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
PYG      PYG 'BENZENE-1,2,3-TRIOL                 ' non-polymer        15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PYG
#
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
 PYG           O3     O    OH1       0.000      0.000    0.000    0.000
 PYG           HO3    H    H         0.000      0.246   -0.911   -0.211
 PYG           C3     C    CR6       0.000     -1.072   -0.003    0.834
 PYG           C2     C    CR6       0.000     -2.361    0.010    0.314
 PYG           O2     O    OH1       0.000     -2.551    0.030   -1.034
 PYG           HO2    H    H         0.000     -2.600   -0.877   -1.365
 PYG           C4     C    CR16      0.000     -0.883   -0.023    2.208
 PYG           H4     H    H         0.000      0.120   -0.038    2.616
 PYG           C5     C    CR16      0.000     -1.972   -0.026    3.058
 PYG           H5     H    H         0.000     -1.820   -0.041    4.131
 PYG           C6     C    CR16      0.000     -3.255   -0.008    2.543
 PYG           H6     H    H         0.000     -4.107   -0.011    3.212
 PYG           C1     C    CR6       0.000     -3.453    0.013    1.171
 PYG           O1     O    OH1       0.000     -4.716    0.031    0.666
 PYG           HO1    H    H         0.000     -5.007    0.946    0.559
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
 PYG      O3     n/a    C3     START
 PYG      HO3    O3     .      .
 PYG      C3     O3     C4     .
 PYG      C2     C3     O2     .
 PYG      O2     C2     HO2    .
 PYG      HO2    O2     .      .
 PYG      C4     C3     C5     .
 PYG      H4     C4     .      .
 PYG      C5     C4     C6     .
 PYG      H5     C5     .      .
 PYG      C6     C5     C1     .
 PYG      H6     C6     .      .
 PYG      C1     C6     O1     .
 PYG      O1     C1     HO1    .
 PYG      HO1    O1     .      END
 PYG      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
 PYG      C1     C2        double      1.487    0.020
 PYG      C1     C6        single      1.390    0.020
 PYG      O1     C1        single      1.362    0.020
 PYG      C2     C3        single      1.487    0.020
 PYG      O2     C2        single      1.362    0.020
 PYG      C4     C3        double      1.390    0.020
 PYG      C3     O3        single      1.362    0.020
 PYG      C5     C4        single      1.390    0.020
 PYG      H4     C4        single      1.083    0.020
 PYG      C6     C5        double      1.390    0.020
 PYG      H5     C5        single      1.083    0.020
 PYG      H6     C6        single      1.083    0.020
 PYG      HO1    O1        single      0.967    0.020
 PYG      HO2    O2        single      0.967    0.020
 PYG      HO3    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
 PYG      HO3    O3     C3      109.470    3.000
 PYG      O3     C3     C2      120.000    3.000
 PYG      O3     C3     C4      120.000    3.000
 PYG      C2     C3     C4      120.000    3.000
 PYG      C3     C2     O2      120.000    3.000
 PYG      C3     C2     C1      120.000    3.000
 PYG      O2     C2     C1      120.000    3.000
 PYG      C2     O2     HO2     109.470    3.000
 PYG      C3     C4     H4      120.000    3.000
 PYG      C3     C4     C5      120.000    3.000
 PYG      H4     C4     C5      120.000    3.000
 PYG      C4     C5     H5      120.000    3.000
 PYG      C4     C5     C6      120.000    3.000
 PYG      H5     C5     C6      120.000    3.000
 PYG      C5     C6     H6      120.000    3.000
 PYG      C5     C6     C1      120.000    3.000
 PYG      H6     C6     C1      120.000    3.000
 PYG      C6     C1     O1      120.000    3.000
 PYG      C6     C1     C2      120.000    3.000
 PYG      O1     C1     C2      120.000    3.000
 PYG      C1     O1     HO1     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
 PYG      var_1    HO3    O3     C3     C4        90.036   20.000   1
 PYG      CONST_1  O3     C3     C2     O2         0.000    0.000   0
 PYG      var_2    C3     C2     O2     HO2       89.982   20.000   1
 PYG      CONST_2  O3     C3     C4     C5       180.000    0.000   0
 PYG      CONST_3  C3     C4     C5     C6         0.000    0.000   0
 PYG      CONST_4  C4     C5     C6     C1         0.000    0.000   0
 PYG      CONST_5  C5     C6     C1     O1       180.000    0.000   0
 PYG      CONST_6  C6     C1     C2     C3         0.000    0.000   0
 PYG      var_3    C6     C1     O1     HO1       90.009   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
 PYG      plan-1    C1        0.020
 PYG      plan-1    C2        0.020
 PYG      plan-1    C6        0.020
 PYG      plan-1    O1        0.020
 PYG      plan-1    C3        0.020
 PYG      plan-1    C4        0.020
 PYG      plan-1    C5        0.020
 PYG      plan-1    O2        0.020
 PYG      plan-1    O3        0.020
 PYG      plan-1    H4        0.020
 PYG      plan-1    H5        0.020
 PYG      plan-1    H6        0.020
# ------------------------------------------------------
