Biostruc-residue-graph-set ::= {
  id {
    other-database {
      db "Standard residue dictionary",
      tag id 1
    }
  },
  residue-graphs {
    {
      id 1,
      descr {
        name "ALA"
      },
      residue-type amino-acid,
      iupac-code {
        "A"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 5,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 6,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 7,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 10,
          name "3HB ",
          iupac-code {
            "3HB "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 7,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 4,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 6,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 2,
      descr {
        name "ALA COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "A"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 5,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 6,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 7,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 9,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 10,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name "3HB ",
          iupac-code {
            "3HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 7,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 12,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 6,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 3,
      descr {
        name "ALA NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "A"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 5,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 6,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 7,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 8,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 10,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 12,
          name "3HB ",
          iupac-code {
            "3HB "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 6,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 11,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 5,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 4,
      descr {
        name "ARG"
      },
      residue-type amino-acid,
      iupac-code {
        "R"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CZ ",
          iupac-code {
            " CZ "
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " HE ",
          iupac-code {
            " HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 10,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 11,
          name " NE ",
          iupac-code {
            " NE "
          },
          element n,
          ionizable-proton false
        },
        {
          id 12,
          name " NH1",
          iupac-code {
            " NH1"
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " NH2",
          iupac-code {
            " NH2"
          },
          element n,
          ionizable-proton false
        },
        {
          id 14,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "1HD ",
          iupac-code {
            "1HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "1HH1",
          iupac-code {
            "1HH1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 19,
          name "1HH2",
          iupac-code {
            "1HH2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 20,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2HD ",
          iupac-code {
            "2HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name "2HH1",
          iupac-code {
            "2HH1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 24,
          name "2HH2",
          iupac-code {
            "2HH2"
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 14,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 12,
          bond-order partial-double
        },
        {
          atom-id-1 6,
          atom-id-2 13,
          bond-order partial-double
        },
        {
          atom-id-1 10,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 24,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 10,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 5,
      descr {
        name "ARG COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "R"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CZ ",
          iupac-code {
            " CZ "
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HE ",
          iupac-code {
            " HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 10,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 11,
          name " NE ",
          iupac-code {
            " NE "
          },
          element n,
          ionizable-proton false
        },
        {
          id 12,
          name " NH1",
          iupac-code {
            " NH1"
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " NH2",
          iupac-code {
            " NH2"
          },
          element n,
          ionizable-proton false
        },
        {
          id 14,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 16,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "1HD ",
          iupac-code {
            "1HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "1HH1",
          iupac-code {
            "1HH1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 20,
          name "1HH2",
          iupac-code {
            "1HH2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 21,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name "2HD ",
          iupac-code {
            "2HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name "2HH1",
          iupac-code {
            "2HH1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 25,
          name "2HH2",
          iupac-code {
            "2HH2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 26,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 14,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 12,
          bond-order partial-double
        },
        {
          atom-id-1 6,
          atom-id-2 13,
          bond-order partial-double
        },
        {
          atom-id-1 10,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 26,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 10,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 6,
      descr {
        name "ARG NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "R"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CZ ",
          iupac-code {
            " CZ "
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HE ",
          iupac-code {
            " HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " NE ",
          iupac-code {
            " NE "
          },
          element n,
          ionizable-proton false
        },
        {
          id 11,
          name " NH1",
          iupac-code {
            " NH1"
          },
          element n,
          ionizable-proton false
        },
        {
          id 12,
          name " NH2",
          iupac-code {
            " NH2"
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 14,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 15,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "1HD ",
          iupac-code {
            "1HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "1HH1",
          iupac-code {
            "1HH1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 19,
          name "1HH2",
          iupac-code {
            "1HH2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 20,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 21,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name "2HD ",
          iupac-code {
            "2HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name "2HH1",
          iupac-code {
            "2HH1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 25,
          name "2HH2",
          iupac-code {
            "2HH2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 26,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 13,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 6,
          atom-id-2 12,
          bond-order partial-double
        },
        {
          atom-id-1 9,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 25,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 9,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 7,
      descr {
        name "ASN"
      },
      residue-type amino-acid,
      iupac-code {
        "N"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 8,
          name " ND2",
          iupac-code {
            " ND2"
          },
          element n,
          ionizable-proton false
        },
        {
          id 9,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " OD1",
          iupac-code {
            " OD1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name "1HD2",
          iupac-code {
            "1HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "2HD2",
          iupac-code {
            "2HD2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 10,
          bond-order double
        },
        {
          atom-id-1 7,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 14,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 7,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 8,
      descr {
        name "ASN COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "N"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 6,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 7,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 8,
          name " ND2",
          iupac-code {
            " ND2"
          },
          element n,
          ionizable-proton false
        },
        {
          id 9,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " OD1",
          iupac-code {
            " OD1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HD2",
          iupac-code {
            "1HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2HD2",
          iupac-code {
            "2HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 10,
          bond-order double
        },
        {
          atom-id-1 7,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 16,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 7,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 9,
      descr {
        name "ASN NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "N"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 6,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 7,
          name " ND2",
          iupac-code {
            " ND2"
          },
          element n,
          ionizable-proton false
        },
        {
          id 8,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 9,
          name " OD1",
          iupac-code {
            " OD1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 11,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name "1HD2",
          iupac-code {
            "1HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 14,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2HD2",
          iupac-code {
            "2HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 8,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 9,
          bond-order double
        },
        {
          atom-id-1 6,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 15,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 6,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 10,
      descr {
        name "ASP"
      },
      residue-type amino-acid,
      iupac-code {
        "D"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HD2",
          iupac-code {
            " HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name " OD1",
          iupac-code {
            " OD1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " OD2",
          iupac-code {
            " OD2"
          },
          element o,
          ionizable-proton false
        },
        {
          id 13,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order partial-double
        },
        {
          atom-id-1 9,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 8,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 9,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 11,
      descr {
        name "ASP COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "D"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 6,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HD2",
          iupac-code {
            " HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 9,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name " OD1",
          iupac-code {
            " OD1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " OD2",
          iupac-code {
            " OD2"
          },
          element o,
          ionizable-proton false
        },
        {
          id 13,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 14,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order partial-double
        },
        {
          atom-id-1 9,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 16,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 9,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 12,
      descr {
        name "ASP NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "D"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 6,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HD2",
          iupac-code {
            " HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 9,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " OD1",
          iupac-code {
            " OD1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name " OD2",
          iupac-code {
            " OD2"
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 13,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 15,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 8,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 7,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 8,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 13,
      descr {
        name "CYS"
      },
      residue-type amino-acid,
      iupac-code {
        "C"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 5,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 6,
          name " HG ",
          iupac-code {
            " HG "
          },
          element h,
          ionizable-proton true
        },
        {
          id 7,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 8,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 9,
          name " SG ",
          iupac-code {
            " SG "
          },
          element s,
          ionizable-proton false
        },
        {
          id 10,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 8,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 6,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 7,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 14,
      descr {
        name "CYS COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "C"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 5,
          name " HG ",
          iupac-code {
            " HG "
          },
          element h,
          ionizable-proton true
        },
        {
          id 6,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 7,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 8,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 9,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " SG ",
          iupac-code {
            " SG "
          },
          element s,
          ionizable-proton false
        },
        {
          id 11,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 8,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 13,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 7,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 15,
      descr {
        name "CYS NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "C"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 5,
          name " HG ",
          iupac-code {
            " HG "
          },
          element h,
          ionizable-proton true
        },
        {
          id 6,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 7,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " SG ",
          iupac-code {
            " SG "
          },
          element s,
          ionizable-proton false
        },
        {
          id 9,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 10,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 12,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 7,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 5,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 6,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 16,
      descr {
        name "GLN"
      },
      residue-type amino-acid,
      iupac-code {
        "Q"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 9,
          name " NE2",
          iupac-code {
            " NE2"
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name " OE1",
          iupac-code {
            " OE1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HE2",
          iupac-code {
            "1HE2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "2HE2",
          iupac-code {
            "2HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 17,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order double
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 16,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 8,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 17,
      descr {
        name "GLN COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "Q"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 8,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 9,
          name " NE2",
          iupac-code {
            " NE2"
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name " OE1",
          iupac-code {
            " OE1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 13,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "1HE2",
          iupac-code {
            "1HE2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "2HE2",
          iupac-code {
            "2HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 18,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order double
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 19,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 8,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 18,
      descr {
        name "GLN NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "Q"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 8,
          name " NE2",
          iupac-code {
            " NE2"
          },
          element n,
          ionizable-proton false
        },
        {
          id 9,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " OE1",
          iupac-code {
            " OE1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 12,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HE2",
          iupac-code {
            "1HE2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 16,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "2HE2",
          iupac-code {
            "2HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 18,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 10,
          bond-order double
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 17,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 7,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 19,
      descr {
        name "GLU"
      },
      residue-type amino-acid,
      iupac-code {
        "E"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 9,
          name " HE2",
          iupac-code {
            " HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 10,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 11,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " OE1",
          iupac-code {
            " OE1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 13,
          name " OE2",
          iupac-code {
            " OE2"
          },
          element o,
          ionizable-proton false
        },
        {
          id 14,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order partial-double
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order partial-double
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 9,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 10,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 20,
      descr {
        name "GLU COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "E"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 8,
          name " HE2",
          iupac-code {
            " HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 9,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 10,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 11,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " OE1",
          iupac-code {
            " OE1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 13,
          name " OE2",
          iupac-code {
            " OE2"
          },
          element o,
          ionizable-proton false
        },
        {
          id 14,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order partial-double
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order partial-double
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 19,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 10,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 21,
      descr {
        name "GLU NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "E"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 8,
          name " HE2",
          iupac-code {
            " HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 9,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name " OE1",
          iupac-code {
            " OE1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " OE2",
          iupac-code {
            " OE2"
          },
          element o,
          ionizable-proton false
        },
        {
          id 13,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 14,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 17,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order partial-double
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 8,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 9,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 22,
      descr {
        name "GLY"
      },
      residue-type amino-acid,
      iupac-code {
        "G"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 4,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 5,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 6,
          name "1HA ",
          iupac-code {
            "1HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name "2HA ",
          iupac-code {
            "2HA "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 5,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 3,
          bond-order single
        }
      }
    },
    {
      id 23,
      descr {
        name "GLY COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "G"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 4,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 5,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 6,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 7,
          name "1HA ",
          iupac-code {
            "1HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name "2HA ",
          iupac-code {
            "2HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 5,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 9,
          bond-order single
        }
      }
    },
    {
      id 24,
      descr {
        name "GLY NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "G"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 4,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 6,
          name "1HA ",
          iupac-code {
            "1HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 8,
          name "2HA ",
          iupac-code {
            "2HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 9,
          bond-order single
        }
      }
    },
    {
      id 25,
      descr {
        name "HIS"
      },
      residue-type amino-acid,
      iupac-code {
        "H"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CE1",
          iupac-code {
            " CE1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 10,
          name " HD2",
          iupac-code {
            " HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 12,
          name " HE2",
          iupac-code {
            " HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 13,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 14,
          name " ND1",
          iupac-code {
            " ND1"
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " NE2",
          iupac-code {
            " NE2"
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 17,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 16,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 15,
          bond-order double
        },
        {
          atom-id-1 6,
          atom-id-2 4,
          bond-order double
        },
        {
          atom-id-1 6,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 12,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 13,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 26,
      descr {
        name "HIS COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "H"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CE1",
          iupac-code {
            " CE1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " HD2",
          iupac-code {
            " HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 10,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 11,
          name " HE2",
          iupac-code {
            " HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 12,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 13,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 14,
          name " ND1",
          iupac-code {
            " ND1"
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " NE2",
          iupac-code {
            " NE2"
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 17,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 18,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 16,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 15,
          bond-order double
        },
        {
          atom-id-1 6,
          atom-id-2 4,
          bond-order double
        },
        {
          atom-id-1 6,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 20,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 13,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 27,
      descr {
        name "HIS NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "H"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CE1",
          iupac-code {
            " CE1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " HD2",
          iupac-code {
            " HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 10,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 11,
          name " HE2",
          iupac-code {
            " HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 12,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " ND1",
          iupac-code {
            " ND1"
          },
          element n,
          ionizable-proton false
        },
        {
          id 14,
          name " NE2",
          iupac-code {
            " NE2"
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 16,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 17,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 19,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 15,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 6,
          atom-id-2 4,
          bond-order double
        },
        {
          atom-id-1 6,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 11,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 12,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 28,
      descr {
        name "ILE"
      },
      residue-type amino-acid,
      iupac-code {
        "I"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG1",
          iupac-code {
            " CG1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CG2",
          iupac-code {
            " CG2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " HB ",
          iupac-code {
            " HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 10,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 11,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name "1HD1",
          iupac-code {
            "1HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HG1",
          iupac-code {
            "1HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "1HG2",
          iupac-code {
            "1HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2HD1",
          iupac-code {
            "2HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "2HG1",
          iupac-code {
            "2HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "2HG2",
          iupac-code {
            "2HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "3HD1",
          iupac-code {
            "3HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "3HG2",
          iupac-code {
            "3HG2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 7,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 10,
          n2 1,
          n3 3,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 5,
          n3 6,
          sign positive
        }
      }
    },
    {
      id 29,
      descr {
        name "ILE COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "I"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG1",
          iupac-code {
            " CG1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CG2",
          iupac-code {
            " CG2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HB ",
          iupac-code {
            " HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 10,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 11,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 13,
          name "1HD1",
          iupac-code {
            "1HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "1HG1",
          iupac-code {
            "1HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "1HG2",
          iupac-code {
            "1HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "2HD1",
          iupac-code {
            "2HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "2HG1",
          iupac-code {
            "2HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "2HG2",
          iupac-code {
            "2HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "3HD1",
          iupac-code {
            "3HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name "3HG2",
          iupac-code {
            "3HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 21,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 10,
          n2 1,
          n3 3,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 5,
          n3 6,
          sign positive
        }
      }
    },
    {
      id 30,
      descr {
        name "ILE NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "I"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG1",
          iupac-code {
            " CG1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CG2",
          iupac-code {
            " CG2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HB ",
          iupac-code {
            " HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 12,
          name "1HD1",
          iupac-code {
            "1HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HG1",
          iupac-code {
            "1HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "1HG2",
          iupac-code {
            "1HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 16,
          name "2HD1",
          iupac-code {
            "2HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "2HG1",
          iupac-code {
            "2HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "2HG2",
          iupac-code {
            "2HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 20,
          name "3HD1",
          iupac-code {
            "3HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "3HG2",
          iupac-code {
            "3HG2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 19,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 9,
          n2 1,
          n3 3,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 5,
          n3 6,
          sign positive
        }
      }
    },
    {
      id 31,
      descr {
        name "LEU"
      },
      residue-type amino-acid,
      iupac-code {
        "L"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " HG ",
          iupac-code {
            " HG "
          },
          element h,
          ionizable-proton true
        },
        {
          id 10,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 11,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HD1",
          iupac-code {
            "1HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "1HD2",
          iupac-code {
            "1HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "2HD1",
          iupac-code {
            "2HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "2HD2",
          iupac-code {
            "2HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "3HD1",
          iupac-code {
            "3HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "3HD2",
          iupac-code {
            "3HD2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 7,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 10,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 32,
      descr {
        name "LEU COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "L"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HG ",
          iupac-code {
            " HG "
          },
          element h,
          ionizable-proton true
        },
        {
          id 9,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 10,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 11,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 13,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "1HD1",
          iupac-code {
            "1HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "1HD2",
          iupac-code {
            "1HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "2HD1",
          iupac-code {
            "2HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "2HD2",
          iupac-code {
            "2HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "3HD1",
          iupac-code {
            "3HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name "3HD2",
          iupac-code {
            "3HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 21,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 10,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 33,
      descr {
        name "LEU NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "L"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HG ",
          iupac-code {
            " HG "
          },
          element h,
          ionizable-proton true
        },
        {
          id 9,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 12,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HD1",
          iupac-code {
            "1HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "1HD2",
          iupac-code {
            "1HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 16,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "2HD1",
          iupac-code {
            "2HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "2HD2",
          iupac-code {
            "2HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 20,
          name "3HD1",
          iupac-code {
            "3HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "3HD2",
          iupac-code {
            "3HD2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 19,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 9,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 34,
      descr {
        name "LYS"
      },
      residue-type amino-acid,
      iupac-code {
        "K"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CE ",
          iupac-code {
            " CE "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " NZ ",
          iupac-code {
            " NZ "
          },
          element n,
          ionizable-proton false
        },
        {
          id 11,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HD ",
          iupac-code {
            "1HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "1HE ",
          iupac-code {
            "1HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "1HZ ",
          iupac-code {
            "1HZ "
          },
          element h,
          ionizable-proton true
        },
        {
          id 17,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "2HD ",
          iupac-code {
            "2HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "2HE ",
          iupac-code {
            "2HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2HZ ",
          iupac-code {
            "2HZ "
          },
          element h,
          ionizable-proton true
        },
        {
          id 22,
          name "3HZ ",
          iupac-code {
            "3HZ "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 22,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 9,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 35,
      descr {
        name "LYS COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "K"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CE ",
          iupac-code {
            " CE "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 9,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " NZ ",
          iupac-code {
            " NZ "
          },
          element n,
          ionizable-proton false
        },
        {
          id 11,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 13,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "1HD ",
          iupac-code {
            "1HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "1HE ",
          iupac-code {
            "1HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "1HZ ",
          iupac-code {
            "1HZ "
          },
          element h,
          ionizable-proton true
        },
        {
          id 18,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "2HD ",
          iupac-code {
            "2HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name "2HE ",
          iupac-code {
            "2HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name "2HZ ",
          iupac-code {
            "2HZ "
          },
          element h,
          ionizable-proton true
        },
        {
          id 23,
          name "3HZ ",
          iupac-code {
            "3HZ "
          },
          element h,
          ionizable-proton true
        },
        {
          id 24,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 24,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 9,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 36,
      descr {
        name "LYS NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "K"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CE ",
          iupac-code {
            " CE "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 9,
          name " NZ ",
          iupac-code {
            " NZ "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 12,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HD ",
          iupac-code {
            "1HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "1HE ",
          iupac-code {
            "1HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "1HZ ",
          iupac-code {
            "1HZ "
          },
          element h,
          ionizable-proton true
        },
        {
          id 17,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 18,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "2HD ",
          iupac-code {
            "2HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name "2HE ",
          iupac-code {
            "2HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name "2HZ ",
          iupac-code {
            "2HZ "
          },
          element h,
          ionizable-proton true
        },
        {
          id 23,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 24,
          name "3HZ ",
          iupac-code {
            "3HZ "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 24,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 8,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 37,
      descr {
        name "MET"
      },
      residue-type amino-acid,
      iupac-code {
        "M"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CE ",
          iupac-code {
            " CE "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 9,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " SD ",
          iupac-code {
            " SD "
          },
          element s,
          ionizable-proton false
        },
        {
          id 11,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name "1HE ",
          iupac-code {
            "1HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2HE ",
          iupac-code {
            "2HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "3HE ",
          iupac-code {
            "3HE "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 4,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 8,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 38,
      descr {
        name "MET COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "M"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CE ",
          iupac-code {
            " CE "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 8,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 9,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name " SD ",
          iupac-code {
            " SD "
          },
          element s,
          ionizable-proton false
        },
        {
          id 12,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HE ",
          iupac-code {
            "1HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "2HE ",
          iupac-code {
            "2HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "3HE ",
          iupac-code {
            "3HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 19,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 8,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 39,
      descr {
        name "MET NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "M"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CE ",
          iupac-code {
            " CE "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 8,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 9,
          name " SD ",
          iupac-code {
            " SD "
          },
          element s,
          ionizable-proton false
        },
        {
          id 10,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 11,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name "1HE ",
          iupac-code {
            "1HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 15,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "2HE ",
          iupac-code {
            "2HE "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 19,
          name "3HE ",
          iupac-code {
            "3HE "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 8,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 4,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 7,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 40,
      descr {
        name "PHE"
      },
      residue-type amino-acid,
      iupac-code {
        "F"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CE1",
          iupac-code {
            " CE1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " CE2",
          iupac-code {
            " CE2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " CZ ",
          iupac-code {
            " CZ "
          },
          element c,
          ionizable-proton false
        },
        {
          id 10,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name " HD2",
          iupac-code {
            " HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 15,
          name " HE2",
          iupac-code {
            " HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 16,
          name " HZ ",
          iupac-code {
            " HZ "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 19,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 18,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 6,
          bond-order partial-double
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order partial-double
        },
        {
          atom-id-1 5,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 6,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 7,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 4,
          bond-order partial-double
        },
        {
          atom-id-1 8,
          atom-id-2 5,
          bond-order partial-double
        },
        {
          atom-id-1 9,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 10,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 17,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 41,
      descr {
        name "PHE COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "F"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CE1",
          iupac-code {
            " CE1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " CE2",
          iupac-code {
            " CE2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " CZ ",
          iupac-code {
            " CZ "
          },
          element c,
          ionizable-proton false
        },
        {
          id 10,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name " HD2",
          iupac-code {
            " HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 14,
          name " HE2",
          iupac-code {
            " HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 15,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 16,
          name " HZ ",
          iupac-code {
            " HZ "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 19,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 20,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 18,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 6,
          bond-order partial-double
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order partial-double
        },
        {
          atom-id-1 5,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 6,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 7,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 4,
          bond-order partial-double
        },
        {
          atom-id-1 8,
          atom-id-2 5,
          bond-order partial-double
        },
        {
          atom-id-1 9,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 22,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 17,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 42,
      descr {
        name "PHE NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "F"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CE1",
          iupac-code {
            " CE1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " CE2",
          iupac-code {
            " CE2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " CZ ",
          iupac-code {
            " CZ "
          },
          element c,
          ionizable-proton false
        },
        {
          id 10,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name " HD2",
          iupac-code {
            " HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 14,
          name " HE2",
          iupac-code {
            " HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 15,
          name " HZ ",
          iupac-code {
            " HZ "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 17,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 18,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 19,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 21,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 17,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 6,
          bond-order partial-double
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order partial-double
        },
        {
          atom-id-1 5,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 6,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 7,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 4,
          bond-order partial-double
        },
        {
          atom-id-1 8,
          atom-id-2 5,
          bond-order partial-double
        },
        {
          atom-id-1 9,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 22,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 16,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 43,
      descr {
        name "PRO"
      },
      residue-type amino-acid,
      iupac-code {
        "P"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 8,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 9,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 10,
          name "1HD ",
          iupac-code {
            "1HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "2HD ",
          iupac-code {
            "2HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 8,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 4,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 7,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 44,
      descr {
        name "PRO COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "P"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 8,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 9,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name "1HD ",
          iupac-code {
            "1HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2HD ",
          iupac-code {
            "2HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 7,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 8,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 45,
      descr {
        name "PRO NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "P"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD ",
          iupac-code {
            " CD "
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 8,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 9,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 10,
          name "1HD ",
          iupac-code {
            "1HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name "1HG ",
          iupac-code {
            "1HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 13,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "2HD ",
          iupac-code {
            "2HD "
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2HG ",
          iupac-code {
            "2HG "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 8,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 16,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 7,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 46,
      descr {
        name "SER"
      },
      residue-type amino-acid,
      iupac-code {
        "S"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 5,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 6,
          name " HG ",
          iupac-code {
            " HG "
          },
          element h,
          ionizable-proton true
        },
        {
          id 7,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 8,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 9,
          name " OG ",
          iupac-code {
            " OG "
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 8,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 6,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 7,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 47,
      descr {
        name "SER COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "S"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 5,
          name " HG ",
          iupac-code {
            " HG "
          },
          element h,
          ionizable-proton true
        },
        {
          id 6,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 7,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 8,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 9,
          name " OG ",
          iupac-code {
            " OG "
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 8,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 13,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 7,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 48,
      descr {
        name "SER NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "S"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 5,
          name " HG ",
          iupac-code {
            " HG "
          },
          element h,
          ionizable-proton true
        },
        {
          id 6,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 7,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " OG ",
          iupac-code {
            " OG "
          },
          element o,
          ionizable-proton false
        },
        {
          id 9,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 10,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 12,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 7,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 5,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 6,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 49,
      descr {
        name "THR"
      },
      residue-type amino-acid,
      iupac-code {
        "T"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CG2",
          iupac-code {
            " CG2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HB ",
          iupac-code {
            " HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HG1",
          iupac-code {
            " HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name " OG1",
          iupac-code {
            " OG1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name "1HG2",
          iupac-code {
            "1HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "2HG2",
          iupac-code {
            "2HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "3HG2",
          iupac-code {
            "3HG2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 8,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 9,
          n2 1,
          n3 3,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 11,
          n3 4,
          sign positive
        }
      }
    },
    {
      id 50,
      descr {
        name "THR COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "T"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CG2",
          iupac-code {
            " CG2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 6,
          name " HB ",
          iupac-code {
            " HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HG1",
          iupac-code {
            " HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 9,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name " OG1",
          iupac-code {
            " OG1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 13,
          name "1HG2",
          iupac-code {
            "1HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "2HG2",
          iupac-code {
            "2HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "3HG2",
          iupac-code {
            "3HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 16,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 9,
          n2 1,
          n3 3,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 11,
          n3 4,
          sign positive
        }
      }
    },
    {
      id 51,
      descr {
        name "THR NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "T"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CG2",
          iupac-code {
            " CG2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 6,
          name " HB ",
          iupac-code {
            " HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HG1",
          iupac-code {
            " HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 9,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " OG1",
          iupac-code {
            " OG1"
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 12,
          name "1HG2",
          iupac-code {
            "1HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 14,
          name "2HG2",
          iupac-code {
            "2HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 16,
          name "3HG2",
          iupac-code {
            "3HG2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 7,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 8,
          n2 1,
          n3 3,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 10,
          n3 4,
          sign positive
        }
      }
    },
    {
      id 52,
      descr {
        name "TRP"
      },
      residue-type amino-acid,
      iupac-code {
        "W"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CE2",
          iupac-code {
            " CE2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " CE3",
          iupac-code {
            " CE3"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " CH2",
          iupac-code {
            " CH2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 10,
          name " CZ2",
          iupac-code {
            " CZ2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " CZ3",
          iupac-code {
            " CZ3"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 16,
          name " HE3",
          iupac-code {
            " HE3"
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name " HH2",
          iupac-code {
            " HH2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name " HZ2",
          iupac-code {
            " HZ2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name " HZ3",
          iupac-code {
            " HZ3"
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 21,
          name " NE1",
          iupac-code {
            " NE1"
          },
          element n,
          ionizable-proton false
        },
        {
          id 22,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 23,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 22,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order partial-double
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order partial-double
        },
        {
          atom-id-1 6,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 7,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 4,
          bond-order double
        },
        {
          atom-id-1 8,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 10,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 11,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 21,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 21,
          atom-id-2 15,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 20,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 53,
      descr {
        name "TRP COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "W"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CE2",
          iupac-code {
            " CE2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " CE3",
          iupac-code {
            " CE3"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " CH2",
          iupac-code {
            " CH2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 10,
          name " CZ2",
          iupac-code {
            " CZ2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " CZ3",
          iupac-code {
            " CZ3"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 15,
          name " HE3",
          iupac-code {
            " HE3"
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name " HH2",
          iupac-code {
            " HH2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 18,
          name " HZ2",
          iupac-code {
            " HZ2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name " HZ3",
          iupac-code {
            " HZ3"
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 21,
          name " NE1",
          iupac-code {
            " NE1"
          },
          element n,
          ionizable-proton false
        },
        {
          id 22,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 23,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 24,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 22,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order partial-double
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order partial-double
        },
        {
          atom-id-1 6,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 7,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 4,
          bond-order double
        },
        {
          atom-id-1 8,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 10,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 11,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 21,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 21,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 23,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 26,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 20,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 54,
      descr {
        name "TRP NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "W"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CE2",
          iupac-code {
            " CE2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " CE3",
          iupac-code {
            " CE3"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " CH2",
          iupac-code {
            " CH2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 10,
          name " CZ2",
          iupac-code {
            " CZ2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " CZ3",
          iupac-code {
            " CZ3"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 15,
          name " HE3",
          iupac-code {
            " HE3"
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name " HH2",
          iupac-code {
            " HH2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name " HZ2",
          iupac-code {
            " HZ2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name " HZ3",
          iupac-code {
            " HZ3"
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 20,
          name " NE1",
          iupac-code {
            " NE1"
          },
          element n,
          ionizable-proton false
        },
        {
          id 21,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 22,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 23,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 25,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 21,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order partial-double
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order partial-double
        },
        {
          atom-id-1 6,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order partial-double
        },
        {
          atom-id-1 7,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 4,
          bond-order double
        },
        {
          atom-id-1 8,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 10,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 11,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 14,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 19,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 55,
      descr {
        name "TYR"
      },
      residue-type amino-acid,
      iupac-code {
        "Y"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CE1",
          iupac-code {
            " CE1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " CE2",
          iupac-code {
            " CE2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " CZ ",
          iupac-code {
            " CZ "
          },
          element c,
          ionizable-proton false
        },
        {
          id 10,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name " HD2",
          iupac-code {
            " HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 15,
          name " HE2",
          iupac-code {
            " HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 16,
          name " HH ",
          iupac-code {
            " HH "
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 19,
          name " OH ",
          iupac-code {
            " OH "
          },
          element o,
          ionizable-proton false
        },
        {
          id 20,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 18,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 6,
          bond-order partial-double
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order partial-double
        },
        {
          atom-id-1 5,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 6,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 7,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 4,
          bond-order partial-double
        },
        {
          atom-id-1 8,
          atom-id-2 5,
          bond-order partial-double
        },
        {
          atom-id-1 9,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 16,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 17,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 56,
      descr {
        name "TYR COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "Y"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CE1",
          iupac-code {
            " CE1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " CE2",
          iupac-code {
            " CE2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " CZ ",
          iupac-code {
            " CZ "
          },
          element c,
          ionizable-proton false
        },
        {
          id 10,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name " HD2",
          iupac-code {
            " HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 14,
          name " HE2",
          iupac-code {
            " HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 15,
          name " HH ",
          iupac-code {
            " HH "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 17,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 19,
          name " OH ",
          iupac-code {
            " OH "
          },
          element o,
          ionizable-proton false
        },
        {
          id 20,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 21,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 18,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 6,
          bond-order partial-double
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order partial-double
        },
        {
          atom-id-1 5,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 6,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 7,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 4,
          bond-order partial-double
        },
        {
          atom-id-1 8,
          atom-id-2 5,
          bond-order partial-double
        },
        {
          atom-id-1 9,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 23,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 17,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 57,
      descr {
        name "TYR NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "Y"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CD1",
          iupac-code {
            " CD1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CD2",
          iupac-code {
            " CD2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " CE1",
          iupac-code {
            " CE1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " CE2",
          iupac-code {
            " CE2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " CG ",
          iupac-code {
            " CG "
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " CZ ",
          iupac-code {
            " CZ "
          },
          element c,
          ionizable-proton false
        },
        {
          id 10,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 11,
          name " HD1",
          iupac-code {
            " HD1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name " HD2",
          iupac-code {
            " HD2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name " HE1",
          iupac-code {
            " HE1"
          },
          element h,
          ionizable-proton true
        },
        {
          id 14,
          name " HE2",
          iupac-code {
            " HE2"
          },
          element h,
          ionizable-proton true
        },
        {
          id 15,
          name " HH ",
          iupac-code {
            " HH "
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 17,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 18,
          name " OH ",
          iupac-code {
            " OH "
          },
          element o,
          ionizable-proton false
        },
        {
          id 19,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 20,
          name "1HB ",
          iupac-code {
            "1HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 22,
          name "2HB ",
          iupac-code {
            "2HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 17,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 6,
          bond-order partial-double
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order partial-double
        },
        {
          atom-id-1 5,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 6,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 7,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 4,
          bond-order partial-double
        },
        {
          atom-id-1 8,
          atom-id-2 5,
          bond-order partial-double
        },
        {
          atom-id-1 9,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 21,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 23,
          atom-id-2 16,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 16,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 58,
      descr {
        name "VAL"
      },
      residue-type amino-acid,
      iupac-code {
        "V"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CG1",
          iupac-code {
            " CG1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG2",
          iupac-code {
            " CG2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HB ",
          iupac-code {
            " HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 9,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name "1HG1",
          iupac-code {
            "1HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name "1HG2",
          iupac-code {
            "1HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "2HG1",
          iupac-code {
            "2HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "2HG2",
          iupac-code {
            "2HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "3HG1",
          iupac-code {
            "3HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "3HG2",
          iupac-code {
            "3HG2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 6,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 9,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 59,
      descr {
        name "VAL COOH"
      },
      residue-type amino-acid,
      iupac-code {
        "V"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CG1",
          iupac-code {
            " CG1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG2",
          iupac-code {
            " CG2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HB ",
          iupac-code {
            " HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " HXT",
          iupac-code {
            " HXT"
          },
          element h,
          ionizable-proton true
        },
        {
          id 9,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 11,
          name " OXT",
          iupac-code {
            " OXT"
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name "1HG1",
          iupac-code {
            "1HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "1HG2",
          iupac-code {
            "1HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 14,
          name "2HG1",
          iupac-code {
            "2HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2HG2",
          iupac-code {
            "2HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "3HG1",
          iupac-code {
            "3HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 17,
          name "3HG2",
          iupac-code {
            "3HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name " H  ",
          iupac-code {
            " H  "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 10,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 18,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 9,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 60,
      descr {
        name "VAL NH3+"
      },
      residue-type amino-acid,
      iupac-code {
        "V"
      },
      atoms {
        {
          id 1,
          name " C  ",
          iupac-code {
            " C  "
          },
          element c,
          ionizable-proton false
        },
        {
          id 2,
          name " CA ",
          iupac-code {
            " CA "
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " CB ",
          iupac-code {
            " CB "
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " CG1",
          iupac-code {
            " CG1"
          },
          element c,
          ionizable-proton false
        },
        {
          id 5,
          name " CG2",
          iupac-code {
            " CG2"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " HA ",
          iupac-code {
            " HA "
          },
          element h,
          ionizable-proton false
        },
        {
          id 7,
          name " HB ",
          iupac-code {
            " HB "
          },
          element h,
          ionizable-proton false
        },
        {
          id 8,
          name " N  ",
          iupac-code {
            " N  "
          },
          element n,
          ionizable-proton false
        },
        {
          id 9,
          name " O  ",
          iupac-code {
            " O  "
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name "1H  ",
          iupac-code {
            "1H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 11,
          name "1HG1",
          iupac-code {
            "1HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 12,
          name "1HG2",
          iupac-code {
            "1HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 13,
          name "2H  ",
          iupac-code {
            "2H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 14,
          name "2HG1",
          iupac-code {
            "2HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 15,
          name "2HG2",
          iupac-code {
            "2HG2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 16,
          name "3H  ",
          iupac-code {
            "3H  "
          },
          element h,
          ionizable-proton true
        },
        {
          id 17,
          name "3HG1",
          iupac-code {
            "3HG1"
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "3HG2",
          iupac-code {
            "3HG2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 9,
          bond-order partial-double
        },
        {
          atom-id-1 2,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 16,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 2,
          n1 8,
          n2 1,
          n3 3,
          sign positive
        }
      }
    },
    {
      id 61,
      descr {
        name "  A DNA"
      },
      residue-type deoxyribonucleotide,
      iupac-code {
        "A"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N9 ",
          iupac-code {
            " N9 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C8 ",
          iupac-code {
            " C8 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " N7 ",
          iupac-code {
            " N7 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 16,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " N6 ",
          iupac-code {
            " N6 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 19,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 21,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 22,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name "1H2*",
          iupac-code {
            "1H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name "2H2*",
          iupac-code {
            "2H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " H8 ",
          iupac-code {
            " H8 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name "1HN6",
          iupac-code {
            "1HN6"
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name "2HN6",
          iupac-code {
            "2HN6"
          },
          element h,
          ionizable-proton false
        },
        {
          id 32,
          name " H2 ",
          iupac-code {
            " H2 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 33,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 34,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 21,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order double
        },
        {
          atom-id-1 17,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 20,
          bond-order double
        },
        {
          atom-id-1 19,
          atom-id-2 32,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 33,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 34,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 62,
      descr {
        name "  A DNA 3'OH"
      },
      residue-type deoxyribonucleotide,
      iupac-code {
        "A"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N9 ",
          iupac-code {
            " N9 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C8 ",
          iupac-code {
            " C8 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " N7 ",
          iupac-code {
            " N7 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 16,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " N6 ",
          iupac-code {
            " N6 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 19,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 21,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 22,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name "1H2*",
          iupac-code {
            "1H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name "2H2*",
          iupac-code {
            "2H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " H8 ",
          iupac-code {
            " H8 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name "1HN6",
          iupac-code {
            "1HN6"
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name "2HN6",
          iupac-code {
            "2HN6"
          },
          element h,
          ionizable-proton false
        },
        {
          id 32,
          name " H2 ",
          iupac-code {
            " H2 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 33,
          name " H3T",
          iupac-code {
            " H3T"
          },
          element h,
          ionizable-proton false
        },
        {
          id 34,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 35,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 21,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order double
        },
        {
          atom-id-1 17,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 20,
          bond-order double
        },
        {
          atom-id-1 19,
          atom-id-2 32,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 33,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 34,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 35,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 63,
      descr {
        name "  A DNA 5'OH"
      },
      residue-type deoxyribonucleotide,
      iupac-code {
        "A"
      },
      atoms {
        {
          id 1,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 2,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 7,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " N9 ",
          iupac-code {
            " N9 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " C8 ",
          iupac-code {
            " C8 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " N7 ",
          iupac-code {
            " N7 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 12,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 13,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " N6 ",
          iupac-code {
            " N6 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 19,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name "1H2*",
          iupac-code {
            "1H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name "2H2*",
          iupac-code {
            "2H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H8 ",
          iupac-code {
            " H8 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name "1HN6",
          iupac-code {
            "1HN6"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name "2HN6",
          iupac-code {
            "2HN6"
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " H2 ",
          iupac-code {
            " H2 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name " H5T",
          iupac-code {
            " H5T"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order double
        },
        {
          atom-id-1 10,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 18,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order double
        },
        {
          atom-id-1 14,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 30,
          atom-id-2 1,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 5,
          n1 3,
          n2 7,
          n3 6,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 5,
          n3 4,
          sign positive
        },
        {
          c 8,
          n1 4,
          n2 7,
          n3 9,
          sign positive
        }
      }
    },
    {
      id 64,
      descr {
        name "  C DNA"
      },
      residue-type deoxyribonucleotide,
      iupac-code {
        "C"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " O2 ",
          iupac-code {
            " O2 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " N4 ",
          iupac-code {
            " N4 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 19,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name "1H2*",
          iupac-code {
            "1H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name "2H2*",
          iupac-code {
            "2H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name "1HN4",
          iupac-code {
            "1HN4"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name "2HN4",
          iupac-code {
            "2HN4"
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " H5 ",
          iupac-code {
            " H5 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name " H6 ",
          iupac-code {
            " H6 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 32,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order double
        },
        {
          atom-id-1 18,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 32,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 65,
      descr {
        name "  C DNA 3'OH"
      },
      residue-type deoxyribonucleotide,
      iupac-code {
        "C"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " O2 ",
          iupac-code {
            " O2 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " N4 ",
          iupac-code {
            " N4 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 19,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name "1H2*",
          iupac-code {
            "1H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name "2H2*",
          iupac-code {
            "2H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name "1HN4",
          iupac-code {
            "1HN4"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name "2HN4",
          iupac-code {
            "2HN4"
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " H5 ",
          iupac-code {
            " H5 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name " H6 ",
          iupac-code {
            " H6 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name " H3T",
          iupac-code {
            " H3T"
          },
          element h,
          ionizable-proton false
        },
        {
          id 32,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 33,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order double
        },
        {
          atom-id-1 18,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 31,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 32,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 33,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 66,
      descr {
        name "  C DNA 5'OH"
      },
      residue-type deoxyribonucleotide,
      iupac-code {
        "C"
      },
      atoms {
        {
          id 1,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 2,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 7,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " O2 ",
          iupac-code {
            " O2 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " N4 ",
          iupac-code {
            " N4 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 16,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "1H2*",
          iupac-code {
            "1H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name "2H2*",
          iupac-code {
            "2H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name "1HN4",
          iupac-code {
            "1HN4"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name "2HN4",
          iupac-code {
            "2HN4"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H5 ",
          iupac-code {
            " H5 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " H6 ",
          iupac-code {
            " H6 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name " H5T",
          iupac-code {
            " H5T"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order double
        },
        {
          atom-id-1 10,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order double
        },
        {
          atom-id-1 15,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 28,
          atom-id-2 1,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 5,
          n1 3,
          n2 7,
          n3 6,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 5,
          n3 4,
          sign positive
        },
        {
          c 8,
          n1 4,
          n2 7,
          n3 9,
          sign positive
        }
      }
    },
    {
      id 67,
      descr {
        name "  G DNA"
      },
      residue-type deoxyribonucleotide,
      iupac-code {
        "G"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N9 ",
          iupac-code {
            " N9 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C8 ",
          iupac-code {
            " C8 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " N7 ",
          iupac-code {
            " N7 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 16,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " O6 ",
          iupac-code {
            " O6 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 18,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 19,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name " N2 ",
          iupac-code {
            " N2 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 21,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 22,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 23,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name "1H2*",
          iupac-code {
            "1H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name "2H2*",
          iupac-code {
            "2H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name " H8 ",
          iupac-code {
            " H8 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name " H1 ",
          iupac-code {
            " H1 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 32,
          name "1HN2",
          iupac-code {
            "1HN2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 33,
          name "2HN2",
          iupac-code {
            "2HN2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 34,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 35,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 22,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 21,
          bond-order double
        },
        {
          atom-id-1 20,
          atom-id-2 32,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 33,
          bond-order single
        },
        {
          atom-id-1 21,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 34,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 35,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 68,
      descr {
        name "  G DNA 3'OH"
      },
      residue-type deoxyribonucleotide,
      iupac-code {
        "G"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N9 ",
          iupac-code {
            " N9 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C8 ",
          iupac-code {
            " C8 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " N7 ",
          iupac-code {
            " N7 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 16,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " O6 ",
          iupac-code {
            " O6 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 18,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 19,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name " N2 ",
          iupac-code {
            " N2 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 21,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 22,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 23,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name "1H2*",
          iupac-code {
            "1H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name "2H2*",
          iupac-code {
            "2H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name " H8 ",
          iupac-code {
            " H8 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name " H1 ",
          iupac-code {
            " H1 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 32,
          name "1HN2",
          iupac-code {
            "1HN2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 33,
          name "2HN2",
          iupac-code {
            "2HN2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 34,
          name " H3T",
          iupac-code {
            " H3T"
          },
          element h,
          ionizable-proton false
        },
        {
          id 35,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 36,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 22,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 21,
          bond-order double
        },
        {
          atom-id-1 20,
          atom-id-2 32,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 33,
          bond-order single
        },
        {
          atom-id-1 21,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 34,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 35,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 36,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 69,
      descr {
        name "  G DNA 5'OH"
      },
      residue-type deoxyribonucleotide,
      iupac-code {
        "G"
      },
      atoms {
        {
          id 1,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 2,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 7,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " N9 ",
          iupac-code {
            " N9 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " C8 ",
          iupac-code {
            " C8 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " N7 ",
          iupac-code {
            " N7 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 12,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 13,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " O6 ",
          iupac-code {
            " O6 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " N2 ",
          iupac-code {
            " N2 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 19,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name "1H2*",
          iupac-code {
            "1H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name "2H2*",
          iupac-code {
            "2H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " H8 ",
          iupac-code {
            " H8 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name " H1 ",
          iupac-code {
            " H1 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name "1HN2",
          iupac-code {
            "1HN2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name "2HN2",
          iupac-code {
            "2HN2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name " H5T",
          iupac-code {
            " H5T"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order double
        },
        {
          atom-id-1 10,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 19,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order double
        },
        {
          atom-id-1 17,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 31,
          atom-id-2 1,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 5,
          n1 3,
          n2 7,
          n3 6,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 5,
          n3 4,
          sign positive
        },
        {
          c 8,
          n1 4,
          n2 7,
          n3 9,
          sign positive
        }
      }
    },
    {
      id 70,
      descr {
        name "  T DNA"
      },
      residue-type deoxyribonucleotide,
      iupac-code {
        "T"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " O2 ",
          iupac-code {
            " O2 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " O4 ",
          iupac-code {
            " O4 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 18,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 19,
          name " C5M",
          iupac-code {
            " C5M"
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 21,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name "1H2*",
          iupac-code {
            "1H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name "2H2*",
          iupac-code {
            "2H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name " H3 ",
          iupac-code {
            " H3 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name "1H5M",
          iupac-code {
            "1H5M"
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name "2H5M",
          iupac-code {
            "2H5M"
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name "3H5M",
          iupac-code {
            "3H5M"
          },
          element h,
          ionizable-proton false
        },
        {
          id 32,
          name " H6 ",
          iupac-code {
            " H6 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 33,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 34,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 20,
          bond-order double
        },
        {
          atom-id-1 19,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 32,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 33,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 34,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 71,
      descr {
        name "  T DNA 3'OH"
      },
      residue-type deoxyribonucleotide,
      iupac-code {
        "T"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " O2 ",
          iupac-code {
            " O2 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " O4 ",
          iupac-code {
            " O4 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 18,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 19,
          name " C5M",
          iupac-code {
            " C5M"
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 21,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name "1H2*",
          iupac-code {
            "1H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name "2H2*",
          iupac-code {
            "2H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name " H3 ",
          iupac-code {
            " H3 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name "1H5M",
          iupac-code {
            "1H5M"
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name "2H5M",
          iupac-code {
            "2H5M"
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name "3H5M",
          iupac-code {
            "3H5M"
          },
          element h,
          ionizable-proton false
        },
        {
          id 32,
          name " H6 ",
          iupac-code {
            " H6 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 33,
          name " H3T",
          iupac-code {
            " H3T"
          },
          element h,
          ionizable-proton false
        },
        {
          id 34,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 35,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 20,
          bond-order double
        },
        {
          atom-id-1 19,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 32,
          bond-order single
        },
        {
          atom-id-1 33,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 34,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 35,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 72,
      descr {
        name "  T DNA 5'OH"
      },
      residue-type deoxyribonucleotide,
      iupac-code {
        "T"
      },
      atoms {
        {
          id 1,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 2,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 7,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " O2 ",
          iupac-code {
            " O2 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " O4 ",
          iupac-code {
            " O4 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 16,
          name " C5M",
          iupac-code {
            " C5M"
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 18,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name "1H2*",
          iupac-code {
            "1H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name "2H2*",
          iupac-code {
            "2H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H3 ",
          iupac-code {
            " H3 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name "1H5M",
          iupac-code {
            "1H5M"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name "2H5M",
          iupac-code {
            "2H5M"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name "3H5M",
          iupac-code {
            "3H5M"
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " H6 ",
          iupac-code {
            " H6 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name " H5T",
          iupac-code {
            " H5T"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order double
        },
        {
          atom-id-1 10,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 17,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 30,
          atom-id-2 1,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 5,
          n1 3,
          n2 7,
          n3 6,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 5,
          n3 4,
          sign positive
        },
        {
          c 8,
          n1 4,
          n2 7,
          n3 9,
          sign positive
        }
      }
    },
    {
      id 73,
      descr {
        name "  A RNA"
      },
      residue-type ribonucleotide,
      iupac-code {
        "A"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N9 ",
          iupac-code {
            " N9 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C8 ",
          iupac-code {
            " C8 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " N7 ",
          iupac-code {
            " N7 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 16,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " N6 ",
          iupac-code {
            " N6 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 19,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 21,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 22,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " H8 ",
          iupac-code {
            " H8 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name "1HN6",
          iupac-code {
            "1HN6"
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name "2HN6",
          iupac-code {
            "2HN6"
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name " H2 ",
          iupac-code {
            " H2 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 32,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 33,
          name " O2*",
          iupac-code {
            " O2*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 34,
          name " H2*",
          iupac-code {
            " H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 35,
          name " HO2",
          iupac-code {
            " HO2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 21,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order double
        },
        {
          atom-id-1 17,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 20,
          bond-order double
        },
        {
          atom-id-1 19,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 32,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 33,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 34,
          bond-order single
        },
        {
          atom-id-1 33,
          atom-id-2 35,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 74,
      descr {
        name "  A RNA 3'OH"
      },
      residue-type ribonucleotide,
      iupac-code {
        "A"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N9 ",
          iupac-code {
            " N9 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C8 ",
          iupac-code {
            " C8 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " N7 ",
          iupac-code {
            " N7 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 16,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " N6 ",
          iupac-code {
            " N6 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 19,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 21,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 22,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " H8 ",
          iupac-code {
            " H8 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name "1HN6",
          iupac-code {
            "1HN6"
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name "2HN6",
          iupac-code {
            "2HN6"
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name " H2 ",
          iupac-code {
            " H2 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name " H3T",
          iupac-code {
            " H3T"
          },
          element h,
          ionizable-proton false
        },
        {
          id 32,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 33,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 34,
          name " O2*",
          iupac-code {
            " O2*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 35,
          name " H2*",
          iupac-code {
            " H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 36,
          name " HO2",
          iupac-code {
            " HO2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 21,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order double
        },
        {
          atom-id-1 17,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 20,
          bond-order double
        },
        {
          atom-id-1 19,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 31,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 32,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 33,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 34,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 35,
          bond-order single
        },
        {
          atom-id-1 34,
          atom-id-2 36,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 75,
      descr {
        name "  A RNA 5'OH"
      },
      residue-type ribonucleotide,
      iupac-code {
        "A"
      },
      atoms {
        {
          id 1,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 2,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 7,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " N9 ",
          iupac-code {
            " N9 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " C8 ",
          iupac-code {
            " C8 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " N7 ",
          iupac-code {
            " N7 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 12,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 13,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " N6 ",
          iupac-code {
            " N6 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 19,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H8 ",
          iupac-code {
            " H8 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name "1HN6",
          iupac-code {
            "1HN6"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name "2HN6",
          iupac-code {
            "2HN6"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " H2 ",
          iupac-code {
            " H2 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name " H5T",
          iupac-code {
            " H5T"
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " O2*",
          iupac-code {
            " O2*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 30,
          name " H2*",
          iupac-code {
            " H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name " HO2",
          iupac-code {
            " HO2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order double
        },
        {
          atom-id-1 10,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 18,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order double
        },
        {
          atom-id-1 14,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 28,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 29,
          atom-id-2 31,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 5,
          n1 3,
          n2 7,
          n3 6,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 5,
          n3 4,
          sign positive
        },
        {
          c 8,
          n1 4,
          n2 7,
          n3 9,
          sign positive
        }
      }
    },
    {
      id 76,
      descr {
        name "  C RNA"
      },
      residue-type ribonucleotide,
      iupac-code {
        "C"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " O2 ",
          iupac-code {
            " O2 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " N4 ",
          iupac-code {
            " N4 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 19,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name "1HN4",
          iupac-code {
            "1HN4"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name "2HN4",
          iupac-code {
            "2HN4"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " H5 ",
          iupac-code {
            " H5 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name " H6 ",
          iupac-code {
            " H6 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 30,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 31,
          name " O2*",
          iupac-code {
            " O2*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 32,
          name " H2*",
          iupac-code {
            " H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 33,
          name " HO2",
          iupac-code {
            " HO2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order double
        },
        {
          atom-id-1 18,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 32,
          bond-order single
        },
        {
          atom-id-1 31,
          atom-id-2 33,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 77,
      descr {
        name "  C RNA 3'OH"
      },
      residue-type ribonucleotide,
      iupac-code {
        "C"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " O2 ",
          iupac-code {
            " O2 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " N4 ",
          iupac-code {
            " N4 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 19,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name "1HN4",
          iupac-code {
            "1HN4"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name "2HN4",
          iupac-code {
            "2HN4"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " H5 ",
          iupac-code {
            " H5 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name " H6 ",
          iupac-code {
            " H6 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " H3T",
          iupac-code {
            " H3T"
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 31,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 32,
          name " O2*",
          iupac-code {
            " O2*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 33,
          name " H2*",
          iupac-code {
            " H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 34,
          name " HO2",
          iupac-code {
            " HO2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order double
        },
        {
          atom-id-1 18,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 29,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 32,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 33,
          bond-order single
        },
        {
          atom-id-1 32,
          atom-id-2 34,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 78,
      descr {
        name "  C RNA 5'OH"
      },
      residue-type ribonucleotide,
      iupac-code {
        "C"
      },
      atoms {
        {
          id 1,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 2,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 7,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " O2 ",
          iupac-code {
            " O2 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " N4 ",
          iupac-code {
            " N4 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 16,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name "1HN4",
          iupac-code {
            "1HN4"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name "2HN4",
          iupac-code {
            "2HN4"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H5 ",
          iupac-code {
            " H5 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H6 ",
          iupac-code {
            " H6 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H5T",
          iupac-code {
            " H5T"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " O2*",
          iupac-code {
            " O2*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 28,
          name " H2*",
          iupac-code {
            " H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " HO2",
          iupac-code {
            " HO2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order double
        },
        {
          atom-id-1 10,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order double
        },
        {
          atom-id-1 15,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 26,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 27,
          atom-id-2 29,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 5,
          n1 3,
          n2 7,
          n3 6,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 5,
          n3 4,
          sign positive
        },
        {
          c 8,
          n1 4,
          n2 7,
          n3 9,
          sign positive
        }
      }
    },
    {
      id 79,
      descr {
        name "  G RNA"
      },
      residue-type ribonucleotide,
      iupac-code {
        "G"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N9 ",
          iupac-code {
            " N9 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C8 ",
          iupac-code {
            " C8 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " N7 ",
          iupac-code {
            " N7 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 16,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " O6 ",
          iupac-code {
            " O6 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 18,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 19,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name " N2 ",
          iupac-code {
            " N2 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 21,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 22,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 23,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name " H8 ",
          iupac-code {
            " H8 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " H1 ",
          iupac-code {
            " H1 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name "1HN2",
          iupac-code {
            "1HN2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name "2HN2",
          iupac-code {
            "2HN2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 32,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 33,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 34,
          name " O2*",
          iupac-code {
            " O2*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 35,
          name " H2*",
          iupac-code {
            " H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 36,
          name " HO2",
          iupac-code {
            " HO2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 22,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 21,
          bond-order double
        },
        {
          atom-id-1 20,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 21,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 32,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 33,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 34,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 35,
          bond-order single
        },
        {
          atom-id-1 34,
          atom-id-2 36,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 80,
      descr {
        name "  G RNA 3'OH"
      },
      residue-type ribonucleotide,
      iupac-code {
        "G"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N9 ",
          iupac-code {
            " N9 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C8 ",
          iupac-code {
            " C8 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " N7 ",
          iupac-code {
            " N7 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 15,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 16,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " O6 ",
          iupac-code {
            " O6 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 18,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 19,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name " N2 ",
          iupac-code {
            " N2 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 21,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 22,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 23,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name " H8 ",
          iupac-code {
            " H8 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " H1 ",
          iupac-code {
            " H1 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name "1HN2",
          iupac-code {
            "1HN2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name "2HN2",
          iupac-code {
            "2HN2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 32,
          name " H3T",
          iupac-code {
            " H3T"
          },
          element h,
          ionizable-proton false
        },
        {
          id 33,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 34,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 35,
          name " O2*",
          iupac-code {
            " O2*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 36,
          name " H2*",
          iupac-code {
            " H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 37,
          name " HO2",
          iupac-code {
            " HO2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 14,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 22,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 19,
          atom-id-2 21,
          bond-order double
        },
        {
          atom-id-1 20,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 20,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 21,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 32,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 33,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 34,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 35,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 36,
          bond-order single
        },
        {
          atom-id-1 35,
          atom-id-2 37,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 81,
      descr {
        name "  G RNA 5'OH"
      },
      residue-type ribonucleotide,
      iupac-code {
        "G"
      },
      atoms {
        {
          id 1,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 2,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 7,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " N9 ",
          iupac-code {
            " N9 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " C8 ",
          iupac-code {
            " C8 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " N7 ",
          iupac-code {
            " N7 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 12,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 13,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " O6 ",
          iupac-code {
            " O6 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " N2 ",
          iupac-code {
            " N2 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 18,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 19,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H8 ",
          iupac-code {
            " H8 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H1 ",
          iupac-code {
            " H1 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name "1HN2",
          iupac-code {
            "1HN2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name "2HN2",
          iupac-code {
            "2HN2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 29,
          name " H5T",
          iupac-code {
            " H5T"
          },
          element h,
          ionizable-proton false
        },
        {
          id 30,
          name " O2*",
          iupac-code {
            " O2*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 31,
          name " H2*",
          iupac-code {
            " H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 32,
          name " HO2",
          iupac-code {
            " HO2"
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order double
        },
        {
          atom-id-1 10,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 19,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order double
        },
        {
          atom-id-1 17,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 17,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 29,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 30,
          atom-id-2 32,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 5,
          n1 3,
          n2 7,
          n3 6,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 5,
          n3 4,
          sign positive
        },
        {
          c 8,
          n1 4,
          n2 7,
          n3 9,
          sign positive
        }
      }
    },
    {
      id 82,
      descr {
        name "  U RNA"
      },
      residue-type ribonucleotide,
      iupac-code {
        "U"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " O2 ",
          iupac-code {
            " O2 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " O4 ",
          iupac-code {
            " O4 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 18,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 19,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H3 ",
          iupac-code {
            " H3 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H6 ",
          iupac-code {
            " H6 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 28,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 29,
          name " O2*",
          iupac-code {
            " O2*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 30,
          name " H2*",
          iupac-code {
            " H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 31,
          name " HO2",
          iupac-code {
            " HO2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 32,
          name " H5 ",
          iupac-code {
            " H5 "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order double
        },
        {
          atom-id-1 19,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 29,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 32,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 83,
      descr {
        name "  U RNA 3'OH"
      },
      residue-type ribonucleotide,
      iupac-code {
        "U"
      },
      atoms {
        {
          id 1,
          name " P  ",
          iupac-code {
            " P  "
          },
          element p,
          ionizable-proton false
        },
        {
          id 2,
          name " O1P",
          iupac-code {
            " O1P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 3,
          name " O2P",
          iupac-code {
            " O2P"
          },
          element o,
          ionizable-proton false
        },
        {
          id 4,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 7,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 8,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 10,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 12,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " O2 ",
          iupac-code {
            " O2 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 16,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name " O4 ",
          iupac-code {
            " O4 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 18,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 19,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 20,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " H3 ",
          iupac-code {
            " H3 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 26,
          name " H6 ",
          iupac-code {
            " H6 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " H3T",
          iupac-code {
            " H3T"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name " H1P",
          iupac-code {
            " H1P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 29,
          name " H2P",
          iupac-code {
            " H2P"
          },
          element h,
          ionizable-proton true
        },
        {
          id 30,
          name " O2*",
          iupac-code {
            " O2*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 31,
          name " H2*",
          iupac-code {
            " H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 32,
          name " HO2",
          iupac-code {
            " HO2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 33,
          name " H5 ",
          iupac-code {
            " H5 "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 3,
          bond-order partial-double
        },
        {
          atom-id-1 1,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 6,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 11,
          atom-id-2 24,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 16,
          atom-id-2 17,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 19,
          bond-order double
        },
        {
          atom-id-1 19,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 27,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 28,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 29,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 30,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 31,
          bond-order single
        },
        {
          atom-id-1 30,
          atom-id-2 32,
          bond-order single
        },
        {
          atom-id-1 18,
          atom-id-2 33,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 8,
          n1 6,
          n2 10,
          n3 9,
          sign positive
        },
        {
          c 6,
          n1 5,
          n2 8,
          n3 7,
          sign positive
        },
        {
          c 11,
          n1 7,
          n2 10,
          n3 12,
          sign positive
        }
      }
    },
    {
      id 84,
      descr {
        name "  U RNA 5'OH"
      },
      residue-type ribonucleotide,
      iupac-code {
        "U"
      },
      atoms {
        {
          id 1,
          name " O5*",
          iupac-code {
            " O5*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 2,
          name " C5*",
          iupac-code {
            " C5*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 3,
          name " C4*",
          iupac-code {
            " C4*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 4,
          name " O4*",
          iupac-code {
            " O4*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 5,
          name " C3*",
          iupac-code {
            " C3*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 6,
          name " O3*",
          iupac-code {
            " O3*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 7,
          name " C2*",
          iupac-code {
            " C2*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 8,
          name " C1*",
          iupac-code {
            " C1*"
          },
          element c,
          ionizable-proton false
        },
        {
          id 9,
          name " N1 ",
          iupac-code {
            " N1 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 10,
          name " C2 ",
          iupac-code {
            " C2 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 11,
          name " O2 ",
          iupac-code {
            " O2 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 12,
          name " N3 ",
          iupac-code {
            " N3 "
          },
          element n,
          ionizable-proton false
        },
        {
          id 13,
          name " C4 ",
          iupac-code {
            " C4 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 14,
          name " O4 ",
          iupac-code {
            " O4 "
          },
          element o,
          ionizable-proton false
        },
        {
          id 15,
          name " C5 ",
          iupac-code {
            " C5 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 16,
          name " C6 ",
          iupac-code {
            " C6 "
          },
          element c,
          ionizable-proton false
        },
        {
          id 17,
          name "1H5*",
          iupac-code {
            "1H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 18,
          name "2H5*",
          iupac-code {
            "2H5*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 19,
          name " H4*",
          iupac-code {
            " H4*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 20,
          name " H3*",
          iupac-code {
            " H3*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 21,
          name " H1*",
          iupac-code {
            " H1*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 22,
          name " H3 ",
          iupac-code {
            " H3 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 23,
          name " H6 ",
          iupac-code {
            " H6 "
          },
          element h,
          ionizable-proton false
        },
        {
          id 24,
          name " H5T",
          iupac-code {
            " H5T"
          },
          element h,
          ionizable-proton false
        },
        {
          id 25,
          name " O2*",
          iupac-code {
            " O2*"
          },
          element o,
          ionizable-proton false
        },
        {
          id 26,
          name " H2*",
          iupac-code {
            " H2*"
          },
          element h,
          ionizable-proton false
        },
        {
          id 27,
          name " HO2",
          iupac-code {
            " HO2"
          },
          element h,
          ionizable-proton false
        },
        {
          id 28,
          name " H5 ",
          iupac-code {
            " H5 "
          },
          element h,
          ionizable-proton false
        }
      },
      bonds {
        {
          atom-id-1 1,
          atom-id-2 2,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 3,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 17,
          bond-order single
        },
        {
          atom-id-1 2,
          atom-id-2 18,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 4,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 5,
          bond-order single
        },
        {
          atom-id-1 3,
          atom-id-2 19,
          bond-order single
        },
        {
          atom-id-1 4,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 6,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 7,
          bond-order single
        },
        {
          atom-id-1 5,
          atom-id-2 20,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 8,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 9,
          bond-order single
        },
        {
          atom-id-1 8,
          atom-id-2 21,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 10,
          bond-order single
        },
        {
          atom-id-1 9,
          atom-id-2 16,
          bond-order single
        },
        {
          atom-id-1 10,
          atom-id-2 11,
          bond-order double
        },
        {
          atom-id-1 10,
          atom-id-2 12,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 13,
          bond-order single
        },
        {
          atom-id-1 12,
          atom-id-2 22,
          bond-order single
        },
        {
          atom-id-1 13,
          atom-id-2 14,
          bond-order double
        },
        {
          atom-id-1 13,
          atom-id-2 15,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 16,
          bond-order double
        },
        {
          atom-id-1 16,
          atom-id-2 23,
          bond-order single
        },
        {
          atom-id-1 24,
          atom-id-2 1,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 25,
          bond-order single
        },
        {
          atom-id-1 7,
          atom-id-2 26,
          bond-order single
        },
        {
          atom-id-1 25,
          atom-id-2 27,
          bond-order single
        },
        {
          atom-id-1 15,
          atom-id-2 28,
          bond-order single
        }
      },
      chiral-centers {
        {
          c 5,
          n1 3,
          n2 7,
          n3 6,
          sign positive
        },
        {
          c 3,
          n1 2,
          n2 5,
          n3 4,
          sign positive
        },
        {
          c 8,
          n1 4,
          n2 7,
          n3 9,
          sign positive
        }
      }
    }
  }
}
