global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
3HM      3HM '5-hydroxy-6-methylpyridine-3-carboxy' non-polymer        17  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3HM
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 3HM           OAG    O    OC       -0.500      0.000    0.000    0.000
 3HM           CAF    C    C         0.000     -1.062   -0.662    0.005
 3HM           OAA    O    OC       -0.500     -1.019   -1.912    0.018
 3HM           CAE    C    CR6       0.000     -2.366    0.033   -0.002
 3HM           CAK    C    CR16      0.000     -3.557   -0.695    0.004
 3HM           HAK    H    H         0.000     -3.524   -1.778    0.015
 3HM           NAJ    N    NRD6      0.000     -4.721   -0.080   -0.003
 3HM           CAD    C    CR16      0.000     -2.428    1.431   -0.016
 3HM           HAD    H    H         0.000     -1.523    2.027   -0.018
 3HM           CAC    C    CR6       0.000     -3.677    2.034   -0.029
 3HM           OAB    O    OH1       0.000     -3.788    3.388   -0.047
 3HM           HOAB   H    H         0.000     -3.814    3.721    0.860
 3HM           CAI    C    CR6       0.000     -4.814    1.235   -0.015
 3HM           CAH    C    CH3       0.000     -6.175    1.883   -0.023
 3HM           HAHB   H    H         0.000     -6.865    1.262    0.486
 3HM           HAHA   H    H         0.000     -6.122    2.823    0.462
 3HM           HAH    H    H         0.000     -6.495    2.020   -1.024
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 3HM      OAG    n/a    CAF    START
 3HM      CAF    OAG    CAE    .
 3HM      OAA    CAF    .      .
 3HM      CAE    CAF    CAD    .
 3HM      CAK    CAE    NAJ    .
 3HM      HAK    CAK    .      .
 3HM      NAJ    CAK    .      .
 3HM      CAD    CAE    CAC    .
 3HM      HAD    CAD    .      .
 3HM      CAC    CAD    CAI    .
 3HM      OAB    CAC    HOAB   .
 3HM      HOAB   OAB    .      .
 3HM      CAI    CAC    CAH    .
 3HM      CAH    CAI    HAH    .
 3HM      HAHB   CAH    .      .
 3HM      HAHA   CAH    .      .
 3HM      HAH    CAH    .      END
 3HM      CAI    NAJ    .    ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
 3HM      CAH    CAI       single      1.506    0.020
 3HM      HAH    CAH       single      1.059    0.020
 3HM      HAHA   CAH       single      1.059    0.020
 3HM      HAHB   CAH       single      1.059    0.020
 3HM      CAI    NAJ       double      1.350    0.020
 3HM      CAI    CAC       single      1.487    0.020
 3HM      NAJ    CAK       single      1.337    0.020
 3HM      CAK    CAE       double      1.390    0.020
 3HM      HAK    CAK       single      1.083    0.020
 3HM      CAD    CAE       single      1.390    0.020
 3HM      CAE    CAF       single      1.500    0.020
 3HM      CAF    OAG       deloc       1.250    0.020
 3HM      OAA    CAF       deloc       1.250    0.020
 3HM      CAC    CAD       double      1.390    0.020
 3HM      HAD    CAD       single      1.083    0.020
 3HM      OAB    CAC       single      1.362    0.020
 3HM      HOAB   OAB       single      0.967    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 3HM      OAG    CAF    OAA     123.000    3.000
 3HM      OAG    CAF    CAE     120.000    3.000
 3HM      OAA    CAF    CAE     120.000    3.000
 3HM      CAF    CAE    CAK     120.000    3.000
 3HM      CAF    CAE    CAD     120.000    3.000
 3HM      CAK    CAE    CAD     120.000    3.000
 3HM      CAE    CAK    HAK     120.000    3.000
 3HM      CAE    CAK    NAJ     120.000    3.000
 3HM      HAK    CAK    NAJ     120.000    3.000
 3HM      CAK    NAJ    CAI     120.000    3.000
 3HM      CAE    CAD    HAD     120.000    3.000
 3HM      CAE    CAD    CAC     120.000    3.000
 3HM      HAD    CAD    CAC     120.000    3.000
 3HM      CAD    CAC    OAB     120.000    3.000
 3HM      CAD    CAC    CAI     120.000    3.000
 3HM      OAB    CAC    CAI     120.000    3.000
 3HM      CAC    OAB    HOAB    109.470    3.000
 3HM      CAC    CAI    CAH     120.000    3.000
 3HM      CAC    CAI    NAJ     120.000    3.000
 3HM      CAH    CAI    NAJ     120.000    3.000
 3HM      CAI    CAH    HAHB    109.470    3.000
 3HM      CAI    CAH    HAHA    109.470    3.000
 3HM      CAI    CAH    HAH     109.470    3.000
 3HM      HAHB   CAH    HAHA    109.470    3.000
 3HM      HAHB   CAH    HAH     109.470    3.000
 3HM      HAHA   CAH    HAH     109.470    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 3HM      var_1    OAG    CAF    CAE    CAD        0.097   20.000   1
 3HM      CONST_1  CAF    CAE    CAK    NAJ      180.000    0.000   0
 3HM      CONST_2  CAE    CAK    NAJ    CAI        0.000    0.000   0
 3HM      CONST_3  CAF    CAE    CAD    CAC      180.000    0.000   0
 3HM      CONST_4  CAE    CAD    CAC    CAI        0.000    0.000   0
 3HM      var_2    CAD    CAC    OAB    HOAB     -89.789   20.000   1
 3HM      CONST_5  CAD    CAC    CAI    CAH      180.000    0.000   0
 3HM      CONST_6  CAC    CAI    NAJ    CAK        0.000    0.000   0
 3HM      var_3    CAC    CAI    CAH    HAH       89.987   20.000   1
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 3HM      plan-1    CAI       0.020
 3HM      plan-1    CAH       0.020
 3HM      plan-1    NAJ       0.020
 3HM      plan-1    CAC       0.020
 3HM      plan-1    CAK       0.020
 3HM      plan-1    CAE       0.020
 3HM      plan-1    CAD       0.020
 3HM      plan-1    HAK       0.020
 3HM      plan-1    CAF       0.020
 3HM      plan-1    HAD       0.020
 3HM      plan-1    OAB       0.020
 3HM      plan-2    CAF       0.020
 3HM      plan-2    CAE       0.020
 3HM      plan-2    OAA       0.020
 3HM      plan-2    OAG       0.020
# ------------------------------------------------------
