# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 10:04:40 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4-amino-N-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)Nc3cccc(F)c3
#
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
 X6B  X6B  4-amino-N-(3-fluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide  ligand  41  27  .  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_X6B
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
 X6B  N01   N  N     0  -0.477  -0.3782   0.8784   0.0255
 X6B  N02   N  NH1   0  -0.764  -1.4624  -1.1985  -0.2210
 X6B  N03   N  NH1   0  -0.784   4.1682  -0.3415   0.0308
 X6B  N04   N  NH2   0  -0.832   1.0267   2.7046   0.2249
 X6B  N05   N  NC2   0  -0.879  -7.7383  -0.1607   1.5357
 X6B  C06   C  CR5   0  -0.513   1.9102   0.4408   0.0086
 X6B  C07   C  CR5   0   0.611   0.8867   1.3795   0.0991
 X6B  C08   C  CR5   0   0.366  -0.3712  -0.4097  -0.1199
 X6B  C09   C  CR6   0   0.383  -2.8062  -0.8517  -0.1828
 X6B  C10   C  C     0   0.586   3.3182   0.7302   0.1062
 X6B  C11   C  CR16  0  -0.340  -3.7221  -1.9046  -0.2978
 X6B  C12   C  CR16  0  -0.221  -5.0790  -1.6653  -0.2687
 X6B  C13   C  CR6   0  -0.228  -5.5421  -0.3625  -0.1214
 X6B  C14   C  CR16  0  -0.220  -4.6452   0.6899  -0.0139
 X6B  C15   C  CR16  0  -0.297  -3.2810   0.4545  -0.0430
 X6B  C16   C  CR6   0   0.405   5.5569  -0.3691   0.1216
 X6B  C17   C  CR16  0  -0.372   6.1605  -1.6328   0.1036
 X6B  C18   C  CR16  0  -0.228   7.5347  -1.7585   0.1853
 X6B  C19   C  CR16  0  -0.435   8.3528  -0.6403   0.2870
 X6B  C20   C  CR6   0   0.556   7.7329   0.5913   0.3008
 X6B  C21   C  CR16  0  -0.493   6.3640   0.7658   0.2213
 X6B  O22   O  O     0  -0.501   3.7240   1.8819   0.2549
 X6B  O23   O  OS    0  -0.660  -7.9565  -1.1429  -0.7307
 X6B  O24   O  OS    0  -0.659  -7.5152   1.3212  -0.4417
 X6B  F25   F  F     0  -0.319   8.4930   1.6956   0.3969
 X6B  S26   S  S2    0   0.170   1.1970  -1.1485  -0.1893
 X6B  S27   S  S     0   1.362  -7.2806  -0.0561  -0.0414
 X6B  HN02  H  HNH1  0   0.434  -1.2862  -2.1869  -0.3266
 X6B  HN03  H  HNH1  0   0.416   3.7576  -1.2559  -0.0794
 X6B  HN04  H  HNH2  0   0.400   0.2185   3.2516   0.4667
 X6B  HN0A  H  HNH2  0   0.410   1.9373   3.0825   0.4230
 X6B  HN05  H  HNC2  0   0.416  -7.3203   0.5475   2.1291
 X6B  HN0B  H  HNC2  0   0.415  -7.6156  -1.0861   1.9313
 X6B  H11   H  HCR6  0   0.288  -3.3656  -2.9205  -0.4171
 X6B  H12   H  HCR6  0   0.288  -5.7640  -2.4965  -0.3645
 X6B  H14   H  HCR6  0   0.285  -4.9945   1.7084   0.0902
 X6B  H15   H  HCR6  0   0.306  -2.5976   1.2833   0.0376
 X6B  H17   H  HCR6  0   0.274   5.5453  -2.5211   0.0260
 X6B  H18   H  HCR6  0   0.271   7.9779  -2.7453   0.1708
 X6B  H19   H  HCR6  0   0.277   9.4288  -0.7272   0.3516
 X6B  H21   H  HCR6  0   0.299   5.9522   1.7614   0.2362

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
 X6B  C07  N01   aromatic  1.363  0.020  1.363
 X6B  N01  C08   aromatic  1.296  0.020  1.296
 X6B  C08  N02   single    1.350  0.020  1.350
 X6B  N02  C09   single    1.388  0.020  1.388
 X6B  N02  HN02  single    0.860  0.020  1.020
 X6B  C10  N03   single    1.370  0.020  1.370
 X6B  N03  C16   single    1.392  0.020  1.392
 X6B  N03  HN03  single    0.860  0.020  1.020
 X6B  N04  C07   single    1.338  0.020  1.338
 X6B  N04  HN04  single    0.890  0.020  1.040
 X6B  N04  HN0A  single    0.890  0.020  1.040
 X6B  S27  N05   single    1.646  0.020  1.646
 X6B  N05  HN05  single    0.890  0.020  1.040
 X6B  N05  HN0B  single    0.890  0.020  1.040
 X6B  C07  C06   aromatic  1.392  0.020  1.392
 X6B  C10  C06   single    1.441  0.020  1.441
 X6B  C06  S26   aromatic  1.753  0.020  1.753
 X6B  C08  S26   aromatic  1.735  0.020  1.735
 X6B  C09  C11   aromatic  1.400  0.020  1.400
 X6B  C09  C15   aromatic  1.397  0.020  1.397
 X6B  O22  C10   double    1.230  0.020  1.230
 X6B  C11  C12   aromatic  1.378  0.020  1.378
 X6B  C11  H11   single    0.930  0.020  1.080
 X6B  C12  C13   aromatic  1.391  0.020  1.391
 X6B  C12  H12   single    0.930  0.020  1.080
 X6B  C14  C13   aromatic  1.387  0.020  1.387
 X6B  C13  S27   single    1.767  0.020  1.767
 X6B  C15  C14   aromatic  1.385  0.020  1.385
 X6B  C14  H14   single    0.930  0.020  1.080
 X6B  C15  H15   single    0.930  0.020  1.080
 X6B  C21  C16   aromatic  1.396  0.020  1.396
 X6B  C16  C17   aromatic  1.401  0.020  1.401
 X6B  C17  C18   aromatic  1.382  0.020  1.382
 X6B  C17  H17   single    0.930  0.020  1.080
 X6B  C19  C18   aromatic  1.389  0.020  1.389
 X6B  C18  H18   single    0.930  0.020  1.080
 X6B  C20  C19   aromatic  1.379  0.020  1.379
 X6B  C19  H19   single    0.930  0.020  1.080
 X6B  F25  C20   single    1.344  0.020  1.344
 X6B  C21  C20   aromatic  1.382  0.020  1.382
 X6B  C21  H21   single    0.930  0.020  1.080
 X6B  O23  S27   double    1.454  0.020  1.454
 X6B  S27  O24   double    1.453  0.020  1.453

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
 X6B  C08   N01  C07   111.50  3.000
 X6B  HN02  N02  C09   114.61  3.000
 X6B  HN02  N02  C08   116.02  3.000
 X6B  C09   N02  C08   129.36  3.000
 X6B  HN03  N03  C16   113.29  3.000
 X6B  HN03  N03  C10   117.56  3.000
 X6B  C16   N03  C10   129.12  3.000
 X6B  HN0A  N04  HN04  118.43  3.000
 X6B  HN0A  N04  C07   119.03  3.000
 X6B  HN04  N04  C07   118.51  3.000
 X6B  HN0B  N05  HN05  111.05  3.000
 X6B  HN0B  N05  S27   113.47  3.000
 X6B  HN05  N05  S27   113.69  3.000
 X6B  S26   C06  C10   125.97  3.000
 X6B  S26   C06  C07   108.64  3.000
 X6B  C10   C06  C07   125.37  3.000
 X6B  C06   C07  N04   126.66  3.000
 X6B  C06   C07  N01   115.54  3.000
 X6B  N04   C07  N01   117.79  3.000
 X6B  S26   C08  N02   118.60  3.000
 X6B  S26   C08  N01   115.63  3.000
 X6B  N02   C08  N01   125.77  3.000
 X6B  C15   C09  C11   119.28  3.000
 X6B  C15   C09  N02   124.43  3.000
 X6B  C11   C09  N02   116.29  3.000
 X6B  O22   C10  C06   121.24  3.000
 X6B  O22   C10  N03   122.30  3.000
 X6B  C06   C10  N03   116.45  3.000
 X6B  H11   C11  C12   119.28  3.000
 X6B  H11   C11  C09   119.94  3.000
 X6B  C12   C11  C09   120.78  3.000
 X6B  H12   C12  C13   121.24  3.000
 X6B  H12   C12  C11   119.23  3.000
 X6B  C13   C12  C11   119.53  3.000
 X6B  S27   C13  C14   120.07  3.000
 X6B  S27   C13  C12   119.66  3.000
 X6B  C14   C13  C12   120.25  3.000
 X6B  H14   C14  C15   118.70  3.000
 X6B  H14   C14  C13   120.87  3.000
 X6B  C15   C14  C13   120.43  3.000
 X6B  H15   C15  C14   119.51  3.000
 X6B  H15   C15  C09   120.75  3.000
 X6B  C14   C15  C09   119.74  3.000
 X6B  C21   C16  C17   119.03  3.000
 X6B  C17   C16  N03   116.55  3.000
 X6B  C21   C16  N03   124.42  3.000
 X6B  H17   C17  C18   119.62  3.000
 X6B  H17   C17  C16   119.73  3.000
 X6B  C18   C17  C16   120.64  3.000
 X6B  H18   C18  C19   119.60  3.000
 X6B  H18   C18  C17   119.30  3.000
 X6B  C19   C18  C17   121.10  3.000
 X6B  H19   C19  C20   121.23  3.000
 X6B  H19   C19  C18   121.71  3.000
 X6B  C20   C19  C18   117.06  3.000
 X6B  F25   C20  C21   117.42  3.000
 X6B  C21   C20  C19   123.88  3.000
 X6B  F25   C20  C19   118.71  3.000
 X6B  H21   C21  C20   119.62  3.000
 X6B  H21   C21  C16   122.08  3.000
 X6B  C20   C21  C16   118.29  3.000
 X6B  C08   S26  C06    88.69  3.000
 X6B  O24   S27  O23   120.19  3.000
 X6B  O24   S27  C13   108.10  3.000
 X6B  O23   S27  C13   107.84  3.000
 X6B  O24   S27  N05   106.22  3.000
 X6B  O23   S27  N05   106.11  3.000
 X6B  C13   S27  N05   107.82  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
 X6B  CONST_01  S26   C06  C07  N01     0.00   0.0  0
 X6B  CONST_02  C06   S26  C08  N01     0.00   0.0  0
 X6B  CONST_03  C08   N01  C07  C06     0.00   0.0  0
 X6B  CONST_04  S26   C08  N01  C07     0.00   0.0  0
 X6B  CONST_05  C08   S26  C06  C07     0.00   0.0  0
 X6B  CONST_06  C13   C12  C11  C09     0.00   0.0  0
 X6B  CONST_07  C13   C14  C15  C09     0.00   0.0  0
 X6B  CONST_08  C14   C15  C09  C11     0.00   0.0  0
 X6B  CONST_09  C14   C13  C12  C11     0.00   0.0  0
 X6B  CONST_10  C15   C09  C11  C12     0.00   0.0  0
 X6B  CONST_11  C15   C14  C13  C12     0.00   0.0  0
 X6B  CONST_12  C19   C20  C21  C16     0.00   0.0  0
 X6B  CONST_13  C19   C18  C17  C16     0.00   0.0  0
 X6B  CONST_14  C20   C21  C16  C17     0.00   0.0  0
 X6B  CONST_15  C20   C19  C18  C17     0.00   0.0  0
 X6B  CONST_16  C21   C16  C17  C18     0.00   0.0  0
 X6B  CONST_17  C21   C20  C19  C18     0.00   0.0  0
 X6B  CONST_18  C10   C06  C07  N01   180.00   0.0  0
 X6B  CONST_19  C07   N01  C08  N02   180.00   0.0  0
 X6B  CONST_20  C06   S26  C08  N02   180.00   0.0  0
 X6B  CONST_21  C12   C11  C09  N02   180.00   0.0  0
 X6B  CONST_22  C14   C15  C09  N02   180.00   0.0  0
 X6B  CONST_23  C20   C21  C16  N03   180.00   0.0  0
 X6B  CONST_24  C18   C17  C16  N03   180.00   0.0  0
 X6B  CONST_25  C08   N01  C07  N04   180.00   0.0  0
 X6B  CONST_26  S26   C06  C07  N04   180.00   0.0  0
 X6B  CONST_27  C10   C06  S26  C08   180.00   0.0  0
 X6B  CONST_28  S27   C13  C12  C11   180.00   0.0  0
 X6B  CONST_29  S27   C13  C14  C15   180.00   0.0  0
 X6B  CONST_30  F25   C20  C21  C16   180.00   0.0  0
 X6B  CONST_31  F25   C20  C19  C18   180.00   0.0  0
 X6B  CONST_32  H12   C12  C11  C09   180.00   0.0  0
 X6B  CONST_33  H14   C14  C15  C09   180.00   0.0  0
 X6B  CONST_34  H15   C15  C09  C11   180.00   0.0  0
 X6B  CONST_35  H11   C11  C12  C13   180.00   0.0  0
 X6B  CONST_36  H18   C18  C17  C16   180.00   0.0  0
 X6B  CONST_37  H21   C21  C16  C17   180.00   0.0  0
 X6B  CONST_38  H19   C19  C18  C17   180.00   0.0  0
 X6B  CONST_39  H17   C17  C18  C19   180.00   0.0  0
 X6B  CONST_40  C16   N03  C10  C06   180.00   0.0  0
 X6B  CONST_41  C21   C16  N03  C10     0.00   0.0  0
 X6B  CONST_42  C17   C16  N03  C10   180.00   0.0  0
 X6B  CONST_43  HN04  N04  C07  N01     0.00   0.0  0
 X6B  CONST_44  HN0A  N04  C07  N01   180.00   0.0  0
 X6B  CONST_45  HN03  N03  C16  C17     0.00   0.0  0
 X6B  CONST_46  O22   C10  N03  C16     0.00   0.0  0
 X6B  Var_01    C09   N02  C08  N01    -0.73  30.0  2
 X6B  Var_02    C11   C09  N02  C08  -179.18  30.0  2
 X6B  Var_03    C07   C06  C10  N03   178.12  30.0  2
 X6B  Var_04    C12   C13  S27  N05    88.84  30.0  2
 X6B  Var_05    HN05  N05  S27  C13    64.09  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
 X6B  plan-1  N01   0.020
 X6B  plan-1  N02   0.020
 X6B  plan-1  N04   0.020
 X6B  plan-1  C06   0.020
 X6B  plan-1  C07   0.020
 X6B  plan-1  C08   0.020
 X6B  plan-1  C10   0.020
 X6B  plan-1  S26   0.020
 X6B  plan-2  N02   0.020
 X6B  plan-2  C09   0.020
 X6B  plan-2  C11   0.020
 X6B  plan-2  C12   0.020
 X6B  plan-2  C13   0.020
 X6B  plan-2  C14   0.020
 X6B  plan-2  C15   0.020
 X6B  plan-2  S27   0.020
 X6B  plan-2  H11   0.020
 X6B  plan-2  H12   0.020
 X6B  plan-2  H14   0.020
 X6B  plan-2  H15   0.020
 X6B  plan-3  N03   0.020
 X6B  plan-3  C16   0.020
 X6B  plan-3  C17   0.020
 X6B  plan-3  C18   0.020
 X6B  plan-3  C19   0.020
 X6B  plan-3  C20   0.020
 X6B  plan-3  C21   0.020
 X6B  plan-3  F25   0.020
 X6B  plan-3  H17   0.020
 X6B  plan-3  H18   0.020
 X6B  plan-3  H19   0.020
 X6B  plan-3  H21   0.020
 X6B  plan-4  N03   0.020
 X6B  plan-4  C06   0.020
 X6B  plan-4  C10   0.020
 X6B  plan-4  C16   0.020
 X6B  plan-4  O22   0.020
 X6B  plan-4  HN03  0.020
 X6B  plan-5  N04   0.020
 X6B  plan-5  C07   0.020
 X6B  plan-5  HN04  0.020
 X6B  plan-5  HN0A  0.020

