#
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
PMS      PMS 'BENZYLSULFINIC ACID                 ' non-polymer        18  10 M
#
data_comp_PMS
#
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
 PMS           C      C    .         0.000
 PMS           C1     C    .         0.000
 PMS           C2     C    .         0.000
 PMS           C3     C    .         0.000
 PMS           C4     C    .         0.000
 PMS           C5     C    .         0.000
 PMS           C6     C    .         0.000
 PMS           S      S    .         0.000
 PMS           O1S    O    .         0.000
 PMS           O2S    O    .         0.000
 PMS           H1     H    .         0.000
 PMS           H2     H    .         0.000
 PMS           H_2    H    .         0.000
 PMS           H3     H    .         0.000
 PMS           H4     H    .         0.000
 PMS           H5     H    .         0.000
 PMS           H6     H    .         0.000
 PMS           HOS2   H    .         0.000
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
 PMS        C      C1        single
 PMS        C      S         single
 PMS        C      H1        single
 PMS        C      H2        single
 PMS        C1     C2        double
 PMS        C1     C6        single
 PMS        C2     C3        single
 PMS        C2     H_2       single
 PMS        C3     C4        double
 PMS        C3     H3        single
 PMS        C4     C5        single
 PMS        C4     H4        single
 PMS        C5     C6        double
 PMS        C5     H5        single
 PMS        C6     H6        single
 PMS        S      O1S       double
 PMS        S      O2S       single
 PMS        O2S    HOS2      single