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
TOS      TOS 'P-SULFINOTOLUENE                    ' non-polymer        18  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TOS
#
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
 TOS           O1S    O    O         0.000      0.000    0.000    0.000
 TOS           S      S    S3        0.000     -0.414   -0.018    1.358
 TOS           O2S    O    OH1       0.000     -0.316   -1.508    1.645
 TOS           HOS2   H    H         0.000      0.544   -1.868    1.800
 TOS           C1     C    CR6       0.000     -2.157    0.138    1.148
 TOS           C6     C    CR16      0.000     -2.718   -0.016   -0.104
 TOS           H6     H    H         0.000     -2.086   -0.231   -0.958
 TOS           C5     C    CR16      0.000     -4.086    0.103   -0.268
 TOS           H5     H    H         0.000     -4.527   -0.026   -1.249
 TOS           C4     C    CR6       0.000     -4.890    0.387    0.819
 TOS           C      C    CH3       0.000     -6.380    0.521    0.639
 TOS           H3A    H    H         0.000     -6.696   -0.093   -0.164
 TOS           H2A    H    H         0.000     -6.871    0.220    1.528
 TOS           H1     H    H         0.000     -6.620    1.531    0.428
 TOS           C3     C    CR16      0.000     -4.328    0.540    2.072
 TOS           H3     H    H         0.000     -4.959    0.757    2.926
 TOS           C2     C    CR16      0.000     -2.961    0.417    2.236
 TOS           H2     H    H         0.000     -2.520    0.539    3.218
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
 TOS      O1S    n/a    S      START
 TOS      S      O1S    C1     .
 TOS      O2S    S      HOS2   .
 TOS      HOS2   O2S    .      .
 TOS      C1     S      C6     .
 TOS      C6     C1     C5     .
 TOS      H6     C6     .      .
 TOS      C5     C6     C4     .
 TOS      H5     C5     .      .
 TOS      C4     C5     C3     .
 TOS      C      C4     H1     .
 TOS      H3A    C      .      .
 TOS      H2A    C      .      .
 TOS      H1     C      .      .
 TOS      C3     C4     C2     .
 TOS      H3     C3     .      .
 TOS      C2     C3     H2     .
 TOS      H2     C2     .      END
 TOS      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
 TOS      S      O1S       double      1.480    0.020
 TOS      O2S    S         single      1.679    0.020
 TOS      C1     S         single      1.640    0.020
 TOS      HOS2   O2S       single      0.967    0.020
 TOS      C1     C2        double      1.390    0.020
 TOS      C6     C1        single      1.390    0.020
 TOS      C2     C3        single      1.390    0.020
 TOS      H2     C2        single      1.083    0.020
 TOS      C3     C4        double      1.390    0.020
 TOS      H3     C3        single      1.083    0.020
 TOS      C4     C5        single      1.390    0.020
 TOS      C      C4        single      1.506    0.020
 TOS      C5     C6        double      1.390    0.020
 TOS      H5     C5        single      1.083    0.020
 TOS      H6     C6        single      1.083    0.020
 TOS      H1     C         single      1.059    0.020
 TOS      H2A    C         single      1.059    0.020
 TOS      H3A    C         single      1.059    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
 TOS      O1S    S      O2S     100.021    3.000
 TOS      O1S    S      C1       99.991    3.000
 TOS      O2S    S      C1       99.983    3.000
 TOS      S      O2S    HOS2    120.000    3.000
 TOS      S      C1     C6      120.000    3.000
 TOS      S      C1     C2      120.000    3.000
 TOS      C6     C1     C2      120.000    3.000
 TOS      C1     C6     H6      120.000    3.000
 TOS      C1     C6     C5      120.000    3.000
 TOS      H6     C6     C5      120.000    3.000
 TOS      C6     C5     H5      120.000    3.000
 TOS      C6     C5     C4      120.000    3.000
 TOS      H5     C5     C4      120.000    3.000
 TOS      C5     C4     C       120.000    3.000
 TOS      C5     C4     C3      120.000    3.000
 TOS      C      C4     C3      120.000    3.000
 TOS      C4     C      H3A     109.470    3.000
 TOS      C4     C      H2A     109.470    3.000
 TOS      C4     C      H1      109.470    3.000
 TOS      H3A    C      H2A     109.470    3.000
 TOS      H3A    C      H1      109.470    3.000
 TOS      H2A    C      H1      109.470    3.000
 TOS      C4     C3     H3      120.000    3.000
 TOS      C4     C3     C2      120.000    3.000
 TOS      H3     C3     C2      120.000    3.000
 TOS      C3     C2     H2      120.000    3.000
 TOS      C3     C2     C1      120.000    3.000
 TOS      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
 TOS      var_1    O1S    S      O2S    HOS2      77.851   20.000   1
 TOS      var_2    O1S    S      C1     C6        12.082   20.000   1
 TOS      CONST_1  S      C1     C2     C3       180.000    0.000   0
 TOS      CONST_2  S      C1     C6     C5       180.000    0.000   0
 TOS      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 TOS      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 TOS      var_3    C5     C4     C      H1       -90.279   20.000   1
 TOS      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 TOS      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
 TOS      chir_01  S      O1S    O2S    C1        positiv
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
 TOS      plan-1    C1        0.020
 TOS      plan-1    S         0.020
 TOS      plan-1    C2        0.020
 TOS      plan-1    C6        0.020
 TOS      plan-1    C3        0.020
 TOS      plan-1    C4        0.020
 TOS      plan-1    C5        0.020
 TOS      plan-1    H2        0.020
 TOS      plan-1    H3        0.020
 TOS      plan-1    C         0.020
 TOS      plan-1    H5        0.020
 TOS      plan-1    H6        0.020
# ------------------------------------------------------
