# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:17:51 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: (2R)-propane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)CO
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 PGR  PGR  '(2R)-propane-1,2-diol    '  ligand  13  5  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 PGR  C1   C  CH2   0  -0.155  -0.6658  -0.2699  -0.7225
 PGR  C2   C  CH1   0  -0.004   0.0092   0.3249   0.5015
 PGR  C3   C  CH3   0  -0.694  -0.7624  -0.0376   1.7621
 PGR  O1   O  OH1   0  -0.671  -0.0020   0.1645  -1.8856
 PGR  O2   O  OH1   0  -0.665   1.3706  -0.0456   0.5894
 PGR  H11  H  HCH2  0   0.188  -0.6589  -1.3672  -0.6370
 PGR  H12  H  HCH2  0   0.195  -1.7200   0.0370  -0.7182
 PGR  H2   H  HCH1  0   0.222   0.0125   1.4145   0.3939
 PGR  H31  H  HCH3  0   0.241  -0.2958   0.4032   2.6431
 PGR  H32  H  HCH3  0   0.229  -1.7896   0.3251   1.7118
 PGR  H33  H  HCH3  0   0.223  -0.8001  -1.1205   1.9062
 PGR  HO1  H  HOH1  0   0.453  -0.4477  -0.2218  -2.6444
 PGR  HO2  H  HOH1  0   0.440   1.4154  -1.0003   0.7110

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
_chem_comp_bond.value_dist_neutron
 PGR  C1  C2   single  1.519  0.020  1.519
 PGR  C1  O1   single  1.408  0.020  1.408
 PGR  C1  H11  single  0.970  0.020  1.090
 PGR  C1  H12  single  0.970  0.020  1.090
 PGR  C2  C3   single  1.522  0.020  1.522
 PGR  C2  O2   single  1.414  0.020  1.414
 PGR  C2  H2   single  0.970  0.020  1.090
 PGR  C3  H31  single  0.970  0.020  1.090
 PGR  C3  H32  single  0.970  0.020  1.090
 PGR  C3  H33  single  0.970  0.020  1.090
 PGR  O1  HO1  single  0.850  0.020  0.980
 PGR  O2  HO2  single  0.850  0.020  0.980

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  H12  C1  H11  106.53  3.000
 PGR  H12  C1  O1   111.69  3.000
 PGR  H11  C1  O1   111.65  3.000
 PGR  H12  C1  C2   108.30  3.000
 PGR  H11  C1  C2   108.96  3.000
 PGR  O1   C1  C2   109.59  3.000
 PGR  H2   C2  O2   105.30  3.000
 PGR  H2   C2  C3   108.67  3.000
 PGR  O2   C2  C3   111.98  3.000
 PGR  H2   C2  C1   108.17  3.000
 PGR  O2   C2  C1   112.04  3.000
 PGR  C3   C2  C1   110.42  3.000
 PGR  H33  C3  H32  107.64  3.000
 PGR  H33  C3  H31  107.99  3.000
 PGR  H32  C3  H31  107.82  3.000
 PGR  H33  C3  C2   111.26  3.000
 PGR  H32  C3  C2   111.11  3.000
 PGR  H31  C3  C2   110.87  3.000
 PGR  HO1  O1  C1   108.04  3.000
 PGR  HO2  O2  C2   108.20  3.000

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

