# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 06:22:20 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)[S](N)(=O)=O)nc2N
#
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
 26Z  26Z  4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide  ligand  41  26  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_26Z
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
 26Z  N01   N  N     0  -0.480   0.2142   1.2983  -0.1846
 26Z  N02   N  NH1   0  -0.762  -0.6531  -0.7996   0.4314
 26Z  N03   N  NH2   0  -0.825   1.4448   3.1809  -0.7138
 26Z  N04   N  NH2   0  -0.861   5.9913  -2.8237  -1.3043
 26Z  N05   N  NC2   0  -0.887  -6.8676  -1.2537  -1.2033
 26Z  C06   C  CR5   0  -0.477   2.5419   1.0830  -0.1669
 26Z  C07   C  CR5   0   0.616   1.4195   1.8968  -0.3688
 26Z  C08   C  CR5   0   0.361   0.3575   0.0565   0.1737
 26Z  C09   C  CR6   0   0.384  -2.0236  -0.6006   0.3364
 26Z  C10   C  C     0   0.365   3.9015   1.4972  -0.2456
 26Z  C11   C  CR6   0  -0.022   4.9752   0.4809  -0.0339
 26Z  C12   C  CR16  0  -0.323   6.0226   0.7760   0.8354
 26Z  C13   C  CR16  0  -0.239   7.0243  -0.1656   1.0212
 26Z  C14   C  CR16  0  -0.326   7.0091  -1.3711   0.3386
 26Z  C15   C  CR6   0   0.329   5.9774  -1.6658  -0.5608
 26Z  C16   C  CR16  0  -0.367   4.9561  -0.7229  -0.7284
 26Z  C17   C  CR16  0  -0.295  -2.6215   0.5872  -0.0868
 26Z  C18   C  CR16  0  -0.223  -4.0028   0.6742  -0.1569
 26Z  C19   C  CR6   0  -0.230  -4.7913  -0.4095   0.1910
 26Z  C20   C  CR16  0  -0.205  -4.2060  -1.5966   0.6212
 26Z  C21   C  CR16  0  -0.342  -2.8343  -1.6878   0.6919
 26Z  O22   O  O     0  -0.467   4.2130   2.6717  -0.4623
 26Z  O23   O  OS    0  -0.654  -6.8946   1.1017  -0.1182
 26Z  O24   O  OS    0  -0.669  -7.1427  -0.9779   1.2457
 26Z  S25   S  S2    0   0.184   1.9899  -0.5140   0.3105
 26Z  S26   S  S     0   1.361  -6.5475  -0.2962   0.1042
 26Z  HN02  H  HNH1  0   0.433  -0.3814  -1.7257   0.7278
 26Z  HN03  H  HNH2  0   0.406   0.5850   3.6767  -0.8722
 26Z  HN0A  H  HNH2  0   0.415   2.3245   3.6465  -0.8586
 26Z  HN04  H  HNH2  0   0.381   6.5468  -3.5777  -0.9335
 26Z  HN0B  H  HNH2  0   0.381   5.0966  -3.1439  -1.6384
 26Z  HN05  H  HNC2  0   0.415  -6.6202  -0.8127  -2.0832
 26Z  HN0C  H  HNC2  0   0.419  -7.8386  -1.5518  -1.2205
 26Z  H12   H  HCR6  0   0.250   6.0426   1.7142   1.3737
 26Z  H13   H  HCR6  0   0.257   7.8334   0.0390   1.7109
 26Z  H14   H  HCR6  0   0.261   7.8037  -2.0910   0.4957
 26Z  H16   H  HCR6  0   0.268   4.1655  -0.9290  -1.4418
 26Z  H17   H  HCR6  0   0.305  -2.0236   1.4403  -0.3608
 26Z  H18   H  HCR6  0   0.285  -4.4487   1.6008  -0.4902
 26Z  H20   H  HCR6  0   0.289  -4.8082  -2.4505   0.9012
 26Z  H21   H  HCR6  0   0.290  -2.3811  -2.6117   1.0292

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
 26Z  C07  N01   aromatic  1.358  0.020  1.358
 26Z  N01  C08   aromatic  1.300  0.020  1.300
 26Z  C08  N02   single    1.349  0.020  1.349
 26Z  N02  C09   single    1.388  0.020  1.388
 26Z  N02  HN02  single    0.860  0.020  1.020
 26Z  N03  C07   single    1.330  0.020  1.330
 26Z  N03  HN03  single    0.860  0.020  1.020
 26Z  N03  HN0A  single    0.860  0.020  1.020
 26Z  C15  N04   single    1.376  0.020  1.376
 26Z  N04  HN04  single    0.890  0.020  1.040
 26Z  N04  HN0B  single    0.890  0.020  1.040
 26Z  S26  N05   single    1.652  0.020  1.652
 26Z  N05  HN05  single    0.890  0.020  1.040
 26Z  N05  HN0C  single    0.890  0.020  1.040
 26Z  C07  C06   aromatic  1.401  0.020  1.401
 26Z  C10  C06   single    1.423  0.020  1.423
 26Z  C06  S25   aromatic  1.756  0.020  1.756
 26Z  C08  S25   aromatic  1.735  0.020  1.735
 26Z  C09  C21   aromatic  1.402  0.020  1.402
 26Z  C09  C17   aromatic  1.395  0.020  1.395
 26Z  O22  C10   double    1.234  0.020  1.234
 26Z  C10  C11   single    1.493  0.020  1.493
 26Z  C11  C12   aromatic  1.393  0.020  1.393
 26Z  C11  C16   aromatic  1.390  0.020  1.390
 26Z  C12  C13   aromatic  1.387  0.020  1.387
 26Z  C12  H12   single    0.930  0.020  1.080
 26Z  C13  C14   aromatic  1.385  0.020  1.385
 26Z  C13  H13   single    0.930  0.020  1.080
 26Z  C15  C14   aromatic  1.400  0.020  1.400
 26Z  C14  H14   single    0.930  0.020  1.080
 26Z  C16  C15   aromatic  1.400  0.020  1.400
 26Z  C16  H16   single    0.930  0.020  1.080
 26Z  C17  C18   aromatic  1.386  0.020  1.386
 26Z  C17  H17   single    0.930  0.020  1.080
 26Z  C18  C19   aromatic  1.385  0.020  1.385
 26Z  C18  H18   single    0.930  0.020  1.080
 26Z  C20  C19   aromatic  1.392  0.020  1.392
 26Z  C19  S26   single    1.762  0.020  1.762
 26Z  C21  C20   aromatic  1.377  0.020  1.377
 26Z  C20  H20   single    0.930  0.020  1.080
 26Z  C21  H21   single    0.930  0.020  1.080
 26Z  O23  S26   double    1.457  0.020  1.457
 26Z  S26  O24   double    1.457  0.020  1.457

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
 26Z  C08   N01  C07   111.12  3.000
 26Z  HN02  N02  C09   114.67  3.000
 26Z  HN02  N02  C08   115.88  3.000
 26Z  C09   N02  C08   129.45  3.000
 26Z  HN0A  N03  HN03  119.81  3.000
 26Z  HN0A  N03  C07   120.07  3.000
 26Z  HN03  N03  C07   120.06  3.000
 26Z  HN0B  N04  HN04  111.96  3.000
 26Z  HN0B  N04  C15   115.95  3.000
 26Z  HN04  N04  C15   115.88  3.000
 26Z  HN0C  N05  HN05  110.23  3.000
 26Z  HN0C  N05  S26   111.63  3.000
 26Z  HN05  N05  S26   112.78  3.000
 26Z  S25   C06  C10   125.45  3.000
 26Z  S25   C06  C07   108.40  3.000
 26Z  C10   C06  C07   126.03  3.000
 26Z  C06   C07  N03   125.66  3.000
 26Z  C06   C07  N01   115.81  3.000
 26Z  N03   C07  N01   118.53  3.000
 26Z  S25   C08  N02   118.75  3.000
 26Z  S25   C08  N01   116.07  3.000
 26Z  N02   C08  N01   125.17  3.000
 26Z  C21   C09  C17   119.28  3.000
 26Z  C17   C09  N02   124.46  3.000
 26Z  C21   C09  N02   116.25  3.000
 26Z  O22   C10  C11   119.40  3.000
 26Z  C11   C10  C06   118.74  3.000
 26Z  O22   C10  C06   121.84  3.000
 26Z  C16   C11  C12   120.38  3.000
 26Z  C16   C11  C10   120.57  3.000
 26Z  C12   C11  C10   119.01  3.000
 26Z  H12   C12  C13   120.57  3.000
 26Z  H12   C12  C11   120.54  3.000
 26Z  C13   C12  C11   118.87  3.000
 26Z  H13   C13  C14   119.11  3.000
 26Z  H13   C13  C12   119.78  3.000
 26Z  C14   C13  C12   121.11  3.000
 26Z  H14   C14  C15   119.57  3.000
 26Z  H14   C14  C13   119.91  3.000
 26Z  C15   C14  C13   120.52  3.000
 26Z  C16   C15  C14   118.21  3.000
 26Z  C16   C15  N04   120.62  3.000
 26Z  C14   C15  N04   121.12  3.000
 26Z  H16   C16  C15   118.85  3.000
 26Z  H16   C16  C11   120.21  3.000
 26Z  C15   C16  C11   120.89  3.000
 26Z  H17   C17  C18   119.38  3.000
 26Z  H17   C17  C09   120.89  3.000
 26Z  C18   C17  C09   119.73  3.000
 26Z  H18   C18  C19   120.89  3.000
 26Z  H18   C18  C17   118.73  3.000
 26Z  C19   C18  C17   120.38  3.000
 26Z  S26   C19  C20   119.29  3.000
 26Z  S26   C19  C18   120.33  3.000
 26Z  C20   C19  C18   120.38  3.000
 26Z  H20   C20  C21   119.28  3.000
 26Z  H20   C20  C19   121.28  3.000
 26Z  C21   C20  C19   119.44  3.000
 26Z  H21   C21  C20   119.32  3.000
 26Z  H21   C21  C09   119.90  3.000
 26Z  C20   C21  C09   120.78  3.000
 26Z  C08   S25  C06    88.58  3.000
 26Z  O24   S26  O23   118.11  3.000
 26Z  O24   S26  C19   109.79  3.000
 26Z  O23   S26  C19   107.85  3.000
 26Z  O24   S26  N05   105.65  3.000
 26Z  O23   S26  N05   112.89  3.000
 26Z  C19   S26  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
 26Z  CONST_01  S25   C06  C07  N01     0.00   0.0  0
 26Z  CONST_02  C06   S25  C08  N01     0.00   0.0  0
 26Z  CONST_03  C08   N01  C07  C06     0.00   0.0  0
 26Z  CONST_04  S25   C08  N01  C07     0.00   0.0  0
 26Z  CONST_05  C08   S25  C06  C07     0.00   0.0  0
 26Z  CONST_06  C19   C20  C21  C09     0.00   0.0  0
 26Z  CONST_07  C19   C18  C17  C09     0.00   0.0  0
 26Z  CONST_08  C14   C13  C12  C11     0.00   0.0  0
 26Z  CONST_09  C14   C15  C16  C11     0.00   0.0  0
 26Z  CONST_10  C15   C16  C11  C12     0.00   0.0  0
 26Z  CONST_11  C15   C14  C13  C12     0.00   0.0  0
 26Z  CONST_12  C16   C11  C12  C13     0.00   0.0  0
 26Z  CONST_13  C16   C15  C14  C13     0.00   0.0  0
 26Z  CONST_14  C20   C21  C09  C17     0.00   0.0  0
 26Z  CONST_15  C20   C19  C18  C17     0.00   0.0  0
 26Z  CONST_16  C21   C09  C17  C18     0.00   0.0  0
 26Z  CONST_17  C21   C20  C19  C18     0.00   0.0  0
 26Z  CONST_18  C10   C06  C07  N01   180.00   0.0  0
 26Z  CONST_19  C07   N01  C08  N02   180.00   0.0  0
 26Z  CONST_20  C06   S25  C08  N02   180.00   0.0  0
 26Z  CONST_21  C20   C21  C09  N02   180.00   0.0  0
 26Z  CONST_22  C18   C17  C09  N02   180.00   0.0  0
 26Z  CONST_23  C08   N01  C07  N03   180.00   0.0  0
 26Z  CONST_24  S25   C06  C07  N03   180.00   0.0  0
 26Z  CONST_25  C13   C14  C15  N04   180.00   0.0  0
 26Z  CONST_26  C11   C16  C15  N04   180.00   0.0  0
 26Z  CONST_27  C10   C06  S25  C08   180.00   0.0  0
 26Z  CONST_28  C13   C12  C11  C10   180.00   0.0  0
 26Z  CONST_29  C15   C16  C11  C10   180.00   0.0  0
 26Z  CONST_30  S26   C19  C18  C17   180.00   0.0  0
 26Z  CONST_31  S26   C19  C20  C21   180.00   0.0  0
 26Z  CONST_32  H20   C20  C21  C09   180.00   0.0  0
 26Z  CONST_33  H18   C18  C17  C09   180.00   0.0  0
 26Z  CONST_34  H13   C13  C12  C11   180.00   0.0  0
 26Z  CONST_35  H16   C16  C11  C12   180.00   0.0  0
 26Z  CONST_36  H14   C14  C13  C12   180.00   0.0  0
 26Z  CONST_37  H12   C12  C13  C14   180.00   0.0  0
 26Z  CONST_38  H21   C21  C09  C17   180.00   0.0  0
 26Z  CONST_39  H17   C17  C18  C19   180.00   0.0  0
 26Z  CONST_40  HN03  N03  C07  N01     0.00   0.0  0
 26Z  CONST_41  HN0A  N03  C07  N01   180.00   0.0  0
 26Z  Var_01    C09   N02  C08  N01     2.60  30.0  2
 26Z  Var_02    C12   C11  C10  C06  -131.91  30.0  2
 26Z  Var_03    C11   C10  C06  C07  -178.45  30.0  2
 26Z  Var_04    C21   C09  N02  C08  -179.22  30.0  2
 26Z  Var_05    C18   C19  S26  N05   108.36  30.0  2
 26Z  Var_06    HN05  N05  S26  C19   -74.10  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
 26Z  plan-1  N01   0.020
 26Z  plan-1  N02   0.020
 26Z  plan-1  N03   0.020
 26Z  plan-1  C06   0.020
 26Z  plan-1  C07   0.020
 26Z  plan-1  C08   0.020
 26Z  plan-1  C10   0.020
 26Z  plan-1  S25   0.020
 26Z  plan-2  N02   0.020
 26Z  plan-2  C09   0.020
 26Z  plan-2  C17   0.020
 26Z  plan-2  C18   0.020
 26Z  plan-2  C19   0.020
 26Z  plan-2  C20   0.020
 26Z  plan-2  C21   0.020
 26Z  plan-2  S26   0.020
 26Z  plan-2  H17   0.020
 26Z  plan-2  H18   0.020
 26Z  plan-2  H20   0.020
 26Z  plan-2  H21   0.020
 26Z  plan-3  N04   0.020
 26Z  plan-3  C10   0.020
 26Z  plan-3  C11   0.020
 26Z  plan-3  C12   0.020
 26Z  plan-3  C13   0.020
 26Z  plan-3  C14   0.020
 26Z  plan-3  C15   0.020
 26Z  plan-3  C16   0.020
 26Z  plan-3  H12   0.020
 26Z  plan-3  H13   0.020
 26Z  plan-3  H14   0.020
 26Z  plan-3  H16   0.020
 26Z  plan-4  N03   0.020
 26Z  plan-4  C07   0.020
 26Z  plan-4  HN03  0.020
 26Z  plan-4  HN0A  0.020
 26Z  plan-5  N04   0.020
 26Z  plan-5  C15   0.020
 26Z  plan-5  HN04  0.020
 26Z  plan-5  HN0B  0.020
 26Z  plan-6  C06   0.020
 26Z  plan-6  C10   0.020
 26Z  plan-6  C11   0.020
 26Z  plan-6  O22   0.020

