# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 03:08:26 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 2-{[4-(3,4-dimethylphenoxy)phenyl]carbamoyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(O)=O)cc2)cc1C
#
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
 P09  P09  '2-{[4-(3,4-dimethylphenoxy)phenyl]carbamoyl}benzoic acid'  ligand  46  27  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_P09
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
 P09  CAA   C  CH3   0  -0.734  -7.7006   2.1826   0.0742
 P09  CAB   C  CH3   0  -0.737  -8.0962  -0.7078  -0.2906
 P09  OAC   O  OH1   0  -0.589   6.3158  -2.1603  -0.3364
 P09  OAD   O  O     0  -0.446   2.8588  -0.0662   1.9363
 P09  OAE   O  O     0  -0.431   4.1131  -2.0653  -0.0026
 P09  CAF   C  CR16  0  -0.241   6.6442   1.9394  -0.6082
 P09  CAG   C  CR16  0  -0.231   5.5701   2.7362  -0.2424
 P09  CAH   C  CR16  0  -0.256   6.5275   0.5592  -0.5666
 P09  CAI   C  CR16  0  -0.251   4.3804   2.1502   0.1666
 P09  CAJ   C  CR16  0  -0.291  -5.2442   1.7084   0.2850
 P09  CAK   C  CR16  0  -0.315   0.0809  -0.6362   1.2095
 P09  CAL   C  CR16  0  -0.344  -0.1571  -0.2061  -1.1443
 P09  CAM   C  CR16  0  -0.345  -4.1400   0.8638   0.3156
 P09  CAN   C  CR16  0  -0.305  -1.2547  -1.0146   1.2579
 P09  CAO   C  CR16  0  -0.290  -1.4841  -0.5879  -1.0920
 P09  CAP   C  CR16  0  -0.382  -5.6237  -0.9919  -0.0554
 P09  OAR   O  O2    0  -0.518  -3.3359  -1.4233   0.1755
 P09  CAT   C  C     0   0.487   2.9674   0.2172   0.7597
 P09  CAU   C  CR6   0   0.053  -6.5357   1.2370   0.0921
 P09  CAV   C  CR6   0   0.082  -6.7224  -0.1437  -0.0794
 P09  CAW   C  CR6   0   0.376   0.6422  -0.2225   0.0019
 P09  CAX   C  CR6   0   0.296  -2.0341  -0.9953   0.1155
 P09  CAY   C  CR6   0   0.362  -4.3388  -0.4968   0.1429
 P09  CAZ   C  CR6   0  -0.082   5.3365  -0.0380  -0.1584
 P09  CBA   C  CR6   0  -0.050   4.2558   0.7681   0.2108
 P09  HAA   H  HCH3  0   0.240  -8.2730   2.1086  -0.8528
 P09  HAAA  H  HCH3  0   0.241  -8.3980   1.9832   0.8911
 P09  HAAB  H  HCH3  0   0.248  -7.3677   3.2149   0.1733
 P09  HAB   H  HCH3  0   0.245  -8.5759  -0.2791  -1.1731
 P09  HABA  H  HCH3  0   0.252  -8.0662  -1.7885  -0.4212
 P09  HABB  H  HCH3  0   0.245  -8.7515  -0.4952   0.5567
 P09  HOAC  H  HOH1  0   0.492   6.1576  -3.1162  -0.3456
 P09  HAF   H  HCR6  0   0.273   7.5726   2.3898  -0.9316
 P09  HAG   H  HCR6  0   0.275   5.6548   3.8142  -0.2741
 P09  HAH   H  HCR6  0   0.276   7.3700  -0.0485  -0.8656
 P09  HAI   H  HCR6  0   0.276   3.5449   2.7754   0.4557
 P09  HAJ   H  HCR6  0   0.250  -5.0845   2.7718   0.4198
 P09  HAK   H  HCR6  0   0.287   0.6654  -0.6629   2.1140
 P09  HAL   H  HCR6  0   0.278   0.2642   0.1060  -2.0923
 P09  HAM   H  HCR6  0   0.271  -3.1537   1.2778   0.4786
 P09  HAN   H  HCR6  0   0.273  -1.6830  -1.3335   2.1996
 P09  HAO   H  HCR6  0   0.278  -2.0859  -0.5735  -1.9921
 P09  HAP   H  HCR6  0   0.257  -5.7642  -2.0584  -0.1894
 P09  HNAQ  H  HNH1  0   0.421   2.2288   0.4437  -1.0934
 P09  NAQ   N  NH1   0  -0.718   1.9696   0.1888  -0.1521
 P09  CAS   C  C     0   0.520   5.1762  -1.5135  -0.1528

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
 P09  CAA  CAU   single    1.500  0.020  1.500
 P09  CAA  HAA   single    0.970  0.020  1.090
 P09  CAA  HAAA  single    0.970  0.020  1.090
 P09  CAA  HAAB  single    0.970  0.020  1.090
 P09  CAV  CAB   single    1.500  0.020  1.500
 P09  CAB  HAB   single    0.970  0.020  1.090
 P09  CAB  HABA  single    0.970  0.020  1.090
 P09  CAB  HABB  single    0.970  0.020  1.090
 P09  CAS  OAC   single    1.323  0.020  1.323
 P09  OAC  HOAC  single    0.850  0.020  0.980
 P09  CAT  OAD   double    1.215  0.020  1.215
 P09  OAE  CAS   double    1.207  0.020  1.207
 P09  CAG  CAF   aromatic  1.387  0.020  1.387
 P09  CAH  CAF   aromatic  1.386  0.020  1.386
 P09  CAF  HAF   single    0.930  0.020  1.080
 P09  CAI  CAG   aromatic  1.388  0.020  1.388
 P09  CAG  HAG   single    0.930  0.020  1.080
 P09  CAZ  CAH   aromatic  1.393  0.020  1.393
 P09  CAH  HAH   single    0.930  0.020  1.080
 P09  CBA  CAI   aromatic  1.388  0.020  1.388
 P09  CAI  HAI   single    0.930  0.020  1.080
 P09  CAJ  CAM   aromatic  1.391  0.020  1.391
 P09  CAJ  CAU   aromatic  1.388  0.020  1.388
 P09  CAJ  HAJ   single    0.930  0.020  1.080
 P09  CAN  CAK   aromatic  1.389  0.020  1.389
 P09  CAW  CAK   aromatic  1.395  0.020  1.395
 P09  CAK  HAK   single    0.930  0.020  1.080
 P09  CAO  CAL   aromatic  1.382  0.020  1.382
 P09  CAL  CAW   aromatic  1.397  0.020  1.397
 P09  CAL  HAL   single    0.930  0.020  1.080
 P09  CAM  CAY   aromatic  1.386  0.020  1.386
 P09  CAM  HAM   single    0.930  0.020  1.080
 P09  CAX  CAN   aromatic  1.383  0.020  1.383
 P09  CAN  HAN   single    0.930  0.020  1.080
 P09  CAO  CAX   aromatic  1.388  0.020  1.388
 P09  CAO  HAO   single    0.930  0.020  1.080
 P09  CAY  CAP   aromatic  1.391  0.020  1.391
 P09  CAV  CAP   aromatic  1.388  0.020  1.388
 P09  CAP  HAP   single    0.930  0.020  1.080
 P09  CAW  NAQ   single    1.398  0.020  1.398
 P09  NAQ  CAT   single    1.352  0.020  1.352
 P09  NAQ  HNAQ  single    0.860  0.020  1.020
 P09  CAY  OAR   single    1.366  0.020  1.366
 P09  OAR  CAX   single    1.372  0.020  1.372
 P09  CAS  CAZ   single    1.484  0.020  1.484
 P09  CAT  CBA   single    1.505  0.020  1.505
 P09  CAU  CAV   aromatic  1.404  0.020  1.404
 P09  CBA  CAZ   aromatic  1.398  0.020  1.398

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
 P09  HAAB  CAA  HAAA  107.47  3.000
 P09  HAAB  CAA  HAA   107.55  3.000
 P09  HAAA  CAA  HAA   106.73  3.000
 P09  HAAB  CAA  CAU   111.03  3.000
 P09  HAAA  CAA  CAU   111.82  3.000
 P09  HAA   CAA  CAU   111.99  3.000
 P09  HABB  CAB  HABA  107.63  3.000
 P09  HABB  CAB  HAB   106.68  3.000
 P09  HABA  CAB  HAB   107.75  3.000
 P09  HABB  CAB  CAV   111.54  3.000
 P09  HABA  CAB  CAV   111.39  3.000
 P09  HAB   CAB  CAV   111.62  3.000
 P09  HOAC  OAC  CAS   110.06  3.000
 P09  HAF   CAF  CAH   119.74  3.000
 P09  HAF   CAF  CAG   120.31  3.000
 P09  CAH   CAF  CAG   119.95  3.000
 P09  HAG   CAG  CAI   119.77  3.000
 P09  HAG   CAG  CAF   120.28  3.000
 P09  CAI   CAG  CAF   119.95  3.000
 P09  HAH   CAH  CAZ   120.42  3.000
 P09  HAH   CAH  CAF   119.08  3.000
 P09  CAZ   CAH  CAF   120.50  3.000
 P09  HAI   CAI  CBA   119.80  3.000
 P09  HAI   CAI  CAG   119.76  3.000
 P09  CBA   CAI  CAG   120.44  3.000
 P09  HAJ   CAJ  CAU   119.18  3.000
 P09  HAJ   CAJ  CAM   118.44  3.000
 P09  CAU   CAJ  CAM   122.38  3.000
 P09  HAK   CAK  CAW   121.07  3.000
 P09  HAK   CAK  CAN   119.06  3.000
 P09  CAW   CAK  CAN   119.87  3.000
 P09  HAL   CAL  CAW   119.91  3.000
 P09  HAL   CAL  CAO   119.09  3.000
 P09  CAW   CAL  CAO   121.00  3.000
 P09  HAM   CAM  CAY   121.68  3.000
 P09  HAM   CAM  CAJ   119.66  3.000
 P09  CAY   CAM  CAJ   118.66  3.000
 P09  HAN   CAN  CAX   119.98  3.000
 P09  HAN   CAN  CAK   119.40  3.000
 P09  CAX   CAN  CAK   120.62  3.000
 P09  HAO   CAO  CAX   120.46  3.000
 P09  HAO   CAO  CAL   119.91  3.000
 P09  CAX   CAO  CAL   119.64  3.000
 P09  HAP   CAP  CAY   119.17  3.000
 P09  HAP   CAP  CAV   119.76  3.000
 P09  CAY   CAP  CAV   121.06  3.000
 P09  CAY   OAR  CAX   118.96  3.000
 P09  CBA   CAT  NAQ   113.18  3.000
 P09  CBA   CAT  OAD   121.00  3.000
 P09  NAQ   CAT  OAD   125.61  3.000
 P09  CAV   CAU  CAJ   118.33  3.000
 P09  CAV   CAU  CAA   121.01  3.000
 P09  CAJ   CAU  CAA   120.66  3.000
 P09  CAU   CAV  CAP   119.58  3.000
 P09  CAU   CAV  CAB   120.59  3.000
 P09  CAP   CAV  CAB   119.84  3.000
 P09  NAQ   CAW  CAL   116.69  3.000
 P09  NAQ   CAW  CAK   124.39  3.000
 P09  CAL   CAW  CAK   118.91  3.000
 P09  OAR   CAX  CAO   120.38  3.000
 P09  OAR   CAX  CAN   119.63  3.000
 P09  CAO   CAX  CAN   119.96  3.000
 P09  OAR   CAY  CAP   116.11  3.000
 P09  OAR   CAY  CAM   123.90  3.000
 P09  CAP   CAY  CAM   119.98  3.000
 P09  CBA   CAZ  CAS   119.26  3.000
 P09  CBA   CAZ  CAH   119.41  3.000
 P09  CAS   CAZ  CAH   121.29  3.000
 P09  CAZ   CBA  CAT   123.17  3.000
 P09  CAZ   CBA  CAI   119.75  3.000
 P09  CAT   CBA  CAI   116.93  3.000
 P09  HNAQ  NAQ  CAW   114.90  3.000
 P09  HNAQ  NAQ  CAT   115.74  3.000
 P09  CAW   NAQ  CAT   129.24  3.000
 P09  CAZ   CAS  OAE   123.37  3.000
 P09  CAZ   CAS  OAC   113.11  3.000
 P09  OAE   CAS  OAC   123.52  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
 P09  CONST_01  CBA   CAI  CAG  CAF     0.00   0.0  0
 P09  CONST_02  CBA   CAZ  CAH  CAF     0.00   0.0  0
 P09  CONST_03  CAZ   CAH  CAF  CAG     0.00   0.0  0
 P09  CONST_04  CAZ   CBA  CAI  CAG     0.00   0.0  0
 P09  CONST_05  CAI   CAG  CAF  CAH     0.00   0.0  0
 P09  CONST_06  CAI   CBA  CAZ  CAH     0.00   0.0  0
 P09  CONST_07  CAP   CAY  CAM  CAJ     0.00   0.0  0
 P09  CONST_08  CAP   CAV  CAU  CAJ     0.00   0.0  0
 P09  CONST_09  CAO   CAX  CAN  CAK     0.00   0.0  0
 P09  CONST_10  CAO   CAL  CAW  CAK     0.00   0.0  0
 P09  CONST_11  CAN   CAX  CAO  CAL     0.00   0.0  0
 P09  CONST_12  CAN   CAK  CAW  CAL     0.00   0.0  0
 P09  CONST_13  CAV   CAU  CAJ  CAM     0.00   0.0  0
 P09  CONST_14  CAV   CAP  CAY  CAM     0.00   0.0  0
 P09  CONST_15  CAY   CAM  CAJ  CAU     0.00   0.0  0
 P09  CONST_16  CAY   CAP  CAV  CAU     0.00   0.0  0
 P09  CONST_17  CAX   CAN  CAK  CAW     0.00   0.0  0
 P09  CONST_18  CAX   CAO  CAL  CAW     0.00   0.0  0
 P09  CONST_19  CAM   CAJ  CAU  CAA   180.00   0.0  0
 P09  CONST_20  CAP   CAV  CAU  CAA   180.00   0.0  0
 P09  CONST_21  CAY   CAP  CAV  CAB   180.00   0.0  0
 P09  CONST_22  CAJ   CAU  CAV  CAB   180.00   0.0  0
 P09  CONST_23  CAS   CAZ  CAH  CAF   180.00   0.0  0
 P09  CONST_24  CAT   CBA  CAI  CAG   180.00   0.0  0
 P09  CONST_25  CAT   CBA  CAZ  CAH   180.00   0.0  0
 P09  CONST_26  CAS   CAZ  CBA  CAI   180.00   0.0  0
 P09  CONST_27  OAR   CAY  CAM  CAJ   180.00   0.0  0
 P09  CONST_28  OAR   CAX  CAN  CAK   180.00   0.0  0
 P09  CONST_29  OAR   CAX  CAO  CAL   180.00   0.0  0
 P09  CONST_30  NAQ   CAW  CAK  CAN   180.00   0.0  0
 P09  CONST_31  NAQ   CAW  CAL  CAO   180.00   0.0  0
 P09  CONST_32  CAV   CAP  CAY  OAR   180.00   0.0  0
 P09  CONST_33  HAI   CAI  CAG  CAF   180.00   0.0  0
 P09  CONST_34  HAH   CAH  CAF  CAG   180.00   0.0  0
 P09  CONST_35  HAG   CAG  CAF  CAH   180.00   0.0  0
 P09  CONST_36  HAF   CAF  CAG  CAI   180.00   0.0  0
 P09  CONST_37  HAL   CAL  CAW  CAK   180.00   0.0  0
 P09  CONST_38  HAK   CAK  CAW  CAL   180.00   0.0  0
 P09  CONST_39  HAP   CAP  CAY  CAM   180.00   0.0  0
 P09  CONST_40  HAO   CAO  CAX  CAN   180.00   0.0  0
 P09  CONST_41  HAN   CAN  CAX  CAO   180.00   0.0  0
 P09  CONST_42  HAM   CAM  CAY  CAP   180.00   0.0  0
 P09  CONST_43  HAJ   CAJ  CAU  CAV   180.00   0.0  0
 P09  CONST_44  CBA   CAT  NAQ  CAW   180.00   0.0  0
 P09  CONST_45  CAT   NAQ  CAW  CAK     0.00   0.0  0
 P09  CONST_46  CAT   NAQ  CAW  CAL   180.00   0.0  0
 P09  CONST_47  HNAQ  NAQ  CAW  CAK   180.00   0.0  0
 P09  CONST_48  CAW   NAQ  CAT  OAD     0.00   0.0  0
 P09  CONST_49  HOAC  OAC  CAS  CAZ   180.00   0.0  0
 P09  Var_01    CAH   CAZ  CAS  OAC    11.15  30.0  2
 P09  Var_02    CAI   CBA  CAT  OAD   -92.84  30.0  2
 P09  Var_03    HAA   CAA  CAU  CAJ   123.28  30.0  2
 P09  Var_04    HAB   CAB  CAV  CAP  -121.24  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
 P09  plan-1  CAF   0.020
 P09  plan-1  CAG   0.020
 P09  plan-1  CAH   0.020
 P09  plan-1  CAI   0.020
 P09  plan-1  CAT   0.020
 P09  plan-1  CAZ   0.020
 P09  plan-1  CBA   0.020
 P09  plan-1  HAF   0.020
 P09  plan-1  HAG   0.020
 P09  plan-1  HAH   0.020
 P09  plan-1  HAI   0.020
 P09  plan-1  CAS   0.020
 P09  plan-2  CAA   0.020
 P09  plan-2  CAB   0.020
 P09  plan-2  CAJ   0.020
 P09  plan-2  CAM   0.020
 P09  plan-2  CAP   0.020
 P09  plan-2  OAR   0.020
 P09  plan-2  CAU   0.020
 P09  plan-2  CAV   0.020
 P09  plan-2  CAY   0.020
 P09  plan-2  HAJ   0.020
 P09  plan-2  HAM   0.020
 P09  plan-2  HAP   0.020
 P09  plan-3  CAK   0.020
 P09  plan-3  CAL   0.020
 P09  plan-3  CAN   0.020
 P09  plan-3  CAO   0.020
 P09  plan-3  OAR   0.020
 P09  plan-3  CAW   0.020
 P09  plan-3  CAX   0.020
 P09  plan-3  HAK   0.020
 P09  plan-3  HAL   0.020
 P09  plan-3  HAN   0.020
 P09  plan-3  HAO   0.020
 P09  plan-3  NAQ   0.020
 P09  plan-4  OAD   0.020
 P09  plan-4  CAT   0.020
 P09  plan-4  CAW   0.020
 P09  plan-4  CBA   0.020
 P09  plan-4  HNAQ  0.020
 P09  plan-4  NAQ   0.020
 P09  plan-5  OAC   0.020
 P09  plan-5  OAE   0.020
 P09  plan-5  CAZ   0.020
 P09  plan-5  HOAC  0.020
 P09  plan-5  CAS   0.020

