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
IHB      IHB '3-IODO-4-HYDROXYBENZOIC ACID        ' non-polymer        15  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IHB
#
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
 IHB           O2     O    OC       -0.500      0.000    0.000    0.000
 IHB           C7     C    C         0.000     -0.728   -0.007    1.017
 IHB           O1     O    OC       -0.500     -0.212   -0.010    2.157
 IHB           C1     C    CR6       0.000     -2.195   -0.008    0.872
 IHB           C6     C    CR16      0.000     -3.011   -0.015    2.007
 IHB           H6     H    H         0.000     -2.566   -0.018    2.995
 IHB           C5     C    CR16      0.000     -4.381   -0.017    1.869
 IHB           H5     H    H         0.000     -5.013   -0.022    2.748
 IHB           C4     C    CR6       0.000     -4.953   -0.014    0.602
 IHB           O4     O    OH1       0.000     -6.303   -0.017    0.471
 IHB           HO4    H    H         0.000     -6.625    0.895    0.443
 IHB           C3     C    CR6       0.000     -4.145   -0.007   -0.529
 IHB           I3     I    I         0.000     -5.015    0.000   -2.434
 IHB           C2     C    CR16      0.000     -2.775    0.001   -0.400
 IHB           H2     H    H         0.000     -2.147    0.013   -1.282
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
 IHB      O2     n/a    C7     START
 IHB      C7     O2     C1     .
 IHB      O1     C7     .      .
 IHB      C1     C7     C6     .
 IHB      C6     C1     C5     .
 IHB      H6     C6     .      .
 IHB      C5     C6     C4     .
 IHB      H5     C5     .      .
 IHB      C4     C5     C3     .
 IHB      O4     C4     HO4    .
 IHB      HO4    O4     .      .
 IHB      C3     C4     C2     .
 IHB      I3     C3     .      .
 IHB      C2     C3     H2     .
 IHB      H2     C2     .      END
 IHB      C1     C2     .    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
 IHB      C1     C2        double      1.390    0.020
 IHB      C6     C1        single      1.390    0.020
 IHB      C1     C7        single      1.500    0.020
 IHB      C2     C3        single      1.390    0.020
 IHB      H2     C2        single      1.083    0.020
 IHB      I3     C3        single      2.090    0.020
 IHB      C3     C4        double      1.487    0.020
 IHB      O4     C4        single      1.362    0.020
 IHB      C4     C5        single      1.390    0.020
 IHB      HO4    O4        single      0.967    0.020
 IHB      C5     C6        double      1.390    0.020
 IHB      H5     C5        single      1.083    0.020
 IHB      H6     C6        single      1.083    0.020
 IHB      O1     C7        deloc       1.250    0.020
 IHB      C7     O2        deloc       1.250    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
 IHB      O2     C7     O1      123.000    3.000
 IHB      O2     C7     C1      120.000    3.000
 IHB      O1     C7     C1      120.000    3.000
 IHB      C7     C1     C6      120.000    3.000
 IHB      C7     C1     C2      120.000    3.000
 IHB      C6     C1     C2      120.000    3.000
 IHB      C1     C6     H6      120.000    3.000
 IHB      C1     C6     C5      120.000    3.000
 IHB      H6     C6     C5      120.000    3.000
 IHB      C6     C5     H5      120.000    3.000
 IHB      C6     C5     C4      120.000    3.000
 IHB      H5     C5     C4      120.000    3.000
 IHB      C5     C4     O4      120.000    3.000
 IHB      C5     C4     C3      120.000    3.000
 IHB      O4     C4     C3      120.000    3.000
 IHB      C4     O4     HO4     109.470    3.000
 IHB      C4     C3     I3      120.000    3.000
 IHB      C4     C3     C2      120.000    3.000
 IHB      I3     C3     C2      120.000    3.000
 IHB      C3     C2     H2      120.000    3.000
 IHB      C3     C2     C1      120.000    3.000
 IHB      H2     C2     C1      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
 IHB      var_1    O2     C7     C1     C6      -179.982   20.000   1
 IHB      CONST_1  C7     C1     C2     C3       180.000    0.000   0
 IHB      CONST_2  C7     C1     C6     C5       180.000    0.000   0
 IHB      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 IHB      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 IHB      var_2    C5     C4     O4     HO4       90.040   20.000   1
 IHB      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 IHB      CONST_6  C4     C3     C2     C1         0.000    0.000   0
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
 IHB      plan-1    C1        0.020
 IHB      plan-1    C2        0.020
 IHB      plan-1    C6        0.020
 IHB      plan-1    C7        0.020
 IHB      plan-1    C3        0.020
 IHB      plan-1    C4        0.020
 IHB      plan-1    C5        0.020
 IHB      plan-1    H2        0.020
 IHB      plan-1    I3        0.020
 IHB      plan-1    O4        0.020
 IHB      plan-1    H5        0.020
 IHB      plan-1    H6        0.020
 IHB      plan-2    C7        0.020
 IHB      plan-2    C1        0.020
 IHB      plan-2    O1        0.020
 IHB      plan-2    O2        0.020
# ------------------------------------------------------
