# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 16:51:44 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  19  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  -0.415   0.0660  -1.5336   0.0353
 3OC  CAD   C  CH2    0  -0.446  -1.4004  -1.7099   0.4113
 3OC  CAE   C  CH2    0  -0.550  -2.2940  -0.6979  -0.3121
 3OC  CAH   C  C      0   0.409  -1.7973   0.7045  -0.0840
 3OC  OAA   O  O      0  -0.414  -2.5194   1.5952   0.3137
 3OC  CAG   C  CH2    0  -0.547  -0.3369   0.9152  -0.3837
 3OC  CAJ   C  CH1    0  -0.402   0.5530  -0.1198   0.3252
 3OC  CAI   C  C      0   0.439   2.0457   0.1115  -0.0096
 3OC  OAC   O  O      0  -0.599   2.7542  -0.8979  -0.1890
 3OC  OAB   O  OC    -1  -0.613   2.4292   1.2980  -0.0503
 3OC  HAF   H  HCH2   0   0.229   0.6730  -2.2560   0.5813
 3OC  HAFA  H  HCH2   0   0.207   0.1983  -1.7583  -1.0286
 3OC  HAD   H  HCH2   0   0.240  -1.7385  -2.7206   0.1744
 3OC  HADA  H  HCH2   0   0.223  -1.5209  -1.5878   1.4924
 3OC  HAE   H  HCH2   0   0.253  -2.2508  -0.8942  -1.3898
 3OC  HAEA  H  HCH2   0   0.254  -3.3364  -0.7842  -0.0028
 3OC  HAG   H  HCH2   0   0.247  -0.2078   0.8092  -1.4686
 3OC  HAGA  H  HCH2   0   0.251  -0.0453   1.9290  -0.1152
 3OC  HAJ   H  HCH1   0   0.233   0.4506   0.0534   1.4070

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  1.524  0.020  1.524
 3OC  CAF  CAJ   single  1.523  0.020  1.523
 3OC  CAD  CAE   single  1.532  0.020  1.532
 3OC  CAE  CAH   single  1.505  0.020  1.505
 3OC  CAH  OAA   double  1.214  0.020  1.214
 3OC  CAH  CAG   single  1.506  0.020  1.506
 3OC  CAG  CAJ   single  1.538  0.020  1.538
 3OC  CAJ  CAI   single  1.547  0.020  1.547
 3OC  CAI  OAC   deloc   1.246  0.020  1.246
 3OC  CAI  OAB   deloc   1.248  0.020  1.248
 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

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  106.45  3.000
 3OC  HAFA  CAF  CAJ  109.68  3.000
 3OC  HAF   CAF  CAJ  109.99  3.000
 3OC  HAFA  CAF  CAD  109.39  3.000
 3OC  HAF   CAF  CAD  109.60  3.000
 3OC  CAJ   CAF  CAD  111.60  3.000
 3OC  HADA  CAD  HAD  106.47  3.000
 3OC  HADA  CAD  CAE  109.18  3.000
 3OC  HAD   CAD  CAE  109.17  3.000
 3OC  HADA  CAD  CAF  109.68  3.000
 3OC  HAD   CAD  CAF  110.58  3.000
 3OC  CAE   CAD  CAF  111.62  3.000
 3OC  HAEA  CAE  HAE  107.59  3.000
 3OC  HAEA  CAE  CAH  110.25  3.000
 3OC  HAE   CAE  CAH  107.63  3.000
 3OC  HAEA  CAE  CAD  111.80  3.000
 3OC  HAE   CAE  CAD  108.85  3.000
 3OC  CAH   CAE  CAD  110.58  3.000
 3OC  CAG   CAH  OAA  122.66  3.000
 3OC  CAG   CAH  CAE  114.85  3.000
 3OC  OAA   CAH  CAE  122.49  3.000
 3OC  HAGA  CAG  HAG  107.59  3.000
 3OC  HAGA  CAG  CAJ  110.98  3.000
 3OC  HAG   CAG  CAJ  108.82  3.000
 3OC  HAGA  CAG  CAH  109.94  3.000
 3OC  HAG   CAG  CAH  107.30  3.000
 3OC  CAJ   CAG  CAH  112.04  3.000
 3OC  HAJ   CAJ  CAI  106.20  3.000
 3OC  HAJ   CAJ  CAG  107.06  3.000
 3OC  CAI   CAJ  CAG  110.97  3.000
 3OC  HAJ   CAJ  CAF  107.66  3.000
 3OC  CAI   CAJ  CAF  113.96  3.000
 3OC  CAG   CAJ  CAF  110.60  3.000
 3OC  OAB   CAI  OAC  126.22  3.000
 3OC  OAB   CAI  CAJ  116.47  3.000
 3OC  OAC   CAI  CAJ  117.30  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  Var_01  CAH  CAE  CAD  CAF  -53.53  30.0  1
 3OC  Var_02  CAG  CAH  CAE  CAD   51.64  30.0  1
 3OC  Var_03  CAJ  CAF  CAD  CAE   56.87  30.0  1
 3OC  Var_04  CAJ  CAG  CAH  CAE  -51.47  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

