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
GRE      GRE '2,6-DIHYDROXYBENZOIC ACID           ' non-polymer        16  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GRE
#
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
 GRE           O2A    O    OC       -0.500      0.000    0.000    0.000
 GRE           C1A    C    C         0.000     -0.589    1.065   -0.291
 GRE           O1A    O    OC       -0.500      0.024    2.136   -0.496
 GRE           C1     C    CR6       0.000     -2.037    0.897   -0.357
 GRE           C6     C    CR6       0.000     -2.812    1.089    0.786
 GRE           O6     O    OH1       0.000     -2.241    1.434    1.974
 GRE           HO6    H    H         0.000     -2.929    1.714    2.593
 GRE           C5     C    CR16      0.000     -4.197    0.928    0.723
 GRE           H5     H    H         0.000     -4.800    1.077    1.610
 GRE           C4     C    CR16      0.000     -4.804    0.574   -0.482
 GRE           H4     H    H         0.000     -5.879    0.449   -0.530
 GRE           C3     C    CR16      0.000     -4.028    0.383   -1.624
 GRE           H3     H    H         0.000     -4.500    0.109   -2.559
 GRE           C2     C    CR6       0.000     -2.644    0.544   -1.562
 GRE           O2     O    OH1       0.000     -1.904    0.351   -2.690
 GRE           HO2    H    H         0.000     -0.964    0.408   -2.473
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
 GRE      O2A    n/a    C1A    START
 GRE      C1A    O2A    C1     .
 GRE      O1A    C1A    .      .
 GRE      C1     C1A    C6     .
 GRE      C6     C1     C5     .
 GRE      O6     C6     HO6    .
 GRE      HO6    O6     .      .
 GRE      C5     C6     C4     .
 GRE      H5     C5     .      .
 GRE      C4     C5     C3     .
 GRE      H4     C4     .      .
 GRE      C3     C4     C2     .
 GRE      H3     C3     .      .
 GRE      C2     C3     O2     .
 GRE      O2     C2     HO2    .
 GRE      HO2    O2     .      END
 GRE      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
 GRE      O1A    C1A       deloc       1.250    0.020
 GRE      C1A    O2A       deloc       1.250    0.020
 GRE      C1     C1A       single      1.500    0.020
 GRE      C1     C2        double      1.487    0.020
 GRE      C6     C1        single      1.487    0.020
 GRE      C2     C3        single      1.390    0.020
 GRE      O2     C2        single      1.362    0.020
 GRE      C3     C4        double      1.390    0.020
 GRE      H3     C3        single      1.083    0.020
 GRE      C4     C5        single      1.390    0.020
 GRE      H4     C4        single      1.083    0.020
 GRE      C5     C6        double      1.390    0.020
 GRE      H5     C5        single      1.083    0.020
 GRE      O6     C6        single      1.362    0.020
 GRE      HO2    O2        single      0.967    0.020
 GRE      HO6    O6        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
 GRE      O2A    C1A    O1A     123.000    3.000
 GRE      O2A    C1A    C1      120.000    3.000
 GRE      O1A    C1A    C1      120.000    3.000
 GRE      C1A    C1     C6      120.000    3.000
 GRE      C1A    C1     C2      120.000    3.000
 GRE      C6     C1     C2      120.000    3.000
 GRE      C1     C6     O6      120.000    3.000
 GRE      C1     C6     C5      120.000    3.000
 GRE      O6     C6     C5      120.000    3.000
 GRE      C6     O6     HO6     109.470    3.000
 GRE      C6     C5     H5      120.000    3.000
 GRE      C6     C5     C4      120.000    3.000
 GRE      H5     C5     C4      120.000    3.000
 GRE      C5     C4     H4      120.000    3.000
 GRE      C5     C4     C3      120.000    3.000
 GRE      H4     C4     C3      120.000    3.000
 GRE      C4     C3     H3      120.000    3.000
 GRE      C4     C3     C2      120.000    3.000
 GRE      H3     C3     C2      120.000    3.000
 GRE      C3     C2     O2      120.000    3.000
 GRE      C3     C2     C1      120.000    3.000
 GRE      O2     C2     C1      120.000    3.000
 GRE      C2     O2     HO2     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
 GRE      var_1    O2A    C1A    C1     C6        89.898   20.000   1
 GRE      CONST_1  C1A    C1     C2     C3       180.000    0.000   0
 GRE      CONST_2  C1A    C1     C6     C5       180.000    0.000   0
 GRE      var_2    C1     C6     O6     HO6      167.526   20.000   1
 GRE      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 GRE      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 GRE      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 GRE      CONST_6  C4     C3     C2     O2       180.000    0.000   0
 GRE      var_3    C3     C2     O2     HO2     -174.198   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
 GRE      plan-1    C1A       0.020
 GRE      plan-1    O1A       0.020
 GRE      plan-1    O2A       0.020
 GRE      plan-1    C1        0.020
 GRE      plan-2    C1        0.020
 GRE      plan-2    C1A       0.020
 GRE      plan-2    C2        0.020
 GRE      plan-2    C6        0.020
 GRE      plan-2    C3        0.020
 GRE      plan-2    C4        0.020
 GRE      plan-2    C5        0.020
 GRE      plan-2    O2        0.020
 GRE      plan-2    H3        0.020
 GRE      plan-2    H4        0.020
 GRE      plan-2    H5        0.020
 GRE      plan-2    O6        0.020
# ------------------------------------------------------
