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
HGB      HGB '4-(HYDROXYMERCURY)BENZOIC ACID      ' non-polymer        16  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HGB
#
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
 HGB           O2     O    OC       -0.500      0.000    0.000    0.000
 HGB           C1     C    C         0.000     -0.644    0.000    1.072
 HGB           O1     O    OC       -0.500     -0.038   -0.001    2.166
 HGB           C2     C    CR6       0.000     -2.121    0.000    1.046
 HGB           C3     C    CR16      0.000     -2.802    0.000   -0.173
 HGB           HC3    H    H         0.000     -2.247    0.000   -1.103
 HGB           C4     C    CR16      0.000     -2.844   -0.001    2.241
 HGB           HC4    H    H         0.000     -2.323   -0.006    3.190
 HGB           C6     C    CR16      0.000     -4.223    0.004    2.209
 HGB           HC6    H    H         0.000     -4.785    0.011    3.135
 HGB           C7     C    CR6       0.000     -4.891    0.000    0.997
 HGB           C5     C    CR16      0.000     -4.181    0.000   -0.191
 HGB           HC5    H    H         0.000     -4.709    0.000   -1.136
 HGB           HG     HG   HG        0.000     -6.990    0.000    0.961
 HGB           O3     O    OH1       0.000     -8.939    0.000    0.925
 HGB           HO31   H    H         0.000     -9.343    0.837    0.918
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
 HGB      O2     n/a    C1     START
 HGB      C1     O2     C2     .
 HGB      O1     C1     .      .
 HGB      C2     C1     C4     .
 HGB      C3     C2     HC3    .
 HGB      HC3    C3     .      .
 HGB      C4     C2     C6     .
 HGB      HC4    C4     .      .
 HGB      C6     C4     C7     .
 HGB      HC6    C6     .      .
 HGB      C7     C6     HG     .
 HGB      C5     C7     HC5    .
 HGB      HC5    C5     .      .
 HGB      HG     C7     O3     .
 HGB      O3     HG     HO31   .
 HGB      HO31   O3     .      END
 HGB      C3     C5     .    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
 HGB      O1     C1        deloc       1.250    0.020
 HGB      C1     O2        deloc       1.250    0.020
 HGB      C2     C1        single      1.500    0.020
 HGB      C3     C5        double      1.390    0.020
 HGB      C3     C2        single      1.390    0.020
 HGB      HC3    C3        single      1.083    0.020
 HGB      C5     C7        single      1.390    0.020
 HGB      HC5    C5        single      1.083    0.020
 HGB      HG     C7        single      2.295    0.020
 HGB      C7     C6        double      1.390    0.020
 HGB      O3     HG        single      2.335    0.020
 HGB      C6     C4        single      1.390    0.020
 HGB      HC6    C6        single      1.083    0.020
 HGB      C4     C2        double      1.390    0.020
 HGB      HC4    C4        single      1.083    0.020
 HGB      HO31   O3        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
 HGB      O2     C1     O1      123.000    3.000
 HGB      O2     C1     C2      120.000    3.000
 HGB      O1     C1     C2      120.000    3.000
 HGB      C1     C2     C3      120.000    3.000
 HGB      C1     C2     C4      120.000    3.000
 HGB      C3     C2     C4      120.000    3.000
 HGB      C2     C3     HC3     120.000    3.000
 HGB      C2     C3     C5      120.000    3.000
 HGB      HC3    C3     C5      120.000    3.000
 HGB      C2     C4     HC4     120.000    3.000
 HGB      C2     C4     C6      120.000    3.000
 HGB      HC4    C4     C6      120.000    3.000
 HGB      C4     C6     HC6     120.000    3.000
 HGB      C4     C6     C7      120.000    3.000
 HGB      HC6    C6     C7      120.000    3.000
 HGB      C6     C7     C5      120.000    3.000
 HGB      C6     C7     HG      120.000    3.000
 HGB      C5     C7     HG      120.000    3.000
 HGB      C7     C5     HC5     120.000    3.000
 HGB      C7     C5     C3      120.000    3.000
 HGB      HC5    C5     C3      120.000    3.000
 HGB      C7     HG     O3      180.000    3.000
 HGB      HG     O3     HO31    120.000    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
 HGB      var_1    O2     C1     C2     C4       179.953   20.000   1
 HGB      CONST_1  C1     C2     C3     C5       180.000    0.000   0
 HGB      CONST_2  C2     C3     C5     C7         0.000    0.000   0
 HGB      CONST_3  C1     C2     C4     C6       180.000    0.000   0
 HGB      CONST_4  C2     C4     C6     C7         0.000    0.000   0
 HGB      CONST_5  C4     C6     C7     HG       180.000    0.000   0
 HGB      CONST_6  C6     C7     C5     C3         0.000    0.000   0
 HGB      var_2    C6     C7     HG     O3       180.000   20.000   1
 HGB      var_3    HO31   O3     HG     C7       180.000   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HGB      chir_01  HG     C7     O3     .         cross0
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
 HGB      plan-1    C1        0.020
 HGB      plan-1    O1        0.020
 HGB      plan-1    O2        0.020
 HGB      plan-1    C2        0.020
 HGB      plan-2    C3        0.020
 HGB      plan-2    C5        0.020
 HGB      plan-2    C2        0.020
 HGB      plan-2    HC3       0.020
 HGB      plan-2    C7        0.020
 HGB      plan-2    C6        0.020
 HGB      plan-2    C4        0.020
 HGB      plan-2    HC5       0.020
 HGB      plan-2    HG        0.020
 HGB      plan-2    HC6       0.020
 HGB      plan-2    HC4       0.020
 HGB      plan-2    C1        0.020
# ------------------------------------------------------
