# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 14:27:41 2022
#   Inital geometry file: a 35 line input string
#   Ligand name: propane-1,2,3-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(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
 GOL  GOL  'propane-1,2,3-triol      '  ligand  14  6  .  2016-11-28  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GOL
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
 GOL  C1   C  CH2   0  -0.152  29.6298  2.1025  30.9776
 GOL  O1   O  OH1   0  -0.666  28.2700  1.8661  30.7005
 GOL  C2   C  CH1   0  -0.013  30.2386  2.9038  29.8466
 GOL  O2   O  OH1   0  -0.668  29.6164  4.1681  29.8048
 GOL  C3   C  CH2   0  -0.170  31.7401  3.0348  30.0466
 GOL  O3   O  OH1   0  -0.671  32.2536  3.7872  28.9689
 GOL  H11  H  HCH2  0   0.194  29.7648  2.6515  31.9197
 GOL  H12  H  HCH2  0   0.197  30.1916  1.1640  31.0710
 GOL  HO1  H  HOH1  0   0.452  27.9044  1.3487  31.4232
 GOL  H2   H  HCH1  0   0.200  30.0683  2.3541  28.9067
 GOL  HO2  H  HOH1  0   0.443  30.0828  4.6994  29.1509
 GOL  H31  H  HCH2  0   0.201  31.9376  3.5237  31.0094
 GOL  H32  H  HCH2  0   0.196  32.1887  2.0344  30.0909
 GOL  HO3  H  HOH1  0   0.457  33.1352  4.0920  29.2000

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
 GOL  C1  O1   single  1.408  0.020  1.408
 GOL  C1  C2   single  1.514  0.020  1.514
 GOL  C1  H11  single  0.970  0.020  1.090
 GOL  C1  H12  single  0.970  0.020  1.090
 GOL  O1  HO1  single  0.850  0.020  0.980
 GOL  C2  O2   single  1.410  0.020  1.410
 GOL  C2  C3   single  1.520  0.020  1.520
 GOL  C2  H2   single  0.970  0.020  1.090
 GOL  O2  HO2  single  0.850  0.020  0.980
 GOL  C3  O3   single  1.411  0.020  1.411
 GOL  C3  H31  single  0.970  0.020  1.090
 GOL  C3  H32  single  0.970  0.020  1.090
 GOL  O3  HO3  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
 GOL  H12  C1  H11  106.94  3.000
 GOL  H12  C1  C2   108.08  3.000
 GOL  H11  C1  C2   109.07  3.000
 GOL  H12  C1  O1   111.57  3.000
 GOL  H11  C1  O1   111.79  3.000
 GOL  C2   C1  O1   109.28  3.000
 GOL  HO1  O1  C1   108.05  3.000
 GOL  H2   C2  C3   107.93  3.000
 GOL  H2   C2  O2   110.73  3.000
 GOL  C3   C2  O2   111.25  3.000
 GOL  H2   C2  C1   108.12  3.000
 GOL  C3   C2  C1   110.15  3.000
 GOL  O2   C2  C1   108.63  3.000
 GOL  HO2  O2  C2   107.53  3.000
 GOL  H32  C3  H31  107.28  3.000
 GOL  H32  C3  O3   111.60  3.000
 GOL  H31  C3  O3   111.52  3.000
 GOL  H32  C3  C2   109.30  3.000
 GOL  H31  C3  C2   109.36  3.000
 GOL  O3   C3  C2   107.75  3.000
 GOL  HO3  O3  C3   108.62  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
 GOL  Var_01  O3  C3  C2  C1  -180.00  30.0  3
 GOL  Var_02  O2  C2  C1  O1    64.36  30.0  3

