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
DMS      DMS 'DIMETHYL SULFOXIDE                  ' non-polymer        10   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMS
#
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
 DMS           O      O    O         0.000      0.000    0.000    0.000
 DMS           S      S    S3        0.000     -1.321   -0.526    0.000
 DMS           C2     C    CH3       0.000     -2.250    0.175   -1.390
 DMS           H23    H    H         0.000     -3.268   -0.140   -1.358
 DMS           H22    H    H         0.000     -2.228    1.241   -1.356
 DMS           H21    H    H         0.000     -1.830   -0.139   -2.319
 DMS           C1     C    CH3       0.000     -2.251    0.175    1.389
 DMS           H13    H    H         0.000     -2.228    1.241    1.356
 DMS           H12    H    H         0.000     -3.269   -0.140    1.356
 DMS           H11    H    H         0.000     -1.832   -0.140    2.318
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
 DMS      O      n/a    S      START
 DMS      S      O      C1     .
 DMS      C2     S      H21    .
 DMS      H23    C2     .      .
 DMS      H22    C2     .      .
 DMS      H21    C2     .      .
 DMS      C1     S      H11    .
 DMS      H13    C1     .      .
 DMS      H12    C1     .      .
 DMS      H11    C1     .      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
 DMS      S      O         double      1.480    0.020
 DMS      C1     S         single      1.707    0.020
 DMS      C2     S         single      1.707    0.020
 DMS      H11    C1        single      1.059    0.020
 DMS      H12    C1        single      1.059    0.020
 DMS      H13    C1        single      1.059    0.020
 DMS      H21    C2        single      1.059    0.020
 DMS      H22    C2        single      1.059    0.020
 DMS      H23    C2        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
 DMS      O      S      C2      109.477    3.000
 DMS      O      S      C1      109.466    3.000
 DMS      C2     S      C1      100.075    3.000
 DMS      S      C2     H23     109.500    3.000
 DMS      S      C2     H22     109.500    3.000
 DMS      S      C2     H21     109.500    3.000
 DMS      H23    C2     H22     109.470    3.000
 DMS      H23    C2     H21     109.470    3.000
 DMS      H22    C2     H21     109.470    3.000
 DMS      S      C1     H13     109.500    3.000
 DMS      S      C1     H12     109.500    3.000
 DMS      S      C1     H11     109.500    3.000
 DMS      H13    C1     H12     109.470    3.000
 DMS      H13    C1     H11     109.470    3.000
 DMS      H12    C1     H11     109.470    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
 DMS      var_1    O      S      C2     H21       64.977   20.000   1
 DMS      var_2    O      S      C1     H11      -65.008   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
 DMS      chir_01  S      O      C1     C2        negativ
# ------------------------------------------------------
