# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 00:20:15 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: N-[(1S)-1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)c1ccccc1C(F)(F)F)c2nnc(SCCOc3ccc(F)cc3)n2C
#
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
 ZVS  ZVS  N-[(1S)-1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide  ligand  52  32  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZVS
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
 ZVS  FAE   F  F     0  -0.303  -8.0608   0.6158  -1.7691
 ZVS  CBF   C  CT    0   1.067  -7.1146   0.1760  -0.9318
 ZVS  FAF   F  F     0  -0.308  -7.7307  -0.5942  -0.0300
 ZVS  FAG   F  F     0  -0.312  -6.3073  -0.6155  -1.6496
 ZVS  CBA   C  CR6   0  -0.218  -6.3638   1.3118  -0.2970
 ZVS  CAK   C  CR16  0  -0.265  -6.9330   2.5778  -0.2882
 ZVS  CAI   C  CR16  0  -0.216  -6.2571   3.6500   0.2762
 ZVS  CAH   C  CR16  0  -0.210  -5.0000   3.4648   0.8234
 ZVS  CAJ   C  CR16  0  -0.247  -4.4224   2.2039   0.8082
 ZVS  CAZ   C  CR6   0  -0.020  -5.0967   1.1194   0.2608
 ZVS  CAW   C  C     0   0.496  -4.4501  -0.2315   0.3566
 ZVS  OAC   O  O     0  -0.461  -4.9742  -1.1593   0.9463
 ZVS  NAT   N  NH1   0  -0.624  -3.2373  -0.2957  -0.2152
 ZVS  CBD   C  CH1   0  -0.177  -2.4243  -1.4888  -0.1874
 ZVS  CAA   C  CH3   0  -0.620  -2.7846  -2.4529  -1.3193
 ZVS  CBC   C  CR5   0   0.473  -0.9938  -1.0636  -0.2714
 ZVS  NBE   N  NR5   0  -0.492   0.0669  -1.8541   0.0352
 ZVS  CAB   C  CH3   0  -0.521   0.0758  -3.2091   0.5379
 ZVS  NAS   N  N     0  -0.338  -0.5797   0.0923  -0.6924
 ZVS  NAR   N  N     0  -0.322   0.7795   0.0868  -0.6777
 ZVS  CBB   C  CR5   0   0.291   1.1484  -1.0820  -0.2418
 ZVS  SAV   S  S2    0   0.063   2.7645  -1.6728  -0.0058
 ZVS  CAQ   C  CH2   0  -0.560   3.6904  -0.1494  -0.3515
 ZVS  CAP   C  CH2   0  -0.154   5.1472  -0.4240  -0.0283
 ZVS  OAU   O  O2    0  -0.468   5.8532   0.7536  -0.3379
 ZVS  CAY   C  CR6   0   0.389   7.1943   0.7676  -0.1698
 ZVS  CAN   C  CR16  0  -0.300   7.8501   1.9339  -0.5622
 ZVS  CAO   C  CR16  0  -0.341   7.9325  -0.2850   0.3598
 ZVS  CAM   C  CR16  0  -0.377   9.3117  -0.1706   0.4949
 ZVS  CAX   C  CR6   0   0.522   9.9382   0.9905   0.1012
 ZVS  FAD   F  F     0  -0.310  11.2681   1.1018   0.2320
 ZVS  CAL   C  CR16  0  -0.372   9.2205   2.0485  -0.4278
 ZVS  HAK   H  HCR6  0   0.258  -7.9057   2.7508  -0.7259
 ZVS  HAI   H  HCR6  0   0.253  -6.7150   4.6290   0.2767
 ZVS  HAH   H  HCR6  0   0.253  -4.4661   4.2966   1.2615
 ZVS  HAJ   H  HCR6  0   0.256  -3.4433   2.0609   1.2470
 ZVS  HAT   H  HNH1  0   0.400  -2.8916   0.4894  -0.7458
 ZVS  HBD   H  HCH1  0   0.271  -2.5983  -1.9843   0.7716
 ZVS  HAA1  H  HCH3  0   0.229  -2.1575  -3.3445  -1.3023
 ZVS  HAA2  H  HCH3  0   0.252  -3.8196  -2.7750  -1.2221
 ZVS  HAA3  H  HCH3  0   0.231  -2.6586  -1.9707  -2.2880
 ZVS  HAB1  H  HCH3  0   0.264   0.3266  -3.9166  -0.2502
 ZVS  HAB2  H  HCH3  0   0.272   0.7978  -3.3032   1.3461
 ZVS  HAB3  H  HCH3  0   0.264  -0.9017  -3.4606   0.9378
 ZVS  HAQ1  H  HCH2  0   0.289   3.5686   0.1172  -1.4001
 ZVS  HAQ2  H  HCH2  0   0.288   3.3003   0.6557   0.2695
 ZVS  HAP1  H  HCH2  0   0.225   5.2543  -0.6821   1.0316
 ZVS  HAP2  H  HCH2  0   0.225   5.5176  -1.2693  -0.6207
 ZVS  HAN   H  HCR6  0   0.247   7.2762   2.7523  -0.9763
 ZVS  HAO   H  HCR6  0   0.256   7.4605  -1.2034   0.6798
 ZVS  HAL   H  HCR6  0   0.251   9.7281   2.9527  -0.7352
 ZVS  HAM   H  HCR6  0   0.253   9.8871  -0.9885   0.9074

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
 ZVS  FAE  CBF   single    1.338  0.020  1.338
 ZVS  CBF  FAF   single    1.336  0.020  1.336
 ZVS  CBF  FAG   single    1.339  0.020  1.339
 ZVS  CBF  CBA   single    1.502  0.020  1.502
 ZVS  CBA  CAK   aromatic  1.388  0.020  1.388
 ZVS  CBA  CAZ   aromatic  1.398  0.020  1.398
 ZVS  CAK  CAI   aromatic  1.387  0.020  1.387
 ZVS  CAI  CAH   aromatic  1.383  0.020  1.383
 ZVS  CAH  CAJ   aromatic  1.387  0.020  1.387
 ZVS  CAJ  CAZ   aromatic  1.389  0.020  1.389
 ZVS  CAZ  CAW   single    1.501  0.020  1.501
 ZVS  CAW  OAC   double    1.218  0.020  1.218
 ZVS  CAW  NAT   single    1.342  0.020  1.342
 ZVS  NAT  CBD   single    1.444  0.020  1.444
 ZVS  CBD  CAA   single    1.530  0.020  1.530
 ZVS  CBD  CBC   single    1.495  0.020  1.495
 ZVS  CBC  NBE   aromatic  1.358  0.020  1.358
 ZVS  CBC  NAS   aromatic  1.298  0.020  1.298
 ZVS  NBE  CAB   single    1.445  0.020  1.445
 ZVS  NBE  CBB   aromatic  1.357  0.020  1.357
 ZVS  NAS  NAR   aromatic  1.359  0.020  1.359
 ZVS  NAR  CBB   aromatic  1.301  0.020  1.301
 ZVS  CBB  SAV   single    1.737  0.020  1.737
 ZVS  SAV  CAQ   single    1.816  0.020  1.816
 ZVS  CAQ  CAP   single    1.517  0.020  1.517
 ZVS  CAP  OAU   single    1.407  0.020  1.407
 ZVS  OAU  CAY   single    1.352  0.020  1.352
 ZVS  CAY  CAN   aromatic  1.394  0.020  1.394
 ZVS  CAY  CAO   aromatic  1.390  0.020  1.390
 ZVS  CAN  CAL   aromatic  1.382  0.020  1.382
 ZVS  CAO  CAM   aromatic  1.391  0.020  1.391
 ZVS  CAM  CAX   aromatic  1.377  0.020  1.377
 ZVS  CAX  FAD   single    1.341  0.020  1.341
 ZVS  CAX  CAL   aromatic  1.384  0.020  1.384
 ZVS  CAK  HAK   single    0.930  0.020  1.080
 ZVS  CAI  HAI   single    0.930  0.020  1.080
 ZVS  CAH  HAH   single    0.930  0.020  1.080
 ZVS  CAJ  HAJ   single    0.930  0.020  1.080
 ZVS  NAT  HAT   single    0.860  0.020  1.020
 ZVS  CBD  HBD   single    0.970  0.020  1.090
 ZVS  CAA  HAA1  single    0.970  0.020  1.090
 ZVS  CAA  HAA2  single    0.970  0.020  1.090
 ZVS  CAA  HAA3  single    0.970  0.020  1.090
 ZVS  CAB  HAB1  single    0.970  0.020  1.090
 ZVS  CAB  HAB2  single    0.970  0.020  1.090
 ZVS  CAB  HAB3  single    0.970  0.020  1.090
 ZVS  CAQ  HAQ1  single    0.970  0.020  1.090
 ZVS  CAQ  HAQ2  single    0.970  0.020  1.090
 ZVS  CAP  HAP1  single    0.970  0.020  1.090
 ZVS  CAP  HAP2  single    0.970  0.020  1.090
 ZVS  CAN  HAN   single    0.930  0.020  1.080
 ZVS  CAO  HAO   single    0.930  0.020  1.080
 ZVS  CAL  HAL   single    0.930  0.020  1.080
 ZVS  CAM  HAM   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
 ZVS  CBA   CBF  FAG   111.85  3.000
 ZVS  CBA   CBF  FAF   112.40  3.000
 ZVS  FAG   CBF  FAF   107.39  3.000
 ZVS  CBA   CBF  FAE   111.68  3.000
 ZVS  FAG   CBF  FAE   106.57  3.000
 ZVS  FAF   CBF  FAE   106.60  3.000
 ZVS  CAZ   CBA  CAK   119.65  3.000
 ZVS  CAZ   CBA  CBF   121.17  3.000
 ZVS  CAK   CBA  CBF   119.16  3.000
 ZVS  HAK   CAK  CAI   118.66  3.000
 ZVS  HAK   CAK  CBA   120.84  3.000
 ZVS  CAI   CAK  CBA   120.50  3.000
 ZVS  HAI   CAI  CAH   120.39  3.000
 ZVS  HAI   CAI  CAK   119.59  3.000
 ZVS  CAH   CAI  CAK   120.01  3.000
 ZVS  HAH   CAH  CAJ   119.88  3.000
 ZVS  HAH   CAH  CAI   120.40  3.000
 ZVS  CAJ   CAH  CAI   119.72  3.000
 ZVS  HAJ   CAJ  CAZ   119.71  3.000
 ZVS  HAJ   CAJ  CAH   119.49  3.000
 ZVS  CAZ   CAJ  CAH   120.78  3.000
 ZVS  CAW   CAZ  CAJ   117.92  3.000
 ZVS  CAW   CAZ  CBA   122.68  3.000
 ZVS  CAJ   CAZ  CBA   119.33  3.000
 ZVS  NAT   CAW  OAC   123.96  3.000
 ZVS  NAT   CAW  CAZ   113.89  3.000
 ZVS  OAC   CAW  CAZ   122.09  3.000
 ZVS  HAT   NAT  CBD   117.41  3.000
 ZVS  HAT   NAT  CAW   119.77  3.000
 ZVS  CBD   NAT  CAW   122.68  3.000
 ZVS  HBD   CBD  CBC   109.30  3.000
 ZVS  HBD   CBD  CAA   109.02  3.000
 ZVS  CBC   CBD  CAA   111.29  3.000
 ZVS  HBD   CBD  NAT   107.57  3.000
 ZVS  CBC   CBD  NAT   107.62  3.000
 ZVS  CAA   CBD  NAT   111.95  3.000
 ZVS  HAA3  CAA  HAA2  108.68  3.000
 ZVS  HAA3  CAA  HAA1  108.02  3.000
 ZVS  HAA2  CAA  HAA1  107.67  3.000
 ZVS  HAA3  CAA  CBD   110.59  3.000
 ZVS  HAA2  CAA  CBD   110.15  3.000
 ZVS  HAA1  CAA  CBD   111.62  3.000
 ZVS  NAS   CBC  NBE   110.02  3.000
 ZVS  NAS   CBC  CBD   125.23  3.000
 ZVS  NBE   CBC  CBD   124.70  3.000
 ZVS  CBB   NBE  CAB   126.82  3.000
 ZVS  CBB   NBE  CBC   104.19  3.000
 ZVS  CAB   NBE  CBC   128.98  3.000
 ZVS  HAB3  CAB  HAB2  107.69  3.000
 ZVS  HAB3  CAB  HAB1  108.88  3.000
 ZVS  HAB2  CAB  HAB1  109.20  3.000
 ZVS  HAB3  CAB  NBE   109.86  3.000
 ZVS  HAB2  CAB  NBE   110.10  3.000
 ZVS  HAB1  CAB  NBE   111.04  3.000
 ZVS  NAR   NAS  CBC   108.17  3.000
 ZVS  CBB   NAR  NAS   106.91  3.000
 ZVS  SAV   CBB  NAR   127.96  3.000
 ZVS  SAV   CBB  NBE   121.34  3.000
 ZVS  NAR   CBB  NBE   110.70  3.000
 ZVS  CAQ   SAV  CBB    99.39  3.000
 ZVS  HAQ2  CAQ  HAQ1  109.16  3.000
 ZVS  HAQ2  CAQ  CAP   110.87  3.000
 ZVS  HAQ1  CAQ  CAP   110.91  3.000
 ZVS  HAQ2  CAQ  SAV   109.21  3.000
 ZVS  HAQ1  CAQ  SAV   109.38  3.000
 ZVS  CAP   CAQ  SAV   107.29  3.000
 ZVS  HAP2  CAP  HAP1  107.93  3.000
 ZVS  HAP2  CAP  OAU   110.90  3.000
 ZVS  HAP1  CAP  OAU   111.15  3.000
 ZVS  HAP2  CAP  CAQ   110.41  3.000
 ZVS  HAP1  CAP  CAQ   110.02  3.000
 ZVS  OAU   CAP  CAQ   106.46  3.000
 ZVS  CAY   OAU  CAP   118.62  3.000
 ZVS  CAO   CAY  CAN   119.38  3.000
 ZVS  CAO   CAY  OAU   124.49  3.000
 ZVS  CAN   CAY  OAU   116.13  3.000
 ZVS  HAN   CAN  CAL   120.04  3.000
 ZVS  HAN   CAN  CAY   119.40  3.000
 ZVS  CAL   CAN  CAY   120.56  3.000
 ZVS  HAO   CAO  CAM   118.30  3.000
 ZVS  HAO   CAO  CAY   121.60  3.000
 ZVS  CAM   CAO  CAY   120.09  3.000
 ZVS  HAM   CAM  CAX   120.31  3.000
 ZVS  HAM   CAM  CAO   120.17  3.000
 ZVS  CAX   CAM  CAO   119.53  3.000
 ZVS  CAL   CAX  FAD   119.23  3.000
 ZVS  CAL   CAX  CAM   121.21  3.000
 ZVS  FAD   CAX  CAM   119.56  3.000
 ZVS  HAL   CAL  CAX   120.30  3.000
 ZVS  HAL   CAL  CAN   120.47  3.000
 ZVS  CAX   CAL  CAN   119.23  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
 ZVS  CONST_01  CAH   CAI  CAK  CBA    0.00   0.0  0
 ZVS  CONST_02  CAH   CAJ  CAZ  CBA    0.00   0.0  0
 ZVS  CONST_03  CAJ   CAZ  CBA  CAK    0.00   0.0  0
 ZVS  CONST_04  CAJ   CAH  CAI  CAK    0.00   0.0  0
 ZVS  CONST_05  CAZ   CBA  CAK  CAI    0.00   0.0  0
 ZVS  CONST_06  CAZ   CAJ  CAH  CAI    0.00   0.0  0
 ZVS  CONST_07  NAR   CBB  NBE  CBC    0.00   0.0  0
 ZVS  CONST_08  CBB   NAR  NAS  CBC    0.00   0.0  0
 ZVS  CONST_09  NAR   NAS  CBC  NBE    0.00   0.0  0
 ZVS  CONST_10  NAS   NAR  CBB  NBE    0.00   0.0  0
 ZVS  CONST_11  CBB   NBE  CBC  NAS    0.00   0.0  0
 ZVS  CONST_12  CAX   CAL  CAN  CAY    0.00   0.0  0
 ZVS  CONST_13  CAX   CAM  CAO  CAY    0.00   0.0  0
 ZVS  CONST_14  CAM   CAO  CAY  CAN    0.00   0.0  0
 ZVS  CONST_15  CAM   CAX  CAL  CAN    0.00   0.0  0
 ZVS  CONST_16  CAL   CAN  CAY  CAO    0.00   0.0  0
 ZVS  CONST_17  CAL   CAX  CAM  CAO    0.00   0.0  0
 ZVS  CONST_18  CAI   CAK  CBA  CBF  180.00   0.0  0
 ZVS  CONST_19  CAJ   CAZ  CBA  CBF  180.00   0.0  0
 ZVS  CONST_20  CAW   CAZ  CBA  CAK  180.00   0.0  0
 ZVS  CONST_21  CAW   CAZ  CAJ  CAH  180.00   0.0  0
 ZVS  CONST_22  CBB   NBE  CBC  CBD  180.00   0.0  0
 ZVS  CONST_23  NAR   NAS  CBC  CBD  180.00   0.0  0
 ZVS  CONST_24  SAV   CBB  NBE  CBC  180.00   0.0  0
 ZVS  CONST_25  NAS   CBC  NBE  CAB  180.00   0.0  0
 ZVS  CONST_26  NAR   CBB  NBE  CAB  180.00   0.0  0
 ZVS  CONST_27  SAV   CBB  NAR  NAS  180.00   0.0  0
 ZVS  CONST_28  CAL   CAN  CAY  OAU  180.00   0.0  0
 ZVS  CONST_29  CAM   CAO  CAY  OAU  180.00   0.0  0
 ZVS  CONST_30  FAD   CAX  CAL  CAN  180.00   0.0  0
 ZVS  CONST_31  FAD   CAX  CAM  CAO  180.00   0.0  0
 ZVS  CONST_32  HAI   CAI  CAK  CBA  180.00   0.0  0
 ZVS  CONST_33  HAJ   CAJ  CAZ  CBA  180.00   0.0  0
 ZVS  CONST_34  HAH   CAH  CAI  CAK  180.00   0.0  0
 ZVS  CONST_35  HAK   CAK  CAI  CAH  180.00   0.0  0
 ZVS  CONST_36  HAL   CAL  CAN  CAY  180.00   0.0  0
 ZVS  CONST_37  HAM   CAM  CAO  CAY  180.00   0.0  0
 ZVS  CONST_38  HAO   CAO  CAY  CAN  180.00   0.0  0
 ZVS  CONST_39  HAN   CAN  CAY  CAO  180.00   0.0  0
 ZVS  CONST_40  CBD   NAT  CAW  CAZ  180.00   0.0  0
 ZVS  CONST_41  HAT   NAT  CAW  CAZ    0.00   0.0  0
 ZVS  CONST_42  CBD   NAT  CAW  OAC    0.00   0.0  0
 ZVS  Var_01    CAK   CBA  CBF  FAE   19.30  30.0  2
 ZVS  Var_02    OAC   CAW  CAZ  CBA  -57.90  30.0  2
 ZVS  Var_03    CAN   CAY  OAU  CAP  176.55  30.0  2
 ZVS  Var_04    HAB1  CAB  NBE  CBC  103.48  30.0  2
 ZVS  Var_05    CAP   CAQ  SAV  CBB  173.21  30.0  3
 ZVS  Var_06    HAP1  CAP  OAU  CAY   61.75  30.0  1
 ZVS  Var_07    OAU   CAP  CAQ  SAV  178.37  30.0  3

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
 ZVS  chir_01  CBD  NAT  CAA  CBC  negativ

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
 ZVS  plan-1  CBD  0.020
 ZVS  plan-1  CBC  0.020
 ZVS  plan-1  NBE  0.020
 ZVS  plan-1  CAB  0.020
 ZVS  plan-1  NAS  0.020
 ZVS  plan-1  NAR  0.020
 ZVS  plan-1  CBB  0.020
 ZVS  plan-1  SAV  0.020
 ZVS  plan-2  CBF  0.020
 ZVS  plan-2  CBA  0.020
 ZVS  plan-2  CAK  0.020
 ZVS  plan-2  CAI  0.020
 ZVS  plan-2  CAH  0.020
 ZVS  plan-2  CAJ  0.020
 ZVS  plan-2  CAZ  0.020
 ZVS  plan-2  CAW  0.020
 ZVS  plan-2  HAK  0.020
 ZVS  plan-2  HAI  0.020
 ZVS  plan-2  HAH  0.020
 ZVS  plan-2  HAJ  0.020
 ZVS  plan-3  OAU  0.020
 ZVS  plan-3  CAY  0.020
 ZVS  plan-3  CAN  0.020
 ZVS  plan-3  CAO  0.020
 ZVS  plan-3  CAM  0.020
 ZVS  plan-3  CAX  0.020
 ZVS  plan-3  FAD  0.020
 ZVS  plan-3  CAL  0.020
 ZVS  plan-3  HAN  0.020
 ZVS  plan-3  HAO  0.020
 ZVS  plan-3  HAL  0.020
 ZVS  plan-3  HAM  0.020
 ZVS  plan-4  CAZ  0.020
 ZVS  plan-4  CAW  0.020
 ZVS  plan-4  OAC  0.020
 ZVS  plan-4  NAT  0.020
 ZVS  plan-4  CBD  0.020
 ZVS  plan-4  HAT  0.020

