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
DBX      DBX '2,5-dihydroxybenzenesulfonic acid   ' non-polymer        18  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DBX
#
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
 DBX           O3     O    OS        0.000      0.000    0.000    0.000
 DBX           S1     S    ST        0.000     -0.975   -0.826    0.621
 DBX           O1     O    OS        0.000     -0.994   -1.092    2.018
 DBX           O2     O    OH1       0.000     -0.895   -2.179   -0.072
 DBX           HO2    H    H         0.000     -0.105   -2.695    0.038
 DBX           C1     C    CR6       0.000     -2.544   -0.128    0.226
 DBX           C3     C    CR16      0.000     -3.626   -0.953   -0.012
 DBX           H3     H    H         0.000     -3.510   -2.028    0.045
 DBX           C5     C    CR6       0.000     -4.861   -0.404   -0.324
 DBX           O5     O    OH1       0.000     -5.927   -1.216   -0.559
 DBX           HO5    H    H         0.000     -6.392   -1.384    0.272
 DBX           C4     C    CR16      0.000     -5.009    0.973   -0.396
 DBX           H4     H    H         0.000     -5.975    1.402   -0.630
 DBX           C6     C    CR16      0.000     -3.924    1.797   -0.169
 DBX           H6     H    H         0.000     -4.036    2.872   -0.239
 DBX           C2     C    CR6       0.000     -2.691    1.249    0.149
 DBX           O4     O    OH1       0.000     -1.625    2.060    0.382
 DBX           HO4    H    H         0.000     -1.158    2.225   -0.448
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
 DBX      O3     n/a    S1     START
 DBX      S1     O3     C1     .
 DBX      O1     S1     .      .
 DBX      O2     S1     HO2    .
 DBX      HO2    O2     .      .
 DBX      C1     S1     C3     .
 DBX      C3     C1     C5     .
 DBX      H3     C3     .      .
 DBX      C5     C3     C4     .
 DBX      O5     C5     HO5    .
 DBX      HO5    O5     .      .
 DBX      C4     C5     C6     .
 DBX      H4     C4     .      .
 DBX      C6     C4     C2     .
 DBX      H6     C6     .      .
 DBX      C2     C6     O4     .
 DBX      O4     C2     HO4    .
 DBX      HO4    O4     .      END
 DBX      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
 DBX      C1     C2        double      1.487    0.020
 DBX      C1     S1        single      1.595    0.020
 DBX      C3     C1        single      1.390    0.020
 DBX      O1     S1        double      1.436    0.020
 DBX      S1     O3        double      1.436    0.020
 DBX      O2     S1        single      1.635    0.020
 DBX      O4     C2        single      1.362    0.020
 DBX      C2     C6        single      1.390    0.020
 DBX      HO2    O2        single      0.967    0.020
 DBX      C5     C3        double      1.390    0.020
 DBX      H3     C3        single      1.083    0.020
 DBX      C6     C4        double      1.390    0.020
 DBX      C4     C5        single      1.390    0.020
 DBX      H4     C4        single      1.083    0.020
 DBX      HO4    O4        single      0.967    0.020
 DBX      O5     C5        single      1.362    0.020
 DBX      HO5    O5        single      0.967    0.020
 DBX      H6     C6        single      1.083    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
 DBX      O3     S1     O1      109.500    3.000
 DBX      O3     S1     O2      109.500    3.000
 DBX      O3     S1     C1      109.500    3.000
 DBX      O1     S1     O2      109.500    3.000
 DBX      O1     S1     C1      109.500    3.000
 DBX      O2     S1     C1      109.500    3.000
 DBX      S1     O2     HO2     120.000    3.000
 DBX      S1     C1     C3      120.000    3.000
 DBX      S1     C1     C2      120.000    3.000
 DBX      C3     C1     C2      120.000    3.000
 DBX      C1     C3     H3      120.000    3.000
 DBX      C1     C3     C5      120.000    3.000
 DBX      H3     C3     C5      120.000    3.000
 DBX      C3     C5     O5      120.000    3.000
 DBX      C3     C5     C4      120.000    3.000
 DBX      O5     C5     C4      120.000    3.000
 DBX      C5     O5     HO5     109.470    3.000
 DBX      C5     C4     H4      120.000    3.000
 DBX      C5     C4     C6      120.000    3.000
 DBX      H4     C4     C6      120.000    3.000
 DBX      C4     C6     H6      120.000    3.000
 DBX      C4     C6     C2      120.000    3.000
 DBX      H6     C6     C2      120.000    3.000
 DBX      C6     C2     O4      120.000    3.000
 DBX      C6     C2     C1      120.000    3.000
 DBX      O4     C2     C1      120.000    3.000
 DBX      C2     O4     HO4     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
 DBX      var_1    O3     S1     O2     HO2       66.488   20.000   1
 DBX      var_2    O3     S1     C1     C3       143.555   20.000   1
 DBX      CONST_1  S1     C1     C2     C6       180.000    0.000   0
 DBX      CONST_2  S1     C1     C3     C5       180.000    0.000   0
 DBX      CONST_3  C1     C3     C5     C4         0.000    0.000   0
 DBX      var_3    C3     C5     O5     HO5       89.974   20.000   1
 DBX      CONST_4  C3     C5     C4     C6         0.000    0.000   0
 DBX      CONST_5  C5     C4     C6     C2         0.000    0.000   0
 DBX      CONST_6  C4     C6     C2     O4       180.000    0.000   0
 DBX      var_4    C6     C2     O4     HO4      -89.937   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DBX      chir_01  S1     C1     O1     O2        negativ
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
 DBX      plan-1    C1        0.020
 DBX      plan-1    S1        0.020
 DBX      plan-1    C2        0.020
 DBX      plan-1    C3        0.020
 DBX      plan-1    C4        0.020
 DBX      plan-1    C5        0.020
 DBX      plan-1    C6        0.020
 DBX      plan-1    O4        0.020
 DBX      plan-1    H3        0.020
 DBX      plan-1    H4        0.020
 DBX      plan-1    O5        0.020
 DBX      plan-1    H6        0.020
# ------------------------------------------------------
