# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 17:03:51 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1Nc2cncc(c2)C(N)=O)C(=O)Nc3cccc(c3)C(F)(F)F
#
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
 IHZ  IHZ  5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3-carboxamide  ligand  47  30  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IHZ
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
 IHZ  FAE   F  F     0  -0.314  -6.7087  -0.5115  -1.5095
 IHZ  CBD   C  CT    0   1.055  -6.3955   0.4395  -0.6162
 IHZ  FAF   F  F     0  -0.302  -6.1921   1.5661  -1.3053
 IHZ  FAG   F  F     0  -0.311  -7.4877   0.6300   0.1349
 IHZ  CBB   C  CR6   0  -0.176  -5.2133   0.0442   0.2128
 IHZ  CAP   C  CR16  0  -0.408  -3.9748   0.6165  -0.0151
 IHZ  CAK   C  CR16  0  -0.289  -5.3731  -0.9328   1.1902
 IHZ  CAH   C  CR16  0  -0.232  -4.2706  -1.3137   1.9336
 IHZ  CAI   C  CR16  0  -0.307  -3.0202  -0.7489   1.7222
 IHZ  CAX   C  CR6   0   0.420  -2.8633   0.2256   0.7370
 IHZ  NAS   N  NH1   0  -0.769  -1.6597   0.8641   0.4347
 IHZ  CAV   C  C     0   0.538  -0.4324   0.6849   0.9889
 IHZ  OAD   O  O     0  -0.456  -0.1905  -0.1476   1.8450
 IHZ  CAZ   C  CR6   0  -0.050   0.6357   1.5828   0.4565
 IHZ  CAQ   C  CR16  0  -0.337   1.9491   1.1359   0.5504
 IHZ  CAL   C  CR16  0  -0.310   0.3795   2.8462  -0.0661
 IHZ  CAJ   C  CR16  0  -0.286   1.4373   3.6329  -0.4959
 IHZ  CAW   C  CR6   0   0.047   2.7515   3.1879  -0.4499
 IHZ  CAA   C  CH3   0  -0.750   3.8745   4.0493  -0.9402
 IHZ  CBC   C  CR6   0   0.333   3.0043   1.9088   0.0774
 IHZ  NAT   N  NH1   0  -0.806   4.3214   1.4664   0.1468
 IHZ  CAY   C  CR6   0   0.300   4.7701   0.1652   0.1353
 IHZ  CAO   C  CR16  0  -0.238   4.0698  -0.8931  -0.4375
 IHZ  CAM   C  CR16  0  -0.138   6.0303  -0.1268   0.6755
 IHZ  NAR   N  N     0  -0.383   6.5655  -1.3329   0.6758
 IHZ  CAN   C  CR16  0  -0.105   5.8731  -2.3426   0.1645
 IHZ  CBA   C  CR6   0  -0.120   4.6140  -2.1690  -0.4001
 IHZ  CAU   C  C     0   0.493   3.8332  -3.2855  -1.0209
 IHZ  OAC   O  O     0  -0.476   2.9953  -3.0576  -1.8814
 IHZ  NAB   N  NH2   0  -0.811   4.1141  -4.5180  -0.5773
 IHZ  HAP   H  HCR6  0   0.287  -3.8523   1.3779  -0.7755
 IHZ  HAK   H  HCR6  0   0.275  -6.3346  -1.3923   1.3759
 IHZ  HAH   H  HCR6  0   0.272  -4.3779  -2.0692   2.7000
 IHZ  HAI   H  HCR6  0   0.292  -2.1871  -1.0727   2.3226
 IHZ  HNAS  H  HNH1  0   0.428  -1.7145   1.5115  -0.3363
 IHZ  HAQ   H  HCR6  0   0.283   2.1465   0.1751   1.0066
 IHZ  HAL   H  HCR6  0   0.260  -0.6240   3.2483  -0.1182
 IHZ  HAJ   H  HCR6  0   0.261   1.2318   4.6205  -0.8894
 IHZ  HAA   H  HCH3  0   0.253   4.5427   4.3462  -0.1272
 IHZ  HAAA  H  HCH3  0   0.255   4.4845   3.5296  -1.6819
 IHZ  HAAB  H  HCH3  0   0.262   3.4962   4.9625  -1.3955
 IHZ  HNAT  H  HNH1  0   0.407   5.0216   2.1675   0.3314
 IHZ  HAO   H  HCR6  0   0.295   3.1111  -0.7351  -0.9125
 IHZ  HAM   H  HCR6  0   0.275   6.6218   0.6721   1.1140
 IHZ  HAN   H  HCR6  0   0.262   6.3565  -3.3127   0.1909
 IHZ  HNAB  H  HNH2  0   0.414   4.6931  -4.6829   0.2276
 IHZ  HNAA  H  HNH2  0   0.408   3.5930  -5.3045  -0.9306

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
 IHZ  FAE  CBD   single    1.342  0.020  1.342
 IHZ  CBD  FAF   single    1.336  0.020  1.336
 IHZ  CBD  FAG   single    1.339  0.020  1.339
 IHZ  CBD  CBB   single    1.497  0.020  1.497
 IHZ  CBB  CAP   aromatic  1.383  0.020  1.383
 IHZ  CBB  CAK   aromatic  1.391  0.020  1.391
 IHZ  CAP  CAX   aromatic  1.398  0.020  1.398
 IHZ  CAK  CAH   aromatic  1.383  0.020  1.383
 IHZ  CAH  CAI   aromatic  1.388  0.020  1.388
 IHZ  CAI  CAX   aromatic  1.395  0.020  1.395
 IHZ  CAX  NAS   single    1.396  0.020  1.396
 IHZ  NAS  CAV   single    1.359  0.020  1.359
 IHZ  CAV  OAD   double    1.218  0.020  1.218
 IHZ  CAV  CAZ   single    1.493  0.020  1.493
 IHZ  CAZ  CAQ   aromatic  1.391  0.020  1.391
 IHZ  CAZ  CAL   aromatic  1.391  0.020  1.391
 IHZ  CAQ  CBC   aromatic  1.391  0.020  1.391
 IHZ  CAL  CAJ   aromatic  1.387  0.020  1.387
 IHZ  CAJ  CAW   aromatic  1.388  0.020  1.388
 IHZ  CAW  CAA   single    1.498  0.020  1.498
 IHZ  CAW  CBC   aromatic  1.406  0.020  1.406
 IHZ  CBC  NAT   single    1.391  0.020  1.391
 IHZ  NAT  CAY   single    1.376  0.020  1.376
 IHZ  CAY  CAO   aromatic  1.392  0.020  1.392
 IHZ  CAY  CAM   aromatic  1.402  0.020  1.402
 IHZ  CAO  CBA   aromatic  1.388  0.020  1.388
 IHZ  CAM  NAR   aromatic  1.320  0.020  1.320
 IHZ  NAR  CAN   aromatic  1.327  0.020  1.327
 IHZ  CAN  CBA   aromatic  1.391  0.020  1.391
 IHZ  CBA  CAU   single    1.497  0.020  1.497
 IHZ  CAU  OAC   double    1.222  0.020  1.222
 IHZ  CAU  NAB   single    1.340  0.020  1.340
 IHZ  CAP  HAP   single    0.930  0.020  1.080
 IHZ  CAK  HAK   single    0.930  0.020  1.080
 IHZ  CAH  HAH   single    0.930  0.020  1.080
 IHZ  CAI  HAI   single    0.930  0.020  1.080
 IHZ  NAS  HNAS  single    0.860  0.020  1.020
 IHZ  CAQ  HAQ   single    0.930  0.020  1.080
 IHZ  CAL  HAL   single    0.930  0.020  1.080
 IHZ  CAJ  HAJ   single    0.930  0.020  1.080
 IHZ  CAA  HAA   single    0.970  0.020  1.090
 IHZ  CAA  HAAA  single    0.970  0.020  1.090
 IHZ  CAA  HAAB  single    0.970  0.020  1.090
 IHZ  NAT  HNAT  single    0.860  0.020  1.020
 IHZ  CAO  HAO   single    0.930  0.020  1.080
 IHZ  CAM  HAM   single    0.930  0.020  1.080
 IHZ  CAN  HAN   single    0.930  0.020  1.080
 IHZ  NAB  HNAB  single    0.860  0.020  1.020
 IHZ  NAB  HNAA  single    0.860  0.020  1.020

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
 IHZ  CBB   CBD  FAG   111.78  3.000
 IHZ  CBB   CBD  FAF   112.83  3.000
 IHZ  FAG   CBD  FAF   107.06  3.000
 IHZ  CBB   CBD  FAE   111.46  3.000
 IHZ  FAG   CBD  FAE   106.49  3.000
 IHZ  FAF   CBD  FAE   106.84  3.000
 IHZ  CAK   CBB  CAP   120.61  3.000
 IHZ  CAK   CBB  CBD   118.93  3.000
 IHZ  CAP   CBB  CBD   120.44  3.000
 IHZ  HAP   CAP  CAX   118.97  3.000
 IHZ  HAP   CAP  CBB   120.52  3.000
 IHZ  CAX   CAP  CBB   120.51  3.000
 IHZ  HAK   CAK  CAH   119.96  3.000
 IHZ  HAK   CAK  CBB   121.40  3.000
 IHZ  CAH   CAK  CBB   118.65  3.000
 IHZ  HAH   CAH  CAI   118.78  3.000
 IHZ  HAH   CAH  CAK   119.61  3.000
 IHZ  CAI   CAH  CAK   121.61  3.000
 IHZ  HAI   CAI  CAX   121.13  3.000
 IHZ  HAI   CAI  CAH   119.32  3.000
 IHZ  CAX   CAI  CAH   119.55  3.000
 IHZ  NAS   CAX  CAI   124.73  3.000
 IHZ  NAS   CAX  CAP   116.19  3.000
 IHZ  CAI   CAX  CAP   119.08  3.000
 IHZ  HNAS  NAS  CAV   116.47  3.000
 IHZ  HNAS  NAS  CAX   114.37  3.000
 IHZ  CAV   NAS  CAX   129.08  3.000
 IHZ  CAZ   CAV  OAD   121.29  3.000
 IHZ  CAZ   CAV  NAS   114.92  3.000
 IHZ  OAD   CAV  NAS   123.79  3.000
 IHZ  CAL   CAZ  CAQ   119.42  3.000
 IHZ  CAL   CAZ  CAV   123.25  3.000
 IHZ  CAQ   CAZ  CAV   117.27  3.000
 IHZ  HAQ   CAQ  CBC   119.91  3.000
 IHZ  HAQ   CAQ  CAZ   119.10  3.000
 IHZ  CBC   CAQ  CAZ   120.99  3.000
 IHZ  HAL   CAL  CAJ   118.79  3.000
 IHZ  HAL   CAL  CAZ   121.75  3.000
 IHZ  CAJ   CAL  CAZ   119.43  3.000
 IHZ  HAJ   CAJ  CAW   118.95  3.000
 IHZ  HAJ   CAJ  CAL   119.04  3.000
 IHZ  CAW   CAJ  CAL   122.01  3.000
 IHZ  CBC   CAW  CAA   120.73  3.000
 IHZ  CBC   CAW  CAJ   118.30  3.000
 IHZ  CAA   CAW  CAJ   120.97  3.000
 IHZ  HAAB  CAA  HAAA  108.02  3.000
 IHZ  HAAB  CAA  HAA   107.20  3.000
 IHZ  HAAA  CAA  HAA   107.03  3.000
 IHZ  HAAB  CAA  CAW   111.03  3.000
 IHZ  HAAA  CAA  CAW   111.56  3.000
 IHZ  HAA   CAA  CAW   111.77  3.000
 IHZ  NAT   CBC  CAW   118.56  3.000
 IHZ  NAT   CBC  CAQ   121.64  3.000
 IHZ  CAW   CBC  CAQ   119.77  3.000
 IHZ  HNAT  NAT  CAY   115.64  3.000
 IHZ  HNAT  NAT  CBC   116.46  3.000
 IHZ  CAY   NAT  CBC   127.51  3.000
 IHZ  CAM   CAY  CAO   116.90  3.000
 IHZ  CAM   CAY  NAT   119.12  3.000
 IHZ  CAO   CAY  NAT   123.92  3.000
 IHZ  HAO   CAO  CBA   119.59  3.000
 IHZ  HAO   CAO  CAY   121.03  3.000
 IHZ  CBA   CAO  CAY   119.38  3.000
 IHZ  HAM   CAM  NAR   116.82  3.000
 IHZ  HAM   CAM  CAY   119.46  3.000
 IHZ  NAR   CAM  CAY   123.71  3.000
 IHZ  CAN   NAR  CAM   118.94  3.000
 IHZ  HAN   CAN  CBA   121.68  3.000
 IHZ  HAN   CAN  NAR   116.03  3.000
 IHZ  CBA   CAN  NAR   122.27  3.000
 IHZ  CAU   CBA  CAN   123.19  3.000
 IHZ  CAU   CBA  CAO   118.04  3.000
 IHZ  CAN   CBA  CAO   118.73  3.000
 IHZ  NAB   CAU  OAC   123.25  3.000
 IHZ  NAB   CAU  CBA   116.07  3.000
 IHZ  OAC   CAU  CBA   120.68  3.000
 IHZ  HNAA  NAB  HNAB  116.79  3.000
 IHZ  HNAA  NAB  CAU   119.58  3.000
 IHZ  HNAB  NAB  CAU   122.47  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
 IHZ  CONST_01  CAI   CAX  CAP  CBB     0.00   0.0  0
 IHZ  CONST_02  CAI   CAH  CAK  CBB     0.00   0.0  0
 IHZ  CONST_03  CAH   CAK  CBB  CAP     0.00   0.0  0
 IHZ  CONST_04  CAH   CAI  CAX  CAP     0.00   0.0  0
 IHZ  CONST_05  CAX   CAP  CBB  CAK     0.00   0.0  0
 IHZ  CONST_06  CAX   CAI  CAH  CAK     0.00   0.0  0
 IHZ  CONST_07  CAW   CBC  CAQ  CAZ     0.00   0.0  0
 IHZ  CONST_08  CAW   CAJ  CAL  CAZ     0.00   0.0  0
 IHZ  CONST_09  CAJ   CAL  CAZ  CAQ     0.00   0.0  0
 IHZ  CONST_10  CAJ   CAW  CBC  CAQ     0.00   0.0  0
 IHZ  CONST_11  CBC   CAQ  CAZ  CAL     0.00   0.0  0
 IHZ  CONST_12  CBC   CAW  CAJ  CAL     0.00   0.0  0
 IHZ  CONST_13  CAN   CBA  CAO  CAY     0.00   0.0  0
 IHZ  CONST_14  CAN   NAR  CAM  CAY     0.00   0.0  0
 IHZ  CONST_15  NAR   CAM  CAY  CAO     0.00   0.0  0
 IHZ  CONST_16  NAR   CAN  CBA  CAO     0.00   0.0  0
 IHZ  CONST_17  CBA   CAO  CAY  CAM     0.00   0.0  0
 IHZ  CONST_18  CBA   CAN  NAR  CAM     0.00   0.0  0
 IHZ  CONST_19  CAX   CAP  CBB  CBD   180.00   0.0  0
 IHZ  CONST_20  CAH   CAK  CBB  CBD   180.00   0.0  0
 IHZ  CONST_21  NAS   CAX  CAP  CBB   180.00   0.0  0
 IHZ  CONST_22  NAS   CAX  CAI  CAH   180.00   0.0  0
 IHZ  CONST_23  CBC   CAQ  CAZ  CAV   180.00   0.0  0
 IHZ  CONST_24  CAJ   CAL  CAZ  CAV   180.00   0.0  0
 IHZ  CONST_25  NAT   CBC  CAQ  CAZ   180.00   0.0  0
 IHZ  CONST_26  CAA   CAW  CBC  CAQ   180.00   0.0  0
 IHZ  CONST_27  CAA   CAW  CAJ  CAL   180.00   0.0  0
 IHZ  CONST_28  NAT   CBC  CAW  CAJ   180.00   0.0  0
 IHZ  CONST_29  CBA   CAO  CAY  NAT   180.00   0.0  0
 IHZ  CONST_30  NAR   CAM  CAY  NAT   180.00   0.0  0
 IHZ  CONST_31  CAU   CBA  CAO  CAY   180.00   0.0  0
 IHZ  CONST_32  CAU   CBA  CAN  NAR   180.00   0.0  0
 IHZ  CONST_33  HAH   CAH  CAK  CBB   180.00   0.0  0
 IHZ  CONST_34  HAK   CAK  CBB  CAP   180.00   0.0  0
 IHZ  CONST_35  HAI   CAI  CAX  CAP   180.00   0.0  0
 IHZ  CONST_36  HAP   CAP  CBB  CAK   180.00   0.0  0
 IHZ  CONST_37  HAJ   CAJ  CAL  CAZ   180.00   0.0  0
 IHZ  CONST_38  HAL   CAL  CAZ  CAQ   180.00   0.0  0
 IHZ  CONST_39  HAQ   CAQ  CAZ  CAL   180.00   0.0  0
 IHZ  CONST_40  HAM   CAM  CAY  CAO   180.00   0.0  0
 IHZ  CONST_41  HAN   CAN  CBA  CAO   180.00   0.0  0
 IHZ  CONST_42  HAO   CAO  CAY  CAM   180.00   0.0  0
 IHZ  CONST_43  CAZ   CAV  NAS  CAX   180.00   0.0  0
 IHZ  CONST_44  CAV   NAS  CAX  CAP   180.00   0.0  0
 IHZ  CONST_45  CAV   NAS  CAX  CAI     0.00   0.0  0
 IHZ  CONST_46  HNAS  NAS  CAX  CAP     0.00   0.0  0
 IHZ  CONST_47  OAD   CAV  NAS  CAX     0.00   0.0  0
 IHZ  CONST_48  HNAB  NAB  CAU  CBA     0.00   0.0  0
 IHZ  CONST_49  HNAA  NAB  CAU  CBA   180.00   0.0  0
 IHZ  Var_01    CAY   NAT  CBC  CAQ    28.32  30.0  2
 IHZ  Var_02    CAO   CAY  NAT  CBC    25.37  30.0  2
 IHZ  Var_03    CAP   CBB  CBD  FAE   104.97  30.0  2
 IHZ  Var_04    CAQ   CAZ  CAV  NAS  -154.94  30.0  2
 IHZ  Var_05    OAC   CAU  CBA  CAO    22.95  30.0  2
 IHZ  Var_06    HAA   CAA  CAW  CAJ   114.11  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
 IHZ  plan-1  CBD   0.020
 IHZ  plan-1  CBB   0.020
 IHZ  plan-1  CAP   0.020
 IHZ  plan-1  CAK   0.020
 IHZ  plan-1  CAH   0.020
 IHZ  plan-1  CAI   0.020
 IHZ  plan-1  CAX   0.020
 IHZ  plan-1  NAS   0.020
 IHZ  plan-1  HAP   0.020
 IHZ  plan-1  HAK   0.020
 IHZ  plan-1  HAH   0.020
 IHZ  plan-1  HAI   0.020
 IHZ  plan-2  CAV   0.020
 IHZ  plan-2  CAZ   0.020
 IHZ  plan-2  CAQ   0.020
 IHZ  plan-2  CAL   0.020
 IHZ  plan-2  CAJ   0.020
 IHZ  plan-2  CAW   0.020
 IHZ  plan-2  CAA   0.020
 IHZ  plan-2  CBC   0.020
 IHZ  plan-2  NAT   0.020
 IHZ  plan-2  HAQ   0.020
 IHZ  plan-2  HAL   0.020
 IHZ  plan-2  HAJ   0.020
 IHZ  plan-3  NAT   0.020
 IHZ  plan-3  CAY   0.020
 IHZ  plan-3  CAO   0.020
 IHZ  plan-3  CAM   0.020
 IHZ  plan-3  NAR   0.020
 IHZ  plan-3  CAN   0.020
 IHZ  plan-3  CBA   0.020
 IHZ  plan-3  CAU   0.020
 IHZ  plan-3  HAO   0.020
 IHZ  plan-3  HAM   0.020
 IHZ  plan-3  HAN   0.020
 IHZ  plan-4  CAX   0.020
 IHZ  plan-4  NAS   0.020
 IHZ  plan-4  CAV   0.020
 IHZ  plan-4  OAD   0.020
 IHZ  plan-4  CAZ   0.020
 IHZ  plan-4  HNAS  0.020
 IHZ  plan-5  CBA   0.020
 IHZ  plan-5  CAU   0.020
 IHZ  plan-5  OAC   0.020
 IHZ  plan-5  NAB   0.020
 IHZ  plan-5  HNAB  0.020
 IHZ  plan-5  HNAA  0.020

