# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 06:46:49 2022
#   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
 EOH  EOH  'ethanol                  '  ligand  9  3  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EOH
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
 EOH  C1   C  CH2   0  -0.152  15.1572  49.2255  7.4815
 EOH  C2   C  CH3   0  -0.678  16.0733  50.3756  7.1251
 EOH  O    O  OH1   0  -0.669  15.8765  48.2883  8.2570
 EOH  H11  H  HCH2  0   0.189  14.2866  49.6111  8.0277
 EOH  H12  H  HCH2  0   0.190  14.7722  48.7698  6.5604
 EOH  H21  H  HCH3  0   0.225  15.5338  51.1084  6.5252
 EOH  H22  H  HCH3  0   0.224  16.4427  50.8822  8.0176
 EOH  H23  H  HCH3  0   0.224  16.9317  50.0350  6.5445
 EOH  HO   H  HOH1  0   0.448  15.2873  47.5569  8.4628

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
 EOH  C1  C2   single  1.513  0.020  1.513
 EOH  C1  O    single  1.413  0.020  1.413
 EOH  C1  H11  single  0.970  0.020  1.090
 EOH  C1  H12  single  0.970  0.020  1.090
 EOH  C2  H21  single  0.970  0.020  1.090
 EOH  C2  H22  single  0.970  0.020  1.090
 EOH  C2  H23  single  0.970  0.020  1.090
 EOH  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
 EOH  H12  C1  H11  106.57  3.000
 EOH  H12  C1  O    111.34  3.000
 EOH  H11  C1  O    111.33  3.000
 EOH  H12  C1  C2   109.29  3.000
 EOH  H11  C1  C2   109.29  3.000
 EOH  O    C1  C2   108.98  3.000
 EOH  H23  C2  H22  108.30  3.000
 EOH  H23  C2  H21  107.85  3.000
 EOH  H22  C2  H21  107.80  3.000
 EOH  H23  C2  C1   111.38  3.000
 EOH  H22  C2  C1   111.43  3.000
 EOH  H21  C2  C1   109.94  3.000
 EOH  HO   O   C1   108.06  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
 EOH  Var_01  H21  C2  C1  O  179.95  30.0  3

