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
SGM      SGM 'MONOTHIOGLYCEROL                    ' non-polymer        14   6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SGM
#
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
 SGM           S1     S    SH1       0.000      0.000    0.000    0.000
 SGM           HS1    H    H         0.000      0.776   -0.853    0.663
 SGM           C1     C    CH2       0.000     -1.573   -0.778    0.458
 SGM           H11    H    H         0.000     -1.679   -0.770    1.545
 SGM           H12    H    H         0.000     -1.586   -1.809    0.100
 SGM           C2     C    CH1       0.000     -2.729   -0.001   -0.175
 SGM           H2     H    H         0.000     -2.621   -0.010   -1.268
 SGM           O2     O    OH1       0.000     -2.711    1.348    0.294
 SGM           HO2    H    H         0.000     -2.806    1.355    1.256
 SGM           C3     C    CH2       0.000     -4.056   -0.657    0.212
 SGM           H31    H    H         0.000     -4.204   -0.570    1.290
 SGM           H32    H    H         0.000     -4.034   -1.713   -0.067
 SGM           O3     O    OH1       0.000     -5.128   -0.005   -0.472
 SGM           HO3    H    H         0.000     -5.966   -0.420   -0.226
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
 SGM      S1     n/a    C1     START
 SGM      HS1    S1     .      .
 SGM      C1     S1     C2     .
 SGM      H11    C1     .      .
 SGM      H12    C1     .      .
 SGM      C2     C1     C3     .
 SGM      H2     C2     .      .
 SGM      O2     C2     HO2    .
 SGM      HO2    O2     .      .
 SGM      C3     C2     O3     .
 SGM      H31    C3     .      .
 SGM      H32    C3     .      .
 SGM      O3     C3     HO3    .
 SGM      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
 SGM      C2     C1        single      1.524    0.020
 SGM      C1     S1        single      1.810    0.020
 SGM      H11    C1        single      1.092    0.020
 SGM      H12    C1        single      1.092    0.020
 SGM      O2     C2        single      1.432    0.020
 SGM      C3     C2        single      1.524    0.020
 SGM      H2     C2        single      1.099    0.020
 SGM      HO2    O2        single      0.967    0.020
 SGM      O3     C3        single      1.432    0.020
 SGM      H31    C3        single      1.092    0.020
 SGM      H32    C3        single      1.092    0.020
 SGM      HO3    O3        single      0.967    0.020
 SGM      HS1    S1        single      1.330    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
 SGM      HS1    S1     C1       96.000    3.000
 SGM      S1     C1     H11     109.470    3.000
 SGM      S1     C1     H12     109.470    3.000
 SGM      S1     C1     C2      112.500    3.000
 SGM      H11    C1     H12     107.900    3.000
 SGM      H11    C1     C2      109.470    3.000
 SGM      H12    C1     C2      109.470    3.000
 SGM      C1     C2     H2      108.340    3.000
 SGM      C1     C2     O2      109.470    3.000
 SGM      C1     C2     C3      109.470    3.000
 SGM      H2     C2     O2      109.470    3.000
 SGM      H2     C2     C3      108.340    3.000
 SGM      O2     C2     C3      109.470    3.000
 SGM      C2     O2     HO2     109.470    3.000
 SGM      C2     C3     H31     109.470    3.000
 SGM      C2     C3     H32     109.470    3.000
 SGM      C2     C3     O3      109.470    3.000
 SGM      H31    C3     H32     107.900    3.000
 SGM      H31    C3     O3      109.470    3.000
 SGM      H32    C3     O3      109.470    3.000
 SGM      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
 SGM      var_1    HS1    S1     C1     C2       179.985   20.000   1
 SGM      var_2    S1     C1     C2     C3       179.985   20.000   3
 SGM      var_3    C1     C2     O2     HO2      -59.984   20.000   1
 SGM      var_4    C1     C2     C3     O3      -174.962   20.000   3
 SGM      var_5    C2     C3     O3     HO3     -179.929   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
 SGM      chir_01  C2     C1     O2     C3        positiv
# ------------------------------------------------------
