# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 13:42:31 2020
#   Inital geometry file: a 23 line input string
#   Ligand name: ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[O]
#
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
 OXA  OXA  'ethanol                  '  ligand  8  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_OXA
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
 OXA  O1   O  OC    0  -0.306  -1.0736  -0.2833   0.0196
 OXA  C1   C  CH2   0  -0.170  -0.0134   0.5853   0.0072
 OXA  C2   C  CH3   0  -0.690   1.2712  -0.2627   0.0129
 OXA  H11  H  HCH2  0   0.210  -0.0021   1.2361   0.8902
 OXA  H12  H  HCH2  0   0.214  -0.0082   1.2030  -0.8995
 OXA  H21  H  HCH3  0   0.245   1.3312  -0.8834   0.9054
 OXA  H22  H  HCH3  0   0.245   1.3292  -0.8978  -0.8696
 OXA  H23  H  HCH3  0   0.253   2.1225   0.4161   0.0077

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
 OXA  O1  C1   single  1.371  0.020  1.371
 OXA  C1  C2   single  1.539  0.020  1.539
 OXA  C1  H11  single  0.970  0.020  1.090
 OXA  C1  H12  single  0.970  0.020  1.090
 OXA  C2  H21  single  0.970  0.020  1.090
 OXA  C2  H22  single  0.970  0.020  1.090
 OXA  C2  H23  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
 OXA  H12  C1  H11  109.34  3.000
 OXA  H12  C1  C2   108.02  3.000
 OXA  H11  C1  C2   108.37  3.000
 OXA  H12  C1  O1   111.59  3.000
 OXA  H11  C1  O1   112.13  3.000
 OXA  C2   C1  O1   107.24  3.000
 OXA  H23  C2  H22  108.55  3.000
 OXA  H23  C2  H21  108.43  3.000
 OXA  H22  C2  H21  109.21  3.000
 OXA  H23  C2  C1   108.00  3.000
 OXA  H22  C2  C1   111.27  3.000
 OXA  H21  C2  C1   111.29  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
 OXA  Var_01  H21  C2  C1  O1  -60.84  30.0  3

