# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 22:12:56 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 4-{[4-amino-5-(3-nitrobenzoyl)-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)c3cccc(c3)[N+]([O-])=O
#
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
 X43  X43  4-{[4-amino-5-(3-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide  ligand  41  28  .  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_X43
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
 X43  N1    N  N      0  -0.478   0.4994  -1.1198  -0.2741
 X43  C2    C  CR5    0   0.624  -0.7097  -1.7155  -0.4315
 X43  N3    N  NH2    0  -0.821  -0.7545  -3.0287  -0.6246
 X43  C4    C  CR5    0  -0.476  -1.8216  -0.8618  -0.3716
 X43  C5    C  C      0   0.375  -3.1814  -1.2523  -0.4709
 X43  C6    C  CR6    0  -0.037  -4.2289  -0.1823  -0.4676
 X43  C7    C  CR16   0  -0.305  -5.3169  -0.3158   0.3855
 X43  C8    C  CR6    0   0.271  -6.3032   0.6557   0.3676
 X43  C9    C  CR16   0  -0.267  -6.2550   1.7394  -0.4986
 X43  C10   C  CR16   0  -0.234  -5.1793   1.8476  -1.3619
 X43  C11   C  CR16   0  -0.259  -4.1672   0.8979  -1.3438
 X43  O12   O  O      0  -0.459  -3.5345  -2.4311  -0.5464
 X43  S13   S  S2     0   0.187  -1.2532   0.7705  -0.0639
 X43  C14   C  CR5    0   0.366   0.3709   0.1583  -0.0716
 X43  N15   N  NH1    0  -0.762   1.3862   1.0215   0.1271
 X43  C16   C  CR6    0   0.385   2.7562   0.7906   0.1349
 X43  N17   N  N      1   0.330  -7.4308   0.5319   1.2828
 X43  O18   O  O      0  -0.374  -7.4364  -0.3970   2.0547
 X43  O19   O  O     -1  -0.373  -8.3020   1.3662   1.2236
 X43  C20   C  CR16   0  -0.340   3.5685   1.8979   0.3991
 X43  C21   C  CR16   0  -0.223   4.9426   1.7761   0.4227
 X43  C22   C  CR6    0  -0.229   5.5208   0.5369   0.1830
 X43  C23   C  CR16   0  -0.205   4.7264  -0.5697  -0.0826
 X43  C24   C  CR16   0  -0.296   3.3489  -0.4524  -0.1083
 X43  S25   S  S      0   1.361   7.2747   0.3608   0.2030
 X43  O26   O  OS     0  -0.668   7.6864  -0.5976  -0.8130
 X43  O27   O  OS     0  -0.653   7.8538   1.6975   0.1669
 X43  N28   N  NC2    0  -0.887   7.5073  -0.4006   1.6518
 X43  HN3   H  HNH2   0   0.409   0.0982  -3.5533  -0.7154
 X43  HN3A  H  HNH2   0   0.417  -1.6379  -3.4908  -0.7577
 X43  H7    H  HCR6   0   0.302  -5.3755  -1.1605   1.0573
 X43  H9    H  HCR6   0   0.304  -7.0358   2.4853  -0.5086
 X43  H10   H  HCR6   0   0.286  -5.1307   2.6759  -2.0545
 X43  H11   H  HCR6   0   0.290  -3.3420   0.9910  -2.0385
 X43  HN15  H  HNH1   0   0.435   1.1221   1.9812   0.2978
 X43  H20   H  HCR6   0   0.289   3.1197   2.8654   0.5877
 X43  H21   H  HCR6   0   0.288   5.5486   2.6476   0.6276
 X43  H23   H  HCR6   0   0.288   5.1697  -1.5376  -0.2757
 X43  H24   H  HCR6   0   0.307   2.7461  -1.3207  -0.3166
 X43  HN28  H  HNC2   0   0.414   7.3735   0.2183   2.4453
 X43  HN2A  H  HNC2   0   0.419   8.4249  -0.8346   1.6985

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
 X43  N1   C2    aromatic  1.357  0.020  1.357
 X43  N1   C14   aromatic  1.300  0.020  1.300
 X43  C2   N3    single    1.328  0.020  1.328
 X43  C2   C4    aromatic  1.403  0.020  1.403
 X43  N3   HN3   single    0.860  0.020  1.020
 X43  N3   HN3A  single    0.860  0.020  1.020
 X43  C4   C5    single    1.418  0.020  1.418
 X43  C4   S13   aromatic  1.756  0.020  1.756
 X43  C5   C6    single    1.497  0.020  1.497
 X43  C5   O12   double    1.233  0.020  1.233
 X43  C6   C7    aromatic  1.389  0.020  1.389
 X43  C6   C11   aromatic  1.392  0.020  1.392
 X43  C7   C8    aromatic  1.385  0.020  1.385
 X43  C7   H7    single    0.930  0.020  1.080
 X43  C8   C9    aromatic  1.388  0.020  1.388
 X43  C8   N17   single    1.457  0.020  1.457
 X43  C9   C10   aromatic  1.384  0.020  1.384
 X43  C9   H9    single    0.930  0.020  1.080
 X43  C10  C11   aromatic  1.388  0.020  1.388
 X43  C10  H10   single    0.930  0.020  1.080
 X43  C11  H11   single    0.930  0.020  1.080
 X43  S13  C14   aromatic  1.736  0.020  1.736
 X43  C14  N15   single    1.347  0.020  1.347
 X43  N15  C16   single    1.389  0.020  1.389
 X43  N15  HN15  single    0.860  0.020  1.020
 X43  C16  C20   aromatic  1.398  0.020  1.398
 X43  C16  C24   aromatic  1.398  0.020  1.398
 X43  N17  O18   double    1.208  0.020  1.208
 X43  N17  O19   single    1.208  0.020  1.208
 X43  C20  C21   aromatic  1.380  0.020  1.380
 X43  C20  H20   single    0.930  0.020  1.080
 X43  C21  C22   aromatic  1.388  0.020  1.388
 X43  C21  H21   single    0.930  0.020  1.080
 X43  C22  C23   aromatic  1.388  0.020  1.388
 X43  C22  S25   single    1.763  0.020  1.763
 X43  C23  C24   aromatic  1.383  0.020  1.383
 X43  C23  H23   single    0.930  0.020  1.080
 X43  C24  H24   single    0.930  0.020  1.080
 X43  S25  O26   double    1.456  0.020  1.456
 X43  S25  O27   double    1.457  0.020  1.457
 X43  S25  N28   single    1.653  0.020  1.653
 X43  N28  HN28  single    0.890  0.020  1.040
 X43  N28  HN2A  single    0.890  0.020  1.040

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
 X43  C14   N1   C2    111.19  3.000
 X43  C4    C2   N3    125.53  3.000
 X43  C4    C2   N1    115.72  3.000
 X43  N3    C2   N1    118.75  3.000
 X43  HN3A  N3   HN3   119.56  3.000
 X43  HN3A  N3   C2    120.21  3.000
 X43  HN3   N3   C2    120.04  3.000
 X43  S13   C4   C5    125.36  3.000
 X43  S13   C4   C2    108.46  3.000
 X43  C5    C4   C2    126.10  3.000
 X43  O12   C5   C6    118.88  3.000
 X43  O12   C5   C4    122.83  3.000
 X43  C6    C5   C4    118.28  3.000
 X43  C11   C6   C7    119.72  3.000
 X43  C11   C6   C5    121.47  3.000
 X43  C7    C6   C5    118.72  3.000
 X43  H7    C7   C8    121.18  3.000
 X43  H7    C7   C6    119.96  3.000
 X43  C8    C7   C6    118.86  3.000
 X43  N17   C8   C9    119.01  3.000
 X43  N17   C8   C7    118.91  3.000
 X43  C9    C8   C7    122.08  3.000
 X43  H9    C9   C10   120.15  3.000
 X43  H9    C9   C8    121.33  3.000
 X43  C10   C9   C8    118.52  3.000
 X43  H10   C10  C11   120.00  3.000
 X43  H10   C10  C9    119.65  3.000
 X43  C11   C10  C9    120.35  3.000
 X43  H11   C11  C10   119.25  3.000
 X43  H11   C11  C6    120.28  3.000
 X43  C10   C11  C6    120.45  3.000
 X43  C14   S13  C4     88.52  3.000
 X43  N15   C14  S13   118.59  3.000
 X43  N15   C14  N1    125.32  3.000
 X43  S13   C14  N1    116.09  3.000
 X43  HN15  N15  C16   114.51  3.000
 X43  HN15  N15  C14   115.89  3.000
 X43  C16   N15  C14   129.60  3.000
 X43  C24   C16  C20   119.37  3.000
 X43  C24   C16  N15   124.38  3.000
 X43  C20   C16  N15   116.24  3.000
 X43  O19   N17  O18   124.01  3.000
 X43  O19   N17  C8    117.95  3.000
 X43  O18   N17  C8    118.05  3.000
 X43  H20   C20  C21   119.25  3.000
 X43  H20   C20  C16   119.97  3.000
 X43  C21   C20  C16   120.78  3.000
 X43  H21   C21  C22   121.26  3.000
 X43  H21   C21  C20   119.36  3.000
 X43  C22   C21  C20   119.38  3.000
 X43  S25   C22  C23   119.47  3.000
 X43  S25   C22  C21   120.11  3.000
 X43  C23   C22  C21   120.42  3.000
 X43  H23   C23  C24   118.74  3.000
 X43  H23   C23  C22   120.86  3.000
 X43  C24   C23  C22   120.40  3.000
 X43  H24   C24  C23   119.51  3.000
 X43  H24   C24  C16   120.85  3.000
 X43  C23   C24  C16   119.63  3.000
 X43  N28   S25  O27   112.85  3.000
 X43  N28   S25  O26   105.58  3.000
 X43  O27   S25  O26   118.30  3.000
 X43  N28   S25  C22   101.30  3.000
 X43  O27   S25  C22   107.66  3.000
 X43  O26   S25  C22   109.83  3.000
 X43  HN2A  N28  HN28  110.09  3.000
 X43  HN2A  N28  S25   111.35  3.000
 X43  HN28  N28  S25   112.69  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
 X43  CONST_01  S13   C4   C2   N1      0.00   0.0  0
 X43  CONST_02  C4    S13  C14  N1      0.00   0.0  0
 X43  CONST_03  S13   C14  N1   C2      0.00   0.0  0
 X43  CONST_04  C14   S13  C4   C2      0.00   0.0  0
 X43  CONST_05  C14   N1   C2   C4      0.00   0.0  0
 X43  CONST_06  C9    C8   C7   C6      0.00   0.0  0
 X43  CONST_07  C9    C10  C11  C6      0.00   0.0  0
 X43  CONST_08  C10   C11  C6   C7      0.00   0.0  0
 X43  CONST_09  C10   C9   C8   C7      0.00   0.0  0
 X43  CONST_10  C11   C6   C7   C8      0.00   0.0  0
 X43  CONST_11  C11   C10  C9   C8      0.00   0.0  0
 X43  CONST_12  C22   C21  C20  C16     0.00   0.0  0
 X43  CONST_13  C22   C23  C24  C16     0.00   0.0  0
 X43  CONST_14  C23   C24  C16  C20     0.00   0.0  0
 X43  CONST_15  C23   C22  C21  C20     0.00   0.0  0
 X43  CONST_16  C24   C16  C20  C21     0.00   0.0  0
 X43  CONST_17  C24   C23  C22  C21     0.00   0.0  0
 X43  CONST_18  C5    C4   C2   N1    180.00   0.0  0
 X43  CONST_19  N15   C14  N1   C2    180.00   0.0  0
 X43  CONST_20  C14   N1   C2   N3    180.00   0.0  0
 X43  CONST_21  S13   C4   C2   N3    180.00   0.0  0
 X43  CONST_22  N15   C14  S13  C4    180.00   0.0  0
 X43  CONST_23  C14   S13  C4   C5    180.00   0.0  0
 X43  CONST_24  C8    C7   C6   C5    180.00   0.0  0
 X43  CONST_25  C10   C11  C6   C5    180.00   0.0  0
 X43  CONST_26  N17   C8   C7   C6    180.00   0.0  0
 X43  CONST_27  N17   C8   C9   C10   180.00   0.0  0
 X43  CONST_28  C21   C20  C16  N15   180.00   0.0  0
 X43  CONST_29  C23   C24  C16  N15   180.00   0.0  0
 X43  CONST_30  S25   C22  C21  C20   180.00   0.0  0
 X43  CONST_31  S25   C22  C23  C24   180.00   0.0  0
 X43  CONST_32  H10   C10  C11  C6    180.00   0.0  0
 X43  CONST_33  H11   C11  C6   C7    180.00   0.0  0
 X43  CONST_34  H9    C9   C8   C7    180.00   0.0  0
 X43  CONST_35  H7    C7   C8   C9    180.00   0.0  0
 X43  CONST_36  H21   C21  C20  C16   180.00   0.0  0
 X43  CONST_37  H23   C23  C24  C16   180.00   0.0  0
 X43  CONST_38  H24   C24  C16  C20   180.00   0.0  0
 X43  CONST_39  H20   C20  C21  C22   180.00   0.0  0
 X43  CONST_40  O18   N17  C8   C7      0.00   0.0  0
 X43  CONST_41  O19   N17  C8   C7    180.00   0.0  0
 X43  CONST_42  O18   N17  C8   C9    180.00   0.0  0
 X43  CONST_43  O19   N17  C8   C9      0.00   0.0  0
 X43  CONST_44  HN3   N3   C2   N1      0.00   0.0  0
 X43  CONST_45  HN3A  N3   C2   N1    180.00   0.0  0
 X43  Var_01    C16   N15  C14  N1      1.65  30.0  2
 X43  Var_02    C6    C5   C4   C2   -176.33  30.0  2
 X43  Var_03    C7    C6   C5   C4   -131.02  30.0  2
 X43  Var_04    C20   C16  N15  C14  -178.77  30.0  2
 X43  Var_05    O26   S25  C22  C21  -143.67  30.0  2
 X43  Var_06    HN28  N28  S25  C22   -73.38  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
 X43  plan-1  N1    0.020
 X43  plan-1  C2    0.020
 X43  plan-1  N3    0.020
 X43  plan-1  C4    0.020
 X43  plan-1  C5    0.020
 X43  plan-1  S13   0.020
 X43  plan-1  C14   0.020
 X43  plan-1  N15   0.020
 X43  plan-2  C5    0.020
 X43  plan-2  C6    0.020
 X43  plan-2  C7    0.020
 X43  plan-2  C8    0.020
 X43  plan-2  C9    0.020
 X43  plan-2  C10   0.020
 X43  plan-2  C11   0.020
 X43  plan-2  N17   0.020
 X43  plan-2  H7    0.020
 X43  plan-2  H9    0.020
 X43  plan-2  H10   0.020
 X43  plan-2  H11   0.020
 X43  plan-3  N15   0.020
 X43  plan-3  C16   0.020
 X43  plan-3  C20   0.020
 X43  plan-3  C21   0.020
 X43  plan-3  C22   0.020
 X43  plan-3  C23   0.020
 X43  plan-3  C24   0.020
 X43  plan-3  S25   0.020
 X43  plan-3  H20   0.020
 X43  plan-3  H21   0.020
 X43  plan-3  H23   0.020
 X43  plan-3  H24   0.020
 X43  plan-4  C2    0.020
 X43  plan-4  N3    0.020
 X43  plan-4  HN3   0.020
 X43  plan-4  HN3A  0.020
 X43  plan-5  C8    0.020
 X43  plan-5  N17   0.020
 X43  plan-5  O18   0.020
 X43  plan-5  O19   0.020
 X43  plan-6  C4    0.020
 X43  plan-6  C5    0.020
 X43  plan-6  C6    0.020
 X43  plan-6  O12   0.020

