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
COM      COM '1-THIOETHANESULFONIC ACID           ' non-polymer        13   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_COM
#
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
 COM           O2S    O    OS        0.000      0.000    0.000    0.000
 COM           S2     S    ST        0.000     -0.906   -0.863   -0.671
 COM           O1S    O    OS        0.000     -1.508   -1.976   -0.025
 COM           O3S    O    OH1       0.000     -0.029   -1.521   -1.725
 COM           HOS3   H    H         0.000      0.689   -2.072   -1.434
 COM           C2     C    CH2       0.000     -2.110    0.067   -1.657
 COM           H21    H    H         0.000     -2.667   -0.622   -2.296
 COM           H22    H    H         0.000     -1.586    0.795   -2.280
 COM           C1     C    CH2       0.000     -3.080    0.796   -0.724
 COM           H11    H    H         0.000     -2.521    1.483   -0.086
 COM           H12    H    H         0.000     -3.602    0.066   -0.102
 COM           S1     S    SH1       0.000     -4.285    1.726   -1.711
 COM           HS1    H    H         0.000     -4.955    2.227   -0.676
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
 COM      O2S    n/a    S2     START
 COM      S2     O2S    C2     .
 COM      O1S    S2     .      .
 COM      O3S    S2     HOS3   .
 COM      HOS3   O3S    .      .
 COM      C2     S2     C1     .
 COM      H21    C2     .      .
 COM      H22    C2     .      .
 COM      C1     C2     S1     .
 COM      H11    C1     .      .
 COM      H12    C1     .      .
 COM      S1     C1     HS1    .
 COM      HS1    S1     .      END
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
 COM      C1     C2        single      1.524    0.020
 COM      S1     C1        single      1.810    0.020
 COM      H11    C1        single      1.092    0.020
 COM      H12    C1        single      1.092    0.020
 COM      C2     S2        single      1.662    0.020
 COM      H21    C2        single      1.092    0.020
 COM      H22    C2        single      1.092    0.020
 COM      HS1    S1        single      1.330    0.020
 COM      O1S    S2        double      1.436    0.020
 COM      S2     O2S       double      1.436    0.020
 COM      O3S    S2        single      1.635    0.020
 COM      HOS3   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
 COM      O2S    S2     O1S     109.500    3.000
 COM      O2S    S2     O3S     109.500    3.000
 COM      O2S    S2     C2      109.500    3.000
 COM      O1S    S2     O3S     109.500    3.000
 COM      O1S    S2     C2      109.500    3.000
 COM      O3S    S2     C2      109.500    3.000
 COM      S2     O3S    HOS3    120.000    3.000
 COM      S2     C2     H21     109.500    3.000
 COM      S2     C2     H22     109.500    3.000
 COM      S2     C2     C1      109.500    3.000
 COM      H21    C2     H22     107.900    3.000
 COM      H21    C2     C1      109.470    3.000
 COM      H22    C2     C1      109.470    3.000
 COM      C2     C1     H11     109.470    3.000
 COM      C2     C1     H12     109.470    3.000
 COM      C2     C1     S1      109.470    3.000
 COM      H11    C1     H12     107.900    3.000
 COM      H11    C1     S1      109.470    3.000
 COM      H12    C1     S1      109.470    3.000
 COM      C1     S1     HS1      96.000    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
 COM      var_1    O2S    S2     O3S    HOS3      63.753   20.000   1
 COM      var_2    O2S    S2     C2     C1       -70.220   20.000   1
 COM      var_3    S2     C2     C1     S1       180.000   20.000   3
 COM      var_4    C2     C1     S1     HS1     -179.962   20.000   1
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
 COM      chir_01  S2     C2     O1S    O2S       positiv
# ------------------------------------------------------
