# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:13:55 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@@](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(cn3)c4ccc(OCC(F)(F)F)cc4
#
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
 VT1  VT1  (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol  ligand  53  37  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VT1
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
 VT1  FBE   F  F     0  -0.306   -9.8003  -0.5392   1.3060
 VT1  CBD   C  CT    0   0.993   -9.5481  -0.2202   0.0330
 VT1  FBF   F  F     0  -0.305   -9.6606  -1.3434  -0.6824
 VT1  FBG   F  F     0  -0.307  -10.5098   0.6155  -0.3723
 VT1  CBC   C  CH2   0  -0.378   -8.1948   0.4301  -0.1343
 VT1  OBB   O  O2    0  -0.476   -7.2459  -0.5057   0.3042
 VT1  CBA   C  CR6   0   0.386   -5.9391  -0.1732   0.2371
 VT1  CBH   C  CR16  0  -0.328   -5.0359  -1.1420   0.6735
 VT1  CBI   C  CR16  0  -0.288   -3.6794  -0.8886   0.6402
 VT1  CAZ   C  CR16  0  -0.360   -5.4652   1.0479  -0.2304
 VT1  CAY   C  CR16  0  -0.294   -4.0983   1.2853  -0.2591
 VT1  CAX   C  CR6   0   0.062   -3.1819   0.3313   0.1723
 VT1  CAW   C  CR6   0   0.022   -1.7369   0.6034   0.1389
 VT1  CBJ   C  CR16  0  -0.116   -0.8868   0.1263   1.1393
 VT1  NBK   N  N     0  -0.403    0.4157   0.3491   1.1645
 VT1  CAV   C  CR16  0  -0.196   -1.1474   1.3517  -0.8764
 VT1  CAU   C  CR16  0  -0.309    0.2161   1.5910  -0.8571
 VT1  CAT   C  CR6   0   0.071    0.9556   1.0695   0.1924
 VT1  CAQ   C  CT    0   0.809    2.4476   1.2708   0.2951
 VT1  FAR   F  F     0  -0.330    2.7924   2.4132  -0.3659
 VT1  FAS   F  F     0  -0.321    2.7876   1.4656   1.5872
 VT1  CAB   C  CT    0   0.056    3.2978   0.1271  -0.3305
 VT1  CAC   C  CH2   0  -0.310    2.9034  -1.2345   0.2720
 VT1  NAD   N  NR5   0  -0.285    3.8276  -2.2752  -0.1194
 VT1  NAH   N  N     0  -0.066    3.8587  -2.7688  -1.3494
 VT1  NAG   N  N     0  -0.129    4.7841  -3.6427  -1.3725
 VT1  NAF   N  N     0  -0.334    5.3767  -3.7496  -0.1808
 VT1  CAE   C  CR15  0   0.159    4.7729  -2.8900   0.5952
 VT1  OAA   O  OH1   0  -0.637    2.9312   0.0365  -1.6759
 VT1  CAI   C  CR6   0  -0.115    4.7867   0.4381  -0.1654
 VT1  CAO   C  CR6   0   0.568    5.4742   0.3386   1.0406
 VT1  FAP   F  F     0  -0.308    4.8489  -0.1106   2.1387
 VT1  CAN   C  CR16  0  -0.548    6.8126   0.6444   1.1849
 VT1  CAL   C  CR6   0   0.545    7.4988   1.0704   0.0667
 VT1  FAM   F  F     0  -0.302    8.7938   1.3738   0.1862
 VT1  CAK   C  CR16  0  -0.407    6.8858   1.1757  -1.1642
 VT1  CAJ   C  CR16  0  -0.282    5.5417   0.8551  -1.2606
 VT1  HBC1  H  HCH2  0   0.275   -8.0579   0.6949  -1.1881
 VT1  HBC2  H  HCH2  0   0.275   -8.1702   1.3508   0.4585
 VT1  HBH   H  HCR6  0   0.273   -5.4040  -2.0953   1.0301
 VT1  HAZ   H  HCR6  0   0.289   -6.1324   1.8293  -0.5686
 VT1  HBI   H  HCR6  0   0.263   -2.9987  -1.6654   0.9651
 VT1  HAY   H  HCR6  0   0.266   -3.7534   2.2501  -0.6085
 VT1  HBJ   H  HCR6  0   0.271   -1.2877  -0.4480   1.9676
 VT1  HAV   H  HCR6  0   0.276   -1.7420   1.7363  -1.6950
 VT1  HAU   H  HCR6  0   0.281    0.6731   2.1688  -1.6475
 VT1  HAC1  H  HCH2  0   0.314    2.8631  -1.2195   1.3561
 VT1  HAC2  H  HCH2  0   0.318    1.9149  -1.5137  -0.0865
 VT1  HAA   H  HOH1  0   0.466    3.0829   0.8713  -2.1336
 VT1  HAE   H  HCR5  0   0.329    4.9713  -2.7113   1.6384
 VT1  HAJ   H  HCR6  0   0.270    5.0948   0.9222  -2.2419
 VT1  HAN   H  HCR6  0   0.310    7.2990   0.5444   2.1464
 VT1  HAK   H  HCR6  0   0.293    7.4394   1.4954  -2.0361

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
 VT1  FBE  CBD   single    1.336  0.020  1.336
 VT1  CBD  FBF   single    1.336  0.020  1.336
 VT1  CBD  FBG   single    1.337  0.020  1.337
 VT1  CBD  CBC   single    1.511  0.020  1.511
 VT1  CBC  OBB   single    1.403  0.020  1.403
 VT1  OBB  CBA   single    1.350  0.020  1.350
 VT1  CBA  CBH   aromatic  1.395  0.020  1.395
 VT1  CBA  CAZ   aromatic  1.391  0.020  1.391
 VT1  CBH  CBI   aromatic  1.380  0.020  1.380
 VT1  CBI  CAX   aromatic  1.398  0.020  1.398
 VT1  CAZ  CAY   aromatic  1.388  0.020  1.388
 VT1  CAY  CAX   aromatic  1.391  0.020  1.391
 VT1  CAX  CAW   single    1.471  0.020  1.471
 VT1  CAW  CBJ   aromatic  1.397  0.020  1.397
 VT1  CAW  CAV   aromatic  1.392  0.020  1.392
 VT1  CBJ  NBK   aromatic  1.322  0.020  1.322
 VT1  NBK  CAT   aromatic  1.325  0.020  1.325
 VT1  CAV  CAU   aromatic  1.384  0.020  1.384
 VT1  CAU  CAT   aromatic  1.386  0.020  1.386
 VT1  CAT  CAQ   single    1.509  0.020  1.509
 VT1  CAQ  FAR   single    1.364  0.020  1.364
 VT1  CAQ  FAS   single    1.350  0.020  1.350
 VT1  CAQ  CAB   single    1.556  0.020  1.556
 VT1  CAB  CAC   single    1.540  0.020  1.540
 VT1  CAB  OAA   single    1.397  0.020  1.397
 VT1  CAB  CAI   single    1.530  0.020  1.530
 VT1  CAC  NAD   single    1.446  0.020  1.446
 VT1  NAD  NAH   aromatic  1.326  0.020  1.326
 VT1  NAD  CAE   aromatic  1.335  0.020  1.335
 VT1  NAH  NAG   aromatic  1.273  0.020  1.273
 VT1  NAG  NAF   aromatic  1.335  0.020  1.335
 VT1  NAF  CAE   aromatic  1.306  0.020  1.306
 VT1  CAI  CAO   aromatic  1.392  0.020  1.392
 VT1  CAI  CAJ   aromatic  1.394  0.020  1.394
 VT1  CAO  FAP   single    1.341  0.020  1.341
 VT1  CAO  CAN   aromatic  1.380  0.020  1.380
 VT1  CAN  CAL   aromatic  1.379  0.020  1.379
 VT1  CAL  FAM   single    1.335  0.020  1.335
 VT1  CAL  CAK   aromatic  1.379  0.020  1.379
 VT1  CAK  CAJ   aromatic  1.385  0.020  1.385
 VT1  CBC  HBC1  single    0.970  0.020  1.090
 VT1  CBC  HBC2  single    0.970  0.020  1.090
 VT1  CBH  HBH   single    0.930  0.020  1.080
 VT1  CAZ  HAZ   single    0.930  0.020  1.080
 VT1  CBI  HBI   single    0.930  0.020  1.080
 VT1  CAY  HAY   single    0.930  0.020  1.080
 VT1  CBJ  HBJ   single    0.930  0.020  1.080
 VT1  CAV  HAV   single    0.930  0.020  1.080
 VT1  CAU  HAU   single    0.930  0.020  1.080
 VT1  CAC  HAC1  single    0.970  0.020  1.090
 VT1  CAC  HAC2  single    0.970  0.020  1.090
 VT1  OAA  HAA   single    0.850  0.020  0.980
 VT1  CAE  HAE   single    0.930  0.020  1.080
 VT1  CAJ  HAJ   single    0.930  0.020  1.080
 VT1  CAN  HAN   single    0.930  0.020  1.080
 VT1  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
 VT1  CBC   CBD  FBG   109.98  3.000
 VT1  CBC   CBD  FBF   112.20  3.000
 VT1  FBG   CBD  FBF   107.61  3.000
 VT1  CBC   CBD  FBE   112.17  3.000
 VT1  FBG   CBD  FBE   107.59  3.000
 VT1  FBF   CBD  FBE   107.06  3.000
 VT1  HBC2  CBC  HBC1  108.34  3.000
 VT1  HBC2  CBC  OBB   112.11  3.000
 VT1  HBC1  CBC  OBB   112.18  3.000
 VT1  HBC2  CBC  CBD   108.79  3.000
 VT1  HBC1  CBC  CBD   108.82  3.000
 VT1  OBB   CBC  CBD   106.51  3.000
 VT1  CBA   OBB  CBC   118.35  3.000
 VT1  CAZ   CBA  CBH   119.64  3.000
 VT1  CAZ   CBA  OBB   124.24  3.000
 VT1  CBH   CBA  OBB   116.12  3.000
 VT1  HBH   CBH  CBI   120.26  3.000
 VT1  HBH   CBH  CBA   119.65  3.000
 VT1  CBI   CBH  CBA   120.09  3.000
 VT1  HBI   CBI  CAX   120.18  3.000
 VT1  HBI   CBI  CBH   118.61  3.000
 VT1  CAX   CBI  CBH   121.19  3.000
 VT1  HAZ   CAZ  CAY   118.52  3.000
 VT1  HAZ   CAZ  CBA   121.95  3.000
 VT1  CAY   CAZ  CBA   119.53  3.000
 VT1  HAY   CAY  CAX   120.09  3.000
 VT1  HAY   CAY  CAZ   118.23  3.000
 VT1  CAX   CAY  CAZ   121.67  3.000
 VT1  CAW   CAX  CAY   120.88  3.000
 VT1  CAW   CAX  CBI   121.24  3.000
 VT1  CAY   CAX  CBI   117.89  3.000
 VT1  CAV   CAW  CBJ   116.63  3.000
 VT1  CAV   CAW  CAX   122.14  3.000
 VT1  CBJ   CAW  CAX   121.23  3.000
 VT1  HBJ   CBJ  NBK   116.04  3.000
 VT1  HBJ   CBJ  CAW   120.18  3.000
 VT1  NBK   CBJ  CAW   123.77  3.000
 VT1  CAT   NBK  CBJ   118.64  3.000
 VT1  HAV   CAV  CAU   119.35  3.000
 VT1  HAV   CAV  CAW   120.66  3.000
 VT1  CAU   CAV  CAW   119.98  3.000
 VT1  HAU   CAU  CAT   121.97  3.000
 VT1  HAU   CAU  CAV   119.92  3.000
 VT1  CAT   CAU  CAV   118.11  3.000
 VT1  CAQ   CAT  CAU   121.94  3.000
 VT1  CAQ   CAT  NBK   115.18  3.000
 VT1  CAU   CAT  NBK   122.88  3.000
 VT1  CAB   CAQ  FAS   110.68  3.000
 VT1  CAB   CAQ  FAR   106.42  3.000
 VT1  FAS   CAQ  FAR   106.21  3.000
 VT1  CAB   CAQ  CAT   114.50  3.000
 VT1  FAS   CAQ  CAT   109.47  3.000
 VT1  FAR   CAQ  CAT   109.18  3.000
 VT1  CAI   CAB  OAA   111.86  3.000
 VT1  CAI   CAB  CAC   112.75  3.000
 VT1  OAA   CAB  CAC   104.60  3.000
 VT1  CAI   CAB  CAQ   109.81  3.000
 VT1  OAA   CAB  CAQ   106.94  3.000
 VT1  CAC   CAB  CAQ   110.64  3.000
 VT1  HAC2  CAC  HAC1  107.40  3.000
 VT1  HAC2  CAC  NAD   107.87  3.000
 VT1  HAC1  CAC  NAD   107.71  3.000
 VT1  HAC2  CAC  CAB   109.31  3.000
 VT1  HAC1  CAC  CAB   112.84  3.000
 VT1  NAD   CAC  CAB   111.51  3.000
 VT1  CAE   NAD  NAH   107.97  3.000
 VT1  CAE   NAD  CAC   129.73  3.000
 VT1  NAH   NAD  CAC   122.29  3.000
 VT1  NAG   NAH  NAD   106.82  3.000
 VT1  NAF   NAG  NAH   111.19  3.000
 VT1  CAE   NAF  NAG   105.81  3.000
 VT1  HAE   CAE  NAF   126.84  3.000
 VT1  HAE   CAE  NAD   124.93  3.000
 VT1  NAF   CAE  NAD   108.21  3.000
 VT1  HAA   OAA  CAB   111.08  3.000
 VT1  CAJ   CAI  CAO   115.77  3.000
 VT1  CAJ   CAI  CAB   120.20  3.000
 VT1  CAO   CAI  CAB   124.03  3.000
 VT1  CAN   CAO  FAP   116.15  3.000
 VT1  CAN   CAO  CAI   123.62  3.000
 VT1  FAP   CAO  CAI   120.21  3.000
 VT1  HAN   CAN  CAL   121.68  3.000
 VT1  HAN   CAN  CAO   120.54  3.000
 VT1  CAL   CAN  CAO   117.77  3.000
 VT1  CAK   CAL  FAM   119.57  3.000
 VT1  CAK   CAL  CAN   121.73  3.000
 VT1  FAM   CAL  CAN   118.69  3.000
 VT1  HAK   CAK  CAJ   120.61  3.000
 VT1  HAK   CAK  CAL   120.98  3.000
 VT1  CAJ   CAK  CAL   118.41  3.000
 VT1  HAJ   CAJ  CAK   116.75  3.000
 VT1  HAJ   CAJ  CAI   120.55  3.000
 VT1  CAK   CAJ  CAI   122.69  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
 VT1  CONST_01  CAX   CBI  CBH  CBA     0.00   0.0  0
 VT1  CONST_02  CAX   CAY  CAZ  CBA     0.00   0.0  0
 VT1  CONST_03  CAY   CAZ  CBA  CBH     0.00   0.0  0
 VT1  CONST_04  CAY   CAX  CBI  CBH     0.00   0.0  0
 VT1  CONST_05  CAW   CAX  CBI  CBH   180.00   0.0  0
 VT1  CONST_06  CAZ   CBA  CBH  CBI     0.00   0.0  0
 VT1  CONST_07  CAZ   CAY  CAX  CBI     0.00   0.0  0
 VT1  CONST_10  CAW   CAX  CAY  CAZ   180.00   0.0  0
 VT1  CONST_13  NBK   CBJ  CAW  CAX   180.00   0.0  0
 VT1  CONST_14  CAU   CAV  CAW  CAX   180.00   0.0  0
 VT1  CONST_15  CAT   NBK  CBJ  CAW     0.00   0.0  0
 VT1  CONST_16  CAT   CAU  CAV  CAW     0.00   0.0  0
 VT1  CONST_17  CAU   CAV  CAW  CBJ     0.00   0.0  0
 VT1  CONST_18  CAU   CAT  NBK  CBJ     0.00   0.0  0
 VT1  CONST_19  CAV   CAW  CBJ  NBK     0.00   0.0  0
 VT1  CONST_20  CAV   CAU  CAT  NBK     0.00   0.0  0
 VT1  CONST_21  NAF   NAG  NAH  NAD     0.00   0.0  0
 VT1  CONST_22  NAG   NAF  CAE  NAD     0.00   0.0  0
 VT1  CONST_23  NAF   CAE  NAD  NAH     0.00   0.0  0
 VT1  CONST_24  CAE   NAF  NAG  NAH     0.00   0.0  0
 VT1  CONST_25  CAE   NAD  NAH  NAG     0.00   0.0  0
 VT1  CONST_26  CAL   CAN  CAO  CAI     0.00   0.0  0
 VT1  CONST_27  CAL   CAK  CAJ  CAI     0.00   0.0  0
 VT1  CONST_28  CAK   CAJ  CAI  CAO     0.00   0.0  0
 VT1  CONST_29  CAK   CAL  CAN  CAO     0.00   0.0  0
 VT1  CONST_30  CAJ   CAI  CAO  CAN     0.00   0.0  0
 VT1  CONST_31  CAJ   CAK  CAL  CAN     0.00   0.0  0
 VT1  CONST_32  CBI   CBH  CBA  OBB   180.00   0.0  0
 VT1  CONST_33  CAY   CAZ  CBA  OBB   180.00   0.0  0
 VT1  CONST_34  CAQ   CAT  NBK  CBJ   180.00   0.0  0
 VT1  CONST_35  CAQ   CAT  CAU  CAV   180.00   0.0  0
 VT1  CONST_36  CAN   CAO  CAI  CAB   180.00   0.0  0
 VT1  CONST_37  CAK   CAJ  CAI  CAB   180.00   0.0  0
 VT1  CONST_38  NAG   NAH  NAD  CAC   180.00   0.0  0
 VT1  CONST_39  NAF   CAE  NAD  CAC   180.00   0.0  0
 VT1  CONST_40  FAM   CAL  CAN  CAO   180.00   0.0  0
 VT1  CONST_41  CAJ   CAI  CAO  FAP   180.00   0.0  0
 VT1  CONST_42  CAL   CAN  CAO  FAP   180.00   0.0  0
 VT1  CONST_43  CAJ   CAK  CAL  FAM   180.00   0.0  0
 VT1  CONST_44  HBI   CBI  CBH  CBA   180.00   0.0  0
 VT1  CONST_45  HAY   CAY  CAZ  CBA   180.00   0.0  0
 VT1  CONST_46  HAZ   CAZ  CBA  CBH   180.00   0.0  0
 VT1  CONST_47  HBH   CBH  CBA  CAZ   180.00   0.0  0
 VT1  CONST_48  HBJ   CBJ  CAW  CAX     0.00   0.0  0
 VT1  CONST_49  HAV   CAV  CAW  CAX     0.00   0.0  0
 VT1  CONST_50  HAU   CAU  CAV  CAW   180.00   0.0  0
 VT1  CONST_51  HAE   CAE  NAD  NAH   180.00   0.0  0
 VT1  CONST_52  HAN   CAN  CAO  CAI   180.00   0.0  0
 VT1  CONST_53  HAK   CAK  CAJ  CAI   180.00   0.0  0
 VT1  CONST_54  HAJ   CAJ  CAI  CAO   180.00   0.0  0
 VT1  Var_01    CBH   CBA  OBB  CBC  -179.44  30.0  2
 VT1  Var_02    FAR   CAQ  CAT  NBK  -154.91  30.0  2
 VT1  Var_03    NAH   NAD  CAC  CAB   -72.57  30.0  2
 VT1  Var_04    HBC1  CBC  OBB  CBA    59.99  30.0  2
 VT1  Var_05    OBB   CBC  CBD  FBE    60.56  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
 VT1  chir_01  CAB  CAC  OAA  CAI  positiv

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
 VT1  plan-1  CAC  0.020
 VT1  plan-1  NAD  0.020
 VT1  plan-1  NAH  0.020
 VT1  plan-1  NAG  0.020
 VT1  plan-1  NAF  0.020
 VT1  plan-1  CAE  0.020
 VT1  plan-1  HAE  0.020
 VT1  plan-2  OBB  0.020
 VT1  plan-2  CBA  0.020
 VT1  plan-2  CBH  0.020
 VT1  plan-2  CBI  0.020
 VT1  plan-2  CAZ  0.020
 VT1  plan-2  CAY  0.020
 VT1  plan-2  CAX  0.020
 VT1  plan-2  CAW  0.020
 VT1  plan-2  HBH  0.020
 VT1  plan-2  HAZ  0.020
 VT1  plan-2  HBI  0.020
 VT1  plan-2  HAY  0.020
 VT1  plan-3  CAX  0.020
 VT1  plan-3  CAW  0.020
 VT1  plan-3  CBJ  0.020
 VT1  plan-3  NBK  0.020
 VT1  plan-3  CAV  0.020
 VT1  plan-3  CAU  0.020
 VT1  plan-3  CAT  0.020
 VT1  plan-3  CAQ  0.020
 VT1  plan-3  HBJ  0.020
 VT1  plan-3  HAV  0.020
 VT1  plan-3  HAU  0.020
 VT1  plan-4  CAB  0.020
 VT1  plan-4  CAI  0.020
 VT1  plan-4  CAO  0.020
 VT1  plan-4  FAP  0.020
 VT1  plan-4  CAN  0.020
 VT1  plan-4  CAL  0.020
 VT1  plan-4  FAM  0.020
 VT1  plan-4  CAK  0.020
 VT1  plan-4  CAJ  0.020
 VT1  plan-4  HAJ  0.020
 VT1  plan-4  HAN  0.020
 VT1  plan-4  HAK  0.020

