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
BNS      BNS 'benzenesulfonic acid                ' non-polymer        16  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_BNS
#
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
 BNS           O2     O    OS        0.000      0.000    0.000    0.000
 BNS           S1     S    ST        0.000     -0.957    0.946   -0.457
 BNS           O1     O    OS        0.000     -0.998    2.291   -0.002
 BNS           O3     O    OH1       0.000     -0.812    1.008   -1.971
 BNS           H61    H    H         0.000     -0.006    1.359   -2.332
 BNS           C4     C    CR6       0.000     -2.542    0.256   -0.113
 BNS           C3     C    CR16      0.000     -2.685   -1.112    0.023
 BNS           H3     H    H         0.000     -1.823   -1.760   -0.082
 BNS           C2     C    CR16      0.000     -3.928   -1.653    0.293
 BNS           H2     H    H         0.000     -4.040   -2.725    0.399
 BNS           C5     C    CR16      0.000     -3.641    1.083    0.021
 BNS           H5     H    H         0.000     -3.528    2.154   -0.087
 BNS           C6     C    CR16      0.000     -4.884    0.541    0.293
 BNS           H6     H    H         0.000     -5.745    1.190    0.401
 BNS           C1     C    CR16      0.000     -5.027   -0.827    0.428
 BNS           H1     H    H         0.000     -6.001   -1.251    0.640
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
 BNS      O2     n/a    S1     START
 BNS      S1     O2     C4     .
 BNS      O1     S1     .      .
 BNS      O3     S1     H61    .
 BNS      H61    O3     .      .
 BNS      C4     S1     C5     .
 BNS      C3     C4     C2     .
 BNS      H3     C3     .      .
 BNS      C2     C3     H2     .
 BNS      H2     C2     .      .
 BNS      C5     C4     C6     .
 BNS      H5     C5     .      .
 BNS      C6     C5     C1     .
 BNS      H6     C6     .      .
 BNS      C1     C6     H1     .
 BNS      H1     C1     .      END
 BNS      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
 BNS      C1     C2        double      1.390    0.020
 BNS      C1     C6        single      1.390    0.020
 BNS      H1     C1        single      1.083    0.020
 BNS      C2     C3        single      1.390    0.020
 BNS      H2     C2        single      1.083    0.020
 BNS      C3     C4        double      1.390    0.020
 BNS      H3     C3        single      1.083    0.020
 BNS      C4     S1        single      1.595    0.020
 BNS      C5     C4        single      1.390    0.020
 BNS      O1     S1        double      1.436    0.020
 BNS      S1     O2        double      1.436    0.020
 BNS      C6     C5        double      1.390    0.020
 BNS      H5     C5        single      1.083    0.020
 BNS      H6     C6        single      1.083    0.020
 BNS      O3     S1        single      1.635    0.020
 BNS      H61    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
 BNS      O2     S1     O1      109.500    3.000
 BNS      O2     S1     O3      109.500    3.000
 BNS      O2     S1     C4      109.500    3.000
 BNS      O1     S1     O3      109.500    3.000
 BNS      O1     S1     C4      109.500    3.000
 BNS      O3     S1     C4      109.500    3.000
 BNS      S1     O3     H61     120.000    3.000
 BNS      S1     C4     C3      120.000    3.000
 BNS      S1     C4     C5      120.000    3.000
 BNS      C3     C4     C5      120.000    3.000
 BNS      C4     C3     H3      120.000    3.000
 BNS      C4     C3     C2      120.000    3.000
 BNS      H3     C3     C2      120.000    3.000
 BNS      C3     C2     H2      120.000    3.000
 BNS      C3     C2     C1      120.000    3.000
 BNS      H2     C2     C1      120.000    3.000
 BNS      C4     C5     H5      120.000    3.000
 BNS      C4     C5     C6      120.000    3.000
 BNS      H5     C5     C6      120.000    3.000
 BNS      C5     C6     H6      120.000    3.000
 BNS      C5     C6     C1      120.000    3.000
 BNS      H6     C6     C1      120.000    3.000
 BNS      C6     C1     H1      120.000    3.000
 BNS      C6     C1     C2      120.000    3.000
 BNS      H1     C1     C2      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
 BNS      var_1    O2     S1     O3     H61      -66.488   20.000   1
 BNS      var_2    O2     S1     C4     C5       156.446   20.000   1
 BNS      CONST_1  S1     C4     C3     C2       180.000    0.000   0
 BNS      CONST_2  C4     C3     C2     C1         0.000    0.000   0
 BNS      CONST_3  S1     C4     C5     C6       180.000    0.000   0
 BNS      CONST_4  C4     C5     C6     C1         0.000    0.000   0
 BNS      CONST_5  C5     C6     C1     C2         0.000    0.000   0
 BNS      CONST_6  C6     C1     C2     C3         0.000    0.000   0
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
 BNS      chir_01  S1     C4     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
 BNS      plan-1    C1        0.020
 BNS      plan-1    C2        0.020
 BNS      plan-1    C6        0.020
 BNS      plan-1    H1        0.020
 BNS      plan-1    C3        0.020
 BNS      plan-1    C4        0.020
 BNS      plan-1    C5        0.020
 BNS      plan-1    H2        0.020
 BNS      plan-1    H3        0.020
 BNS      plan-1    S1        0.020
 BNS      plan-1    H5        0.020
 BNS      plan-1    H6        0.020
# ------------------------------------------------------
