# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 06:49:54 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCO
#
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
 POL  POL  'propan-1-ol              '  ligand  12  4  .  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_POL
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
 POL  O    O  OH1   0  -0.676   0.2021  -0.0107  -1.7751
 POL  C1   C  CH2   0  -0.135  -0.4619  -0.0113  -0.5288
 POL  C2   C  CH2   0  -0.456   0.5641  -0.0259   0.5866
 POL  C3   C  CH3   0  -0.671  -0.1001  -0.0325   1.9569
 POL  HO   H  HOH1  0   0.451  -0.4622   0.0053  -2.4695
 POL  H11  H  HCH2  0   0.186  -1.1179  -0.8864  -0.4252
 POL  H12  H  HCH2  0   0.186  -1.1018   0.8746  -0.4160
 POL  H21  H  HCH2  0   0.221   1.2145   0.8480   0.4943
 POL  H22  H  HCH2  0   0.221   1.2032  -0.9071   0.4812
 POL  H31  H  HCH3  0   0.234   0.6404  -0.0335   2.7563
 POL  H32  H  HCH3  0   0.220  -0.7337   0.8456   2.0949
 POL  H33  H  HCH3  0   0.220  -0.7288  -0.9153   2.0886

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
 POL  O   C1   single  1.412  0.020  1.412
 POL  O   HO   single  0.850  0.020  0.980
 POL  C1  C2   single  1.516  0.020  1.516
 POL  C1  H11  single  0.970  0.020  1.090
 POL  C1  H12  single  0.970  0.020  1.090
 POL  C2  C3   single  1.523  0.020  1.523
 POL  C2  H21  single  0.970  0.020  1.090
 POL  C2  H22  single  0.970  0.020  1.090
 POL  C3  H31  single  0.970  0.020  1.090
 POL  C3  H32  single  0.970  0.020  1.090
 POL  C3  H33  single  0.970  0.020  1.090

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
 POL  HO   O   C1   108.22  3.000
 POL  H12  C1  H11  106.54  3.000
 POL  H12  C1  C2   109.06  3.000
 POL  H11  C1  C2   109.09  3.000
 POL  H12  C1  O    111.36  3.000
 POL  H11  C1  O    111.37  3.000
 POL  C2   C1  O    109.35  3.000
 POL  H22  C2  H21  106.76  3.000
 POL  H22  C2  C3   109.76  3.000
 POL  H21  C2  C3   109.81  3.000
 POL  H22  C2  C1   109.41  3.000
 POL  H21  C2  C1   109.44  3.000
 POL  C3   C2  C1   111.53  3.000
 POL  H33  C3  H32  107.52  3.000
 POL  H33  C3  H31  107.59  3.000
 POL  H32  C3  H31  107.60  3.000
 POL  H33  C3  C2   111.30  3.000
 POL  H32  C3  C2   111.31  3.000
 POL  H31  C3  C2   111.33  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
 POL  Var_01  C3   C2  C1  O   -179.78  30.0  3
 POL  Var_02  H31  C3  C2  C1  -179.46  30.0  3

