# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 19:28:12 2020
#   Inital geometry file: a 21 line input string
#   Ligand name: ethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [CH2]C
#
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
 OET  OET  'ethane                   '  ligand  7  2  .  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_OET
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
 OET  C1   C  C2    0  -0.471  -0.2021  -0.1043  -0.6745
 OET  C2   C  CH3   0  -0.686  -0.0171  -0.0092   0.7951
 OET  H11  H  H     0   0.227  -0.8487   0.5865  -1.1969
 OET  H12  H  H     0   0.228   0.1875  -0.9432  -1.2333
 OET  H21  H  HCH3  0   0.233  -0.0040   1.0278   1.1355
 OET  H22  H  HCH3  0   0.235  -0.8301  -0.5025   1.3434
 OET  H23  H  HCH3  0   0.233   0.9089  -0.4842   1.1205

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
 OET  C1  C2   single  1.484  0.020  1.484
 OET  C1  H11  single  0.930  0.020  1.080
 OET  C1  H12  single  0.930  0.020  1.080
 OET  C2  H21  single  0.970  0.020  1.090
 OET  C2  H22  single  0.970  0.020  1.090
 OET  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
 OET  H12  C1  H11  117.51  3.000
 OET  H12  C1  C2   121.12  3.000
 OET  H11  C1  C2   120.81  3.000
 OET  H23  C2  H22  106.51  3.000
 OET  H23  C2  H21  108.09  3.000
 OET  H22  C2  H21  106.27  3.000
 OET  H23  C2  C1   111.92  3.000
 OET  H22  C2  C1   111.93  3.000
 OET  H21  C2  C1   111.78  3.000

