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
PGO      PGO 'S-1,2-PROPANEDIOL                   ' non-polymer        13   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PGO
#
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
 PGO           O2     O    OH1       0.000      0.000    0.000    0.000
 PGO           HO2    H    H         0.000      0.011    0.333    0.908
 PGO           C2     C    CH1       0.000     -1.289   -0.543   -0.292
 PGO           H2     H    H         0.000     -1.506   -1.366    0.403
 PGO           C3     C    CH3       0.000     -2.350    0.548   -0.137
 PGO           H33    H    H         0.000     -2.338    0.915    0.857
 PGO           H32    H    H         0.000     -2.142    1.342   -0.807
 PGO           H31    H    H         0.000     -3.306    0.147   -0.353
 PGO           C1     C    CH2       0.000     -1.307   -1.070   -1.728
 PGO           H11    H    H         0.000     -2.261   -1.565   -1.921
 PGO           H12    H    H         0.000     -0.493   -1.786   -1.862
 PGO           O1     O    OH1       0.000     -1.141    0.019   -2.638
 PGO           HO1    H    H         0.000     -1.152   -0.315   -3.546
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
 PGO      O2     n/a    C2     START
 PGO      HO2    O2     .      .
 PGO      C2     O2     C1     .
 PGO      H2     C2     .      .
 PGO      C3     C2     H31    .
 PGO      H33    C3     .      .
 PGO      H32    C3     .      .
 PGO      H31    C3     .      .
 PGO      C1     C2     O1     .
 PGO      H11    C1     .      .
 PGO      H12    C1     .      .
 PGO      O1     C1     HO1    .
 PGO      HO1    O1     .      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
 PGO      C1     C2        single      1.524    0.020
 PGO      O1     C1        single      1.432    0.020
 PGO      H11    C1        single      1.092    0.020
 PGO      H12    C1        single      1.092    0.020
 PGO      C3     C2        single      1.524    0.020
 PGO      C2     O2        single      1.432    0.020
 PGO      H2     C2        single      1.099    0.020
 PGO      H31    C3        single      1.059    0.020
 PGO      H32    C3        single      1.059    0.020
 PGO      H33    C3        single      1.059    0.020
 PGO      HO1    O1        single      0.967    0.020
 PGO      HO2    O2        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
 PGO      HO2    O2     C2      109.470    3.000
 PGO      O2     C2     H2      109.470    3.000
 PGO      O2     C2     C3      109.470    3.000
 PGO      O2     C2     C1      109.470    3.000
 PGO      H2     C2     C3      108.340    3.000
 PGO      H2     C2     C1      108.340    3.000
 PGO      C3     C2     C1      111.000    3.000
 PGO      C2     C3     H33     109.470    3.000
 PGO      C2     C3     H32     109.470    3.000
 PGO      C2     C3     H31     109.470    3.000
 PGO      H33    C3     H32     109.470    3.000
 PGO      H33    C3     H31     109.470    3.000
 PGO      H32    C3     H31     109.470    3.000
 PGO      C2     C1     H11     109.470    3.000
 PGO      C2     C1     H12     109.470    3.000
 PGO      C2     C1     O1      109.470    3.000
 PGO      H11    C1     H12     107.900    3.000
 PGO      H11    C1     O1      109.470    3.000
 PGO      H12    C1     O1      109.470    3.000
 PGO      C1     O1     HO1     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
 PGO      var_1    HO2    O2     C2     C1       179.979   20.000   1
 PGO      var_2    O2     C2     C3     H31     -179.969   20.000   3
 PGO      var_3    O2     C2     C1     O1       -64.992   20.000   3
 PGO      var_4    C2     C1     O1     HO1      179.996   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
 PGO      chir_01  C2     C1     C3     O2        positiv
# ------------------------------------------------------
