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
3SL      3SL '(2R)-3-SULFOLACTIC ACID             ' non-polymer        15  10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3SL
#
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
 3SL           O1S    O    OS        0.000      0.000    0.000    0.000
 3SL           S      S    ST        0.000     -0.875   -0.938    0.610
 3SL           O3S    O    OS        0.000     -0.597   -1.517    1.876
 3SL           O2S    O    OH1       0.000     -0.796   -2.132   -0.332
 3SL           H2S    H    H         0.000      0.039   -2.576   -0.426
 3SL           C3     C    CH2       0.000     -2.607   -0.420    0.478
 3SL           H31    H    H         0.000     -3.257   -1.242    0.787
 3SL           H32    H    H         0.000     -2.828   -0.154   -0.558
 3SL           C2     C    CH1       0.000     -2.849    0.790    1.380
 3SL           H2     H    H         0.000     -2.195    1.617    1.067
 3SL           O2     O    OH1       0.000     -2.558    0.439    2.734
 3SL           HO2    H    H         0.000     -3.133   -0.287    3.009
 3SL           C1     C    C         0.000     -4.288    1.220    1.271
 3SL           O11    O    OC       -0.500     -4.754    1.572    0.165
 3SL           O12    O    OC       -0.500     -5.019    1.227    2.286
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
 3SL      O1S    n/a    S      START
 3SL      S      O1S    C3     .
 3SL      O3S    S      .      .
 3SL      O2S    S      H2S    .
 3SL      H2S    O2S    .      .
 3SL      C3     S      C2     .
 3SL      H31    C3     .      .
 3SL      H32    C3     .      .
 3SL      C2     C3     C1     .
 3SL      H2     C2     .      .
 3SL      O2     C2     HO2    .
 3SL      HO2    O2     .      .
 3SL      C1     C2     O12    .
 3SL      O11    C1     .      .
 3SL      O12    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
 3SL      O11    C1        deloc       1.250    0.020
 3SL      O12    C1        deloc       1.250    0.020
 3SL      C1     C2        single      1.500    0.020
 3SL      O2     C2        single      1.432    0.020
 3SL      C2     C3        single      1.524    0.020
 3SL      H2     C2        single      1.099    0.020
 3SL      HO2    O2        single      0.967    0.020
 3SL      C3     S         single      1.662    0.020
 3SL      H31    C3        single      1.092    0.020
 3SL      H32    C3        single      1.092    0.020
 3SL      O3S    S         double      1.436    0.020
 3SL      S      O1S       double      1.436    0.020
 3SL      O2S    S         single      1.635    0.020
 3SL      H2S    O2S       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
 3SL      O1S    S      O3S     109.500    3.000
 3SL      O1S    S      O2S     109.500    3.000
 3SL      O1S    S      C3      109.500    3.000
 3SL      O3S    S      O2S     109.500    3.000
 3SL      O3S    S      C3      109.500    3.000
 3SL      O2S    S      C3      109.500    3.000
 3SL      S      O2S    H2S     120.000    3.000
 3SL      S      C3     H31     109.500    3.000
 3SL      S      C3     H32     109.500    3.000
 3SL      S      C3     C2      109.500    3.000
 3SL      H31    C3     H32     107.900    3.000
 3SL      H31    C3     C2      109.470    3.000
 3SL      H32    C3     C2      109.470    3.000
 3SL      C3     C2     H2      108.340    3.000
 3SL      C3     C2     O2      109.470    3.000
 3SL      C3     C2     C1      109.470    3.000
 3SL      H2     C2     O2      109.470    3.000
 3SL      H2     C2     C1      108.810    3.000
 3SL      O2     C2     C1      109.470    3.000
 3SL      C2     O2     HO2     109.470    3.000
 3SL      C2     C1     O11     118.500    3.000
 3SL      C2     C1     O12     118.500    3.000
 3SL      O11    C1     O12     123.000    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
 3SL      var_1    O1S    S      O2S    H2S       63.818   20.000   1
 3SL      var_2    O1S    S      C3     C2       -70.277   20.000   1
 3SL      var_3    S      C3     C2     C1      -179.945   20.000   3
 3SL      var_4    C3     C2     O2     HO2      -60.057   20.000   1
 3SL      var_5    C3     C2     C1     O12      120.031   20.000   3
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
 3SL      chir_01  C2     C1     O2     C3        negativ
 3SL      chir_02  S      C3     O3S    O1S       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
 3SL      plan-1    C1        0.020
 3SL      plan-1    O11       0.000
 3SL      plan-1    O12       0.000
 3SL      plan-1    C2        0.000
# ------------------------------------------------------
