# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 22:29:01 2020
#   Inital geometry file: a 25 line input string
#   Ligand name: ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO
#
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
 OHE  OHE  'ethanol                  '  ligand  9  3  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OHE
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
 OHE  C1   C  CH3   0  -0.681   1.2417  -0.2353   0.0188
 OHE  C2   C  CH2   0  -0.154  -0.0190   0.6012  -0.0045
 OHE  O    O  OH1   0  -0.676  -1.1386  -0.2616  -0.0302
 OHE  H11  H  HCH3  0   0.225   1.2779  -0.8738   0.9027
 OHE  H12  H  HCH3  0   0.225   1.3141  -0.8687  -0.8665
 OHE  H13  H  HCH3  0   0.227   2.1188   0.4114   0.0383
 OHE  H21  H  HCH2  0   0.192  -0.0393   1.2535   0.8775
 OHE  H22  H  HCH2  0   0.192  -0.0029   1.2592  -0.8824
 OHE  HO   H  HOH1  0   0.451  -1.9333   0.2790  -0.0350

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
 OHE  C1  C2   single  1.513  0.020  1.513
 OHE  C1  H11  single  0.970  0.020  1.090
 OHE  C1  H12  single  0.970  0.020  1.090
 OHE  C1  H13  single  0.970  0.020  1.090
 OHE  C2  O    single  1.414  0.020  1.414
 OHE  C2  H21  single  0.970  0.020  1.090
 OHE  C2  H22  single  0.970  0.020  1.090
 OHE  O   HO   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
 OHE  H13  C1  H12  107.79  3.000
 OHE  H13  C1  H11  107.82  3.000
 OHE  H12  C1  H11  108.39  3.000
 OHE  H13  C1  C2   110.04  3.000
 OHE  H12  C1  C2   111.33  3.000
 OHE  H11  C1  C2   111.33  3.000
 OHE  H22  C2  H21  106.68  3.000
 OHE  H22  C2  O    111.29  3.000
 OHE  H21  C2  O    111.27  3.000
 OHE  H22  C2  C1   109.37  3.000
 OHE  H21  C2  C1   109.37  3.000
 OHE  O    C2  C1   108.83  3.000
 OHE  HO   O   C2   108.15  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
 OHE  Var_01  H11  C1  C2  O  -60.55  30.0  3

