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
DHB      DHB '3,4-DIHYDROXYBENZOIC ACID           ' non-polymer        16  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHB
#
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
 DHB           O2     O    OC       -0.500      0.000    0.000    0.000
 DHB           C      C    C         0.000     -1.172    0.007    0.438
 DHB           O1     O    OC       -0.500     -1.377    0.010    1.672
 DHB           C1     C    CR6       0.000     -2.310    0.011   -0.498
 DHB           C6     C    CR16      0.000     -2.082    0.008   -1.877
 DHB           H6     H    H         0.000     -1.069    0.002   -2.258
 DHB           C5     C    CR16      0.000     -3.147    0.012   -2.751
 DHB           H5     H    H         0.000     -2.968    0.010   -3.819
 DHB           C4     C    CR6       0.000     -4.448    0.019   -2.265
 DHB           O4     O    OH1       0.000     -5.494    0.024   -3.131
 DHB           HO4    H    H         0.000     -5.746   -0.887   -3.335
 DHB           C3     C    CR6       0.000     -4.682    0.022   -0.892
 DHB           O3     O    OH1       0.000     -5.957    0.030   -0.420
 DHB           HO3    H    H         0.000     -6.264   -0.880   -0.307
 DHB           C2     C    CR16      0.000     -3.619    0.013   -0.010
 DHB           H2     H    H         0.000     -3.800    0.007    1.058
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
 DHB      O2     n/a    C      START
 DHB      C      O2     C1     .
 DHB      O1     C      .      .
 DHB      C1     C      C6     .
 DHB      C6     C1     C5     .
 DHB      H6     C6     .      .
 DHB      C5     C6     C4     .
 DHB      H5     C5     .      .
 DHB      C4     C5     C3     .
 DHB      O4     C4     HO4    .
 DHB      HO4    O4     .      .
 DHB      C3     C4     C2     .
 DHB      O3     C3     HO3    .
 DHB      HO3    O3     .      .
 DHB      C2     C3     H2     .
 DHB      H2     C2     .      END
 DHB      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
 DHB      C1     C2        double      1.390    0.020
 DHB      C6     C1        single      1.390    0.020
 DHB      C1     C         single      1.500    0.020
 DHB      C2     C3        single      1.390    0.020
 DHB      H2     C2        single      1.083    0.020
 DHB      O3     C3        single      1.362    0.020
 DHB      C3     C4        double      1.487    0.020
 DHB      HO3    O3        single      0.967    0.020
 DHB      O4     C4        single      1.362    0.020
 DHB      C4     C5        single      1.390    0.020
 DHB      HO4    O4        single      0.967    0.020
 DHB      C5     C6        double      1.390    0.020
 DHB      H5     C5        single      1.083    0.020
 DHB      H6     C6        single      1.083    0.020
 DHB      O1     C         deloc       1.250    0.020
 DHB      C      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
 DHB      O2     C      O1      123.000    3.000
 DHB      O2     C      C1      120.000    3.000
 DHB      O1     C      C1      120.000    3.000
 DHB      C      C1     C6      120.000    3.000
 DHB      C      C1     C2      120.000    3.000
 DHB      C6     C1     C2      120.000    3.000
 DHB      C1     C6     H6      120.000    3.000
 DHB      C1     C6     C5      120.000    3.000
 DHB      H6     C6     C5      120.000    3.000
 DHB      C6     C5     H5      120.000    3.000
 DHB      C6     C5     C4      120.000    3.000
 DHB      H5     C5     C4      120.000    3.000
 DHB      C5     C4     O4      120.000    3.000
 DHB      C5     C4     C3      120.000    3.000
 DHB      O4     C4     C3      120.000    3.000
 DHB      C4     O4     HO4     109.470    3.000
 DHB      C4     C3     O3      120.000    3.000
 DHB      C4     C3     C2      120.000    3.000
 DHB      O3     C3     C2      120.000    3.000
 DHB      C3     O3     HO3     109.470    3.000
 DHB      C3     C2     H2      120.000    3.000
 DHB      C3     C2     C1      120.000    3.000
 DHB      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
 DHB      var_1    O2     C      C1     C6        -0.046   20.000   1
 DHB      CONST_1  C      C1     C2     C3       180.000    0.000   0
 DHB      CONST_2  C      C1     C6     C5       180.000    0.000   0
 DHB      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 DHB      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 DHB      var_2    C5     C4     O4     HO4       89.993   20.000   1
 DHB      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 DHB      var_3    C4     C3     O3     HO3       89.991   20.000   1
 DHB      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
 DHB      plan-1    C1        0.020
 DHB      plan-1    C2        0.020
 DHB      plan-1    C6        0.020
 DHB      plan-1    C         0.020
 DHB      plan-1    C3        0.020
 DHB      plan-1    C4        0.020
 DHB      plan-1    C5        0.020
 DHB      plan-1    H2        0.020
 DHB      plan-1    O3        0.020
 DHB      plan-1    O4        0.020
 DHB      plan-1    H5        0.020
 DHB      plan-1    H6        0.020
 DHB      plan-2    C         0.020
 DHB      plan-2    C1        0.020
 DHB      plan-2    O1        0.020
 DHB      plan-2    O2        0.020
# ------------------------------------------------------
