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
FHB      FHB '3-FLUORO-4-HYDROXYBENZOIC ACID      ' non-polymer        15  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FHB
#
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
 FHB           O2     O    OC       -0.500      0.000    0.000    0.000
 FHB           C7     C    C         0.000     -1.080   -0.003    0.631
 FHB           O1     O    OC       -0.500     -1.074   -0.003    1.882
 FHB           C1     C    CR6       0.000     -2.360   -0.005   -0.101
 FHB           C6     C    CR16      0.000     -3.569   -0.009    0.601
 FHB           H6     H    H         0.000     -3.566   -0.010    1.684
 FHB           C5     C    CR16      0.000     -4.763   -0.012   -0.084
 FHB           H5     H    H         0.000     -5.699   -0.013    0.460
 FHB           C4     C    CR6       0.000     -4.768   -0.013   -1.473
 FHB           O4     O    OH1       0.000     -5.948   -0.017   -2.146
 FHB           HO4    H    H         0.000     -6.230    0.894   -2.306
 FHB           C3     C    CR6       0.000     -3.568   -0.010   -2.178
 FHB           F3     F    F         0.000     -3.579   -0.010   -3.529
 FHB           C2     C    CR16      0.000     -2.369   -0.001   -1.499
 FHB           H2     H    H         0.000     -1.436    0.009   -2.048
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
 FHB      O2     n/a    C7     START
 FHB      C7     O2     C1     .
 FHB      O1     C7     .      .
 FHB      C1     C7     C6     .
 FHB      C6     C1     C5     .
 FHB      H6     C6     .      .
 FHB      C5     C6     C4     .
 FHB      H5     C5     .      .
 FHB      C4     C5     C3     .
 FHB      O4     C4     HO4    .
 FHB      HO4    O4     .      .
 FHB      C3     C4     C2     .
 FHB      F3     C3     .      .
 FHB      C2     C3     H2     .
 FHB      H2     C2     .      END
 FHB      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
 FHB      C1     C2        double      1.390    0.020
 FHB      C6     C1        single      1.390    0.020
 FHB      C1     C7        single      1.500    0.020
 FHB      C2     C3        single      1.390    0.020
 FHB      H2     C2        single      1.083    0.020
 FHB      F3     C3        single      1.345    0.020
 FHB      C3     C4        double      1.487    0.020
 FHB      O4     C4        single      1.362    0.020
 FHB      C4     C5        single      1.390    0.020
 FHB      HO4    O4        single      0.967    0.020
 FHB      C5     C6        double      1.390    0.020
 FHB      H5     C5        single      1.083    0.020
 FHB      H6     C6        single      1.083    0.020
 FHB      O1     C7        deloc       1.250    0.020
 FHB      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
 FHB      O2     C7     O1      123.000    3.000
 FHB      O2     C7     C1      120.000    3.000
 FHB      O1     C7     C1      120.000    3.000
 FHB      C7     C1     C6      120.000    3.000
 FHB      C7     C1     C2      120.000    3.000
 FHB      C6     C1     C2      120.000    3.000
 FHB      C1     C6     H6      120.000    3.000
 FHB      C1     C6     C5      120.000    3.000
 FHB      H6     C6     C5      120.000    3.000
 FHB      C6     C5     H5      120.000    3.000
 FHB      C6     C5     C4      120.000    3.000
 FHB      H5     C5     C4      120.000    3.000
 FHB      C5     C4     O4      120.000    3.000
 FHB      C5     C4     C3      120.000    3.000
 FHB      O4     C4     C3      120.000    3.000
 FHB      C4     O4     HO4     109.470    3.000
 FHB      C4     C3     F3      120.000    3.000
 FHB      C4     C3     C2      120.000    3.000
 FHB      F3     C3     C2      120.000    3.000
 FHB      C3     C2     H2      120.000    3.000
 FHB      C3     C2     C1      120.000    3.000
 FHB      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
 FHB      var_1    O2     C7     C1     C6       179.965   20.000   1
 FHB      CONST_1  C7     C1     C2     C3       180.000    0.000   0
 FHB      CONST_2  C7     C1     C6     C5       180.000    0.000   0
 FHB      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 FHB      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 FHB      var_2    C5     C4     O4     HO4       90.004   20.000   1
 FHB      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 FHB      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
 FHB      plan-1    C1        0.020
 FHB      plan-1    C2        0.020
 FHB      plan-1    C6        0.020
 FHB      plan-1    C7        0.020
 FHB      plan-1    C3        0.020
 FHB      plan-1    C4        0.020
 FHB      plan-1    C5        0.020
 FHB      plan-1    H2        0.020
 FHB      plan-1    F3        0.020
 FHB      plan-1    O4        0.020
 FHB      plan-1    H5        0.020
 FHB      plan-1    H6        0.020
 FHB      plan-2    C7        0.020
 FHB      plan-2    C1        0.020
 FHB      plan-2    O1        0.020
 FHB      plan-2    O2        0.020
# ------------------------------------------------------
