# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 10:39:11 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 2-chloro-N-[(1S)-1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)c1ccccc1Cl)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
 ZVT  ZVT  2-chloro-N-[(1S)-1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]benzamide  ligand  49  29  .  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_ZVT
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
 ZVT  CL    CL  CL    0  -0.117    6.9562   0.3372  -1.9905
 ZVT  CAX   C   CR6   0  -0.086    6.2269   1.5164  -0.9536
 ZVT  CAH   C   CR16  0  -0.200    6.8606   2.7377  -0.7882
 ZVT  CAF   C   CR16  0  -0.260    6.3024   3.6880   0.0550
 ZVT  CAG   C   CR16  0  -0.234    5.1270   3.4134   0.7384
 ZVT  CAI   C   CR16  0  -0.280    4.5103   2.1823   0.5767
 ZVT  CAY   C   CR6   0   0.019    5.0505   1.2207  -0.2735
 ZVT  CAU   C   C     0   0.514    4.3006  -0.0571  -0.4817
 ZVT  OAC   O   O     0  -0.461    3.9038  -0.4041  -1.5803
 ZVT  NAR   N   NH1   0  -0.613    4.0821  -0.7598   0.6427
 ZVT  CBB   C   CH1   0  -0.186    3.1474  -1.8568   0.6860
 ZVT  CAA   C   CH3   0  -0.671    3.3523  -2.6633   1.9645
 ZVT  CBA   C   CR5   0   0.459    1.7463  -1.3263   0.5927
 ZVT  NBC   N   NR5   0  -0.490    0.6669  -2.0757   0.2452
 ZVT  CAB   C   CH3   0  -0.554    0.6127  -3.4762  -0.1159
 ZVT  NAQ   N   N     0  -0.323    1.3757  -0.1098   0.8581
 ZVT  NAP   N   N     0  -0.334    0.0263  -0.0358   0.6956
 ZVT  CAZ   C   CR5   0   0.287   -0.3795  -1.2172   0.3317
 ZVT  SAT   S   S2    0   0.052   -2.0030  -1.7287  -0.0211
 ZVT  CAO   C   CH2   0  -0.576   -2.8700  -0.1499   0.2153
 ZVT  CAN   C   CH2   0  -0.174   -4.3217  -0.3710  -0.1675
 ZVT  OAS   O   O2    0  -0.474   -4.9839   0.8549   0.0622
 ZVT  CAW   C   CR6   0   0.379   -6.3159   0.9202  -0.1556
 ZVT  CAL   C   CR16  0  -0.327   -6.9323   2.1309   0.1635
 ZVT  CAM   C   CR16  0  -0.363   -7.0808  -0.1246  -0.6654
 ZVT  CAK   C   CR16  0  -0.396   -8.4499   0.0401  -0.8494
 ZVT  CAV   C   CR6   0   0.500   -9.0358   1.2431  -0.5234
 ZVT  FAD   F   F     0  -0.321  -10.3609   1.4013  -0.6985
 ZVT  CAJ   C   CR16  0  -0.393   -8.2934   2.2959  -0.0189
 ZVT  HAH   H   HCR6  0   0.286    7.7836   2.9459  -1.3116
 ZVT  HAF   H   HCR6  0   0.275    6.7938   4.6441   0.1753
 ZVT  HAG   H   HCR6  0   0.271    4.6899   4.1533   1.3947
 ZVT  HAI   H   HCR6  0   0.276    3.5838   1.9661   1.0955
 ZVT  HAR   H   HNH1  0   0.414    4.4019  -0.3839   1.5217
 ZVT  HBB   H   HCH1  0   0.287    3.3363  -2.5082  -0.1714
 ZVT  HAA1  H   HCH3  0   0.254    2.6462  -3.4907   2.0203
 ZVT  HAA2  H   HCH3  0   0.261    4.3588  -3.0792   1.9902
 ZVT  HAA3  H   HCH3  0   0.246    3.2074  -2.0399   2.8474
 ZVT  HAB1  H   HCH3  0   0.278    0.2546  -4.0777   0.7177
 ZVT  HAB2  H   HCH3  0   0.279   -0.0481  -3.6143  -0.9693
 ZVT  HAB3  H   HCH3  0   0.283    1.6025  -3.8193  -0.4017
 ZVT  HAO1  H   HCH2  0   0.297   -2.7836   0.1521   1.2583
 ZVT  HAO2  H   HCH2  0   0.298   -2.4115   0.6086  -0.4177
 ZVT  HAN1  H   HCH2  0   0.243   -4.3968  -0.6658  -1.2198
 ZVT  HAN2  H   HCH2  0   0.242   -4.7620  -1.1695   0.4406
 ZVT  HAL   H   HCR6  0   0.276   -6.3393   2.9455   0.5592
 ZVT  HAM   H   HCR6  0   0.290   -6.6394  -1.0754  -0.9308
 ZVT  HAJ   H   HCR6  0   0.283   -8.7689   3.2345   0.2339
 ZVT  HAK   H   HCR6  0   0.284   -9.0444  -0.7730  -1.2452

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
 ZVT  CL   CAX   single    1.731  0.020  1.731
 ZVT  CAX  CAH   aromatic  1.386  0.020  1.386
 ZVT  CAX  CAY   aromatic  1.391  0.020  1.391
 ZVT  CAH  CAF   aromatic  1.388  0.020  1.388
 ZVT  CAF  CAG   aromatic  1.387  0.020  1.387
 ZVT  CAG  CAI   aromatic  1.386  0.020  1.386
 ZVT  CAI  CAY   aromatic  1.393  0.020  1.393
 ZVT  CAY  CAU   single    1.496  0.020  1.496
 ZVT  CAU  OAC   double    1.219  0.020  1.219
 ZVT  CAU  NAR   single    1.344  0.020  1.344
 ZVT  NAR  CBB   single    1.442  0.020  1.442
 ZVT  CBB  CAA   single    1.525  0.020  1.525
 ZVT  CBB  CBA   single    1.501  0.020  1.501
 ZVT  CBA  NBC   aromatic  1.359  0.020  1.359
 ZVT  CBA  NAQ   aromatic  1.299  0.020  1.299
 ZVT  NBC  CAB   single    1.447  0.020  1.447
 ZVT  NBC  CAZ   aromatic  1.356  0.020  1.356
 ZVT  NAQ  NAP   aromatic  1.361  0.020  1.361
 ZVT  NAP  CAZ   aromatic  1.301  0.020  1.301
 ZVT  CAZ  SAT   single    1.738  0.020  1.738
 ZVT  SAT  CAO   single    1.817  0.020  1.817
 ZVT  CAO  CAN   single    1.518  0.020  1.518
 ZVT  CAN  OAS   single    1.412  0.020  1.412
 ZVT  OAS  CAW   single    1.351  0.020  1.351
 ZVT  CAW  CAL   aromatic  1.396  0.020  1.396
 ZVT  CAW  CAM   aromatic  1.392  0.020  1.392
 ZVT  CAL  CAJ   aromatic  1.383  0.020  1.383
 ZVT  CAM  CAK   aromatic  1.391  0.020  1.391
 ZVT  CAK  CAV   aromatic  1.377  0.020  1.377
 ZVT  CAV  FAD   single    1.346  0.020  1.346
 ZVT  CAV  CAJ   aromatic  1.384  0.020  1.384
 ZVT  CAH  HAH   single    0.930  0.020  1.080
 ZVT  CAF  HAF   single    0.930  0.020  1.080
 ZVT  CAG  HAG   single    0.930  0.020  1.080
 ZVT  CAI  HAI   single    0.930  0.020  1.080
 ZVT  NAR  HAR   single    0.860  0.020  1.020
 ZVT  CBB  HBB   single    0.970  0.020  1.090
 ZVT  CAA  HAA1  single    0.970  0.020  1.090
 ZVT  CAA  HAA2  single    0.970  0.020  1.090
 ZVT  CAA  HAA3  single    0.970  0.020  1.090
 ZVT  CAB  HAB1  single    0.970  0.020  1.090
 ZVT  CAB  HAB2  single    0.970  0.020  1.090
 ZVT  CAB  HAB3  single    0.970  0.020  1.090
 ZVT  CAO  HAO1  single    0.970  0.020  1.090
 ZVT  CAO  HAO2  single    0.970  0.020  1.090
 ZVT  CAN  HAN1  single    0.970  0.020  1.090
 ZVT  CAN  HAN2  single    0.970  0.020  1.090
 ZVT  CAL  HAL   single    0.930  0.020  1.080
 ZVT  CAM  HAM   single    0.930  0.020  1.080
 ZVT  CAJ  HAJ   single    0.930  0.020  1.080
 ZVT  CAK  HAK   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
 ZVT  CAY   CAX  CAH   121.06  3.000
 ZVT  CAY   CAX  CL    120.29  3.000
 ZVT  CAH   CAX  CL    118.63  3.000
 ZVT  HAH   CAH  CAF   120.37  3.000
 ZVT  HAH   CAH  CAX   120.15  3.000
 ZVT  CAF   CAH  CAX   119.48  3.000
 ZVT  HAF   CAF  CAG   120.34  3.000
 ZVT  HAF   CAF  CAH   119.35  3.000
 ZVT  CAG   CAF  CAH   120.31  3.000
 ZVT  HAG   CAG  CAI   119.91  3.000
 ZVT  HAG   CAG  CAF   120.41  3.000
 ZVT  CAI   CAG  CAF   119.69  3.000
 ZVT  HAI   CAI  CAY   119.09  3.000
 ZVT  HAI   CAI  CAG   120.11  3.000
 ZVT  CAY   CAI  CAG   120.79  3.000
 ZVT  CAU   CAY  CAI   118.70  3.000
 ZVT  CAU   CAY  CAX   122.52  3.000
 ZVT  CAI   CAY  CAX   118.67  3.000
 ZVT  NAR   CAU  OAC   123.54  3.000
 ZVT  NAR   CAU  CAY   114.31  3.000
 ZVT  OAC   CAU  CAY   122.13  3.000
 ZVT  HAR   NAR  CBB   117.59  3.000
 ZVT  HAR   NAR  CAU   118.88  3.000
 ZVT  CBB   NAR  CAU   121.90  3.000
 ZVT  HBB   CBB  CBA   108.85  3.000
 ZVT  HBB   CBB  CAA   108.61  3.000
 ZVT  CBA   CBB  CAA   111.37  3.000
 ZVT  HBB   CBB  NAR   108.53  3.000
 ZVT  CBA   CBB  NAR   109.53  3.000
 ZVT  CAA   CBB  NAR   109.90  3.000
 ZVT  HAA3  CAA  HAA2  108.78  3.000
 ZVT  HAA3  CAA  HAA1  107.86  3.000
 ZVT  HAA2  CAA  HAA1  107.93  3.000
 ZVT  HAA3  CAA  CBB   111.00  3.000
 ZVT  HAA2  CAA  CBB   110.23  3.000
 ZVT  HAA1  CAA  CBB   110.95  3.000
 ZVT  NAQ   CBA  NBC   110.00  3.000
 ZVT  NAQ   CBA  CBB   125.76  3.000
 ZVT  NBC   CBA  CBB   124.22  3.000
 ZVT  CAZ   NBC  CAB   126.84  3.000
 ZVT  CAZ   NBC  CBA   104.32  3.000
 ZVT  CAB   NBC  CBA   128.83  3.000
 ZVT  HAB3  CAB  HAB2  107.88  3.000
 ZVT  HAB3  CAB  HAB1  109.07  3.000
 ZVT  HAB2  CAB  HAB1  109.32  3.000
 ZVT  HAB3  CAB  NBC   109.71  3.000
 ZVT  HAB2  CAB  NBC   109.95  3.000
 ZVT  HAB1  CAB  NBC   110.86  3.000
 ZVT  NAP   NAQ  CBA   108.02  3.000
 ZVT  CAZ   NAP  NAQ   107.05  3.000
 ZVT  SAT   CAZ  NAP   127.96  3.000
 ZVT  SAT   CAZ  NBC   121.42  3.000
 ZVT  NAP   CAZ  NBC   110.61  3.000
 ZVT  CAO   SAT  CAZ    99.42  3.000
 ZVT  HAO2  CAO  HAO1  109.27  3.000
 ZVT  HAO2  CAO  CAN   110.95  3.000
 ZVT  HAO1  CAO  CAN   110.97  3.000
 ZVT  HAO2  CAO  SAT   109.19  3.000
 ZVT  HAO1  CAO  SAT   109.13  3.000
 ZVT  CAN   CAO  SAT   107.29  3.000
 ZVT  HAN2  CAN  HAN1  108.02  3.000
 ZVT  HAN2  CAN  OAS   110.73  3.000
 ZVT  HAN1  CAN  OAS   110.97  3.000
 ZVT  HAN2  CAN  CAO   110.51  3.000
 ZVT  HAN1  CAN  CAO   110.31  3.000
 ZVT  OAS   CAN  CAO   106.33  3.000
 ZVT  CAW   OAS  CAN   118.55  3.000
 ZVT  CAM   CAW  CAL   119.49  3.000
 ZVT  CAM   CAW  OAS   124.37  3.000
 ZVT  CAL   CAW  OAS   116.13  3.000
 ZVT  HAL   CAL  CAJ   119.84  3.000
 ZVT  HAL   CAL  CAW   119.63  3.000
 ZVT  CAJ   CAL  CAW   120.53  3.000
 ZVT  HAM   CAM  CAK   118.25  3.000
 ZVT  HAM   CAM  CAW   121.72  3.000
 ZVT  CAK   CAM  CAW   120.03  3.000
 ZVT  HAK   CAK  CAV   120.61  3.000
 ZVT  HAK   CAK  CAM   120.00  3.000
 ZVT  CAV   CAK  CAM   119.39  3.000
 ZVT  CAJ   CAV  FAD   119.10  3.000
 ZVT  CAJ   CAV  CAK   121.51  3.000
 ZVT  FAD   CAV  CAK   119.39  3.000
 ZVT  HAJ   CAJ  CAV   120.63  3.000
 ZVT  HAJ   CAJ  CAL   120.33  3.000
 ZVT  CAV   CAJ  CAL   119.04  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
 ZVT  CONST_01  CAG   CAF  CAH  CAX    0.00   0.0  0
 ZVT  CONST_02  CAG   CAI  CAY  CAX    0.00   0.0  0
 ZVT  CONST_03  CAI   CAY  CAX  CAH    0.00   0.0  0
 ZVT  CONST_04  CAI   CAG  CAF  CAH    0.00   0.0  0
 ZVT  CONST_05  CAY   CAX  CAH  CAF    0.00   0.0  0
 ZVT  CONST_06  CAY   CAI  CAG  CAF    0.00   0.0  0
 ZVT  CONST_07  NAP   CAZ  NBC  CBA    0.00   0.0  0
 ZVT  CONST_08  CAZ   NAP  NAQ  CBA    0.00   0.0  0
 ZVT  CONST_09  NAP   NAQ  CBA  NBC    0.00   0.0  0
 ZVT  CONST_10  NAQ   NAP  CAZ  NBC    0.00   0.0  0
 ZVT  CONST_11  CAZ   NBC  CBA  NAQ    0.00   0.0  0
 ZVT  CONST_12  CAV   CAJ  CAL  CAW    0.00   0.0  0
 ZVT  CONST_13  CAV   CAK  CAM  CAW    0.00   0.0  0
 ZVT  CONST_14  CAK   CAM  CAW  CAL    0.00   0.0  0
 ZVT  CONST_15  CAK   CAV  CAJ  CAL    0.00   0.0  0
 ZVT  CONST_16  CAJ   CAL  CAW  CAM    0.00   0.0  0
 ZVT  CONST_17  CAJ   CAV  CAK  CAM    0.00   0.0  0
 ZVT  CONST_18  CAF   CAH  CAX  CL   180.00   0.0  0
 ZVT  CONST_19  CAI   CAY  CAX  CL   180.00   0.0  0
 ZVT  CONST_20  CAU   CAY  CAX  CAH  180.00   0.0  0
 ZVT  CONST_21  CAU   CAY  CAI  CAG  180.00   0.0  0
 ZVT  CONST_22  CAZ   NBC  CBA  CBB  180.00   0.0  0
 ZVT  CONST_23  NAP   NAQ  CBA  CBB  180.00   0.0  0
 ZVT  CONST_24  SAT   CAZ  NBC  CBA  180.00   0.0  0
 ZVT  CONST_25  NAQ   CBA  NBC  CAB  180.00   0.0  0
 ZVT  CONST_26  NAP   CAZ  NBC  CAB  180.00   0.0  0
 ZVT  CONST_27  SAT   CAZ  NAP  NAQ  180.00   0.0  0
 ZVT  CONST_28  CAJ   CAL  CAW  OAS  180.00   0.0  0
 ZVT  CONST_29  CAK   CAM  CAW  OAS  180.00   0.0  0
 ZVT  CONST_30  FAD   CAV  CAJ  CAL  180.00   0.0  0
 ZVT  CONST_31  FAD   CAV  CAK  CAM  180.00   0.0  0
 ZVT  CONST_32  HAF   CAF  CAH  CAX  180.00   0.0  0
 ZVT  CONST_33  HAI   CAI  CAY  CAX  180.00   0.0  0
 ZVT  CONST_34  HAG   CAG  CAF  CAH  180.00   0.0  0
 ZVT  CONST_35  HAH   CAH  CAF  CAG  180.00   0.0  0
 ZVT  CONST_36  HAJ   CAJ  CAL  CAW  180.00   0.0  0
 ZVT  CONST_37  HAK   CAK  CAM  CAW  180.00   0.0  0
 ZVT  CONST_38  HAM   CAM  CAW  CAL  180.00   0.0  0
 ZVT  CONST_39  HAL   CAL  CAW  CAM  180.00   0.0  0
 ZVT  CONST_40  CBB   NAR  CAU  CAY  180.00   0.0  0
 ZVT  CONST_41  HAR   NAR  CAU  CAY    0.00   0.0  0
 ZVT  CONST_42  CBB   NAR  CAU  OAC    0.00   0.0  0
 ZVT  Var_01    OAC   CAU  CAY  CAX  -56.81  30.0  2
 ZVT  Var_02    CAL   CAW  OAS  CAN  176.28  30.0  2
 ZVT  Var_03    HAB1  CAB  NBC  CBA  101.64  30.0  2
 ZVT  Var_04    CAN   CAO  SAT  CAZ  175.35  30.0  3
 ZVT  Var_05    HAN1  CAN  OAS  CAW   62.37  30.0  1
 ZVT  Var_06    OAS   CAN  CAO  SAT  178.26  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
 ZVT  chir_01  CBB  NAR  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
 ZVT  plan-1  CBB  0.020
 ZVT  plan-1  CBA  0.020
 ZVT  plan-1  NBC  0.020
 ZVT  plan-1  CAB  0.020
 ZVT  plan-1  NAQ  0.020
 ZVT  plan-1  NAP  0.020
 ZVT  plan-1  CAZ  0.020
 ZVT  plan-1  SAT  0.020
 ZVT  plan-2  CL   0.020
 ZVT  plan-2  CAX  0.020
 ZVT  plan-2  CAH  0.020
 ZVT  plan-2  CAF  0.020
 ZVT  plan-2  CAG  0.020
 ZVT  plan-2  CAI  0.020
 ZVT  plan-2  CAY  0.020
 ZVT  plan-2  CAU  0.020
 ZVT  plan-2  HAH  0.020
 ZVT  plan-2  HAF  0.020
 ZVT  plan-2  HAG  0.020
 ZVT  plan-2  HAI  0.020
 ZVT  plan-3  OAS  0.020
 ZVT  plan-3  CAW  0.020
 ZVT  plan-3  CAL  0.020
 ZVT  plan-3  CAM  0.020
 ZVT  plan-3  CAK  0.020
 ZVT  plan-3  CAV  0.020
 ZVT  plan-3  FAD  0.020
 ZVT  plan-3  CAJ  0.020
 ZVT  plan-3  HAL  0.020
 ZVT  plan-3  HAM  0.020
 ZVT  plan-3  HAJ  0.020
 ZVT  plan-3  HAK  0.020
 ZVT  plan-4  CAY  0.020
 ZVT  plan-4  CAU  0.020
 ZVT  plan-4  OAC  0.020
 ZVT  plan-4  NAR  0.020
 ZVT  plan-4  CBB  0.020
 ZVT  plan-4  HAR  0.020

