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
DSS      DSS 'METHYL METHYLSULFINYLMETHYL SULFIDE ' non-polymer        14   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DSS
#
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
 DSS           O      O    O         0.000      0.000    0.000    0.000
 DSS           S      S    S3        0.000     -1.189   -0.638   -0.446
 DSS           C1     C    CH3       0.000     -1.541   -0.137   -2.153
 DSS           H13    H    H         0.000     -2.475   -0.538   -2.476
 DSS           H12    H    H         0.000     -1.587    0.925   -2.231
 DSS           H11    H    H         0.000     -0.779   -0.489   -2.811
 DSS           C2     C    CH2       0.000     -2.618    0.090    0.398
 DSS           H21    H    H         0.000     -3.536   -0.337   -0.011
 DSS           H22    H    H         0.000     -2.620    1.171    0.242
 DSS           S3     S    S2        0.000     -2.521   -0.266    2.173
 DSS           C4     C    CH3       0.000     -4.032    0.556    2.745
 DSS           H43    H    H         0.000     -3.992    1.592    2.514
 DSS           H42    H    H         0.000     -4.881    0.129    2.269
 DSS           H41    H    H         0.000     -4.133    0.441    3.796
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
 DSS      O      n/a    S      START
 DSS      S      O      C2     .
 DSS      C1     S      H11    .
 DSS      H13    C1     .      .
 DSS      H12    C1     .      .
 DSS      H11    C1     .      .
 DSS      C2     S      S3     .
 DSS      H21    C2     .      .
 DSS      H22    C2     .      .
 DSS      S3     C2     C4     .
 DSS      C4     S3     H41    .
 DSS      H43    C4     .      .
 DSS      H42    C4     .      .
 DSS      H41    C4     .      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
 DSS      S      O         double      1.480    0.020
 DSS      C1     S         single      1.707    0.020
 DSS      C2     S         single      1.707    0.020
 DSS      H11    C1        single      1.059    0.020
 DSS      H12    C1        single      1.059    0.020
 DSS      H13    C1        single      1.059    0.020
 DSS      S3     C2        single      1.762    0.020
 DSS      H21    C2        single      1.092    0.020
 DSS      H22    C2        single      1.092    0.020
 DSS      C4     S3        single      1.762    0.020
 DSS      H41    C4        single      1.059    0.020
 DSS      H42    C4        single      1.059    0.020
 DSS      H43    C4        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
 DSS      O      S      C1      109.495    3.000
 DSS      O      S      C2      109.505    3.000
 DSS      C1     S      C2      100.046    3.000
 DSS      S      C1     H13     109.500    3.000
 DSS      S      C1     H12     109.500    3.000
 DSS      S      C1     H11     109.500    3.000
 DSS      H13    C1     H12     109.470    3.000
 DSS      H13    C1     H11     109.470    3.000
 DSS      H12    C1     H11     109.470    3.000
 DSS      S      C2     H21     109.500    3.000
 DSS      S      C2     H22     109.500    3.000
 DSS      S      C2     S3      109.500    3.000
 DSS      H21    C2     H22     107.900    3.000
 DSS      H21    C2     S3      109.500    3.000
 DSS      H22    C2     S3      109.500    3.000
 DSS      C2     S3     C4      100.107    3.000
 DSS      S3     C4     H43     109.500    3.000
 DSS      S3     C4     H42     109.500    3.000
 DSS      S3     C4     H41     109.500    3.000
 DSS      H43    C4     H42     109.470    3.000
 DSS      H43    C4     H41     109.470    3.000
 DSS      H42    C4     H41     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
 DSS      var_1    O      S      C1     H11       64.964   20.000   1
 DSS      var_2    O      S      C2     S3       -65.009   20.000   1
 DSS      var_3    S      C2     S3     C4      -179.981   20.000   1
 DSS      var_4    C2     S3     C4     H41     -179.994   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
 DSS      chir_01  S      O      C1     C2        positiv
# ------------------------------------------------------
