# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 10:31:31 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccccc1Oc2ccc3c([nH]nc3c2)c4ccccc4Cl
#
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
 FKO  FKO  3-(2-chlorophenyl)-6-(2-fluorophenoxy)-2H-indazole  ligand  36  24  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FKO
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
 FKO  FAA   F   F     0  -0.307   5.2865  -1.7864  -0.1296
 FKO  CAQ   C   CR6   0   0.470   5.0915  -0.4823  -0.3702
 FKO  CAG   C   CR16  0  -0.409   6.0477   0.2408  -1.0493
 FKO  CAC   C   CR16  0  -0.255   5.8266   1.5902  -1.2978
 FKO  CAE   C   CR16  0  -0.259   4.6573   2.1910  -0.8569
 FKO  CAI   C   CR16  0  -0.318   3.7036   1.4544  -0.1655
 FKO  CAT   C   CR6   0   0.199   3.9148   0.1050   0.0821
 FKO  OAP   O   O2    0  -0.504   3.0573  -0.6847   0.7807
 FKO  CAS   C   CR6   0   0.318   1.7151  -0.4009   0.7240
 FKO  CAM   C   CR16  0  -0.391   1.0492  -0.1867   1.8931
 FKO  CAK   C   CR16  0  -0.317   1.0685  -0.3954  -0.5455
 FKO  CAL   C   CR16  0  -0.314  -0.2755  -0.1814  -0.6421
 FKO  CAX   C   CR56  0  -0.154  -1.0058   0.0308   0.5464
 FKO  CAW   C   CR56  0   0.252  -0.3456   0.0320   1.8053
 FKO  NAO   N   N     0  -0.302  -1.1998   0.2768   2.8007
 FKO  NAN   N   NR15  0  -0.468  -2.3639   0.4294   2.1906
 FKO  CAV   C   CR5   0   0.412  -2.3418   0.2924   0.8573
 FKO  CAU   C   CR6   0   0.118  -3.5347   0.4895   0.0342
 FKO  CAR   C   CR6   0  -0.117  -3.9858  -0.4664  -0.8777
 FKO  CLB   CL  CL    0  -0.113  -3.1588  -1.9787  -1.0368
 FKO  CAJ   C   CR16  0  -0.307  -4.2676   1.6718   0.1562
 FKO  CAF   C   CR16  0  -0.231  -5.4026   1.8952  -0.6054
 FKO  CAD   C   CR16  0  -0.264  -5.8232   0.9344  -1.5136
 FKO  CAH   C   CR16  0  -0.194  -5.1156  -0.2501  -1.6509
 FKO  HAG   H   HCR6  0   0.285   6.9502  -0.2503  -1.3888
 FKO  HAC   H   HCR6  0   0.268   6.5700   2.1632  -1.8346
 FKO  HAE   H   HCR6  0   0.267   4.4798   3.2410  -1.0448
 FKO  HAI   H   HCR6  0   0.289   2.7992   1.9352   0.1854
 FKO  HAM   H   HCR6  0   0.272   1.5620  -0.1882   2.8462
 FKO  HAK   H   HCR6  0   0.279   1.6555  -0.5739  -1.4375
 FKO  HAL   H   HCR6  0   0.260  -0.7597  -0.1785  -1.6091
 FKO  HNAN  H   HNR5  0   0.431  -3.1866   0.6132   2.7480
 FKO  HAJ   H   HCR6  0   0.272  -3.9271   2.4330   0.8466
 FKO  HAF   H   HCR6  0   0.271  -5.9498   2.8217  -0.4973
 FKO  HAD   H   HCR6  0   0.275  -6.7055   1.0988  -2.1172
 FKO  HAH   H   HCR6  0   0.286  -5.4467  -1.0075  -2.3480

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
 FKO  FAA  CAQ   single    1.340  0.020  1.340
 FKO  CAQ  CAG   aromatic  1.378  0.020  1.378
 FKO  CAQ  CAT   aromatic  1.391  0.020  1.391
 FKO  CAG  CAC   aromatic  1.390  0.020  1.390
 FKO  CAC  CAE   aromatic  1.387  0.020  1.387
 FKO  CAE  CAI   aromatic  1.389  0.020  1.389
 FKO  CAI  CAT   aromatic  1.388  0.020  1.388
 FKO  CAT  OAP   single    1.359  0.020  1.359
 FKO  OAP  CAS   single    1.373  0.020  1.373
 FKO  CAS  CAM   aromatic  1.362  0.020  1.362
 FKO  CAS  CAK   aromatic  1.425  0.020  1.425
 FKO  CAM  CAW   aromatic  1.415  0.020  1.415
 FKO  CAK  CAL   aromatic  1.364  0.020  1.364
 FKO  CAL  CAX   aromatic  1.411  0.020  1.411
 FKO  CAX  CAW   aromatic  1.422  0.020  1.422
 FKO  CAX  CAV   aromatic  1.396  0.020  1.396
 FKO  CAW  NAO   aromatic  1.334  0.020  1.334
 FKO  NAO  NAN   aromatic  1.323  0.020  1.323
 FKO  NAN  CAV   aromatic  1.340  0.020  1.340
 FKO  CAV  CAU   single    1.463  0.020  1.463
 FKO  CAU  CAR   aromatic  1.396  0.020  1.396
 FKO  CAU  CAJ   aromatic  1.396  0.020  1.396
 FKO  CAR  CLB   single    1.731  0.020  1.731
 FKO  CAR  CAH   aromatic  1.386  0.020  1.386
 FKO  CAJ  CAF   aromatic  1.385  0.020  1.385
 FKO  CAF  CAD   aromatic  1.387  0.020  1.387
 FKO  CAD  CAH   aromatic  1.387  0.020  1.387
 FKO  CAG  HAG   single    0.930  0.020  1.080
 FKO  CAC  HAC   single    0.930  0.020  1.080
 FKO  CAE  HAE   single    0.930  0.020  1.080
 FKO  CAI  HAI   single    0.930  0.020  1.080
 FKO  CAM  HAM   single    0.930  0.020  1.080
 FKO  CAK  HAK   single    0.930  0.020  1.080
 FKO  CAL  HAL   single    0.930  0.020  1.080
 FKO  NAN  HNAN  single    0.860  0.020  1.020
 FKO  CAJ  HAJ   single    0.930  0.020  1.080
 FKO  CAF  HAF   single    0.930  0.020  1.080
 FKO  CAD  HAD   single    0.930  0.020  1.080
 FKO  CAH  HAH   single    0.930  0.020  1.080

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
 FKO  CAT   CAQ  CAG  121.73  3.000
 FKO  CAT   CAQ  FAA  118.40  3.000
 FKO  CAG   CAQ  FAA  119.88  3.000
 FKO  HAG   CAG  CAC  121.15  3.000
 FKO  HAG   CAG  CAQ  119.69  3.000
 FKO  CAC   CAG  CAQ  119.16  3.000
 FKO  HAC   CAC  CAE  120.53  3.000
 FKO  HAC   CAC  CAG  119.60  3.000
 FKO  CAE   CAC  CAG  119.87  3.000
 FKO  HAE   CAE  CAI  119.25  3.000
 FKO  HAE   CAE  CAC  120.26  3.000
 FKO  CAI   CAE  CAC  120.49  3.000
 FKO  HAI   CAI  CAT  120.06  3.000
 FKO  HAI   CAI  CAE  119.95  3.000
 FKO  CAT   CAI  CAE  119.98  3.000
 FKO  OAP   CAT  CAI  124.10  3.000
 FKO  OAP   CAT  CAQ  117.11  3.000
 FKO  CAI   CAT  CAQ  118.77  3.000
 FKO  CAS   OAP  CAT  118.39  3.000
 FKO  CAK   CAS  CAM  122.83  3.000
 FKO  CAK   CAS  OAP  118.77  3.000
 FKO  CAM   CAS  OAP  118.35  3.000
 FKO  HAM   CAM  CAW  121.47  3.000
 FKO  HAM   CAM  CAS  121.59  3.000
 FKO  CAW   CAM  CAS  116.94  3.000
 FKO  HAK   CAK  CAL  120.11  3.000
 FKO  HAK   CAK  CAS  119.17  3.000
 FKO  CAL   CAK  CAS  120.72  3.000
 FKO  HAL   CAL  CAX  121.40  3.000
 FKO  HAL   CAL  CAK  120.32  3.000
 FKO  CAX   CAL  CAK  118.28  3.000
 FKO  CAV   CAX  CAW  104.30  3.000
 FKO  CAV   CAX  CAL  135.31  3.000
 FKO  CAW   CAX  CAL  120.37  3.000
 FKO  NAO   CAW  CAX  111.31  3.000
 FKO  NAO   CAW  CAM  127.83  3.000
 FKO  CAX   CAW  CAM  120.85  3.000
 FKO  NAN   NAO  CAW  103.91  3.000
 FKO  HNAN  NAN  CAV  125.50  3.000
 FKO  HNAN  NAN  NAO  118.87  3.000
 FKO  CAV   NAN  NAO  115.62  3.000
 FKO  CAU   CAV  NAN  122.17  3.000
 FKO  CAU   CAV  CAX  132.86  3.000
 FKO  NAN   CAV  CAX  104.86  3.000
 FKO  CAJ   CAU  CAR  117.85  3.000
 FKO  CAJ   CAU  CAV  119.54  3.000
 FKO  CAR   CAU  CAV  122.61  3.000
 FKO  CAH   CAR  CLB  118.33  3.000
 FKO  CAH   CAR  CAU  121.40  3.000
 FKO  CLB   CAR  CAU  120.26  3.000
 FKO  HAJ   CAJ  CAF  119.67  3.000
 FKO  HAJ   CAJ  CAU  119.08  3.000
 FKO  CAF   CAJ  CAU  121.24  3.000
 FKO  HAF   CAF  CAD  120.36  3.000
 FKO  HAF   CAF  CAJ  119.86  3.000
 FKO  CAD   CAF  CAJ  119.78  3.000
 FKO  HAD   CAD  CAH  119.40  3.000
 FKO  HAD   CAD  CAF  120.49  3.000
 FKO  CAH   CAD  CAF  120.11  3.000
 FKO  HAH   CAH  CAD  120.39  3.000
 FKO  HAH   CAH  CAR  119.99  3.000
 FKO  CAD   CAH  CAR  119.61  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
 FKO  CONST_01  CAE   CAC  CAG  CAQ     0.00   0.0  0
 FKO  CONST_02  CAE   CAI  CAT  CAQ     0.00   0.0  0
 FKO  CONST_03  CAI   CAT  CAQ  CAG     0.00   0.0  0
 FKO  CONST_04  CAI   CAE  CAC  CAG     0.00   0.0  0
 FKO  CONST_05  CAT   CAQ  CAG  CAC     0.00   0.0  0
 FKO  CONST_06  CAT   CAI  CAE  CAC     0.00   0.0  0
 FKO  CONST_07  CAX   CAW  CAM  CAS     0.00   0.0  0
 FKO  CONST_08  NAO   CAW  CAM  CAS   180.00   0.0  0
 FKO  CONST_09  CAX   CAL  CAK  CAS     0.00   0.0  0
 FKO  CONST_10  CAL   CAK  CAS  CAM     0.00   0.0  0
 FKO  CONST_11  CAL   CAX  CAW  CAM     0.00   0.0  0
 FKO  CONST_12  CAV   CAX  CAW  CAM   180.00   0.0  0
 FKO  CONST_13  NAN   NAO  CAW  CAM   180.00   0.0  0
 FKO  CONST_14  CAW   CAM  CAS  CAK     0.00   0.0  0
 FKO  CONST_15  CAW   CAX  CAL  CAK     0.00   0.0  0
 FKO  CONST_16  CAV   CAX  CAL  CAK   180.00   0.0  0
 FKO  CONST_17  NAO   CAW  CAX  CAL   180.00   0.0  0
 FKO  CONST_18  NAN   CAV  CAX  CAL   180.00   0.0  0
 FKO  CONST_19  CAU   CAV  CAX  CAL     0.00   0.0  0
 FKO  CONST_20  NAN   NAO  CAW  CAX     0.00   0.0  0
 FKO  CONST_21  NAO   NAN  CAV  CAX     0.00   0.0  0
 FKO  CONST_24  NAN   CAV  CAX  CAW     0.00   0.0  0
 FKO  CONST_25  CAU   CAV  CAX  CAW   180.00   0.0  0
 FKO  CONST_26  CAV   NAN  NAO  CAW     0.00   0.0  0
 FKO  CONST_27  CAV   CAX  CAW  NAO     0.00   0.0  0
 FKO  CONST_28  CAU   CAV  NAN  NAO   180.00   0.0  0
 FKO  CONST_31  CAH   CAR  CAU  CAV   180.00   0.0  0
 FKO  CONST_32  CAF   CAJ  CAU  CAV   180.00   0.0  0
 FKO  CONST_33  CAD   CAH  CAR  CAU     0.00   0.0  0
 FKO  CONST_34  CAD   CAF  CAJ  CAU     0.00   0.0  0
 FKO  CONST_35  CAF   CAJ  CAU  CAR     0.00   0.0  0
 FKO  CONST_36  CAF   CAD  CAH  CAR     0.00   0.0  0
 FKO  CONST_37  CAH   CAR  CAU  CAJ     0.00   0.0  0
 FKO  CONST_38  CAH   CAD  CAF  CAJ     0.00   0.0  0
 FKO  CONST_39  CAC   CAG  CAQ  FAA   180.00   0.0  0
 FKO  CONST_40  CAI   CAT  CAQ  FAA   180.00   0.0  0
 FKO  CONST_41  OAP   CAT  CAQ  CAG   180.00   0.0  0
 FKO  CONST_42  OAP   CAT  CAI  CAE   180.00   0.0  0
 FKO  CONST_43  CAW   CAM  CAS  OAP   180.00   0.0  0
 FKO  CONST_44  CAL   CAK  CAS  OAP   180.00   0.0  0
 FKO  CONST_45  CLB   CAR  CAU  CAV     0.00   0.0  0
 FKO  CONST_46  CAJ   CAU  CAR  CLB   180.00   0.0  0
 FKO  CONST_47  CAD   CAH  CAR  CLB   180.00   0.0  0
 FKO  CONST_48  HAC   CAC  CAG  CAQ   180.00   0.0  0
 FKO  CONST_49  HAI   CAI  CAT  CAQ   180.00   0.0  0
 FKO  CONST_50  HAE   CAE  CAC  CAG   180.00   0.0  0
 FKO  CONST_51  HAG   CAG  CAC  CAE   180.00   0.0  0
 FKO  CONST_52  HAL   CAL  CAK  CAS   180.00   0.0  0
 FKO  CONST_53  HAK   CAK  CAS  CAM   180.00   0.0  0
 FKO  CONST_54  HAM   CAM  CAS  CAK   180.00   0.0  0
 FKO  CONST_55  HNAN  NAN  CAV  CAX   180.00   0.0  0
 FKO  CONST_56  HAJ   CAJ  CAU  CAV     0.00   0.0  0
 FKO  CONST_57  HAH   CAH  CAR  CAU   180.00   0.0  0
 FKO  CONST_58  HAF   CAF  CAJ  CAU   180.00   0.0  0
 FKO  CONST_59  HAD   CAD  CAH  CAR   180.00   0.0  0
 FKO  Var_01    CAM   CAS  OAP  CAT  -123.95  30.0  2

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
 FKO  plan-1  FAA   0.020
 FKO  plan-1  CAQ   0.020
 FKO  plan-1  CAG   0.020
 FKO  plan-1  CAC   0.020
 FKO  plan-1  CAE   0.020
 FKO  plan-1  CAI   0.020
 FKO  plan-1  CAT   0.020
 FKO  plan-1  OAP   0.020
 FKO  plan-1  HAG   0.020
 FKO  plan-1  HAC   0.020
 FKO  plan-1  HAE   0.020
 FKO  plan-1  HAI   0.020
 FKO  plan-2  CAV   0.020
 FKO  plan-2  CAU   0.020
 FKO  plan-2  CAR   0.020
 FKO  plan-2  CLB   0.020
 FKO  plan-2  CAJ   0.020
 FKO  plan-2  CAF   0.020
 FKO  plan-2  CAD   0.020
 FKO  plan-2  CAH   0.020
 FKO  plan-2  HAJ   0.020
 FKO  plan-2  HAF   0.020
 FKO  plan-2  HAD   0.020
 FKO  plan-2  HAH   0.020
 FKO  plan-3  OAP   0.020
 FKO  plan-3  CAS   0.020
 FKO  plan-3  CAM   0.020
 FKO  plan-3  CAK   0.020
 FKO  plan-3  CAL   0.020
 FKO  plan-3  CAX   0.020
 FKO  plan-3  CAW   0.020
 FKO  plan-3  NAO   0.020
 FKO  plan-3  NAN   0.020
 FKO  plan-3  CAV   0.020
 FKO  plan-3  CAU   0.020
 FKO  plan-3  HAM   0.020
 FKO  plan-3  HAK   0.020
 FKO  plan-3  HAL   0.020
 FKO  plan-3  HNAN  0.020

