# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 04:45:11 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cnc(OC)n2nc(N[S](=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
#
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
 PXD  PXD  2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide  ligand  46  32  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PXD
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
 PXD  FAE  F  F     0  -0.337  -0.9862   2.8149  -2.4576
 PXD  CBC  C  CH1   0   0.521  -1.4632   2.7914  -1.1870
 PXD  FAF  F  F     0  -0.338  -2.2124   1.6578  -1.0742
 PXD  CAN  C  CH2   0  -0.307  -0.3368   2.7952  -0.1891
 PXD  OAU  O  O2    0  -0.447   0.4698   1.6689  -0.4370
 PXD  CAW  C  CR6   0   0.518   1.5038   1.4075   0.3558
 PXD  CAK  C  CR16  0  -0.374   1.8977   2.2866   1.3659
 PXD  CAJ  C  CR16  0  -0.200   2.9539   1.9682   2.1861
 PXD  CAL  C  CR16  0  -0.316   3.6195   0.7611   2.0460
 PXD  CAY  C  CR6   0  -0.144   3.2529  -0.1335   1.0540
 PXD  CBE  C  CT    0   1.073   4.0322  -1.4342   1.0358
 PXD  FAH  F  F     0  -0.306   4.9861  -1.4421   0.1034
 PXD  FAI  F  F     0  -0.303   4.6592  -1.6256   2.2040
 PXD  FAG  F  F     0  -0.303   3.2559  -2.5032   0.8657
 PXD  CBA  C  CR6   0  -0.348   2.2074   0.2005   0.1692
 PXD  SBF  S  S     0   1.344   1.7792  -0.8391  -1.2258
 PXD  OAC  O  OS    0  -0.600   1.0902  -0.0589  -2.2289
 PXD  OAD  O  OS    0  -0.637   2.9422  -1.5938  -1.6426
 PXD  NAR  N  NC1   0  -0.829   0.7438  -1.9665  -0.5384
 PXD  CAV  C  CR5   0   0.539  -0.5422  -1.5759  -0.1937
 PXD  NAQ  N  N     0  -0.258  -0.7440  -0.7355   0.7954
 PXD  NAP  N  N     0  -0.478  -1.6367  -2.0354  -0.8226
 PXD  CBB  C  CR56  0   0.541  -2.6103  -1.4174  -0.1856
 PXD  NBD  N  N     0  -0.422  -2.0768  -0.6175   0.7793
 PXD  CAZ  C  CR6   0   0.744  -2.8464   0.1908   1.5619
 PXD  OAT  O  O2    0  -0.445  -2.1684   0.9253   2.4110
 PXD  CAB  C  CH3   0  -0.424  -2.9189   1.7952   3.2611
 PXD  NAO  N  N     0  -0.464  -4.1219   0.1935   1.4319
 PXD  CAM  C  CR16  0  -0.192  -4.7174  -0.6026   0.5021
 PXD  CAX  C  CR6   0   0.225  -4.0203  -1.4298  -0.3329
 PXD  OAS  O  O2    0  -0.454  -4.5008  -2.2420  -1.2777
 PXD  CAA  C  CH3   0  -0.441  -5.9081  -2.2860  -1.4425
 PXD  H1   H  HCH1  0   0.217  -2.1138   3.6531  -1.0357
 PXD  H2   H  HCH2  0   0.272   0.2182   3.7317  -0.3030
 PXD  H3   H  HCH2  0   0.258  -0.7590   2.7753   0.8205
 PXD  H4   H  HCR6  0   0.309   1.3849   3.2262   1.5136
 PXD  H5   H  HCR6  0   0.290   3.2597   2.6610   2.9576
 PXD  H6   H  HCR6  0   0.287   4.4220   0.5340   2.7300
 PXD  H7   H  HNC1  0   0.434   0.7924  -2.8543  -1.0308
 PXD  H8   H  HCH3  0   0.249  -3.5817   1.2289   3.9140
 PXD  H9   H  HCH3  0   0.262  -2.1835   2.3268   3.8563
 PXD  H10  H  HCH3  0   0.246  -3.5049   2.5052   2.6791
 PXD  H11  H  HCR6  0   0.299  -5.7964  -0.5353   0.4625
 PXD  H12  H  HCH3  0   0.267  -6.1028  -2.9988  -2.2388
 PXD  H13  H  HCH3  0   0.237  -6.4089  -2.6230  -0.5317
 PXD  H14  H  HCH3  0   0.237  -6.3100  -1.3116  -1.7302

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
 PXD  FAE  CBC  single    1.357  0.020  1.357
 PXD  CBC  FAF  single    1.363  0.020  1.363
 PXD  CBC  CAN  single    1.505  0.020  1.505
 PXD  CAN  OAU  single    1.407  0.020  1.407
 PXD  CAB  OAT  single    1.429  0.020  1.429
 PXD  OAU  CAW  single    1.329  0.020  1.329
 PXD  CAK  CAW  aromatic  1.396  0.020  1.396
 PXD  CAK  CAJ  aromatic  1.375  0.020  1.375
 PXD  OAT  CAZ  single    1.312  0.020  1.312
 PXD  CAW  CBA  aromatic  1.410  0.020  1.410
 PXD  CAJ  CAL  aromatic  1.386  0.020  1.386
 PXD  OAC  SBF  double    1.446  0.020  1.446
 PXD  CBA  SBF  single    1.792  0.020  1.792
 PXD  CBA  CAY  aromatic  1.410  0.020  1.410
 PXD  CAZ  NAO  aromatic  1.282  0.020  1.282
 PXD  CAZ  NBD  aromatic  1.363  0.020  1.363
 PXD  CAL  CAY  aromatic  1.385  0.020  1.385
 PXD  NAQ  NBD  aromatic  1.338  0.020  1.338
 PXD  NAQ  CAV  aromatic  1.313  0.020  1.313
 PXD  SBF  OAD  double    1.448  0.020  1.448
 PXD  SBF  NAR  single    1.678  0.020  1.678
 PXD  NAO  CAM  aromatic  1.361  0.020  1.361
 PXD  CAY  CBE  single    1.516  0.020  1.516
 PXD  NBD  CBB  aromatic  1.362  0.020  1.362
 PXD  CAV  NAR  single    1.388  0.020  1.388
 PXD  CAV  NAP  aromatic  1.343  0.020  1.343
 PXD  FAG  CBE  single    1.332  0.020  1.332
 PXD  CAM  CAX  aromatic  1.366  0.020  1.366
 PXD  CBE  FAI  single    1.340  0.020  1.340
 PXD  CBE  FAH  single    1.334  0.020  1.334
 PXD  CBB  NAP  aromatic  1.317  0.020  1.317
 PXD  CBB  CAX  aromatic  1.418  0.020  1.418
 PXD  CAX  OAS  single    1.335  0.020  1.335
 PXD  OAS  CAA  single    1.418  0.020  1.418
 PXD  CBC  H1   single    0.970  0.020  1.090
 PXD  CAN  H2   single    0.970  0.020  1.090
 PXD  CAN  H3   single    0.970  0.020  1.090
 PXD  CAK  H4   single    0.930  0.020  1.080
 PXD  CAJ  H5   single    0.930  0.020  1.080
 PXD  CAL  H6   single    0.930  0.020  1.080
 PXD  NAR  H7   single    0.890  0.020  1.040
 PXD  CAB  H8   single    0.970  0.020  1.090
 PXD  CAB  H9   single    0.970  0.020  1.090
 PXD  CAB  H10  single    0.970  0.020  1.090
 PXD  CAM  H11  single    0.930  0.020  1.080
 PXD  CAA  H12  single    0.970  0.020  1.090
 PXD  CAA  H13  single    0.970  0.020  1.090
 PXD  CAA  H14  single    0.970  0.020  1.090

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
 PXD  H1   CBC  CAN  110.65  3.000
 PXD  H1   CBC  FAF  108.52  3.000
 PXD  CAN  CBC  FAF  111.01  3.000
 PXD  H1   CBC  FAE  109.02  3.000
 PXD  CAN  CBC  FAE  110.95  3.000
 PXD  FAF  CBC  FAE  106.56  3.000
 PXD  H3   CAN  H2   107.89  3.000
 PXD  H3   CAN  OAU  111.65  3.000
 PXD  H2   CAN  OAU  112.08  3.000
 PXD  H3   CAN  CBC  108.84  3.000
 PXD  H2   CAN  CBC  108.22  3.000
 PXD  OAU  CAN  CBC  108.07  3.000
 PXD  CAW  OAU  CAN  119.89  3.000
 PXD  CBA  CAW  CAK  119.62  3.000
 PXD  CBA  CAW  OAU  118.55  3.000
 PXD  CAK  CAW  OAU  121.83  3.000
 PXD  H4   CAK  CAJ  118.98  3.000
 PXD  H4   CAK  CAW  120.84  3.000
 PXD  CAJ  CAK  CAW  120.18  3.000
 PXD  H5   CAJ  CAL  119.64  3.000
 PXD  H5   CAJ  CAK  119.65  3.000
 PXD  CAL  CAJ  CAK  120.70  3.000
 PXD  H6   CAL  CAY  121.01  3.000
 PXD  H6   CAL  CAJ  118.47  3.000
 PXD  CAY  CAL  CAJ  120.52  3.000
 PXD  CBA  CAY  CBE  125.22  3.000
 PXD  CBE  CAY  CAL  115.25  3.000
 PXD  CBA  CAY  CAL  119.53  3.000
 PXD  FAG  CBE  FAI  105.64  3.000
 PXD  FAI  CBE  FAH  105.90  3.000
 PXD  FAG  CBE  FAH  108.83  3.000
 PXD  FAH  CBE  CAY  112.40  3.000
 PXD  FAI  CBE  CAY  110.65  3.000
 PXD  FAG  CBE  CAY  112.98  3.000
 PXD  SBF  CBA  CAY  121.90  3.000
 PXD  CAY  CBA  CAW  119.34  3.000
 PXD  SBF  CBA  CAW  118.72  3.000
 PXD  NAR  SBF  OAD  105.27  3.000
 PXD  NAR  SBF  OAC  110.66  3.000
 PXD  OAD  SBF  OAC  117.67  3.000
 PXD  NAR  SBF  CBA  102.61  3.000
 PXD  OAD  SBF  CBA  109.56  3.000
 PXD  OAC  SBF  CBA  109.94  3.000
 PXD  H7   NAR  CAV  114.24  3.000
 PXD  H7   NAR  SBF  111.04  3.000
 PXD  CAV  NAR  SBF  118.98  3.000
 PXD  NAP  CAV  NAQ  116.50  3.000
 PXD  NAP  CAV  NAR  122.85  3.000
 PXD  NAQ  CAV  NAR  120.64  3.000
 PXD  NBD  NAQ  CAV  101.56  3.000
 PXD  CBB  NAP  CAV  102.43  3.000
 PXD  CAX  CBB  NBD  117.92  3.000
 PXD  CAX  CBB  NAP  132.90  3.000
 PXD  NBD  CBB  NAP  109.18  3.000
 PXD  CAZ  NBD  CBB  122.25  3.000
 PXD  CBB  NBD  NAQ  110.29  3.000
 PXD  CAZ  NBD  NAQ  127.43  3.000
 PXD  NAO  CAZ  OAT  125.36  3.000
 PXD  NAO  CAZ  NBD  120.32  3.000
 PXD  OAT  CAZ  NBD  114.32  3.000
 PXD  CAB  OAT  CAZ  117.03  3.000
 PXD  H10  CAB  H9   109.78  3.000
 PXD  H10  CAB  H8   109.38  3.000
 PXD  H9   CAB  H8   109.78  3.000
 PXD  H10  CAB  OAT  111.19  3.000
 PXD  H9   CAB  OAT  105.58  3.000
 PXD  H8   CAB  OAT  111.08  3.000
 PXD  CAM  NAO  CAZ  120.21  3.000
 PXD  H11  CAM  CAX  121.61  3.000
 PXD  H11  CAM  NAO  115.14  3.000
 PXD  CAX  CAM  NAO  123.25  3.000
 PXD  OAS  CAX  CAM  128.09  3.000
 PXD  OAS  CAX  CBB  115.89  3.000
 PXD  CAM  CAX  CBB  116.01  3.000
 PXD  CAA  OAS  CAX  117.28  3.000
 PXD  H14  CAA  H13  109.02  3.000
 PXD  H14  CAA  H12  109.04  3.000
 PXD  H13  CAA  H12  109.06  3.000
 PXD  H14  CAA  OAS  111.60  3.000
 PXD  H13  CAA  OAS  111.57  3.000
 PXD  H12  CAA  OAS  106.47  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
 PXD  CONST_01  CAL  CAJ  CAK  CAW     0.00   0.0  0
 PXD  CONST_02  CAL  CAY  CBA  CAW     0.00   0.0  0
 PXD  CONST_03  CAY  CBA  CAW  CAK     0.00   0.0  0
 PXD  CONST_04  CAY  CAL  CAJ  CAK     0.00   0.0  0
 PXD  CONST_05  CBA  CAW  CAK  CAJ     0.00   0.0  0
 PXD  CONST_06  CBA  CAY  CAL  CAJ     0.00   0.0  0
 PXD  CONST_07  CAZ  NBD  NAQ  CAV   180.00   0.0  0
 PXD  CONST_08  CBB  NBD  NAQ  CAV     0.00   0.0  0
 PXD  CONST_09  NBD  CBB  NAP  CAV     0.00   0.0  0
 PXD  CONST_10  CAX  CBB  NAP  CAV   180.00   0.0  0
 PXD  CONST_11  NAO  CAZ  NBD  NAQ   180.00   0.0  0
 PXD  CONST_12  NAP  CBB  NBD  NAQ     0.00   0.0  0
 PXD  CONST_13  CAX  CBB  NBD  NAQ   180.00   0.0  0
 PXD  CONST_14  CBB  NAP  CAV  NAQ     0.00   0.0  0
 PXD  CONST_15  NBD  NAQ  CAV  NAP     0.00   0.0  0
 PXD  CONST_16  CAZ  NBD  CBB  NAP   180.00   0.0  0
 PXD  CONST_17  CAM  CAX  CBB  NAP   180.00   0.0  0
 PXD  CONST_18  NAO  CAZ  NBD  CBB     0.00   0.0  0
 PXD  CONST_19  NAO  CAM  CAX  CBB     0.00   0.0  0
 PXD  CONST_20  CAM  NAO  CAZ  NBD     0.00   0.0  0
 PXD  CONST_21  CAM  CAX  CBB  NBD     0.00   0.0  0
 PXD  CONST_22  CAX  CAM  NAO  CAZ     0.00   0.0  0
 PXD  CONST_23  CAX  CBB  NBD  CAZ     0.00   0.0  0
 PXD  CONST_24  CAJ  CAK  CAW  OAU   180.00   0.0  0
 PXD  CONST_25  CAY  CBA  CAW  OAU   180.00   0.0  0
 PXD  CONST_26  CBE  CAY  CBA  CAW   180.00   0.0  0
 PXD  CONST_27  SBF  CBA  CAW  CAK   180.00   0.0  0
 PXD  CONST_28  CBE  CAY  CAL  CAJ   180.00   0.0  0
 PXD  CONST_29  SBF  CBA  CAY  CAL   180.00   0.0  0
 PXD  CONST_30  NBD  NAQ  CAV  NAR   180.00   0.0  0
 PXD  CONST_31  CBB  NAP  CAV  NAR   180.00   0.0  0
 PXD  CONST_32  OAT  CAZ  NBD  NAQ     0.00   0.0  0
 PXD  CONST_33  OAS  CAX  CBB  NAP     0.00   0.0  0
 PXD  CONST_34  OAT  CAZ  NBD  CBB   180.00   0.0  0
 PXD  CONST_35  OAS  CAX  CBB  NBD   180.00   0.0  0
 PXD  CONST_36  CAM  NAO  CAZ  OAT   180.00   0.0  0
 PXD  CONST_37  OAS  CAX  CAM  NAO   180.00   0.0  0
 PXD  CONST_38  H5   CAJ  CAK  CAW   180.00   0.0  0
 PXD  CONST_39  H6   CAL  CAJ  CAK   180.00   0.0  0
 PXD  CONST_40  H4   CAK  CAJ  CAL   180.00   0.0  0
 PXD  CONST_41  H11  CAM  CAX  CBB   180.00   0.0  0
 PXD  Var_01    CAK  CAW  OAU  CAN    -6.00  30.0  2
 PXD  Var_02    OAC  SBF  CBA  CAW    20.50  30.0  2
 PXD  Var_03    FAG  CBE  CAY  CAL   135.85  30.0  2
 PXD  Var_04    CAV  NAR  SBF  CBA    73.60  30.0  3
 PXD  Var_05    NAO  CAZ  OAT  CAB     0.20  30.0  2
 PXD  Var_06    H2   CAN  OAU  CAW    64.06  30.0  2
 PXD  Var_07    H8   CAB  OAT  CAZ    62.70  30.0  3
 PXD  Var_08    H12  CAA  OAS  CAX  -179.48  30.0  3
 PXD  Var_09    OAU  CAN  CBC  FAE   -58.55  30.0  3

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
 PXD  plan-1  OAU  0.020
 PXD  plan-1  CAW  0.020
 PXD  plan-1  CAK  0.020
 PXD  plan-1  CAJ  0.020
 PXD  plan-1  CAL  0.020
 PXD  plan-1  CAY  0.020
 PXD  plan-1  CBE  0.020
 PXD  plan-1  CBA  0.020
 PXD  plan-1  SBF  0.020
 PXD  plan-1  H4   0.020
 PXD  plan-1  H5   0.020
 PXD  plan-1  H6   0.020
 PXD  plan-2  NAR  0.020
 PXD  plan-2  CAV  0.020
 PXD  plan-2  NAQ  0.020
 PXD  plan-2  NAP  0.020
 PXD  plan-2  CBB  0.020
 PXD  plan-2  NBD  0.020
 PXD  plan-2  CAZ  0.020
 PXD  plan-2  OAT  0.020
 PXD  plan-2  NAO  0.020
 PXD  plan-2  CAM  0.020
 PXD  plan-2  CAX  0.020
 PXD  plan-2  OAS  0.020
 PXD  plan-2  H11  0.020
 PXD  plan-3  SBF  0.020
 PXD  plan-3  NAR  0.020
 PXD  plan-3  CAV  0.020
 PXD  plan-3  H7   0.020

