# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 17:27:05 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-[(1S)-1-{5-[(4-fluorobenzyl)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(SCc3ccc(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
 ZVU  ZVU  N-[(1S)-1-{5-[(4-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl]-2-(trifluoromethyl)benzamide  ligand  48  30  .  2021-08-25  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZVU
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
 ZVU  FAE   F  F     0  -0.303  -7.2695  -0.3007  -1.6835
 ZVU  CBD   C  CT    0   1.066  -6.2726  -0.4401  -0.8028
 ZVU  FAF   F  F     0  -0.312  -6.7738  -1.1190   0.2359
 ZVU  FAG   F  F     0  -0.313  -5.3563  -1.2250  -1.3854
 ZVU  CAY   C  CR6   0  -0.223  -5.6986   0.8852  -0.3920
 ZVU  CAK   C  CR16  0  -0.281  -6.4595   2.0336  -0.5674
 ZVU  CAI   C  CR16  0  -0.239  -5.9533   3.2740  -0.2055
 ZVU  CAH   C  CR16  0  -0.233  -4.6764   3.3738   0.3198
 ZVU  CAJ   C  CR16  0  -0.261  -3.9089   2.2300   0.4880
 ZVU  CAX   C  CR6   0  -0.022  -4.4124   0.9806   0.1463
 ZVU  CAU   C  C     0   0.490  -3.5664  -0.2247   0.4400
 ZVU  OAC   O  O     0  -0.474  -3.9356  -1.0965   1.2090
 ZVU  NAS   N  NH1   0  -0.623  -2.3748  -0.2168  -0.1732
 ZVU  CBB   C  CH1   0  -0.187  -1.4059  -1.2773  -0.0157
 ZVU  CAA   C  CH3   0  -0.647  -1.6598  -2.4256  -0.9955
 ZVU  CBA   C  CR5   0   0.467  -0.0458  -0.6885  -0.2122
 ZVU  NBC   N  NR5   0  -0.489   1.1136  -1.2949   0.1518
 ZVU  CAB   C  CH3   0  -0.550   1.2977  -2.5645   0.8220
 ZVU  NAR   N  N     0  -0.339   0.2084   0.4430  -0.7965
 ZVU  NAQ   N  N     0  -0.330   1.5578   0.6040  -0.8366
 ZVU  CAZ   C  CR5   0   0.280   2.0835  -0.4429  -0.2682
 ZVU  SAT   S  S2    0   0.069   3.7737  -0.7788  -0.0305
 ZVU  CAP   C  CH2   0  -0.620   4.4925   0.7995  -0.6051
 ZVU  CAW   C  CR6   0   0.079   5.9757   0.6960  -0.4229
 ZVU  CAN   C  CR16  0  -0.262   6.7745   0.1595  -1.4289
 ZVU  CAO   C  CR16  0  -0.263   6.5749   1.1069   0.7644
 ZVU  CAM   C  CR16  0  -0.396   7.9457   0.9996   0.9467
 ZVU  CAV   C  CR6   0   0.520   8.7067   0.4660  -0.0755
 ZVU  FAD   F  F     0  -0.314  10.0339   0.3574   0.0913
 ZVU  CAL   C  CR16  0  -0.396   8.1467   0.0424  -1.2655
 ZVU  HAK   H  HCR6  0   0.279  -7.4515   1.9789  -0.9935
 ZVU  HAI   H  HCR6  0   0.275  -6.5585   4.1592  -0.3451
 ZVU  HAH   H  HCR6  0   0.276  -4.2728   4.3378   0.5981
 ZVU  HAJ   H  HCR6  0   0.277  -2.9134   2.3101   0.9057
 ZVU  HAS   H  HNH1  0   0.415  -2.1734   0.5001  -0.8548
 ZVU  HBB   H  HCH1  0   0.286  -1.4870  -1.6555   1.0071
 ZVU  HAA1  H  HCH3  0   0.242  -1.6064  -2.0675  -2.0233
 ZVU  HAA2  H  HCH3  0   0.244  -0.9285  -3.2246  -0.8731
 ZVU  HAA3  H  HCH3  0   0.254  -2.6476  -2.8496  -0.8230
 ZVU  HAB1  H  HCH3  0   0.280   2.1448  -2.5004   1.5012
 ZVU  HAB2  H  HCH3  0   0.279   0.4150  -2.8008   1.4096
 ZVU  HAB3  H  HCH3  0   0.279   1.4713  -3.3626   0.1026
 ZVU  HAP1  H  HCH2  0   0.306   4.2242   0.9470  -1.6499
 ZVU  HAP2  H  HCH2  0   0.307   4.0663   1.6107  -0.0171
 ZVU  HAN   H  HCR6  0   0.271   6.3242  -0.1693  -2.3572
 ZVU  HAO   H  HCR6  0   0.270   5.9694   1.5244   1.5592
 ZVU  HAL   H  HCR6  0   0.283   8.7669  -0.3696  -2.0507
 ZVU  HAM   H  HCR6  0   0.283   8.4110   1.3281   1.8665

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
 ZVU  FAE  CBD   single    1.338  0.020  1.338
 ZVU  CBD  FAF   single    1.338  0.020  1.338
 ZVU  CBD  FAG   single    1.340  0.020  1.340
 ZVU  CBD  CAY   single    1.502  0.020  1.502
 ZVU  CAY  CAK   aromatic  1.389  0.020  1.389
 ZVU  CAY  CAX   aromatic  1.398  0.020  1.398
 ZVU  CAK  CAI   aromatic  1.388  0.020  1.388
 ZVU  CAI  CAH   aromatic  1.384  0.020  1.384
 ZVU  CAH  CAJ   aromatic  1.388  0.020  1.388
 ZVU  CAJ  CAX   aromatic  1.390  0.020  1.390
 ZVU  CAX  CAU   single    1.502  0.020  1.502
 ZVU  CAU  OAC   double    1.220  0.020  1.220
 ZVU  CAU  NAS   single    1.340  0.020  1.340
 ZVU  NAS  CBB   single    1.445  0.020  1.445
 ZVU  CBB  CAA   single    1.531  0.020  1.531
 ZVU  CBB  CBA   single    1.495  0.020  1.495
 ZVU  CBA  NBC   aromatic  1.358  0.020  1.358
 ZVU  CBA  NAR   aromatic  1.299  0.020  1.299
 ZVU  NBC  CAB   single    1.447  0.020  1.447
 ZVU  NBC  CAZ   aromatic  1.357  0.020  1.357
 ZVU  NAR  NAQ   aromatic  1.360  0.020  1.360
 ZVU  NAQ  CAZ   aromatic  1.302  0.020  1.302
 ZVU  CAZ  SAT   single    1.740  0.020  1.740
 ZVU  SAT  CAP   single    1.827  0.020  1.827
 ZVU  CAP  CAW   single    1.498  0.020  1.498
 ZVU  CAW  CAN   aromatic  1.392  0.020  1.392
 ZVU  CAW  CAO   aromatic  1.392  0.020  1.392
 ZVU  CAN  CAL   aromatic  1.387  0.020  1.387
 ZVU  CAO  CAM   aromatic  1.387  0.020  1.387
 ZVU  CAM  CAV   aromatic  1.382  0.020  1.382
 ZVU  CAV  FAD   single    1.342  0.020  1.342
 ZVU  CAV  CAL   aromatic  1.382  0.020  1.382
 ZVU  CAK  HAK   single    0.930  0.020  1.080
 ZVU  CAI  HAI   single    0.930  0.020  1.080
 ZVU  CAH  HAH   single    0.930  0.020  1.080
 ZVU  CAJ  HAJ   single    0.930  0.020  1.080
 ZVU  NAS  HAS   single    0.860  0.020  1.020
 ZVU  CBB  HBB   single    0.970  0.020  1.090
 ZVU  CAA  HAA1  single    0.970  0.020  1.090
 ZVU  CAA  HAA2  single    0.970  0.020  1.090
 ZVU  CAA  HAA3  single    0.970  0.020  1.090
 ZVU  CAB  HAB1  single    0.970  0.020  1.090
 ZVU  CAB  HAB2  single    0.970  0.020  1.090
 ZVU  CAB  HAB3  single    0.970  0.020  1.090
 ZVU  CAP  HAP1  single    0.970  0.020  1.090
 ZVU  CAP  HAP2  single    0.970  0.020  1.090
 ZVU  CAN  HAN   single    0.930  0.020  1.080
 ZVU  CAO  HAO   single    0.930  0.020  1.080
 ZVU  CAL  HAL   single    0.930  0.020  1.080
 ZVU  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
 ZVU  CAY   CBD  FAG   112.00  3.000
 ZVU  CAY   CBD  FAF   112.24  3.000
 ZVU  FAG   CBD  FAF   107.24  3.000
 ZVU  CAY   CBD  FAE   111.91  3.000
 ZVU  FAG   CBD  FAE   106.53  3.000
 ZVU  FAF   CBD  FAE   106.54  3.000
 ZVU  CAX   CAY  CAK   119.76  3.000
 ZVU  CAX   CAY  CBD   121.16  3.000
 ZVU  CAK   CAY  CBD   119.07  3.000
 ZVU  HAK   CAK  CAI   118.87  3.000
 ZVU  HAK   CAK  CAY   120.71  3.000
 ZVU  CAI   CAK  CAY   120.42  3.000
 ZVU  HAI   CAI  CAH   120.41  3.000
 ZVU  HAI   CAI  CAK   119.60  3.000
 ZVU  CAH   CAI  CAK   119.99  3.000
 ZVU  HAH   CAH  CAJ   119.82  3.000
 ZVU  HAH   CAH  CAI   120.40  3.000
 ZVU  CAJ   CAH  CAI   119.78  3.000
 ZVU  HAJ   CAJ  CAX   119.64  3.000
 ZVU  HAJ   CAJ  CAH   119.63  3.000
 ZVU  CAX   CAJ  CAH   120.73  3.000
 ZVU  CAU   CAX  CAJ   118.00  3.000
 ZVU  CAU   CAX  CAY   122.62  3.000
 ZVU  CAJ   CAX  CAY   119.31  3.000
 ZVU  NAS   CAU  OAC   124.18  3.000
 ZVU  NAS   CAU  CAX   114.00  3.000
 ZVU  OAC   CAU  CAX   121.77  3.000
 ZVU  HAS   NAS  CBB   117.45  3.000
 ZVU  HAS   NAS  CAU   119.38  3.000
 ZVU  CBB   NAS  CAU   122.82  3.000
 ZVU  HBB   CBB  CBA   109.06  3.000
 ZVU  HBB   CBB  CAA   109.08  3.000
 ZVU  CBA   CBB  CAA   111.23  3.000
 ZVU  HBB   CBB  NAS   107.82  3.000
 ZVU  CBA   CBB  NAS   107.86  3.000
 ZVU  CAA   CBB  NAS   111.69  3.000
 ZVU  HAA3  CAA  HAA2  107.79  3.000
 ZVU  HAA3  CAA  HAA1  108.77  3.000
 ZVU  HAA2  CAA  HAA1  108.29  3.000
 ZVU  HAA3  CAA  CBB   109.95  3.000
 ZVU  HAA2  CAA  CBB   111.52  3.000
 ZVU  HAA1  CAA  CBB   110.43  3.000
 ZVU  NAR   CBA  NBC   110.03  3.000
 ZVU  NAR   CBA  CBB   125.48  3.000
 ZVU  NBC   CBA  CBB   124.44  3.000
 ZVU  CAZ   NBC  CAB   127.08  3.000
 ZVU  CAZ   NBC  CBA   104.29  3.000
 ZVU  CAB   NBC  CBA   128.63  3.000
 ZVU  HAB3  CAB  HAB2  109.12  3.000
 ZVU  HAB3  CAB  HAB1  109.38  3.000
 ZVU  HAB2  CAB  HAB1  107.93  3.000
 ZVU  HAB3  CAB  NBC   110.94  3.000
 ZVU  HAB2  CAB  NBC   109.75  3.000
 ZVU  HAB1  CAB  NBC   109.66  3.000
 ZVU  NAQ   NAR  CBA   108.11  3.000
 ZVU  CAZ   NAQ  NAR   107.01  3.000
 ZVU  SAT   CAZ  NAQ   127.38  3.000
 ZVU  SAT   CAZ  NBC   122.05  3.000
 ZVU  NAQ   CAZ  NBC   110.56  3.000
 ZVU  CAP   SAT  CAZ    99.93  3.000
 ZVU  HAP2  CAP  HAP1  108.71  3.000
 ZVU  HAP2  CAP  CAW   111.92  3.000
 ZVU  HAP1  CAP  CAW   111.72  3.000
 ZVU  HAP2  CAP  SAT   108.65  3.000
 ZVU  HAP1  CAP  SAT   108.78  3.000
 ZVU  CAW   CAP  SAT   106.96  3.000
 ZVU  CAO   CAW  CAN   118.90  3.000
 ZVU  CAO   CAW  CAP   120.63  3.000
 ZVU  CAN   CAW  CAP   120.45  3.000
 ZVU  HAN   CAN  CAL   119.13  3.000
 ZVU  HAN   CAN  CAW   119.87  3.000
 ZVU  CAL   CAN  CAW   121.00  3.000
 ZVU  HAO   CAO  CAM   119.07  3.000
 ZVU  HAO   CAO  CAW   119.95  3.000
 ZVU  CAM   CAO  CAW   120.98  3.000
 ZVU  HAM   CAM  CAV   120.62  3.000
 ZVU  HAM   CAM  CAO   120.89  3.000
 ZVU  CAV   CAM  CAO   118.49  3.000
 ZVU  CAL   CAV  FAD   118.89  3.000
 ZVU  CAL   CAV  CAM   122.17  3.000
 ZVU  FAD   CAV  CAM   118.95  3.000
 ZVU  HAL   CAL  CAV   120.62  3.000
 ZVU  HAL   CAL  CAN   120.92  3.000
 ZVU  CAV   CAL  CAN   118.46  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
 ZVU  CONST_01  CAH   CAI  CAK  CAY     0.00   0.0  0
 ZVU  CONST_02  CAH   CAJ  CAX  CAY     0.00   0.0  0
 ZVU  CONST_03  CAJ   CAX  CAY  CAK     0.00   0.0  0
 ZVU  CONST_04  CAJ   CAH  CAI  CAK     0.00   0.0  0
 ZVU  CONST_05  CAX   CAY  CAK  CAI     0.00   0.0  0
 ZVU  CONST_06  CAX   CAJ  CAH  CAI     0.00   0.0  0
 ZVU  CONST_07  NAQ   CAZ  NBC  CBA     0.00   0.0  0
 ZVU  CONST_08  CAZ   NAQ  NAR  CBA     0.00   0.0  0
 ZVU  CONST_09  NAQ   NAR  CBA  NBC     0.00   0.0  0
 ZVU  CONST_10  NAR   NAQ  CAZ  NBC     0.00   0.0  0
 ZVU  CONST_11  CAZ   NBC  CBA  NAR     0.00   0.0  0
 ZVU  CONST_12  CAV   CAL  CAN  CAW     0.00   0.0  0
 ZVU  CONST_13  CAV   CAM  CAO  CAW     0.00   0.0  0
 ZVU  CONST_14  CAM   CAO  CAW  CAN     0.00   0.0  0
 ZVU  CONST_15  CAM   CAV  CAL  CAN     0.00   0.0  0
 ZVU  CONST_16  CAL   CAN  CAW  CAO     0.00   0.0  0
 ZVU  CONST_17  CAL   CAV  CAM  CAO     0.00   0.0  0
 ZVU  CONST_18  CAI   CAK  CAY  CBD   180.00   0.0  0
 ZVU  CONST_19  CAJ   CAX  CAY  CBD   180.00   0.0  0
 ZVU  CONST_20  CAU   CAX  CAY  CAK   180.00   0.0  0
 ZVU  CONST_21  CAU   CAX  CAJ  CAH   180.00   0.0  0
 ZVU  CONST_22  CAZ   NBC  CBA  CBB   180.00   0.0  0
 ZVU  CONST_23  NAQ   NAR  CBA  CBB   180.00   0.0  0
 ZVU  CONST_24  SAT   CAZ  NBC  CBA   180.00   0.0  0
 ZVU  CONST_25  NAR   CBA  NBC  CAB   180.00   0.0  0
 ZVU  CONST_26  NAQ   CAZ  NBC  CAB   180.00   0.0  0
 ZVU  CONST_27  SAT   CAZ  NAQ  NAR   180.00   0.0  0
 ZVU  CONST_28  CAL   CAN  CAW  CAP   180.00   0.0  0
 ZVU  CONST_29  CAM   CAO  CAW  CAP   180.00   0.0  0
 ZVU  CONST_30  FAD   CAV  CAL  CAN   180.00   0.0  0
 ZVU  CONST_31  FAD   CAV  CAM  CAO   180.00   0.0  0
 ZVU  CONST_32  HAI   CAI  CAK  CAY   180.00   0.0  0
 ZVU  CONST_33  HAJ   CAJ  CAX  CAY   180.00   0.0  0
 ZVU  CONST_34  HAH   CAH  CAI  CAK   180.00   0.0  0
 ZVU  CONST_35  HAK   CAK  CAI  CAH   180.00   0.0  0
 ZVU  CONST_36  HAL   CAL  CAN  CAW   180.00   0.0  0
 ZVU  CONST_37  HAM   CAM  CAO  CAW   180.00   0.0  0
 ZVU  CONST_38  HAO   CAO  CAW  CAN   180.00   0.0  0
 ZVU  CONST_39  HAN   CAN  CAW  CAO   180.00   0.0  0
 ZVU  CONST_40  CBB   NAS  CAU  CAX   180.00   0.0  0
 ZVU  CONST_41  HAS   NAS  CAU  CAX     0.00   0.0  0
 ZVU  CONST_42  CBB   NAS  CAU  OAC     0.00   0.0  0
 ZVU  Var_01    CAK   CAY  CBD  FAE    20.61  30.0  2
 ZVU  Var_02    OAC   CAU  CAX  CAY   -59.04  30.0  2
 ZVU  Var_03    CAW   CAP  SAT  CAZ   178.19  30.0  3
 ZVU  Var_04    CAN   CAW  CAP  SAT    88.08  30.0  2
 ZVU  Var_05    HAB1  CAB  NBC  CBA  -144.10  30.0  2

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
 ZVU  chir_01  CBB  NAS  CAA  CBA  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
 ZVU  plan-1  CBB  0.020
 ZVU  plan-1  CBA  0.020
 ZVU  plan-1  NBC  0.020
 ZVU  plan-1  CAB  0.020
 ZVU  plan-1  NAR  0.020
 ZVU  plan-1  NAQ  0.020
 ZVU  plan-1  CAZ  0.020
 ZVU  plan-1  SAT  0.020
 ZVU  plan-2  CBD  0.020
 ZVU  plan-2  CAY  0.020
 ZVU  plan-2  CAK  0.020
 ZVU  plan-2  CAI  0.020
 ZVU  plan-2  CAH  0.020
 ZVU  plan-2  CAJ  0.020
 ZVU  plan-2  CAX  0.020
 ZVU  plan-2  CAU  0.020
 ZVU  plan-2  HAK  0.020
 ZVU  plan-2  HAI  0.020
 ZVU  plan-2  HAH  0.020
 ZVU  plan-2  HAJ  0.020
 ZVU  plan-3  CAP  0.020
 ZVU  plan-3  CAW  0.020
 ZVU  plan-3  CAN  0.020
 ZVU  plan-3  CAO  0.020
 ZVU  plan-3  CAM  0.020
 ZVU  plan-3  CAV  0.020
 ZVU  plan-3  FAD  0.020
 ZVU  plan-3  CAL  0.020
 ZVU  plan-3  HAN  0.020
 ZVU  plan-3  HAO  0.020
 ZVU  plan-3  HAL  0.020
 ZVU  plan-3  HAM  0.020
 ZVU  plan-4  CAX  0.020
 ZVU  plan-4  CAU  0.020
 ZVU  plan-4  OAC  0.020
 ZVU  plan-4  NAS  0.020
 ZVU  plan-4  CBB  0.020
 ZVU  plan-4  HAS  0.020

