# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:23:30 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cccnc3
#
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
 X40  X40  4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide  ligand  38  25  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X40
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
 X40  N01   N  N     0  -0.479   0.4796   1.1809  -0.0483
 X40  N02   N  NH1   0  -0.762  -0.4780  -0.9390   0.2986
 X40  N03   N  N     0  -0.400   7.2626  -0.6582   0.8074
 X40  N04   N  NH2   0  -0.822   1.7932   3.0607  -0.3337
 X40  N05   N  NC2   0  -0.887  -6.7216  -1.0356  -1.3202
 X40  C06   C  CR5   0  -0.475   2.7954   0.8663  -0.0514
 X40  C07   C  CR5   0   0.621   1.7091   1.7470  -0.1520
 X40  C08   C  CR5   0   0.364   0.5675  -0.1008   0.1522
 X40  C09   C  CR6   0   0.383  -1.8394  -0.6735   0.2222
 X40  C10   C  C     0   0.369   4.1691   1.2224  -0.1129
 X40  C11   C  CR6   0  -0.132   5.1901   0.1336  -0.0948
 X40  C12   C  CR16  0  -0.179   5.1298  -0.9640  -0.9460
 X40  C13   C  CR16  0  -0.315   6.1517  -1.8992  -0.9058
 X40  C14   C  CR16  0  -0.059   7.1904  -1.7050  -0.0091
 X40  C15   C  CR16  0  -0.070   6.2917   0.2407   0.7519
 X40  C16   C  CR16  0  -0.295  -2.3838   0.5798  -0.0584
 X40  C17   C  CR16  0  -0.224  -3.7600   0.7312  -0.1253
 X40  C18   C  CR6   0  -0.228  -4.5943  -0.3532   0.0855
 X40  C19   C  CR16  0  -0.203  -4.0615  -1.6065   0.3733
 X40  C20   C  CR16  0  -0.341  -2.6956  -1.7626   0.4380
 X40  O21   O  O     0  -0.460   4.5470   2.3951  -0.1718
 X40  O22   O  OS    0  -0.654  -6.6278   1.2656  -0.1281
 X40  O23   O  OS    0  -0.669  -6.9574  -0.8623   1.1414
 X40  S24   S  S2    0   0.185   2.1742  -0.7521   0.2273
 X40  S25   S  S     0   1.361  -6.3449  -0.1556   0.0252
 X40  HN02  H  HNH1  0   0.435  -0.2476  -1.9051   0.4800
 X40  HN04  H  HNH2  0   0.407   0.9582   3.6021  -0.4756
 X40  HN0A  H  HNH2  0   0.416   2.6927   3.4983  -0.4393
 X40  HN05  H  HNC2  0   0.419  -7.7003  -1.3075  -1.3288
 X40  HN0B  H  HNC2  0   0.415  -6.4795  -0.5592  -2.1828
 X40  H12   H  HCR6  0   0.286   4.3169  -1.0790  -1.6524
 X40  H13   H  HCR6  0   0.280   6.1479  -2.7593  -1.5602
 X40  H14   H  HCR6  0   0.272   8.0019  -2.4213   0.0492
 X40  H15   H  HCR6  0   0.270   6.3775   1.0883   1.4231
 X40  H16   H  HCR6  0   0.306  -1.7479   1.4336  -0.2235
 X40  H17   H  HCR6  0   0.285  -4.1663   1.7081  -0.3472
 X40  H19   H  HCR6  0   0.289  -4.7015  -2.4623   0.5416
 X40  H20   H  HCR6  0   0.290  -2.2826  -2.7384   0.6619

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
 X40  C07  N01   aromatic  1.357  0.020  1.357
 X40  N01  C08   aromatic  1.300  0.020  1.300
 X40  C08  N02   single    1.348  0.020  1.348
 X40  N02  C09   single    1.389  0.020  1.389
 X40  N02  HN02  single    0.860  0.020  1.020
 X40  C15  N03   aromatic  1.324  0.020  1.324
 X40  N03  C14   aromatic  1.329  0.020  1.329
 X40  N04  C07   single    1.329  0.020  1.329
 X40  N04  HN04  single    0.860  0.020  1.020
 X40  N04  HN0A  single    0.860  0.020  1.020
 X40  S25  N05   single    1.651  0.020  1.651
 X40  N05  HN05  single    0.890  0.020  1.040
 X40  N05  HN0B  single    0.890  0.020  1.040
 X40  C07  C06   aromatic  1.402  0.020  1.402
 X40  C10  C06   single    1.420  0.020  1.420
 X40  C06  S24   aromatic  1.756  0.020  1.756
 X40  C08  S24   aromatic  1.735  0.020  1.735
 X40  C09  C20   aromatic  1.402  0.020  1.402
 X40  C09  C16   aromatic  1.395  0.020  1.395
 X40  O21  C10   double    1.234  0.020  1.234
 X40  C10  C11   single    1.493  0.020  1.493
 X40  C11  C15   aromatic  1.394  0.020  1.394
 X40  C11  C12   aromatic  1.390  0.020  1.390
 X40  C12  C13   aromatic  1.386  0.020  1.386
 X40  C12  H12   single    0.930  0.020  1.080
 X40  C13  C14   aromatic  1.386  0.020  1.386
 X40  C13  H13   single    0.930  0.020  1.080
 X40  C14  H14   single    0.930  0.020  1.080
 X40  C15  H15   single    0.930  0.020  1.080
 X40  C16  C17   aromatic  1.386  0.020  1.386
 X40  C16  H16   single    0.930  0.020  1.080
 X40  C17  C18   aromatic  1.384  0.020  1.384
 X40  C17  H17   single    0.930  0.020  1.080
 X40  C19  C18   aromatic  1.392  0.020  1.392
 X40  C18  S25   single    1.763  0.020  1.763
 X40  C20  C19   aromatic  1.376  0.020  1.376
 X40  C19  H19   single    0.930  0.020  1.080
 X40  C20  H20   single    0.930  0.020  1.080
 X40  O22  S25   double    1.457  0.020  1.457
 X40  S25  O23   double    1.456  0.020  1.456

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
 X40  C08   N01  C07   111.20  3.000
 X40  HN02  N02  C09   114.61  3.000
 X40  HN02  N02  C08   115.94  3.000
 X40  C09   N02  C08   129.44  3.000
 X40  C15   N03  C14   117.96  3.000
 X40  HN0A  N04  HN04  119.59  3.000
 X40  HN0A  N04  C07   120.07  3.000
 X40  HN04  N04  C07   119.94  3.000
 X40  HN0B  N05  HN05  110.39  3.000
 X40  HN0B  N05  S25   112.83  3.000
 X40  HN05  N05  S25   111.68  3.000
 X40  S24   C06  C10   125.46  3.000
 X40  S24   C06  C07   108.44  3.000
 X40  C10   C06  C07   126.07  3.000
 X40  C06   C07  N04   125.57  3.000
 X40  C06   C07  N01   115.74  3.000
 X40  N04   C07  N01   118.69  3.000
 X40  S24   C08  N02   118.69  3.000
 X40  S24   C08  N01   116.05  3.000
 X40  N02   C08  N01   125.26  3.000
 X40  C20   C09  C16   119.37  3.000
 X40  C16   C09  N02   124.42  3.000
 X40  C20   C09  N02   116.20  3.000
 X40  O21   C10  C11   118.98  3.000
 X40  C11   C10  C06   118.56  3.000
 X40  O21   C10  C06   122.46  3.000
 X40  C15   C11  C12   117.84  3.000
 X40  C12   C11  C10   122.60  3.000
 X40  C15   C11  C10   119.47  3.000
 X40  H12   C12  C13   120.05  3.000
 X40  H12   C12  C11   121.05  3.000
 X40  C13   C12  C11   118.88  3.000
 X40  H13   C13  C14   120.39  3.000
 X40  H13   C13  C12   121.12  3.000
 X40  C14   C13  C12   118.48  3.000
 X40  H14   C14  C13   120.22  3.000
 X40  H14   C14  N03   116.52  3.000
 X40  C13   C14  N03   123.26  3.000
 X40  H15   C15  C11   119.91  3.000
 X40  H15   C15  N03   116.52  3.000
 X40  C11   C15  N03   123.57  3.000
 X40  H16   C16  C17   119.48  3.000
 X40  H16   C16  C09   120.83  3.000
 X40  C17   C16  C09   119.69  3.000
 X40  H17   C17  C18   120.84  3.000
 X40  H17   C17  C16   118.80  3.000
 X40  C18   C17  C16   120.36  3.000
 X40  S25   C18  C19   119.22  3.000
 X40  S25   C18  C17   120.37  3.000
 X40  C19   C18  C17   120.41  3.000
 X40  H19   C19  C20   119.34  3.000
 X40  H19   C19  C18   121.20  3.000
 X40  C20   C19  C18   119.45  3.000
 X40  H20   C20  C19   119.36  3.000
 X40  H20   C20  C09   119.92  3.000
 X40  C19   C20  C09   120.71  3.000
 X40  C08   S24  C06    88.56  3.000
 X40  O23   S25  O22   118.18  3.000
 X40  O23   S25  C18   109.70  3.000
 X40  O22   S25  C18   107.80  3.000
 X40  O23   S25  N05   105.66  3.000
 X40  O22   S25  N05   112.94  3.000
 X40  C18   S25  N05   101.23  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
 X40  CONST_01  S24   C06  C07  N01     0.00   0.0  0
 X40  CONST_02  C06   S24  C08  N01     0.00   0.0  0
 X40  CONST_03  C12   C11  C15  N03     0.00   0.0  0
 X40  CONST_04  C12   C13  C14  N03     0.00   0.0  0
 X40  CONST_05  C08   N01  C07  C06     0.00   0.0  0
 X40  CONST_06  S24   C08  N01  C07     0.00   0.0  0
 X40  CONST_07  C08   S24  C06  C07     0.00   0.0  0
 X40  CONST_08  C18   C19  C20  C09     0.00   0.0  0
 X40  CONST_09  C18   C17  C16  C09     0.00   0.0  0
 X40  CONST_10  C14   N03  C15  C11     0.00   0.0  0
 X40  CONST_11  C14   C13  C12  C11     0.00   0.0  0
 X40  CONST_12  C15   C11  C12  C13     0.00   0.0  0
 X40  CONST_13  C15   N03  C14  C13     0.00   0.0  0
 X40  CONST_14  C19   C20  C09  C16     0.00   0.0  0
 X40  CONST_15  C19   C18  C17  C16     0.00   0.0  0
 X40  CONST_16  C20   C09  C16  C17     0.00   0.0  0
 X40  CONST_17  C20   C19  C18  C17     0.00   0.0  0
 X40  CONST_18  C10   C06  C07  N01   180.00   0.0  0
 X40  CONST_19  C07   N01  C08  N02   180.00   0.0  0
 X40  CONST_20  C06   S24  C08  N02   180.00   0.0  0
 X40  CONST_21  C19   C20  C09  N02   180.00   0.0  0
 X40  CONST_22  C17   C16  C09  N02   180.00   0.0  0
 X40  CONST_23  C10   C11  C15  N03   180.00   0.0  0
 X40  CONST_24  C08   N01  C07  N04   180.00   0.0  0
 X40  CONST_25  S24   C06  C07  N04   180.00   0.0  0
 X40  CONST_26  C10   C06  S24  C08   180.00   0.0  0
 X40  CONST_27  C13   C12  C11  C10   180.00   0.0  0
 X40  CONST_28  S25   C18  C17  C16   180.00   0.0  0
 X40  CONST_29  S25   C18  C19  C20   180.00   0.0  0
 X40  CONST_30  H13   C13  C14  N03   180.00   0.0  0
 X40  CONST_31  H19   C19  C20  C09   180.00   0.0  0
 X40  CONST_32  H17   C17  C16  C09   180.00   0.0  0
 X40  CONST_33  H15   C15  C11  C12   180.00   0.0  0
 X40  CONST_34  H14   C14  C13  C12   180.00   0.0  0
 X40  CONST_35  H12   C12  C13  C14   180.00   0.0  0
 X40  CONST_36  H20   C20  C09  C16   180.00   0.0  0
 X40  CONST_37  H16   C16  C17  C18   180.00   0.0  0
 X40  CONST_38  HN04  N04  C07  N01     0.00   0.0  0
 X40  CONST_39  HN0A  N04  C07  N01   180.00   0.0  0
 X40  Var_01    C09   N02  C08  N01     2.83  30.0  2
 X40  Var_02    C15   C11  C10  C06  -133.08  30.0  2
 X40  Var_03    C11   C10  C06  C07  -175.23  30.0  3
 X40  Var_04    C20   C09  N02  C08  -179.26  30.0  2
 X40  Var_05    C17   C18  S25  N05   113.13  30.0  2
 X40  Var_06    HN05  N05  S25  C18   159.75  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
 X40  plan-1  N01   0.020
 X40  plan-1  N02   0.020
 X40  plan-1  N04   0.020
 X40  plan-1  C06   0.020
 X40  plan-1  C07   0.020
 X40  plan-1  C08   0.020
 X40  plan-1  C10   0.020
 X40  plan-1  S24   0.020
 X40  plan-2  N02   0.020
 X40  plan-2  C09   0.020
 X40  plan-2  C16   0.020
 X40  plan-2  C17   0.020
 X40  plan-2  C18   0.020
 X40  plan-2  C19   0.020
 X40  plan-2  C20   0.020
 X40  plan-2  S25   0.020
 X40  plan-2  H16   0.020
 X40  plan-2  H17   0.020
 X40  plan-2  H19   0.020
 X40  plan-2  H20   0.020
 X40  plan-3  N03   0.020
 X40  plan-3  C10   0.020
 X40  plan-3  C11   0.020
 X40  plan-3  C12   0.020
 X40  plan-3  C13   0.020
 X40  plan-3  C14   0.020
 X40  plan-3  C15   0.020
 X40  plan-3  H12   0.020
 X40  plan-3  H13   0.020
 X40  plan-3  H14   0.020
 X40  plan-3  H15   0.020
 X40  plan-4  N04   0.020
 X40  plan-4  C07   0.020
 X40  plan-4  HN04  0.020
 X40  plan-4  HN0A  0.020
 X40  plan-5  C06   0.020
 X40  plan-5  C10   0.020
 X40  plan-5  C11   0.020
 X40  plan-5  O21   0.020

