# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 05:24:49 2020
#   Inital geometry file: a 23 line input string
#   Ligand name: ethane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC
#
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
 EHN  EHN  'ethane                   '  ligand  8  2  .  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_EHN
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
 EHN  C1  C  CH3   0  -0.657   0.7552   0.0443   0.0041
 EHN  C2  C  CH3   0  -0.657  -0.7659  -0.0004   0.0089
 EHN  H1  H  HCH3  0   0.219   1.1565   0.0322   1.0181
 EHN  H2  H  HCH3  0   0.219   1.1765  -0.8111  -0.5250
 EHN  H3  H  HCH3  0   0.219   1.1251   0.9466  -0.4839
 EHN  H4  H  HCH3  0   0.219  -1.1873   0.8605   0.5290
 EHN  H5  H  HCH3  0   0.219  -1.1665   0.0012  -1.0050
 EHN  H6  H  HCH3  0   0.219  -1.1363  -0.8976   0.5055

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
 EHN  C1  C2  single  1.522  0.020  1.522
 EHN  C1  H1  single  0.970  0.020  1.090
 EHN  C1  H2  single  0.970  0.020  1.090
 EHN  C1  H3  single  0.970  0.020  1.090
 EHN  C2  H4  single  0.970  0.020  1.090
 EHN  C2  H5  single  0.970  0.020  1.090
 EHN  C2  H6  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
 EHN  H3  C1  H2  107.51  3.000
 EHN  H3  C1  H1  107.48  3.000
 EHN  H2  C1  H1  107.48  3.000
 EHN  H3  C1  C2  111.39  3.000
 EHN  H2  C1  C2  111.38  3.000
 EHN  H1  C1  C2  111.38  3.000
 EHN  H6  C2  H5  107.46  3.000
 EHN  H6  C2  H4  107.53  3.000
 EHN  H5  C2  H4  107.48  3.000
 EHN  H6  C2  C1  111.42  3.000
 EHN  H5  C2  C1  111.36  3.000
 EHN  H4  C2  C1  111.38  3.000

