# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 11:23:06 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: ethyl 3-oxobutanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CC(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
 EAC  EAC  'ethyl 3-oxobutanoate     '  ligand  19  9  .  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_EAC
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
 EAC  C4   C  CH3   0  -0.690   3.4262   0.4922  -0.6916
 EAC  C9   C  CH2   0  -0.182   2.5125  -0.3470   0.1673
 EAC  O5   O  O2    0  -0.446   1.2492   0.3329   0.2575
 EAC  C10  C  C     0   0.585   0.2882  -0.2293   0.9697
 EAC  O6   O  O     0  -0.448   0.4144  -1.2560   1.5877
 EAC  C13  C  CH3   0  -0.768  -3.0486   0.9469  -0.5667
 EAC  C14  C  C     0   0.396  -1.7804   0.1775  -0.3522
 EAC  O8   O  O     0  -0.389  -1.3965  -0.6914  -1.0987
 EAC  C15  C  CH2   0  -0.672  -0.9906   0.5586   0.8850
 EAC  H1   H  HCH3  0   0.237   3.0141   0.6406  -1.6897
 EAC  H2   H  HCH3  0   0.237   3.6163   1.4673  -0.2435
 EAC  H3   H  HCH3  0   0.240   4.3829  -0.0181  -0.7986
 EAC  H4   H  HCH2  0   0.237   2.3617  -1.3353  -0.2712
 EAC  H5   H  HCH2  0   0.237   2.9301  -0.4823   1.1668
 EAC  H6   H  HCH3  0   0.274  -2.8137   1.9984  -0.7441
 EAC  H7   H  HCH3  0   0.266  -3.6081   0.5593  -1.4151
 EAC  H8   H  HCH3  0   0.269  -3.6724   0.9108   0.3273
 EAC  H9   H  HCH2  0   0.310  -1.6093   0.3621   1.7634
 EAC  H10  H  HCH2  0   0.306  -0.8000   1.6345   0.8668

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
 EAC  O8   C14  double  1.208  0.020  1.208
 EAC  C14  C13  single  1.499  0.020  1.499
 EAC  C14  C15  single  1.516  0.020  1.516
 EAC  C15  C10  single  1.504  0.020  1.504
 EAC  O6   C10  double  1.205  0.020  1.205
 EAC  C10  O5   single  1.322  0.020  1.322
 EAC  O5   C9   single  1.437  0.020  1.437
 EAC  C9   C4   single  1.509  0.020  1.509
 EAC  C4   H1   single  0.970  0.020  1.090
 EAC  C4   H2   single  0.970  0.020  1.090
 EAC  C4   H3   single  0.970  0.020  1.090
 EAC  C9   H4   single  0.970  0.020  1.090
 EAC  C9   H5   single  0.970  0.020  1.090
 EAC  C13  H6   single  0.970  0.020  1.090
 EAC  C13  H7   single  0.970  0.020  1.090
 EAC  C13  H8   single  0.970  0.020  1.090
 EAC  C15  H9   single  0.970  0.020  1.090
 EAC  C15  H10  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
 EAC  H3   C4   H2   107.84  3.000
 EAC  H3   C4   H1   107.81  3.000
 EAC  H2   C4   H1   108.70  3.000
 EAC  H3   C4   C9   109.09  3.000
 EAC  H2   C4   C9   111.66  3.000
 EAC  H1   C4   C9   111.60  3.000
 EAC  H5   C9   H4   107.96  3.000
 EAC  H5   C9   O5   109.72  3.000
 EAC  H4   C9   O5   109.39  3.000
 EAC  H5   C9   C4   111.01  3.000
 EAC  H4   C9   C4   111.00  3.000
 EAC  O5   C9   C4   107.75  3.000
 EAC  C10  O5   C9   118.14  3.000
 EAC  C15  C10  O6   124.34  3.000
 EAC  O6   C10  O5   124.24  3.000
 EAC  C15  C10  O5   111.41  3.000
 EAC  H8   C13  H7   109.47  3.000
 EAC  H8   C13  H6   106.75  3.000
 EAC  H7   C13  H6   109.10  3.000
 EAC  H8   C13  C14  110.46  3.000
 EAC  H7   C13  C14  111.34  3.000
 EAC  H6   C13  C14  109.61  3.000
 EAC  C15  C14  O8   121.28  3.000
 EAC  C15  C14  C13  115.37  3.000
 EAC  O8   C14  C13  123.35  3.000
 EAC  H10  C15  H9   106.81  3.000
 EAC  H10  C15  C14  108.94  3.000
 EAC  H9   C15  C14  108.41  3.000
 EAC  H10  C15  C10  111.61  3.000
 EAC  H9   C15  C10  110.00  3.000
 EAC  C14  C15  C10  110.92  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
 EAC  Var_01  C15  C10  O5   C9   -176.11  30.0  1
 EAC  Var_02  C14  C15  C10  O5     84.43  30.0  1
 EAC  Var_03  O8   C14  C15  C10     2.65  30.0  1
 EAC  Var_04  H1   C4   C9   O5    -59.35  30.0  3
 EAC  Var_05  H4   C9   O5   C10    59.22  30.0  3
 EAC  Var_06  H6   C13  C14  O8   -115.55  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
 EAC  plan-1  C13  0.020
 EAC  plan-1  C14  0.020
 EAC  plan-1  O8   0.020
 EAC  plan-1  C15  0.020
 EAC  plan-2  O5   0.020
 EAC  plan-2  C10  0.020
 EAC  plan-2  O6   0.020
 EAC  plan-2  C15  0.020

