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
TSU      TSU 'PARA-TOLUENE SULFONATE              ' non-polymer        19  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TSU
#
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
 TSU           O2     O    OS        0.000      0.000    0.000    0.000
 TSU           S      S    ST        0.000     -1.294   -0.505   -0.302
 TSU           O1     O    OS        0.000     -1.702   -1.832    0.003
 TSU           O3     O    OH1       0.000     -1.483   -0.332   -1.803
 TSU           HO3    H    H         0.000     -0.934   -0.842   -2.388
 TSU           C1     C    CR6       0.000     -2.444    0.565    0.496
 TSU           C6     C    CR16      0.000     -2.078    1.859    0.813
 TSU           H6     H    H         0.000     -1.084    2.215    0.574
 TSU           C5     C    CR16      0.000     -2.982    2.700    1.435
 TSU           H5     H    H         0.000     -2.698    3.717    1.677
 TSU           C4     C    CR6       0.000     -4.248    2.243    1.749
 TSU           C7     C    CH3       0.000     -5.232    3.158    2.430
 TSU           H73    H    H         0.000     -5.040    4.159    2.144
 TSU           H72    H    H         0.000     -6.217    2.893    2.146
 TSU           H71    H    H         0.000     -5.131    3.065    3.481
 TSU           C3     C    CR16      0.000     -4.612    0.947    1.437
 TSU           H3     H    H         0.000     -5.604    0.588    1.682
 TSU           C2     C    CR16      0.000     -3.709    0.107    0.811
 TSU           H2     H    H         0.000     -3.994   -0.909    0.568
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
 TSU      O2     n/a    S      START
 TSU      S      O2     C1     .
 TSU      O1     S      .      .
 TSU      O3     S      HO3    .
 TSU      HO3    O3     .      .
 TSU      C1     S      C6     .
 TSU      C6     C1     C5     .
 TSU      H6     C6     .      .
 TSU      C5     C6     C4     .
 TSU      H5     C5     .      .
 TSU      C4     C5     C3     .
 TSU      C7     C4     H71    .
 TSU      H73    C7     .      .
 TSU      H72    C7     .      .
 TSU      H71    C7     .      .
 TSU      C3     C4     C2     .
 TSU      H3     C3     .      .
 TSU      C2     C3     H2     .
 TSU      H2     C2     .      END
 TSU      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
 TSU      O1     S         double      1.436    0.020
 TSU      S      O2        double      1.436    0.020
 TSU      O3     S         single      1.635    0.020
 TSU      C1     S         single      1.595    0.020
 TSU      HO3    O3        single      0.967    0.020
 TSU      C1     C2        double      1.390    0.020
 TSU      C6     C1        single      1.390    0.020
 TSU      C2     C3        single      1.390    0.020
 TSU      H2     C2        single      1.083    0.020
 TSU      C3     C4        double      1.390    0.020
 TSU      H3     C3        single      1.083    0.020
 TSU      C4     C5        single      1.390    0.020
 TSU      C7     C4        single      1.506    0.020
 TSU      C5     C6        double      1.390    0.020
 TSU      H5     C5        single      1.083    0.020
 TSU      H6     C6        single      1.083    0.020
 TSU      H71    C7        single      1.059    0.020
 TSU      H72    C7        single      1.059    0.020
 TSU      H73    C7        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
 TSU      O2     S      O1      109.500    3.000
 TSU      O2     S      O3      109.500    3.000
 TSU      O2     S      C1      109.500    3.000
 TSU      O1     S      O3      109.500    3.000
 TSU      O1     S      C1      109.500    3.000
 TSU      O3     S      C1      109.500    3.000
 TSU      S      O3     HO3     120.000    3.000
 TSU      S      C1     C6      120.000    3.000
 TSU      S      C1     C2      120.000    3.000
 TSU      C6     C1     C2      120.000    3.000
 TSU      C1     C6     H6      120.000    3.000
 TSU      C1     C6     C5      120.000    3.000
 TSU      H6     C6     C5      120.000    3.000
 TSU      C6     C5     H5      120.000    3.000
 TSU      C6     C5     C4      120.000    3.000
 TSU      H5     C5     C4      120.000    3.000
 TSU      C5     C4     C7      120.000    3.000
 TSU      C5     C4     C3      120.000    3.000
 TSU      C7     C4     C3      120.000    3.000
 TSU      C4     C7     H73     109.470    3.000
 TSU      C4     C7     H72     109.470    3.000
 TSU      C4     C7     H71     109.470    3.000
 TSU      H73    C7     H72     109.470    3.000
 TSU      H73    C7     H71     109.470    3.000
 TSU      H72    C7     H71     109.470    3.000
 TSU      C4     C3     H3      120.000    3.000
 TSU      C4     C3     C2      120.000    3.000
 TSU      H3     C3     C2      120.000    3.000
 TSU      C3     C2     H2      120.000    3.000
 TSU      C3     C2     C1      120.000    3.000
 TSU      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
 TSU      var_1    O2     S      O3     HO3       66.460   20.000   1
 TSU      var_2    O2     S      C1     C6        23.206   20.000   1
 TSU      CONST_1  S      C1     C2     C3       180.000    0.000   0
 TSU      CONST_2  S      C1     C6     C5       180.000    0.000   0
 TSU      CONST_3  C1     C6     C5     C4         0.000    0.000   0
 TSU      CONST_4  C6     C5     C4     C3         0.000    0.000   0
 TSU      var_3    C5     C4     C7     H71      -89.991   20.000   1
 TSU      CONST_5  C5     C4     C3     C2         0.000    0.000   0
 TSU      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
 TSU      chir_01  S      O1     O2     O3        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
 TSU      plan-1    C1        0.020
 TSU      plan-1    S         0.020
 TSU      plan-1    C2        0.020
 TSU      plan-1    C6        0.020
 TSU      plan-1    C3        0.020
 TSU      plan-1    C4        0.020
 TSU      plan-1    C5        0.020
 TSU      plan-1    H2        0.020
 TSU      plan-1    H3        0.020
 TSU      plan-1    C7        0.020
 TSU      plan-1    H5        0.020
 TSU      plan-1    H6        0.020
# ------------------------------------------------------
