# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:54:13 2022
#   Inital geometry file: a 65 line input string
#   Ligand name: 6-ethoxy-6-oxohexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CCCCC(O)=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
 9J6  9J6  '6-ethoxy-6-oxohexanoic acid'  ligand  25  12  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9J6
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
 9J6  OAA  O  O      0  -0.606   4.1649  -1.5095  -0.1467
 9J6  CAC  C  C      0   0.412   4.2084  -0.2724  -0.0054
 9J6  OAB  O  OC    -1  -0.634   5.2404   0.4219   0.1200
 9J6  CAD  C  CH2    0  -0.575   2.8755   0.4972   0.0116
 9J6  CAE  C  CH2    0  -0.398   1.6156  -0.3504  -0.0404
 9J6  CAF  C  CH2    0  -0.406   0.3481   0.4962  -0.0175
 9J6  CAG  C  CH2    0  -0.565  -0.9082  -0.3575  -0.0642
 9J6  CAH  C  C      0   0.606  -2.1873   0.4359  -0.0332
 9J6  OAI  O  O      0  -0.451  -2.2600   1.6392  -0.0194
 9J6  OAJ  O  O2     0  -0.459  -3.2523  -0.3589  -0.0241
 9J6  CAK  C  CH2    0  -0.163  -4.5481   0.2514   0.0093
 9J6  CAL  C  CH3    0  -0.668  -5.5775  -0.8511   0.0261
 9J6  H2   H  HCH2   0   0.211   2.8562   1.1328   0.9046
 9J6  H3   H  HCH2   0   0.212   2.8794   1.1989  -0.8314
 9J6  H4   H  HCH2   0   0.204   1.6246  -0.9720  -0.9404
 9J6  H5   H  HCH2   0   0.202   1.6034  -1.0468   0.8034
 9J6  H6   H  HCH2   0   0.215   0.3386   1.1158   0.8837
 9J6  H7   H  HCH2   0   0.216   0.3554   1.1887  -0.8637
 9J6  H8   H  HCH2   0   0.258  -0.9161  -0.9778  -0.9667
 9J6  H9   H  HCH2   0   0.257  -0.9243  -1.0639   0.7717
 9J6  H10  H  HCH2   0   0.223  -4.6393   0.8808   0.8969
 9J6  H11  H  HCH2   0   0.222  -4.6784   0.8926  -0.8650
 9J6  H12  H  HCH3   0   0.229  -6.5734  -0.4108   0.0538
 9J6  H13  H  HCH3   0   0.226  -5.5132  -1.4748  -0.8651
 9J6  H14  H  HCH3   0   0.230  -5.4715  -1.4874   0.9040

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
 9J6  CAK  OAJ  single  1.433  0.020  1.433
 9J6  CAK  CAL  single  1.508  0.020  1.508
 9J6  OAJ  CAH  single  1.329  0.020  1.329
 9J6  CAH  CAG  single  1.506  0.020  1.506
 9J6  CAH  OAI  double  1.206  0.020  1.206
 9J6  CAG  CAF  single  1.520  0.020  1.520
 9J6  CAF  CAE  single  1.524  0.020  1.524
 9J6  CAE  CAD  single  1.519  0.020  1.519
 9J6  OAA  CAC  deloc   1.246  0.020  1.246
 9J6  CAD  CAC  single  1.539  0.020  1.539
 9J6  CAC  OAB  deloc   1.250  0.020  1.250
 9J6  CAD  H2   single  0.970  0.020  1.090
 9J6  CAD  H3   single  0.970  0.020  1.090
 9J6  CAE  H4   single  0.970  0.020  1.090
 9J6  CAE  H5   single  0.970  0.020  1.090
 9J6  CAF  H6   single  0.970  0.020  1.090
 9J6  CAF  H7   single  0.970  0.020  1.090
 9J6  CAG  H8   single  0.970  0.020  1.090
 9J6  CAG  H9   single  0.970  0.020  1.090
 9J6  CAK  H10  single  0.970  0.020  1.090
 9J6  CAK  H11  single  0.970  0.020  1.090
 9J6  CAL  H12  single  0.970  0.020  1.090
 9J6  CAL  H13  single  0.970  0.020  1.090
 9J6  CAL  H14  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
 9J6  CAD  CAC  OAB  115.86  3.000
 9J6  OAB  CAC  OAA  126.28  3.000
 9J6  CAD  CAC  OAA  117.87  3.000
 9J6  H3   CAD  H2   104.79  3.000
 9J6  H3   CAD  CAE  109.48  3.000
 9J6  H2   CAD  CAE  109.68  3.000
 9J6  H3   CAD  CAC  107.96  3.000
 9J6  H2   CAD  CAC  108.30  3.000
 9J6  CAE  CAD  CAC  116.03  3.000
 9J6  H5   CAE  H4   105.84  3.000
 9J6  H5   CAE  CAF  109.43  3.000
 9J6  H4   CAE  CAF  109.56  3.000
 9J6  H5   CAE  CAD  109.75  3.000
 9J6  H4   CAE  CAD  109.78  3.000
 9J6  CAF  CAE  CAD  112.28  3.000
 9J6  H7   CAF  H6   106.19  3.000
 9J6  H7   CAF  CAG  109.72  3.000
 9J6  H6   CAF  CAG  109.66  3.000
 9J6  H7   CAF  CAE  109.55  3.000
 9J6  H6   CAF  CAE  109.53  3.000
 9J6  CAG  CAF  CAE  112.02  3.000
 9J6  H9   CAG  H8   105.29  3.000
 9J6  H9   CAG  CAH  108.17  3.000
 9J6  H8   CAG  CAH  108.02  3.000
 9J6  H9   CAG  CAF  110.56  3.000
 9J6  H8   CAG  CAF  110.46  3.000
 9J6  CAH  CAG  CAF  113.94  3.000
 9J6  OAJ  CAH  OAI  123.27  3.000
 9J6  OAI  CAH  CAG  125.27  3.000
 9J6  OAJ  CAH  CAG  111.46  3.000
 9J6  CAK  OAJ  CAH  118.05  3.000
 9J6  H11  CAK  H10  107.60  3.000
 9J6  H11  CAK  CAL  110.90  3.000
 9J6  H10  CAK  CAL  110.81  3.000
 9J6  H11  CAK  OAJ  109.84  3.000
 9J6  H10  CAK  OAJ  109.88  3.000
 9J6  CAL  CAK  OAJ  107.82  3.000
 9J6  H14  CAL  H13  108.61  3.000
 9J6  H14  CAL  H12  107.73  3.000
 9J6  H13  CAL  H12  107.82  3.000
 9J6  H14  CAL  CAK  111.69  3.000
 9J6  H13  CAL  CAK  111.65  3.000
 9J6  H12  CAL  CAK  109.19  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
 9J6  Var_01  CAE  CAD  CAC  OAA     4.54  30.0  2
 9J6  Var_02  CAF  CAE  CAD  CAC   179.93  30.0  1
 9J6  Var_03  CAG  CAF  CAE  CAD  -179.78  30.0  1
 9J6  Var_04  CAH  CAG  CAF  CAE   179.57  30.0  1
 9J6  Var_05  OAJ  CAH  CAG  CAF  -177.59  30.0  1
 9J6  Var_06  CAL  CAK  OAJ  CAH  -179.49  30.0  1
 9J6  Var_07  H12  CAL  CAK  OAJ   179.88  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
 9J6  plan-1  OAA  0.020
 9J6  plan-1  CAC  0.020
 9J6  plan-1  OAB  0.020
 9J6  plan-1  CAD  0.020
 9J6  plan-2  CAG  0.020
 9J6  plan-2  CAH  0.020
 9J6  plan-2  OAI  0.020
 9J6  plan-2  OAJ  0.020

