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
SGL      SGL '1-HYDROXY-1-THIO-GLYCEROL           ' non-polymer        15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SGL
#
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
 SGL           O4     O    OH1       0.000      0.000    0.000    0.000
 SGL           HO4    H    H         0.000      0.824   -0.065   -0.446
 SGL           S1     S    S2        0.000     -1.135   -0.871   -0.520
 SGL           C1     C    CH2       0.000     -2.510   -0.455    0.587
 SGL           H11    H    H         0.000     -2.154   -0.439    1.620
 SGL           H12    H    H         0.000     -3.298   -1.204    0.487
 SGL           C2     C    CH1       0.000     -3.063    0.922    0.216
 SGL           H2     H    H         0.000     -3.422    0.905   -0.823
 SGL           O2     O    OH1       0.000     -2.031    1.902    0.348
 SGL           HO2    H    H         0.000     -1.716    1.917    1.262
 SGL           C3     C    CH2       0.000     -4.223    1.274    1.150
 SGL           H31    H    H         0.000     -3.849    1.377    2.171
 SGL           H32    H    H         0.000     -4.971    0.479    1.116
 SGL           O3     O    OH1       0.000     -4.816    2.505    0.732
 SGL           HO3    H    H         0.000     -5.548    2.727    1.323
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
 SGL      O4     n/a    S1     START
 SGL      HO4    O4     .      .
 SGL      S1     O4     C1     .
 SGL      C1     S1     C2     .
 SGL      H11    C1     .      .
 SGL      H12    C1     .      .
 SGL      C2     C1     C3     .
 SGL      H2     C2     .      .
 SGL      O2     C2     HO2    .
 SGL      HO2    O2     .      .
 SGL      C3     C2     O3     .
 SGL      H31    C3     .      .
 SGL      H32    C3     .      .
 SGL      O3     C3     HO3    .
 SGL      HO3    O3     .      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
 SGL      C1     S1        single      1.762    0.020
 SGL      C2     C1        single      1.524    0.020
 SGL      H11    C1        single      1.092    0.020
 SGL      H12    C1        single      1.092    0.020
 SGL      S1     O4        single      1.734    0.020
 SGL      O2     C2        single      1.432    0.020
 SGL      C3     C2        single      1.524    0.020
 SGL      H2     C2        single      1.099    0.020
 SGL      HO2    O2        single      0.967    0.020
 SGL      O3     C3        single      1.432    0.020
 SGL      H31    C3        single      1.092    0.020
 SGL      H32    C3        single      1.092    0.020
 SGL      HO3    O3        single      0.967    0.020
 SGL      HO4    O4        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
 SGL      HO4    O4     S1      120.000    3.000
 SGL      O4     S1     C1      103.005    3.000
 SGL      S1     C1     H11     109.500    3.000
 SGL      S1     C1     H12     109.500    3.000
 SGL      S1     C1     C2      109.500    3.000
 SGL      H11    C1     H12     107.900    3.000
 SGL      H11    C1     C2      109.470    3.000
 SGL      H12    C1     C2      109.470    3.000
 SGL      C1     C2     H2      108.340    3.000
 SGL      C1     C2     O2      109.470    3.000
 SGL      C1     C2     C3      109.470    3.000
 SGL      H2     C2     O2      109.470    3.000
 SGL      H2     C2     C3      108.340    3.000
 SGL      O2     C2     C3      109.470    3.000
 SGL      C2     O2     HO2     109.470    3.000
 SGL      C2     C3     H31     109.470    3.000
 SGL      C2     C3     H32     109.470    3.000
 SGL      C2     C3     O3      109.470    3.000
 SGL      H31    C3     H32     107.900    3.000
 SGL      H31    C3     O3      109.470    3.000
 SGL      H32    C3     O3      109.470    3.000
 SGL      C3     O3     HO3     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
 SGL      var_1    HO4    O4     S1     C1       179.993   20.000   1
 SGL      var_2    O4     S1     C1     C2        75.011   20.000   1
 SGL      var_3    S1     C1     C2     C3      -179.991   20.000   3
 SGL      var_4    C1     C2     O2     HO2      -59.966   20.000   1
 SGL      var_5    C1     C2     C3     O3      -175.005   20.000   3
 SGL      var_6    C2     C3     O3     HO3     -179.967   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
 SGL      chir_01  C2     C1     O2     C3        positiv
# ------------------------------------------------------
