# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 20:25:55 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: ethyl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(C)=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
 EEE  EEE  'ethyl acetate            '  ligand  14  6  .  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_EEE
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
 EEE  C1   C  C     0   0.564  -0.9821   0.1789  -0.0169
 EEE  C2   C  CH3   0  -0.768  -2.0683  -0.8558  -0.0429
 EEE  O1   O  O     0  -0.460  -1.1611   1.3721  -0.0233
 EEE  O2   O  O2    0  -0.452   0.2216  -0.3796   0.0089
 EEE  C3   C  CH2   0  -0.178   1.3703   0.4819   0.0268
 EEE  C4   C  CH3   0  -0.690   2.5993  -0.3949   0.0354
 EEE  H21  H  HCH3  0   0.260  -3.0454  -0.3822  -0.0142
 EEE  H22  H  HCH3  0   0.273  -1.9944  -1.4578  -0.9494
 EEE  H23  H  HCH3  0   0.271  -1.9741  -1.5340   0.8052
 EEE  H31  H  HCH2  0   0.234   1.3605   1.1294  -0.8524
 EEE  H32  H  HCH2  0   0.234   1.3398   1.1187   0.9133
 EEE  H41  H  HCH3  0   0.239   3.4893   0.2335   0.0514
 EEE  H42  H  HCH3  0   0.236   2.6280  -1.0356   0.9166
 EEE  H43  H  HCH3  0   0.236   2.6505  -1.0222  -0.8546

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
 EEE  C1  C2   single  1.500  0.020  1.500
 EEE  C1  O1   double  1.207  0.020  1.207
 EEE  C1  O2   single  1.327  0.020  1.327
 EEE  C2  H21  single  0.970  0.020  1.090
 EEE  C2  H22  single  0.970  0.020  1.090
 EEE  C2  H23  single  0.970  0.020  1.090
 EEE  O2  C3   single  1.436  0.020  1.436
 EEE  C3  C4   single  1.510  0.020  1.510
 EEE  C3  H31  single  0.970  0.020  1.090
 EEE  C3  H32  single  0.970  0.020  1.090
 EEE  C4  H41  single  0.970  0.020  1.090
 EEE  C4  H42  single  0.970  0.020  1.090
 EEE  C4  H43  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
 EEE  O2   C1  O1   123.42  3.000
 EEE  O2   C1  C2   111.51  3.000
 EEE  O1   C1  C2   125.07  3.000
 EEE  H23  C2  H22  107.30  3.000
 EEE  H23  C2  H21  109.18  3.000
 EEE  H22  C2  H21  108.88  3.000
 EEE  H23  C2  C1   110.68  3.000
 EEE  H22  C2  C1   110.24  3.000
 EEE  H21  C2  C1   110.49  3.000
 EEE  C3   O2  C1   118.25  3.000
 EEE  H32  C3  H31  107.92  3.000
 EEE  H32  C3  C4   110.90  3.000
 EEE  H31  C3  C4   110.87  3.000
 EEE  H32  C3  O2   109.73  3.000
 EEE  H31  C3  O2   109.79  3.000
 EEE  C4   C3  O2   107.63  3.000
 EEE  H43  C4  H42  108.70  3.000
 EEE  H43  C4  H41  107.79  3.000
 EEE  H42  C4  H41  107.80  3.000
 EEE  H43  C4  C3   111.58  3.000
 EEE  H42  C4  C3   111.56  3.000
 EEE  H41  C4  C3   109.27  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
 EEE  Var_01  C4   C3  O2  C1  -179.23  30.0  3
 EEE  Var_02  H21  C2  C1  O1    -3.05  30.0  3
 EEE  Var_03  H41  C4  C3  O2  -179.87  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 EEE  plan-1  C1  0.020
 EEE  plan-1  C2  0.020
 EEE  plan-1  O1  0.020
 EEE  plan-1  O2  0.020

