# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 00:35:24 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: (3R)-3-(4-phenylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@]1(CN2CCC1CC2)c3ccc(cc3)c4ccccc4
#
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
 651  651  (3R)-3-(4-phenylphenyl)-1-azabicyclo[2.2.2]octan-3-ol  ligand  42  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_651
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
 651  OAA   O  OH1   0  -0.673  -2.5881   1.8676  -0.9032
 651  CAB   C  CR16  0  -0.268   6.2858  -0.2667   0.1911
 651  CAC   C  CR16  0  -0.240   5.5958   0.6317   0.9947
 651  CAD   C  CR16  0  -0.240   5.5870  -1.0354  -0.7306
 651  CAE   C  CR16  0  -0.312   4.2194   0.7590   0.8781
 651  CAF   C  CR16  0  -0.312   4.2106  -0.9069  -0.8472
 651  CAG   C  CR16  0  -0.297   1.2303  -0.9838  -0.4046
 651  CAH   C  CR16  0  -0.296   1.4122   1.3638  -0.0345
 651  CAI   C  CR16  0  -0.303  -0.1469  -0.8579  -0.5115
 651  CAJ   C  CR16  0  -0.284   0.0372   1.4868  -0.1446
 651  CAK   C  CH2   0  -0.471  -2.7305  -0.9502   1.5202
 651  CAL   C  CH2   0  -0.453  -4.3769   0.7942   0.9479
 651  CAM   C  CH2   0  -0.332  -3.5035  -1.9000   0.5726
 651  CAN   C  CH2   0  -0.325  -5.0483  -0.1883  -0.0387
 651  CAO   C  CH2   0  -0.358  -3.0457  -0.5009  -1.2903
 651  CAP   C  CR6   0   0.090   3.5048  -0.0085  -0.0442
 651  CAQ   C  CR6   0   0.074   2.0396   0.1245  -0.1638
 651  CAR   C  CR6   0   0.087  -0.7772   0.3791  -0.3879
 651  CAS   C  CH1   0  -0.270  -2.8789   0.4743   0.9860
 651  NAT   N  NT    0  -0.393  -4.0950  -1.1711  -0.5428
 651  CAU   C  CT    0   0.205  -2.2888   0.5643  -0.4392
 651  HOAA  H  HOH1  0   0.443  -2.2492   1.9583  -1.8006
 651  HAC   H  HCR6  0   0.257   6.1299   1.2295   1.7220
 651  HAD   H  HCR6  0   0.257   6.1162  -1.7334  -1.3664
 651  HAE   H  HCR6  0   0.253   3.6942   1.4486   1.5278
 651  HAF   H  HCR6  0   0.253   3.6832  -1.4982  -1.5858
 651  HAG   H  HCR6  0   0.252   1.6716  -1.9693  -0.4908
 651  HAH   H  HCR6  0   0.250   2.0050   2.2542   0.1358
 651  HAI   H  HCR6  0   0.248  -0.7197  -1.7603  -0.6816
 651  HAJ   H  HCR6  0   0.250  -0.4031   2.4695  -0.0407
 651  HAK   H  HCH2  0   0.245  -3.1368  -0.9907   2.5327
 651  HAKA  H  HCH2  0   0.244  -1.6801  -1.2348   1.6006
 651  HAL   H  HCH2  0   0.241  -4.5569   1.8291   0.6600
 651  HALA  H  HCH2  0   0.230  -4.7793   0.6739   1.9566
 651  HAM   H  HCH2  0   0.237  -2.8430  -2.6705   0.1659
 651  HAMA  H  HCH2  0   0.241  -4.3024  -2.4200   1.1057
 651  HAN   H  HCH2  0   0.235  -5.8737  -0.7219   0.4377
 651  HANA  H  HCH2  0   0.235  -5.4665   0.3463  -0.8943
 651  HAO   H  HCH2  0   0.244  -2.3801  -1.2630  -1.6989
 651  HAOA  H  HCH2  0   0.251  -3.4973   0.0002  -2.1508
 651  HAS   H  HCH1  0   0.244  -2.3540   1.1792   1.6365
 651  HAB   H  HCR6  0   0.257   7.3593  -0.3678   0.2834

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
 651  OAA  CAU   single    1.416  0.020  1.416
 651  CAB  CAC   aromatic  1.389  0.020  1.389
 651  CAB  CAD   aromatic  1.389  0.020  1.389
 651  CAC  CAE   aromatic  1.387  0.020  1.387
 651  CAD  CAF   aromatic  1.387  0.020  1.387
 651  CAE  CAP   aromatic  1.397  0.020  1.397
 651  CAF  CAP   aromatic  1.396  0.020  1.396
 651  CAG  CAI   aromatic  1.387  0.020  1.387
 651  CAG  CAQ   aromatic  1.393  0.020  1.393
 651  CAH  CAJ   aromatic  1.385  0.020  1.385
 651  CAH  CAQ   aromatic  1.395  0.020  1.395
 651  CAI  CAR   aromatic  1.394  0.020  1.394
 651  CAJ  CAR   aromatic  1.396  0.020  1.396
 651  CAK  CAM   single    1.548  0.020  1.548
 651  CAK  CAS   single    1.529  0.020  1.529
 651  CAL  CAN   single    1.546  0.020  1.546
 651  CAL  CAS   single    1.532  0.020  1.532
 651  CAM  NAT   single    1.458  0.020  1.458
 651  CAN  NAT   single    1.459  0.020  1.459
 651  CAO  NAT   single    1.452  0.020  1.452
 651  CAO  CAU   single    1.559  0.020  1.559
 651  CAP  CAQ   single    1.476  0.020  1.476
 651  CAR  CAU   single    1.524  0.020  1.524
 651  CAS  CAU   single    1.545  0.020  1.545
 651  OAA  HOAA  single    0.850  0.020  0.980
 651  CAB  HAB   single    0.930  0.020  1.080
 651  CAC  HAC   single    0.930  0.020  1.080
 651  CAD  HAD   single    0.930  0.020  1.080
 651  CAE  HAE   single    0.930  0.020  1.080
 651  CAF  HAF   single    0.930  0.020  1.080
 651  CAG  HAG   single    0.930  0.020  1.080
 651  CAH  HAH   single    0.930  0.020  1.080
 651  CAI  HAI   single    0.930  0.020  1.080
 651  CAJ  HAJ   single    0.930  0.020  1.080
 651  CAK  HAK   single    0.970  0.020  1.090
 651  CAK  HAKA  single    0.970  0.020  1.090
 651  CAL  HAL   single    0.970  0.020  1.090
 651  CAL  HALA  single    0.970  0.020  1.090
 651  CAM  HAM   single    0.970  0.020  1.090
 651  CAM  HAMA  single    0.970  0.020  1.090
 651  CAN  HAN   single    0.970  0.020  1.090
 651  CAN  HANA  single    0.970  0.020  1.090
 651  CAO  HAO   single    0.970  0.020  1.090
 651  CAO  HAOA  single    0.970  0.020  1.090
 651  CAS  HAS   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
 651  HOAA  OAA  CAU  108.52  3.000
 651  HAB   CAB  CAD  120.26  3.000
 651  HAB   CAB  CAC  120.26  3.000
 651  CAD   CAB  CAC  119.48  3.000
 651  HAC   CAC  CAE  119.69  3.000
 651  HAC   CAC  CAB  120.06  3.000
 651  CAE   CAC  CAB  120.24  3.000
 651  HAD   CAD  CAF  119.70  3.000
 651  HAD   CAD  CAB  120.05  3.000
 651  CAF   CAD  CAB  120.25  3.000
 651  HAE   CAE  CAP  119.86  3.000
 651  HAE   CAE  CAC  119.28  3.000
 651  CAP   CAE  CAC  120.85  3.000
 651  HAF   CAF  CAP  119.82  3.000
 651  HAF   CAF  CAD  119.33  3.000
 651  CAP   CAF  CAD  120.84  3.000
 651  HAG   CAG  CAQ  120.05  3.000
 651  HAG   CAG  CAI  118.75  3.000
 651  CAQ   CAG  CAI  121.19  3.000
 651  HAH   CAH  CAQ  119.92  3.000
 651  HAH   CAH  CAJ  118.87  3.000
 651  CAQ   CAH  CAJ  121.20  3.000
 651  HAI   CAI  CAR  120.97  3.000
 651  HAI   CAI  CAG  117.51  3.000
 651  CAR   CAI  CAG  121.51  3.000
 651  HAJ   CAJ  CAR  120.00  3.000
 651  HAJ   CAJ  CAH  118.50  3.000
 651  CAR   CAJ  CAH  121.51  3.000
 651  HAKA  CAK  HAK  106.27  3.000
 651  HAKA  CAK  CAS  111.24  3.000
 651  HAK   CAK  CAS  108.81  3.000
 651  HAKA  CAK  CAM  111.45  3.000
 651  HAK   CAK  CAM  111.04  3.000
 651  CAS   CAK  CAM  108.02  3.000
 651  HALA  CAL  HAL  106.72  3.000
 651  HALA  CAL  CAS  108.31  3.000
 651  HAL   CAL  CAS  111.50  3.000
 651  HALA  CAL  CAN  111.06  3.000
 651  HAL   CAL  CAN  111.31  3.000
 651  CAS   CAL  CAN  107.93  3.000
 651  HAMA  CAM  HAM  106.73  3.000
 651  HAMA  CAM  NAT  108.34  3.000
 651  HAM   CAM  NAT  108.23  3.000
 651  HAMA  CAM  CAK  111.01  3.000
 651  HAM   CAM  CAK  111.00  3.000
 651  NAT   CAM  CAK  111.35  3.000
 651  HANA  CAN  HAN  106.94  3.000
 651  HANA  CAN  NAT  108.02  3.000
 651  HAN   CAN  NAT  108.39  3.000
 651  HANA  CAN  CAL  110.81  3.000
 651  HAN   CAN  CAL  111.12  3.000
 651  NAT   CAN  CAL  111.40  3.000
 651  HAOA  CAO  HAO  106.10  3.000
 651  HAOA  CAO  CAU  108.48  3.000
 651  HAO   CAO  CAU  112.67  3.000
 651  HAOA  CAO  NAT  108.55  3.000
 651  HAO   CAO  NAT  108.13  3.000
 651  CAU   CAO  NAT  112.64  3.000
 651  CAQ   CAP  CAF  120.87  3.000
 651  CAQ   CAP  CAE  120.79  3.000
 651  CAF   CAP  CAE  118.34  3.000
 651  CAP   CAQ  CAH  121.26  3.000
 651  CAP   CAQ  CAG  121.26  3.000
 651  CAH   CAQ  CAG  117.48  3.000
 651  CAU   CAR  CAJ  119.22  3.000
 651  CAU   CAR  CAI  123.60  3.000
 651  CAJ   CAR  CAI  117.11  3.000
 651  HAS   CAS  CAU  109.14  3.000
 651  HAS   CAS  CAL  110.46  3.000
 651  CAU   CAS  CAL  109.77  3.000
 651  HAS   CAS  CAK  110.26  3.000
 651  CAU   CAS  CAK  109.85  3.000
 651  CAL   CAS  CAK  107.34  3.000
 651  CAO   NAT  CAN  109.82  3.000
 651  CAO   NAT  CAM  109.35  3.000
 651  CAN   NAT  CAM  109.73  3.000
 651  CAS   CAU  CAR  109.92  3.000
 651  CAS   CAU  CAO  106.16  3.000
 651  CAR   CAU  CAO  114.64  3.000
 651  CAS   CAU  OAA  105.97  3.000
 651  CAR   CAU  OAA  109.43  3.000
 651  CAO   CAU  OAA  110.33  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
 651  CONST_01  CAP  CAE  CAC  CAB    0.00   0.0  0
 651  CONST_02  CAP  CAF  CAD  CAB    0.00   0.0  0
 651  CONST_03  CAF  CAD  CAB  CAC    0.00   0.0  0
 651  CONST_04  CAF  CAP  CAE  CAC    0.00   0.0  0
 651  CONST_05  CAQ  CAP  CAE  CAC  180.00   0.0  0
 651  CONST_06  CAE  CAC  CAB  CAD    0.00   0.0  0
 651  CONST_07  CAE  CAP  CAF  CAD    0.00   0.0  0
 651  CONST_08  CAQ  CAP  CAF  CAD  180.00   0.0  0
 651  CONST_13  CAJ  CAR  CAI  CAG    0.00   0.0  0
 651  CONST_14  CAJ  CAH  CAQ  CAG    0.00   0.0  0
 651  CONST_15  CAI  CAR  CAJ  CAH    0.00   0.0  0
 651  CONST_16  CAI  CAG  CAQ  CAH    0.00   0.0  0
 651  CONST_17  CAP  CAQ  CAG  CAI  180.00   0.0  0
 651  CONST_18  CAP  CAQ  CAH  CAJ  180.00   0.0  0
 651  CONST_19  CAR  CAI  CAG  CAQ    0.00   0.0  0
 651  CONST_20  CAR  CAJ  CAH  CAQ    0.00   0.0  0
 651  CONST_21  CAU  CAR  CAI  CAG  180.00   0.0  0
 651  CONST_22  CAU  CAR  CAJ  CAH  180.00   0.0  0
 651  CONST_23  HAE  CAE  CAC  CAB  180.00   0.0  0
 651  CONST_24  HAF  CAF  CAD  CAB  180.00   0.0  0
 651  CONST_25  HAD  CAD  CAB  CAC  180.00   0.0  0
 651  CONST_26  HAC  CAC  CAB  CAD  180.00   0.0  0
 651  CONST_27  HAB  CAB  CAC  CAE  180.00   0.0  0
 651  CONST_28  HAH  CAH  CAQ  CAG  180.00   0.0  0
 651  CONST_29  HAG  CAG  CAQ  CAH  180.00   0.0  0
 651  CONST_30  HAJ  CAJ  CAR  CAI  180.00   0.0  0
 651  CONST_31  HAI  CAI  CAR  CAJ  180.00   0.0  0
 651  Var_01    CAN  NAT  CAM  CAK  -61.28  30.0  1
 651  Var_02    CAM  NAT  CAN  CAL   57.58  30.0  1
 651  Var_03    CAU  CAO  NAT  CAM  -62.61  30.0  3
 651  Var_04    NAT  CAM  CAK  CAS    1.66  30.0  1
 651  Var_05    NAT  CAN  CAL  CAS    4.51  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
 651  chir_01  CAS  CAK  CAL  CAU  positiv
 651  chir_02  CAU  CAO  CAR  CAS  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
 651  plan-1  CAB  0.020
 651  plan-1  CAC  0.020
 651  plan-1  CAD  0.020
 651  plan-1  CAE  0.020
 651  plan-1  CAF  0.020
 651  plan-1  CAP  0.020
 651  plan-1  CAQ  0.020
 651  plan-1  HAC  0.020
 651  plan-1  HAD  0.020
 651  plan-1  HAE  0.020
 651  plan-1  HAF  0.020
 651  plan-1  HAB  0.020
 651  plan-2  CAG  0.020
 651  plan-2  CAH  0.020
 651  plan-2  CAI  0.020
 651  plan-2  CAJ  0.020
 651  plan-2  CAP  0.020
 651  plan-2  CAQ  0.020
 651  plan-2  CAR  0.020
 651  plan-2  CAU  0.020
 651  plan-2  HAG  0.020
 651  plan-2  HAH  0.020
 651  plan-2  HAI  0.020
 651  plan-2  HAJ  0.020

