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
PMS      PMS 'phenylmethanesulfonic acid          ' non-polymer        19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 PMS           O1S    O    OS        0.000      0.000    0.000    0.000
 PMS           S      S    ST        0.000     -0.664    1.058   -0.676
 PMS           O2S    O    OS        0.000     -0.994    2.266   -0.003
 PMS           O3S    O    OH1       0.000      0.316    1.487   -1.759
 PMS           HO3S   H    H         0.000      1.152    1.854   -1.490
 PMS           C      C    CH2       0.000     -2.099    0.428   -1.591
 PMS           H2A    H    H         0.000     -1.790   -0.411   -2.218
 PMS           H1     H    H         0.000     -2.506    1.221   -2.221
 PMS           C1     C    CR6       0.000     -3.153   -0.033   -0.616
 PMS           C6     C    CR16      0.000     -3.158   -1.341   -0.173
 PMS           H6     H    H         0.000     -2.408   -2.037   -0.529
 PMS           C5     C    CR16      0.000     -4.121   -1.763    0.725
 PMS           H5     H    H         0.000     -4.120   -2.787    1.080
 PMS           C4     C    CR16      0.000     -5.086   -0.878    1.170
 PMS           H4     H    H         0.000     -5.843   -1.209    1.870
 PMS           C3     C    CR16      0.000     -5.083    0.430    0.722
 PMS           H3     H    H         0.000     -5.838    1.124    1.072
 PMS           C2     C    CR16      0.000     -4.117    0.852   -0.172
 PMS           H2     H    H         0.000     -4.115    1.877   -0.523
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
 PMS      O1S    n/a    S      START
 PMS      S      O1S    C      .
 PMS      O2S    S      .      .
 PMS      O3S    S      HO3S   .
 PMS      HO3S   O3S    .      .
 PMS      C      S      C1     .
 PMS      H2A    C      .      .
 PMS      H1     C      .      .
 PMS      C1     C      C6     .
 PMS      C6     C1     C5     .
 PMS      H6     C6     .      .
 PMS      C5     C6     C4     .
 PMS      H5     C5     .      .
 PMS      C4     C5     C3     .
 PMS      H4     C4     .      .
 PMS      C3     C4     C2     .
 PMS      H3     C3     .      .
 PMS      C2     C3     H2     .
 PMS      H2     C2     .      END
 PMS      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
 PMS      C1     C         single      1.511    0.020
 PMS      C      S         single      1.662    0.020
 PMS      H2A    C         single      1.092    0.020
 PMS      H1     C         single      1.092    0.020
 PMS      O2S    S         double      1.436    0.020
 PMS      S      O1S       double      1.436    0.020
 PMS      O3S    S         single      1.635    0.020
 PMS      C6     C1        double      1.390    0.020
 PMS      C1     C2        single      1.390    0.020
 PMS      C2     C3        double      1.390    0.020
 PMS      H2     C2        single      1.083    0.020
 PMS      C3     C4        single      1.390    0.020
 PMS      H3     C3        single      1.083    0.020
 PMS      C4     C5        double      1.390    0.020
 PMS      H4     C4        single      1.083    0.020
 PMS      C5     C6        single      1.390    0.020
 PMS      H5     C5        single      1.083    0.020
 PMS      H6     C6        single      1.083    0.020
 PMS      HO3S   O3S       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
 PMS      O1S    S      O2S     109.500    3.000
 PMS      O1S    S      O3S     109.500    3.000
 PMS      O1S    S      C       109.500    3.000
 PMS      O2S    S      O3S     109.500    3.000
 PMS      O2S    S      C       109.500    3.000
 PMS      O3S    S      C       109.500    3.000
 PMS      S      O3S    HO3S    120.000    3.000
 PMS      S      C      H2A     109.500    3.000
 PMS      S      C      H1      109.500    3.000
 PMS      S      C      C1      109.500    3.000
 PMS      H2A    C      H1      107.900    3.000
 PMS      H2A    C      C1      109.470    3.000
 PMS      H1     C      C1      109.470    3.000
 PMS      C      C1     C6      120.000    3.000
 PMS      C      C1     C2      120.000    3.000
 PMS      C6     C1     C2      120.000    3.000
 PMS      C1     C6     H6      120.000    3.000
 PMS      C1     C6     C5      120.000    3.000
 PMS      H6     C6     C5      120.000    3.000
 PMS      C6     C5     H5      120.000    3.000
 PMS      C6     C5     C4      120.000    3.000
 PMS      H5     C5     C4      120.000    3.000
 PMS      C5     C4     H4      120.000    3.000
 PMS      C5     C4     C3      120.000    3.000
 PMS      H4     C4     C3      120.000    3.000
 PMS      C4     C3     H3      120.000    3.000
 PMS      C4     C3     C2      120.000    3.000
 PMS      H3     C3     C2      120.000    3.000
 PMS      C3     C2     H2      120.000    3.000
 PMS      C3     C2     C1      120.000    3.000
 PMS      H2     C2     C1      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
 PMS      var_1    O1S    S      O3S    HO3S     -63.970   20.000   1
 PMS      var_2    O1S    S      C      C1        68.391   20.000   1
 PMS      var_3    S      C      C1     C6       -90.273   20.000   2
 PMS      CONST_1  C      C1     C2     C3       180.000    0.000   0
 PMS      CONST_2  C      C1     C6     C5       180.000    0.000   0
 PMS      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 PMS      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 PMS      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 PMS      CONST_6  C4     C3     C2     C1         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
 PMS      chir_01  S      C      O3S    O2S       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
 PMS      plan-1    C1        0.020
 PMS      plan-1    C         0.020
 PMS      plan-1    C2        0.020
 PMS      plan-1    C6        0.020
 PMS      plan-1    C3        0.020
 PMS      plan-1    C4        0.020
 PMS      plan-1    C5        0.020
 PMS      plan-1    H2        0.020
 PMS      plan-1    H3        0.020
 PMS      plan-1    H4        0.020
 PMS      plan-1    H5        0.020
 PMS      plan-1    H6        0.020
# ------------------------------------------------------
