# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 13:22:43 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (1R)-3-oxocyclohexanecarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCCC(=O)C1
#
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
 3OC  3OC  '(1R)-3-oxocyclohexanecarboxylic acid'  ligand  20  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3OC
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
 3OC  CAF   C  CH2   0  -0.426   0.0672  -1.5083   0.0625
 3OC  CAD   C  CH2   0  -0.452  -1.4008  -1.6462   0.4421
 3OC  CAE   C  CH2   0  -0.555  -2.2761  -0.6448  -0.3149
 3OC  CAH   C  C     0   0.416  -1.7688   0.7610  -0.1481
 3OC  OAA   O  O     0  -0.398  -2.4854   1.6886   0.1545
 3OC  CAG   C  CH2   0  -0.557  -0.2929   0.9487  -0.4160
 3OC  CAJ   C  CH1   0  -0.401   0.5603  -0.0935   0.3347
 3OC  CAI   C  C     0   0.574   2.0198   0.0757  -0.0201
 3OC  OAC   O  O     0  -0.434   2.7007  -0.7594  -0.5603
 3OC  OAB   O  OH1   0  -0.594   2.4822   1.2691   0.3340
 3OC  HAF   H  HCH2  0   0.253   0.6613  -2.2272   0.6289
 3OC  HAFA  H  HCH2  0   0.232   0.1989  -1.7516  -0.9956
 3OC  HAD   H  HCH2  0   0.254  -1.7487  -2.6581   0.2309
 3OC  HADA  H  HCH2  0   0.235  -1.5210  -1.4943   1.5187
 3OC  HAE   H  HCH2  0   0.263  -2.2383  -0.8779  -1.3855
 3OC  HAEA  H  HCH2  0   0.266  -3.3193  -0.7052  -0.0040
 3OC  HAG   H  HCH2  0   0.275  -0.1425   0.8235  -1.4954
 3OC  HAGA  H  HCH2  0   0.278  -0.0057   1.9668  -0.1561
 3OC  HAJ   H  HCH1  0   0.289   0.4700   0.1118   1.4088
 3OC  HOAB  H  HOH1  0   0.482   3.4147   1.3524   0.0835

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
 3OC  CAF  CAD   single  1.523  0.020  1.523
 3OC  CAF  CAJ   single  1.523  0.020  1.523
 3OC  CAD  CAE   single  1.530  0.020  1.530
 3OC  CAE  CAH   single  1.504  0.020  1.504
 3OC  CAH  OAA   double  1.211  0.020  1.211
 3OC  CAH  CAG   single  1.512  0.020  1.512
 3OC  CAG  CAJ   single  1.542  0.020  1.542
 3OC  CAJ  CAI   single  1.511  0.020  1.511
 3OC  CAI  OAC   double  1.205  0.020  1.205
 3OC  CAI  OAB   single  1.328  0.020  1.328
 3OC  CAF  HAF   single  0.970  0.020  1.090
 3OC  CAF  HAFA  single  0.970  0.020  1.090
 3OC  CAD  HAD   single  0.970  0.020  1.090
 3OC  CAD  HADA  single  0.970  0.020  1.090
 3OC  CAE  HAE   single  0.970  0.020  1.090
 3OC  CAE  HAEA  single  0.970  0.020  1.090
 3OC  CAG  HAG   single  0.970  0.020  1.090
 3OC  CAG  HAGA  single  0.970  0.020  1.090
 3OC  CAJ  HAJ   single  0.970  0.020  1.090
 3OC  OAB  HOAB  single  0.850  0.020  0.980

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
 3OC  HAFA  CAF  HAF  106.87  3.000
 3OC  HAFA  CAF  CAJ  109.91  3.000
 3OC  HAF   CAF  CAJ  110.06  3.000
 3OC  HAFA  CAF  CAD  109.70  3.000
 3OC  HAF   CAF  CAD  109.63  3.000
 3OC  CAJ   CAF  CAD  110.60  3.000
 3OC  HADA  CAD  HAD  106.51  3.000
 3OC  HADA  CAD  CAE  109.46  3.000
 3OC  HAD   CAD  CAE  109.20  3.000
 3OC  HADA  CAD  CAF  109.80  3.000
 3OC  HAD   CAD  CAF  110.08  3.000
 3OC  CAE   CAD  CAF  111.65  3.000
 3OC  HAEA  CAE  HAE  107.44  3.000
 3OC  HAEA  CAE  CAH  110.06  3.000
 3OC  HAE   CAE  CAH  107.18  3.000
 3OC  HAEA  CAE  CAD  111.72  3.000
 3OC  HAE   CAE  CAD  108.92  3.000
 3OC  CAH   CAE  CAD  111.34  3.000
 3OC  CAG   CAH  OAA  121.81  3.000
 3OC  CAG   CAH  CAE  115.20  3.000
 3OC  OAA   CAH  CAE  122.98  3.000
 3OC  HAGA  CAG  HAG  107.78  3.000
 3OC  HAGA  CAG  CAJ  111.69  3.000
 3OC  HAG   CAG  CAJ  109.03  3.000
 3OC  HAGA  CAG  CAH  109.34  3.000
 3OC  HAG   CAG  CAH  107.10  3.000
 3OC  CAJ   CAG  CAH  111.72  3.000
 3OC  HAJ   CAJ  CAI  106.76  3.000
 3OC  HAJ   CAJ  CAG  107.73  3.000
 3OC  CAI   CAJ  CAG  110.14  3.000
 3OC  HAJ   CAJ  CAF  108.79  3.000
 3OC  CAI   CAJ  CAF  112.01  3.000
 3OC  CAG   CAJ  CAF  111.21  3.000
 3OC  OAB   CAI  OAC  123.05  3.000
 3OC  OAB   CAI  CAJ  111.98  3.000
 3OC  OAC   CAI  CAJ  124.97  3.000
 3OC  HOAB  OAB  CAI  110.08  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
 3OC  CONST_01  HOAB  OAB  CAI  CAJ  180.00   0.0  0
 3OC  Var_01    CAH   CAE  CAD  CAF  -53.37  30.0  1
 3OC  Var_02    CAG   CAH  CAE  CAD   49.76  30.0  1
 3OC  Var_03    CAJ   CAF  CAD  CAE   57.76  30.0  1
 3OC  Var_04    CAJ   CAG  CAH  CAE  -49.25  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 3OC  chir_01  CAJ  CAF  CAG  CAI  positiv

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
 3OC  plan-1  CAE   0.020
 3OC  plan-1  CAH   0.020
 3OC  plan-1  OAA   0.020
 3OC  plan-1  CAG   0.020
 3OC  plan-2  CAJ   0.020
 3OC  plan-2  CAI   0.020
 3OC  plan-2  OAC   0.020
 3OC  plan-2  OAB   0.020
 3OC  plan-2  HOAB  0.020

