# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 01:04:05 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
 EOX  EOX  'ethanol                  '  ligand  9  3  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EOX
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
 EOX  O    O  OH1   0  -0.670  1.6309   1.5058  -1.6751
 EOX  C1   C  CH2   0  -0.166  1.9375   0.9626  -0.4069
 EOX  C2   C  CH3   0  -0.690  1.0838  -0.2406  -0.0510
 EOX  H11  H  HCH2  0   0.194  2.9986   0.6927  -0.3352
 EOX  H12  H  HCH2  0   0.215  1.7687   1.7619   0.3174
 EOX  H21  H  HCH3  0   0.225  1.3331  -0.6023   0.9474
 EOX  H22  H  HCH3  0   0.225  0.0219   0.0091  -0.0630
 EOX  H23  H  HCH3  0   0.223  1.2488  -1.0639  -0.7493
 EOX  HO1  H  HOH1  0   0.444  1.7982   0.8276  -2.3366

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
 EOX  O    C1   single  1.413  0.020  1.413
 EOX  C1   C2   single  1.518  0.020  1.518
 EOX  C1   H11  single  0.970  0.020  1.090
 EOX  C1   H12  single  0.970  0.020  1.090
 EOX  C2   H21  single  0.970  0.020  1.090
 EOX  C2   H22  single  0.970  0.020  1.090
 EOX  C2   H23  single  0.970  0.020  1.090
 EOX  HO1  O    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
 EOX  HO1  O   C1   107.96  3.000
 EOX  H12  C1  H11  106.64  3.000
 EOX  H12  C1  C2   109.75  3.000
 EOX  H11  C1  C2   109.49  3.000
 EOX  H12  C1  O    106.28  3.000
 EOX  H11  C1  O    111.28  3.000
 EOX  C2   C1  O    113.15  3.000
 EOX  H23  C2  H22  108.22  3.000
 EOX  H23  C2  H21  107.50  3.000
 EOX  H22  C2  H21  107.96  3.000
 EOX  H23  C2  C1   111.27  3.000
 EOX  H22  C2  C1   111.31  3.000
 EOX  H21  C2  C1   110.42  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
 EOX  Var_01  H21  C2  C1  O  -178.07  30.0  3

