# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 21:50:43 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: 4-{[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)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
 56Z  56Z  4-{[4-amino-5-(4-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide  ligand  43  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_56Z
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
 56Z  C1    C  CR6   0   0.386  -6.7194   0.9468   0.0565
 56Z  N1    N  N     0  -0.480   0.2940  -1.3651  -0.1508
 56Z  O1    O  OS    0  -0.658   7.4083  -0.8586   0.2050
 56Z  S1    S  S2    0   0.179  -1.5634   0.3823   0.2632
 56Z  C2    C  CR16  0  -0.332  -6.7062  -0.2657   0.7550
 56Z  N2    N  NH2   0  -0.825  -0.8465  -3.3250  -0.5943
 56Z  O2    O  OS    0  -0.660   7.5024   1.5049   1.0735
 56Z  S2    S  S     0   1.362   6.9847   0.5296   0.1279
 56Z  C3    C  CR16  0  -0.266  -5.6238  -1.1133   0.6544
 56Z  N3    N  NH1   0  -0.763   1.0630   0.7930   0.3832
 56Z  O3    O  O     0  -0.470  -3.6300  -2.9364  -0.3641
 56Z  C4    C  CR16  0  -0.275  -4.5344   0.4351  -0.8098
 56Z  N4    N  NC2   0  -0.879   7.4231   1.0610  -1.3661
 56Z  C5    C  CR16  0  -0.371  -5.6273   1.2892  -0.7374
 56Z  O6    O  O2    0  -0.465  -7.8161   1.7044   0.2051
 56Z  C7    C  CH3   0  -0.438  -7.8889   2.9385  -0.4841
 56Z  C10   C  CR6   0  -0.054  -4.5085  -0.7683  -0.1140
 56Z  C11   C  C     0   0.370  -3.3817  -1.7340  -0.2275
 56Z  C12   C  CR5   0  -0.480  -2.0414  -1.2547  -0.1543
 56Z  C13   C  CR5   0   0.614  -0.8826  -2.0254  -0.3121
 56Z  C14   C  CR5   0   0.361   0.0939  -0.1176   0.1547
 56Z  C15   C  CR6   0   0.383   2.4427   0.6503   0.3126
 56Z  C16   C  CR16  0  -0.294   3.0969  -0.5214  -0.0746
 56Z  C17   C  CR16  0  -0.220   4.4805  -0.5528  -0.1197
 56Z  C18   C  CR6   0  -0.228   5.2205   0.5695   0.2202
 56Z  C19   C  CR16  0  -0.221   4.5786   1.7391   0.6122
 56Z  C20   C  CR16  0  -0.340   3.2015   1.7762   0.6545
 56Z  H2    H  HCR6  0   0.268  -7.5557  -0.5341   1.3706
 56Z  HN2   H  HNH2  0   0.405   0.0350  -3.7805  -0.7545
 56Z  HN2A  H  HNH2  0   0.415  -1.7035  -3.8335  -0.7299
 56Z  H3    H  HCR6  0   0.261  -5.6364  -2.0511   1.1949
 56Z  HN3   H  HNH1  0   0.433   0.7483   1.7157   0.6454
 56Z  H4    H  HCR6  0   0.272  -3.7128   0.7129  -1.4586
 56Z  HN4   H  HNC2  0   0.416   7.0881   0.4724  -2.1206
 56Z  HN4A  H  HNC2  0   0.415   7.1975   2.0349  -1.5350
 56Z  H5    H  HCR6  0   0.285  -5.6115   2.2053  -1.3118
 56Z  H7    H  HCH3  0   0.232  -7.8535   2.8023  -1.5679
 56Z  H7A   H  HCH3  0   0.262  -8.8441   3.3837  -0.2182
 56Z  H7B   H  HCH3  0   0.232  -7.0876   3.6191  -0.1857
 56Z  H16   H  HCR6  0   0.305   2.5389  -1.4047  -0.3370
 56Z  H17   H  HCR6  0   0.286   4.9686  -1.4696  -0.4214
 56Z  H19   H  HCR6  0   0.288   5.1381   2.6211   0.8925
 56Z  H20   H  HCR6  0   0.289   2.7066   2.6881   0.9640

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
 56Z  C1   C2    aromatic  1.399  0.020  1.399
 56Z  C1   C5    aromatic  1.393  0.020  1.393
 56Z  C1   O6    single    1.341  0.020  1.341
 56Z  N1   C13   aromatic  1.359  0.020  1.359
 56Z  N1   C14   aromatic  1.300  0.020  1.300
 56Z  O1   S2    double    1.453  0.020  1.453
 56Z  S1   C12   aromatic  1.756  0.020  1.756
 56Z  S1   C14   aromatic  1.734  0.020  1.734
 56Z  C2   C3    aromatic  1.378  0.020  1.378
 56Z  N2   C13   single    1.330  0.020  1.330
 56Z  O2   S2    double    1.454  0.020  1.454
 56Z  S2   N4    single    1.645  0.020  1.645
 56Z  S2   C18   single    1.767  0.020  1.767
 56Z  C3   C10   aromatic  1.398  0.020  1.398
 56Z  N3   C14   single    1.349  0.020  1.349
 56Z  N3   C15   single    1.389  0.020  1.389
 56Z  O3   C11   double    1.235  0.020  1.235
 56Z  C4   C5    aromatic  1.389  0.020  1.389
 56Z  C4   C10   aromatic  1.390  0.020  1.390
 56Z  O6   C7    single    1.415  0.020  1.415
 56Z  C10  C11   single    1.488  0.020  1.488
 56Z  C11  C12   single    1.425  0.020  1.425
 56Z  C12  C13   aromatic  1.401  0.020  1.401
 56Z  C15  C16   aromatic  1.397  0.020  1.397
 56Z  C15  C20   aromatic  1.400  0.020  1.400
 56Z  C16  C17   aromatic  1.385  0.020  1.385
 56Z  C17  C18   aromatic  1.387  0.020  1.387
 56Z  C18  C19   aromatic  1.391  0.020  1.391
 56Z  C19  C20   aromatic  1.378  0.020  1.378
 56Z  C2   H2    single    0.930  0.020  1.080
 56Z  N2   HN2   single    0.860  0.020  1.020
 56Z  N2   HN2A  single    0.860  0.020  1.020
 56Z  C3   H3    single    0.930  0.020  1.080
 56Z  N3   HN3   single    0.860  0.020  1.020
 56Z  C4   H4    single    0.930  0.020  1.080
 56Z  N4   HN4   single    0.890  0.020  1.040
 56Z  N4   HN4A  single    0.890  0.020  1.040
 56Z  C5   H5    single    0.930  0.020  1.080
 56Z  C7   H7    single    0.970  0.020  1.090
 56Z  C7   H7A   single    0.970  0.020  1.090
 56Z  C7   H7B   single    0.970  0.020  1.090
 56Z  C16  H16   single    0.930  0.020  1.080
 56Z  C17  H17   single    0.930  0.020  1.080
 56Z  C19  H19   single    0.930  0.020  1.080
 56Z  C20  H20   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
 56Z  O6    C1   C5   124.43  3.000
 56Z  O6    C1   C2   116.22  3.000
 56Z  C5    C1   C2   119.35  3.000
 56Z  C14   N1   C13  111.16  3.000
 56Z  C14   S1   C12   88.65  3.000
 56Z  H2    C2   C3   120.34  3.000
 56Z  H2    C2   C1   119.41  3.000
 56Z  C3    C2   C1   120.25  3.000
 56Z  HN2A  N2   HN2  119.79  3.000
 56Z  HN2A  N2   C13  119.96  3.000
 56Z  HN2   N2   C13  120.02  3.000
 56Z  C18   S2   N4   107.83  3.000
 56Z  C18   S2   O2   107.84  3.000
 56Z  N4    S2   O2   106.20  3.000
 56Z  C18   S2   O1   108.05  3.000
 56Z  N4    S2   O1   106.20  3.000
 56Z  O2    S2   O1   120.16  3.000
 56Z  H3    C3   C10  119.84  3.000
 56Z  H3    C3   C2   119.15  3.000
 56Z  C10   C3   C2   121.00  3.000
 56Z  HN3   N3   C15  114.63  3.000
 56Z  HN3   N3   C14  115.91  3.000
 56Z  C15   N3   C14  129.46  3.000
 56Z  H4    C4   C10  120.51  3.000
 56Z  H4    C4   C5   118.06  3.000
 56Z  C10   C4   C5   121.39  3.000
 56Z  HN4A  N4   HN4  111.11  3.000
 56Z  HN4A  N4   S2   113.72  3.000
 56Z  HN4   N4   S2   113.59  3.000
 56Z  H5    C5   C4   118.80  3.000
 56Z  H5    C5   C1   121.50  3.000
 56Z  C4    C5   C1   119.70  3.000
 56Z  C7    O6   C1   118.73  3.000
 56Z  H7B   C7   H7A  108.81  3.000
 56Z  H7B   C7   H7   108.94  3.000
 56Z  H7A   C7   H7   108.79  3.000
 56Z  H7B   C7   O6   111.86  3.000
 56Z  H7A   C7   O6   106.45  3.000
 56Z  H7    C7   O6   111.87  3.000
 56Z  C11   C10  C4   122.52  3.000
 56Z  C11   C10  C3   119.07  3.000
 56Z  C4    C10  C3   118.29  3.000
 56Z  C12   C11  C10  119.33  3.000
 56Z  C12   C11  O3   121.47  3.000
 56Z  C10   C11  O3   119.20  3.000
 56Z  C13   C12  C11  125.96  3.000
 56Z  C13   C12  S1   108.33  3.000
 56Z  C11   C12  S1   125.58  3.000
 56Z  C12   C13  N2   125.72  3.000
 56Z  C12   C13  N1   115.83  3.000
 56Z  N2    C13  N1   118.45  3.000
 56Z  N3    C14  S1   118.76  3.000
 56Z  N3    C14  N1   125.24  3.000
 56Z  S1    C14  N1   116.00  3.000
 56Z  C20   C15  C16  119.24  3.000
 56Z  C20   C15  N3   116.32  3.000
 56Z  C16   C15  N3   124.45  3.000
 56Z  H16   C16  C17  119.41  3.000
 56Z  H16   C16  C15  120.85  3.000
 56Z  C17   C16  C15  119.74  3.000
 56Z  H17   C17  C18  120.91  3.000
 56Z  H17   C17  C16  118.63  3.000
 56Z  C18   C17  C16  120.46  3.000
 56Z  C19   C18  C17  120.23  3.000
 56Z  C19   C18  S2   119.64  3.000
 56Z  C17   C18  S2   120.11  3.000
 56Z  H19   C19  C20  119.15  3.000
 56Z  H19   C19  C18  121.34  3.000
 56Z  C20   C19  C18  119.51  3.000
 56Z  H20   C20  C19  119.22  3.000
 56Z  H20   C20  C15  119.96  3.000
 56Z  C19   C20  C15  120.82  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
 56Z  CONST_01  C10   C3   C2   C1      0.00   0.0  0
 56Z  CONST_02  C10   C4   C5   C1      0.00   0.0  0
 56Z  CONST_03  S1    C12  C13  N1      0.00   0.0  0
 56Z  CONST_04  C12   S1   C14  N1      0.00   0.0  0
 56Z  CONST_05  C13   N1   C14  S1      0.00   0.0  0
 56Z  CONST_06  C4    C5   C1   C2      0.00   0.0  0
 56Z  CONST_07  C4    C10  C3   C2      0.00   0.0  0
 56Z  CONST_08  C5    C1   C2   C3      0.00   0.0  0
 56Z  CONST_09  C5    C4   C10  C3      0.00   0.0  0
 56Z  CONST_10  C14   N1   C13  C12     0.00   0.0  0
 56Z  CONST_11  C14   S1   C12  C13     0.00   0.0  0
 56Z  CONST_12  C18   C17  C16  C15     0.00   0.0  0
 56Z  CONST_13  C18   C19  C20  C15     0.00   0.0  0
 56Z  CONST_14  C19   C20  C15  C16     0.00   0.0  0
 56Z  CONST_15  C19   C18  C17  C16     0.00   0.0  0
 56Z  CONST_16  C20   C15  C16  C17     0.00   0.0  0
 56Z  CONST_17  C20   C19  C18  C17     0.00   0.0  0
 56Z  CONST_18  C11   C12  C13  N1    180.00   0.0  0
 56Z  CONST_19  N2    C13  C12  S1    180.00   0.0  0
 56Z  CONST_20  C11   C10  C3   C2    180.00   0.0  0
 56Z  CONST_21  C14   N1   C13  N2    180.00   0.0  0
 56Z  CONST_22  C16   C17  C18  S2    180.00   0.0  0
 56Z  CONST_23  C20   C19  C18  S2    180.00   0.0  0
 56Z  CONST_24  O6    C1   C2   C3    180.00   0.0  0
 56Z  CONST_25  C13   N1   C14  N3    180.00   0.0  0
 56Z  CONST_26  C12   S1   C14  N3    180.00   0.0  0
 56Z  CONST_27  C17   C16  C15  N3    180.00   0.0  0
 56Z  CONST_28  C19   C20  C15  N3    180.00   0.0  0
 56Z  CONST_29  O6    C1   C5   C4    180.00   0.0  0
 56Z  CONST_30  C11   C10  C4   C5    180.00   0.0  0
 56Z  CONST_31  C14   S1   C12  C11   180.00   0.0  0
 56Z  CONST_32  H3    C3   C2   C1    180.00   0.0  0
 56Z  CONST_33  H4    C4   C5   C1    180.00   0.0  0
 56Z  CONST_34  H5    C5   C1   C2    180.00   0.0  0
 56Z  CONST_35  H2    C2   C1   C5    180.00   0.0  0
 56Z  CONST_36  H17   C17  C16  C15   180.00   0.0  0
 56Z  CONST_37  H19   C19  C20  C15   180.00   0.0  0
 56Z  CONST_38  H20   C20  C15  C16   180.00   0.0  0
 56Z  CONST_39  H16   C16  C17  C18   180.00   0.0  0
 56Z  CONST_40  HN2   N2   C13  N1      0.00   0.0  0
 56Z  CONST_41  HN2A  N2   C13  N1    180.00   0.0  0
 56Z  Var_01    C15   N3   C14  N1      2.21  30.0  1
 56Z  Var_02    C10   C11  C12  S1      8.14  30.0  2
 56Z  Var_03    C12   C11  C10  C3   -138.10  30.0  2
 56Z  Var_04    C16   C15  N3   C14     2.39  30.0  2
 56Z  Var_05    C17   C18  S2   O1    -22.48  30.0  2
 56Z  Var_06    H7    C7   O6   C1     61.70  30.0  3
 56Z  Var_07    HN4   N4   S2   C18   -62.68  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
 56Z  plan-1  N1    0.020
 56Z  plan-1  S1    0.020
 56Z  plan-1  N2    0.020
 56Z  plan-1  N3    0.020
 56Z  plan-1  C11   0.020
 56Z  plan-1  C12   0.020
 56Z  plan-1  C13   0.020
 56Z  plan-1  C14   0.020
 56Z  plan-2  C1    0.020
 56Z  plan-2  C2    0.020
 56Z  plan-2  C3    0.020
 56Z  plan-2  C4    0.020
 56Z  plan-2  C5    0.020
 56Z  plan-2  O6    0.020
 56Z  plan-2  C10   0.020
 56Z  plan-2  C11   0.020
 56Z  plan-2  H2    0.020
 56Z  plan-2  H3    0.020
 56Z  plan-2  H4    0.020
 56Z  plan-2  H5    0.020
 56Z  plan-3  S2    0.020
 56Z  plan-3  N3    0.020
 56Z  plan-3  C15   0.020
 56Z  plan-3  C16   0.020
 56Z  plan-3  C17   0.020
 56Z  plan-3  C18   0.020
 56Z  plan-3  C19   0.020
 56Z  plan-3  C20   0.020
 56Z  plan-3  H16   0.020
 56Z  plan-3  H17   0.020
 56Z  plan-3  H19   0.020
 56Z  plan-3  H20   0.020
 56Z  plan-4  N2    0.020
 56Z  plan-4  C13   0.020
 56Z  plan-4  HN2   0.020
 56Z  plan-4  HN2A  0.020
 56Z  plan-5  O3    0.020
 56Z  plan-5  C10   0.020
 56Z  plan-5  C11   0.020
 56Z  plan-5  C12   0.020

