# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 18:01:49 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: ethyl 4-oxidanylidenepentanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CCC(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
 BKQ  BKQ  'ethyl 4-oxidanylidenepentanoate'  ligand  22  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BKQ
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
 BKQ  CAA  C  CH3   0  -0.669   4.3164   0.7856  -0.0583
 BKQ  CAE  C  CH2   0  -0.167   3.2743  -0.3045  -0.0186
 BKQ  OAH  O  O2    0  -0.462   1.9875   0.3225   0.0272
 BKQ  CAJ  C  C     0   0.594   0.9170  -0.4679   0.0343
 BKQ  OAD  O  O     0  -0.411   0.9738  -1.6681   0.0074
 BKQ  CAG  C  CH2   0  -0.570  -0.3528   0.3434   0.0857
 BKQ  CAF  C  CH2   0  -0.551  -1.5948  -0.5235   0.0347
 BKQ  CAI  C  C     0   0.387  -2.8838   0.2557   0.1466
 BKQ  OAC  O  O     0  -0.353  -2.9071   1.4347   0.3966
 BKQ  CAB  C  CH3   0  -0.749  -4.1421  -0.5417  -0.0903
 BKQ  H1   H  HCH3  0   0.230   4.2636   1.4238   0.8233
 BKQ  H2   H  HCH3  0   0.229   5.3073   0.3336  -0.0826
 BKQ  H3   H  HCH3  0   0.228   4.2133   1.4089  -0.9460
 BKQ  H4   H  HCH2  0   0.225   3.3455  -0.9438  -0.9010
 BKQ  H5   H  HCH2  0   0.225   3.4069  -0.9399   0.8597
 BKQ  H6   H  HCH2  0   0.276  -0.3425   0.9513   0.9941
 BKQ  H7   H  HCH2  0   0.269  -0.3443   1.0626  -0.7373
 BKQ  H8   H  HCH2  0   0.256  -1.6234  -1.1213  -0.8817
 BKQ  H9   H  HCH2  0   0.268  -1.5842  -1.2631   0.8422
 BKQ  H10  H  HCH3  0   0.235  -4.0786  -1.5370   0.3499
 BKQ  H11  H  HCH3  0   0.260  -5.0146  -0.0235   0.3004
 BKQ  H12  H  HCH3  0   0.248  -4.2794  -0.6803  -1.1655

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
 BKQ  OAD  CAJ  double  1.202  0.020  1.202
 BKQ  CAF  CAI  single  1.510  0.020  1.510
 BKQ  CAF  CAG  single  1.516  0.020  1.516
 BKQ  CAB  CAI  single  1.508  0.020  1.508
 BKQ  CAI  OAC  double  1.205  0.020  1.205
 BKQ  CAJ  CAG  single  1.508  0.020  1.508
 BKQ  CAJ  OAH  single  1.331  0.020  1.331
 BKQ  CAE  OAH  single  1.432  0.020  1.432
 BKQ  CAE  CAA  single  1.509  0.020  1.509
 BKQ  CAA  H1   single  0.970  0.020  1.090
 BKQ  CAA  H2   single  0.970  0.020  1.090
 BKQ  CAA  H3   single  0.970  0.020  1.090
 BKQ  CAE  H4   single  0.970  0.020  1.090
 BKQ  CAE  H5   single  0.970  0.020  1.090
 BKQ  CAG  H6   single  0.970  0.020  1.090
 BKQ  CAG  H7   single  0.970  0.020  1.090
 BKQ  CAF  H8   single  0.970  0.020  1.090
 BKQ  CAF  H9   single  0.970  0.020  1.090
 BKQ  CAB  H10  single  0.970  0.020  1.090
 BKQ  CAB  H11  single  0.970  0.020  1.090
 BKQ  CAB  H12  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
 BKQ  H3   CAA  H2   107.77  3.000
 BKQ  H3   CAA  H1   108.64  3.000
 BKQ  H2   CAA  H1   107.77  3.000
 BKQ  H3   CAA  CAE  111.68  3.000
 BKQ  H2   CAA  CAE  109.21  3.000
 BKQ  H1   CAA  CAE  111.62  3.000
 BKQ  H5   CAE  H4   107.54  3.000
 BKQ  H5   CAE  OAH  109.76  3.000
 BKQ  H4   CAE  OAH  109.92  3.000
 BKQ  H5   CAE  CAA  110.96  3.000
 BKQ  H4   CAE  CAA  110.90  3.000
 BKQ  OAH  CAE  CAA  107.76  3.000
 BKQ  CAJ  OAH  CAE  117.57  3.000
 BKQ  CAG  CAJ  OAD  125.31  3.000
 BKQ  CAG  CAJ  OAH  110.98  3.000
 BKQ  OAD  CAJ  OAH  123.71  3.000
 BKQ  H7   CAG  H6   105.05  3.000
 BKQ  H7   CAG  CAF  110.94  3.000
 BKQ  H6   CAG  CAF  110.72  3.000
 BKQ  H7   CAG  CAJ  108.78  3.000
 BKQ  H6   CAG  CAJ  108.64  3.000
 BKQ  CAF  CAG  CAJ  112.41  3.000
 BKQ  H9   CAF  H8   104.41  3.000
 BKQ  H9   CAF  CAI  107.58  3.000
 BKQ  H8   CAF  CAI  108.75  3.000
 BKQ  H9   CAF  CAG  110.71  3.000
 BKQ  H8   CAF  CAG  111.22  3.000
 BKQ  CAI  CAF  CAG  113.69  3.000
 BKQ  CAB  CAI  OAC  122.24  3.000
 BKQ  OAC  CAI  CAF  122.45  3.000
 BKQ  CAB  CAI  CAF  115.31  3.000
 BKQ  H12  CAB  H11  108.25  3.000
 BKQ  H12  CAB  H10  106.79  3.000
 BKQ  H11  CAB  H10  109.67  3.000
 BKQ  H12  CAB  CAI  109.05  3.000
 BKQ  H11  CAB  CAI  111.16  3.000
 BKQ  H10  CAB  CAI  111.76  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
 BKQ  Var_01  OAD  CAJ  OAH  CAE    0.16  30.0  2
 BKQ  Var_02  CAF  CAG  CAJ  OAH  177.53  30.0  3
 BKQ  Var_03  CAI  CAF  CAG  CAJ  177.42  30.0  1
 BKQ  Var_04  CAB  CAI  CAF  CAG  171.90  30.0  3
 BKQ  Var_05  H1   CAA  CAE  OAH   60.33  30.0  3
 BKQ  Var_06  H4   CAE  OAH  CAJ   57.42  30.0  1
 BKQ  Var_07  H10  CAB  CAI  CAF   39.35  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
 BKQ  plan-1  CAF  0.020
 BKQ  plan-1  CAI  0.020
 BKQ  plan-1  OAC  0.020
 BKQ  plan-1  CAB  0.020
 BKQ  plan-2  OAH  0.020
 BKQ  plan-2  CAJ  0.020
 BKQ  plan-2  OAD  0.020
 BKQ  plan-2  CAG  0.020

