# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 22:19:52 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C1=C(N)N(Cc2ccccc2)C(=O)NC1=O)[S](=O)(=O)c3ccc(F)cc3
#
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
 JWT  JWT  N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-4-fluoro-N-methylbenzenesulfonamide  ligand  45  28  .  2021-08-12  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JWT
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
 JWT  CAY   C  CR16  0  -0.278  -4.5653  -0.1527   1.0948
 JWT  CAZ   C  CR16  0  -0.239  -5.6114  -0.9096   1.6027
 JWT  CBA   C  CR16  0  -0.262  -6.5289  -1.5024   0.7443
 JWT  CAX   C  CR16  0  -0.241  -6.3923  -1.3373  -0.6267
 JWT  CAW   C  CR16  0  -0.295  -5.3419  -0.5841  -1.1348
 JWT  CAV   C  CR6   0   0.055  -4.4226   0.0163  -0.2796
 JWT  CAU   C  CH2   0  -0.406  -3.3187   0.8647  -0.8625
 JWT  NAN   N  NR6   0  -0.599  -2.0565   0.7660  -0.1367
 JWT  CAO   C  CR6   0   0.687  -1.2736  -0.3568  -0.2556
 JWT  NAP   N  NH2   0  -0.817  -1.7381  -1.3669  -0.9886
 JWT  CAM   C  CR6   0   0.723  -1.6695   1.8484   0.6426
 JWT  OAL   O  O     0  -0.474  -2.3701   2.8300   0.7768
 JWT  NAD   N  NR16  0  -0.742  -0.4578   1.7299   1.2458
 JWT  CAE   C  CR6   0   0.579   0.4248   0.6554   1.1759
 JWT  OAA   O  O     0  -0.465   1.4651   0.6854   1.8129
 JWT  CAF   C  CR6   0  -0.090  -0.0266  -0.4112   0.3471
 JWT  NAG   N  N     0  -0.633   0.7230  -1.6011   0.2295
 JWT  CAB   C  CH3   0  -0.529   1.0003  -2.3773   1.4392
 JWT  SAH   S  S     0   1.370   1.8575  -1.6370  -0.9914
 JWT  OAC   O  OS    0  -0.652   2.3938  -2.9884  -1.0163
 JWT  OAQ   O  OS    0  -0.646   1.2143  -1.0908  -2.1736
 JWT  CAI   C  CR6   0  -0.186   3.1552  -0.5338  -0.5266
 JWT  CAJ   C  CR16  0  -0.220   4.1788  -0.9933   0.2920
 JWT  CAK   C  CR16  0  -0.402   5.1655  -0.1155   0.7072
 JWT  CAT   C  CR6   0   0.549   5.1005   1.2001   0.2864
 JWT  CAS   C  CR16  0  -0.400   4.0959   1.6685  -0.5398
 JWT  CAR   C  CR16  0  -0.204   3.1106   0.7879  -0.9502
 JWT  FAM   F  F     0  -0.304   6.0501   2.0510   0.6880
 JWT  HAW   H  HCR6  0   0.263  -5.2362  -0.4644  -2.2070
 JWT  HAX   H  HCR6  0   0.261  -7.0986  -1.7998  -1.3037
 JWT  HBA   H  HCR6  0   0.260  -7.3440  -2.0915   1.1436
 JWT  HAZ   H  HCR6  0   0.261  -5.7108  -1.0358   2.6730
 JWT  HAY   H  HCR6  0   0.254  -3.8599   0.3000   1.7806
 JWT  HAU1  H  HCH2  0   0.293  -3.1437   0.6056  -1.9082
 JWT  HAU2  H  HCH2  0   0.317  -3.6122   1.9115  -0.8539
 JWT  HAP1  H  HNH2  0   0.428  -2.7103  -1.4647  -1.2255
 JWT  HAP2  H  HNH2  0   0.417  -1.1902  -2.2112  -1.0176
 JWT  HAD   H  HNR6  0   0.424  -0.1830   2.5077   1.8322
 JWT  HAB1  H  HCH3  0   0.263   1.1833  -3.4184   1.1899
 JWT  HAB2  H  HCH3  0   0.245   1.8422  -1.9856   2.0107
 JWT  HAB3  H  HCH3  0   0.266   0.1103  -2.3295   2.0615
 JWT  HAJ   H  HCR6  0   0.292   4.2234  -2.0269   0.6063
 JWT  HAR   H  HCR6  0   0.291   2.3183   1.1407  -1.5952
 JWT  HAK   H  HCR6  0   0.294   5.9746  -0.4516   1.3415
 JWT  HAS   H  HCR6  0   0.293   4.0823   2.7020  -0.8588

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
 JWT  CAW  CAX   aromatic  1.389  0.020  1.389
 JWT  CAW  CAV   aromatic  1.392  0.020  1.392
 JWT  CAX  CBA   aromatic  1.388  0.020  1.388
 JWT  CBA  CAZ   aromatic  1.389  0.020  1.389
 JWT  CAZ  CAY   aromatic  1.388  0.020  1.388
 JWT  CAY  CAV   aromatic  1.392  0.020  1.392
 JWT  CAV  CAU   single    1.509  0.020  1.509
 JWT  CAU  NAN   single    1.459  0.020  1.459
 JWT  NAN  CAO   single    1.374  0.020  1.374
 JWT  NAN  CAM   single    1.389  0.020  1.389
 JWT  CAO  NAP   single    1.332  0.020  1.332
 JWT  CAO  CAF   double    1.386  0.020  1.386
 JWT  CAM  OAL   double    1.213  0.020  1.213
 JWT  CAM  NAD   single    1.359  0.020  1.359
 JWT  NAD  CAE   single    1.392  0.020  1.392
 JWT  CAE  OAA   double    1.220  0.020  1.220
 JWT  CAE  CAF   single    1.424  0.020  1.424
 JWT  CAF  NAG   single    1.411  0.020  1.411
 JWT  NAG  CAB   single    1.464  0.020  1.464
 JWT  NAG  SAH   single    1.667  0.020  1.667
 JWT  SAH  OAQ   double    1.453  0.020  1.453
 JWT  SAH  OAC   double    1.454  0.020  1.454
 JWT  SAH  CAI   single    1.766  0.020  1.766
 JWT  CAI  CAJ   aromatic  1.389  0.020  1.389
 JWT  CAI  CAR   aromatic  1.389  0.020  1.389
 JWT  CAJ  CAK   aromatic  1.384  0.020  1.384
 JWT  CAK  CAT   aromatic  1.383  0.020  1.383
 JWT  CAT  CAS   aromatic  1.382  0.020  1.382
 JWT  CAT  FAM   single    1.337  0.020  1.337
 JWT  CAS  CAR   aromatic  1.384  0.020  1.384
 JWT  CAW  HAW   single    0.930  0.020  1.080
 JWT  CAX  HAX   single    0.930  0.020  1.080
 JWT  CBA  HBA   single    0.930  0.020  1.080
 JWT  CAZ  HAZ   single    0.930  0.020  1.080
 JWT  CAY  HAY   single    0.930  0.020  1.080
 JWT  CAU  HAU1  single    0.970  0.020  1.090
 JWT  CAU  HAU2  single    0.970  0.020  1.090
 JWT  NAP  HAP1  single    0.890  0.020  1.040
 JWT  NAP  HAP2  single    0.890  0.020  1.040
 JWT  NAD  HAD   single    0.860  0.020  1.020
 JWT  CAB  HAB1  single    0.970  0.020  1.090
 JWT  CAB  HAB2  single    0.970  0.020  1.090
 JWT  CAB  HAB3  single    0.970  0.020  1.090
 JWT  CAJ  HAJ   single    0.930  0.020  1.080
 JWT  CAR  HAR   single    0.930  0.020  1.080
 JWT  CAK  HAK   single    0.930  0.020  1.080
 JWT  CAS  HAS   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
 JWT  HAY   CAY  CAV   120.51  3.000
 JWT  HAY   CAY  CAZ   119.17  3.000
 JWT  CAV   CAY  CAZ   120.33  3.000
 JWT  HAZ   CAZ  CBA   120.04  3.000
 JWT  HAZ   CAZ  CAY   119.66  3.000
 JWT  CBA   CAZ  CAY   120.30  3.000
 JWT  HBA   CBA  CAX   120.23  3.000
 JWT  HBA   CBA  CAZ   120.12  3.000
 JWT  CAX   CBA  CAZ   119.65  3.000
 JWT  HAX   CAX  CAW   119.77  3.000
 JWT  HAX   CAX  CBA   120.20  3.000
 JWT  CAW   CAX  CBA   120.03  3.000
 JWT  HAW   CAW  CAV   119.72  3.000
 JWT  HAW   CAW  CAX   119.70  3.000
 JWT  CAV   CAW  CAX   120.58  3.000
 JWT  CAU   CAV  CAW   119.23  3.000
 JWT  CAU   CAV  CAY   121.64  3.000
 JWT  CAW   CAV  CAY   119.11  3.000
 JWT  HAU2  CAU  HAU1  106.22  3.000
 JWT  HAU2  CAU  NAN   107.14  3.000
 JWT  HAU1  CAU  NAN   108.77  3.000
 JWT  HAU2  CAU  CAV   109.92  3.000
 JWT  HAU1  CAU  CAV   110.72  3.000
 JWT  NAN   CAU  CAV   113.73  3.000
 JWT  CAM   NAN  CAO   121.78  3.000
 JWT  CAM   NAN  CAU   117.87  3.000
 JWT  CAO   NAN  CAU   120.33  3.000
 JWT  CAF   CAO  NAP   121.56  3.000
 JWT  CAF   CAO  NAN   120.47  3.000
 JWT  NAP   CAO  NAN   117.95  3.000
 JWT  HAP2  NAP  HAP1  115.97  3.000
 JWT  HAP2  NAP  CAO   117.52  3.000
 JWT  HAP1  NAP  CAO   122.73  3.000
 JWT  NAD   CAM  OAL   122.43  3.000
 JWT  NAD   CAM  NAN   115.45  3.000
 JWT  OAL   CAM  NAN   122.12  3.000
 JWT  HAD   NAD  CAE   116.74  3.000
 JWT  HAD   NAD  CAM   115.62  3.000
 JWT  CAE   NAD  CAM   127.61  3.000
 JWT  CAF   CAE  OAA   126.33  3.000
 JWT  CAF   CAE  NAD   113.97  3.000
 JWT  OAA   CAE  NAD   119.69  3.000
 JWT  NAG   CAF  CAE   120.77  3.000
 JWT  NAG   CAF  CAO   118.34  3.000
 JWT  CAE   CAF  CAO   120.58  3.000
 JWT  SAH   NAG  CAB   117.70  3.000
 JWT  SAH   NAG  CAF   116.15  3.000
 JWT  CAB   NAG  CAF   118.61  3.000
 JWT  HAB3  CAB  HAB2  108.44  3.000
 JWT  HAB3  CAB  HAB1  108.15  3.000
 JWT  HAB2  CAB  HAB1  109.54  3.000
 JWT  HAB3  CAB  NAG   107.14  3.000
 JWT  HAB2  CAB  NAG   112.89  3.000
 JWT  HAB1  CAB  NAG   110.52  3.000
 JWT  CAI   SAH  OAQ   107.74  3.000
 JWT  CAI   SAH  OAC   108.31  3.000
 JWT  OAQ   SAH  OAC   119.93  3.000
 JWT  CAI   SAH  NAG   107.10  3.000
 JWT  OAC   SAH  NAG   106.47  3.000
 JWT  OAQ   SAH  NAG   106.66  3.000
 JWT  CAR   CAI  CAJ   121.22  3.000
 JWT  CAR   CAI  SAH   119.40  3.000
 JWT  CAJ   CAI  SAH   119.35  3.000
 JWT  HAJ   CAJ  CAK   119.31  3.000
 JWT  HAJ   CAJ  CAI   121.20  3.000
 JWT  CAK   CAJ  CAI   119.49  3.000
 JWT  HAK   CAK  CAT   120.62  3.000
 JWT  HAK   CAK  CAJ   120.80  3.000
 JWT  CAT   CAK  CAJ   118.58  3.000
 JWT  FAM   CAT  CAS   118.69  3.000
 JWT  FAM   CAT  CAK   118.73  3.000
 JWT  CAS   CAT  CAK   122.58  3.000
 JWT  HAS   CAS  CAR   120.77  3.000
 JWT  HAS   CAS  CAT   120.61  3.000
 JWT  CAR   CAS  CAT   118.62  3.000
 JWT  HAR   CAR  CAS   119.42  3.000
 JWT  HAR   CAR  CAI   121.08  3.000
 JWT  CAS   CAR  CAI   119.50  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
 JWT  CONST_01  CAX   CBA  CAZ  CAY     0.00   0.0  0
 JWT  CONST_02  CAX   CAW  CAV  CAY     0.00   0.0  0
 JWT  CONST_03  CAW   CAX  CBA  CAZ     0.00   0.0  0
 JWT  CONST_04  CAW   CAV  CAY  CAZ     0.00   0.0  0
 JWT  CONST_05  CAV   CAW  CAX  CBA     0.00   0.0  0
 JWT  CONST_06  CAV   CAY  CAZ  CBA     0.00   0.0  0
 JWT  CONST_07  CAT   CAK  CAJ  CAI     0.00   0.0  0
 JWT  CONST_08  CAT   CAS  CAR  CAI     0.00   0.0  0
 JWT  CONST_09  CAS   CAR  CAI  CAJ     0.00   0.0  0
 JWT  CONST_10  CAS   CAT  CAK  CAJ     0.00   0.0  0
 JWT  CONST_11  CAR   CAI  CAJ  CAK     0.00   0.0  0
 JWT  CONST_12  CAR   CAS  CAT  CAK     0.00   0.0  0
 JWT  CONST_13  CAE   NAD  CAM  NAN     0.00   0.0  0
 JWT  CONST_14  NAD   CAM  NAN  CAO     0.00   0.0  0
 JWT  CONST_15  CAF   CAO  NAN  CAM     0.00   0.0  0
 JWT  CONST_16  CAF   CAE  NAD  CAM     0.00   0.0  0
 JWT  CONST_17  CAU   CAV  CAY  CAZ   180.00   0.0  0
 JWT  CONST_18  CAU   CAV  CAW  CAX   180.00   0.0  0
 JWT  CONST_19  CAK   CAJ  CAI  SAH   180.00   0.0  0
 JWT  CONST_20  CAS   CAR  CAI  SAH   180.00   0.0  0
 JWT  CONST_21  FAM   CAT  CAK  CAJ   180.00   0.0  0
 JWT  CONST_22  FAM   CAT  CAS  CAR   180.00   0.0  0
 JWT  CONST_23  CAF   CAO  NAN  CAU   180.00   0.0  0
 JWT  CONST_24  NAD   CAM  NAN  CAU   180.00   0.0  0
 JWT  CONST_25  OAL   CAM  NAN  CAO   180.00   0.0  0
 JWT  CONST_26  CAM   NAN  CAO  NAP   180.00   0.0  0
 JWT  CONST_27  OAA   CAE  NAD  CAM   180.00   0.0  0
 JWT  CONST_28  CAE   NAD  CAM  OAL   180.00   0.0  0
 JWT  CONST_29  HBA   CBA  CAZ  CAY   180.00   0.0  0
 JWT  CONST_30  HAW   CAW  CAV  CAY   180.00   0.0  0
 JWT  CONST_31  HAX   CAX  CBA  CAZ   180.00   0.0  0
 JWT  CONST_32  HAY   CAY  CAZ  CBA   180.00   0.0  0
 JWT  CONST_33  HAZ   CAZ  CBA  CAX   180.00   0.0  0
 JWT  CONST_34  HAK   CAK  CAJ  CAI   180.00   0.0  0
 JWT  CONST_35  HAS   CAS  CAR  CAI   180.00   0.0  0
 JWT  CONST_36  HAR   CAR  CAI  CAJ   180.00   0.0  0
 JWT  CONST_37  HAJ   CAJ  CAK  CAT   180.00   0.0  0
 JWT  CONST_38  HAD   NAD  CAM  NAN   180.00   0.0  0
 JWT  CONST_39  NAP   CAO  NAN  CAU     0.00   0.0  0
 JWT  CONST_40  OAL   CAM  NAN  CAU     0.00   0.0  0
 JWT  CONST_42  HAP2  NAP  CAO  NAN   180.00   0.0  0
 JWT  Var_01    NAN   CAU  CAV  CAY    37.10  30.0  2
 JWT  Var_02    CAO   NAN  CAU  CAV    74.40  30.0  3
 JWT  Var_03    CAB   NAG  CAF  CAO  -114.73  30.0  2
 JWT  Var_04    CAI   SAH  NAG  CAF    70.39  30.0  3
 JWT  Var_05    CAJ   CAI  SAH  NAG    85.38  30.0  2
 JWT  Var_06    HAB1  CAB  NAG  CAF   155.65  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
 JWT  plan-1  CAY   0.020
 JWT  plan-1  CAZ   0.020
 JWT  plan-1  CBA   0.020
 JWT  plan-1  CAX   0.020
 JWT  plan-1  CAW   0.020
 JWT  plan-1  CAV   0.020
 JWT  plan-1  CAU   0.020
 JWT  plan-1  HAW   0.020
 JWT  plan-1  HAX   0.020
 JWT  plan-1  HBA   0.020
 JWT  plan-1  HAZ   0.020
 JWT  plan-1  HAY   0.020
 JWT  plan-2  CAU   0.020
 JWT  plan-2  NAN   0.020
 JWT  plan-2  CAO   0.020
 JWT  plan-2  NAP   0.020
 JWT  plan-2  CAM   0.020
 JWT  plan-2  OAL   0.020
 JWT  plan-2  NAD   0.020
 JWT  plan-2  CAE   0.020
 JWT  plan-2  OAA   0.020
 JWT  plan-2  CAF   0.020
 JWT  plan-2  NAG   0.020
 JWT  plan-2  HAP1  0.020
 JWT  plan-2  HAP2  0.020
 JWT  plan-2  HAD   0.020
 JWT  plan-3  SAH   0.020
 JWT  plan-3  CAI   0.020
 JWT  plan-3  CAJ   0.020
 JWT  plan-3  CAK   0.020
 JWT  plan-3  CAT   0.020
 JWT  plan-3  CAS   0.020
 JWT  plan-3  CAR   0.020
 JWT  plan-3  FAM   0.020
 JWT  plan-3  HAJ   0.020
 JWT  plan-3  HAR   0.020
 JWT  plan-3  HAK   0.020
 JWT  plan-3  HAS   0.020

