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
PGR      PGR 'R-1,2-PROPANEDIOL                   ' non-polymer        13   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PGR
#
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
 PGR           O2     O    OH1       0.000      0.000    0.000    0.000
 PGR           HO2    H    H         0.000      0.062   -0.961    0.082
 PGR           C2     C    CH1       0.000     -1.346    0.411    0.239
 PGR           H2     H    H         0.000     -1.416    1.504    0.146
 PGR           C3     C    CH3       0.000     -1.766   -0.007    1.649
 PGR           H33    H    H         0.000     -2.764    0.300    1.827
 PGR           H32    H    H         0.000     -1.701   -1.061    1.740
 PGR           H31    H    H         0.000     -1.126    0.448    2.360
 PGR           C1     C    CH2       0.000     -2.271   -0.247   -0.786
 PGR           H11    H    H         0.000     -3.300    0.069   -0.602
 PGR           H12    H    H         0.000     -2.202   -1.332   -0.692
 PGR           O1     O    OH1       0.000     -1.879    0.145   -2.102
 PGR           HO1    H    H         0.000     -2.465   -0.272   -2.748
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
 PGR      O2     n/a    C2     START
 PGR      HO2    O2     .      .
 PGR      C2     O2     C1     .
 PGR      H2     C2     .      .
 PGR      C3     C2     H31    .
 PGR      H33    C3     .      .
 PGR      H32    C3     .      .
 PGR      H31    C3     .      .
 PGR      C1     C2     O1     .
 PGR      H11    C1     .      .
 PGR      H12    C1     .      .
 PGR      O1     C1     HO1    .
 PGR      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
 PGR      C1     C2        single      1.524    0.020
 PGR      O1     C1        single      1.432    0.020
 PGR      H11    C1        single      1.092    0.020
 PGR      H12    C1        single      1.092    0.020
 PGR      C3     C2        single      1.524    0.020
 PGR      C2     O2        single      1.432    0.020
 PGR      H2     C2        single      1.099    0.020
 PGR      H31    C3        single      1.059    0.020
 PGR      H32    C3        single      1.059    0.020
 PGR      H33    C3        single      1.059    0.020
 PGR      HO1    O1        single      0.967    0.020
 PGR      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
 PGR      HO2    O2     C2      109.470    3.000
 PGR      O2     C2     H2      109.470    3.000
 PGR      O2     C2     C3      109.470    3.000
 PGR      O2     C2     C1      109.470    3.000
 PGR      H2     C2     C3      108.340    3.000
 PGR      H2     C2     C1      108.340    3.000
 PGR      C3     C2     C1      111.000    3.000
 PGR      C2     C3     H33     109.470    3.000
 PGR      C2     C3     H32     109.470    3.000
 PGR      C2     C3     H31     109.470    3.000
 PGR      H33    C3     H32     109.470    3.000
 PGR      H33    C3     H31     109.470    3.000
 PGR      H32    C3     H31     109.470    3.000
 PGR      C2     C1     H11     109.470    3.000
 PGR      C2     C1     H12     109.470    3.000
 PGR      C2     C1     O1      109.470    3.000
 PGR      H11    C1     H12     107.900    3.000
 PGR      H11    C1     O1      109.470    3.000
 PGR      H12    C1     O1      109.470    3.000
 PGR      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
 PGR      var_1    HO2    O2     C2     C1       -60.081   20.000   1
 PGR      var_2    O2     C2     C3     H31       59.873   20.000   3
 PGR      var_3    O2     C2     C1     O1       -59.902   20.000   3
 PGR      var_4    C2     C1     O1     HO1     -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
 PGR      chir_01  C2     C1     C3     O2        negativ
# ------------------------------------------------------
