# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 16:45:25 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 4-[(4-amino-5-benzoyl-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)c3ccccc3
#
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
 03Z  03Z  4-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide  ligand  39  25  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_03Z
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
 03Z  C1    C  CR16  0  -0.254  -7.2144  -1.6997   0.0210
 03Z  N1    N  N     0  -0.479  -0.4600   1.1636   0.1444
 03Z  O1    O  OS    0  -0.669   6.7105   1.0374  -0.5258
 03Z  S1    S  S2    0   0.184  -2.1997  -0.7101  -0.2336
 03Z  C2    C  CR16  0  -0.244  -7.2878  -0.5484  -0.7545
 03Z  N2    N  NH2   0  -0.824  -1.7265   3.0450   0.5873
 03Z  O2    O  OS    0  -0.654   6.9314  -1.4424  -0.7501
 03Z  S2    S  S     0   1.360   6.3280  -0.2962  -0.0823
 03Z  C3    C  CR16  0  -0.283  -6.2910   0.4113  -0.6710
 03Z  N3    N  NH1   0  -0.762   0.4458  -0.9450  -0.3754
 03Z  O3    O  O     0  -0.465  -4.4945   2.4526   0.4053
 03Z  C4    C  CR16  0  -0.286  -5.1290  -0.9391   0.9469
 03Z  N4    N  NC2   0  -0.886   6.5678  -0.3058   1.5533
 03Z  C5    C  CR16  0  -0.240  -6.1395  -1.8889   0.8782
 03Z  C10   C  CR6   0  -0.037  -5.1951   0.2138   0.1675
 03Z  C11   C  C     0   0.368  -4.1498   1.2764   0.2626
 03Z  C12   C  CR5   0  -0.476  -2.7818   0.8962   0.1701
 03Z  C13   C  CR5   0   0.617  -1.6760   1.7448   0.3122
 03Z  C14   C  CR5   0   0.362  -0.5791  -0.0978  -0.1471
 03Z  C15   C  CR6   0   0.385   1.8136  -0.7198  -0.2974
 03Z  C16   C  CR16  0  -0.297   2.3918   0.4969   0.0787
 03Z  C17   C  CR16  0  -0.204   3.7680   0.6099   0.1406
 03Z  C18   C  CR6   0  -0.229   4.5771  -0.4738  -0.1722
 03Z  C19   C  CR16  0  -0.223   4.0142  -1.6834  -0.5556
 03Z  C20   C  CR16  0  -0.341   2.6406  -1.8023  -0.6147
 03Z  H1    H  HCR6  0   0.263  -7.9972  -2.4444  -0.0395
 03Z  H2    H  HCR6  0   0.262  -8.1263  -0.3967  -1.4216
 03Z  HN2   H  HNH2  0   0.406  -0.8764   3.5586   0.7412
 03Z  HN2A  H  HNH2  0   0.416  -2.6134   3.4951   0.7367
 03Z  H3    H  HCR6  0   0.261  -6.3554   1.3106  -1.2704
 03Z  HN3   H  HNH1  0   0.434   0.1895  -1.8887  -0.6268
 03Z  H4    H  HCR6  0   0.271  -4.3069  -1.0880   1.6363
 03Z  HN4   H  HNC2  0   0.418   7.4828   0.0639   1.7952
 03Z  HN4A  H  HNC2  0   0.415   6.4457  -1.2279   1.9595
 03Z  H5    H  HCR6  0   0.263  -6.0874  -2.7742   1.4981
 03Z  H16   H  HCR6  0   0.306   1.7777   1.3486   0.3197
 03Z  H17   H  HCR6  0   0.287   4.1988   1.5565   0.4385
 03Z  H19   H  HCR6  0   0.287   4.6310  -2.5343  -0.8087
 03Z  H20   H  HCR6  0   0.289   2.2039  -2.7467  -0.9150

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
 03Z  C2   C1    aromatic  1.390  0.020  1.390
 03Z  C5   C1    aromatic  1.388  0.020  1.388
 03Z  C1   H1    single    0.930  0.020  1.080
 03Z  C13  N1    aromatic  1.358  0.020  1.358
 03Z  N1   C14   aromatic  1.300  0.020  1.300
 03Z  O1   S2    double    1.456  0.020  1.456
 03Z  C12  S1    aromatic  1.756  0.020  1.756
 03Z  C14  S1    aromatic  1.735  0.020  1.735
 03Z  C3   C2    aromatic  1.386  0.020  1.386
 03Z  C2   H2    single    0.930  0.020  1.080
 03Z  N2   C13   single    1.330  0.020  1.330
 03Z  N2   HN2   single    0.860  0.020  1.020
 03Z  N2   HN2A  single    0.860  0.020  1.020
 03Z  S2   O2    double    1.457  0.020  1.457
 03Z  C18  S2    single    1.762  0.020  1.762
 03Z  S2   N4    single    1.653  0.020  1.653
 03Z  C10  C3    aromatic  1.394  0.020  1.394
 03Z  C3   H3    single    0.930  0.020  1.080
 03Z  C14  N3    single    1.349  0.020  1.349
 03Z  N3   C15   single    1.388  0.020  1.388
 03Z  N3   HN3   single    0.860  0.020  1.020
 03Z  O3   C11   double    1.234  0.020  1.234
 03Z  C10  C4    aromatic  1.393  0.020  1.393
 03Z  C4   C5    aromatic  1.389  0.020  1.389
 03Z  C4   H4    single    0.930  0.020  1.080
 03Z  N4   HN4   single    0.890  0.020  1.040
 03Z  N4   HN4A  single    0.890  0.020  1.040
 03Z  C5   H5    single    0.930  0.020  1.080
 03Z  C11  C10   single    1.494  0.020  1.494
 03Z  C11  C12   single    1.423  0.020  1.423
 03Z  C13  C12   aromatic  1.401  0.020  1.401
 03Z  C15  C20   aromatic  1.399  0.020  1.399
 03Z  C15  C16   aromatic  1.399  0.020  1.399
 03Z  C16  C17   aromatic  1.382  0.020  1.382
 03Z  C16  H16   single    0.930  0.020  1.080
 03Z  C17  C18   aromatic  1.388  0.020  1.388
 03Z  C17  H17   single    0.930  0.020  1.080
 03Z  C19  C18   aromatic  1.388  0.020  1.388
 03Z  C20  C19   aromatic  1.380  0.020  1.380
 03Z  C19  H19   single    0.930  0.020  1.080
 03Z  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
 03Z  H1    C1   C5   120.07  3.000
 03Z  H1    C1   C2   120.03  3.000
 03Z  C5    C1   C2   119.89  3.000
 03Z  C14   N1   C13  111.15  3.000
 03Z  C14   S1   C12   88.59  3.000
 03Z  H2    C2   C3   119.81  3.000
 03Z  H2    C2   C1   120.07  3.000
 03Z  C3    C2   C1   120.12  3.000
 03Z  HN2A  N2   HN2  119.63  3.000
 03Z  HN2A  N2   C13  120.12  3.000
 03Z  HN2   N2   C13  119.94  3.000
 03Z  C18   S2   N4   101.19  3.000
 03Z  N4    S2   O2   112.87  3.000
 03Z  C18   S2   O2   107.98  3.000
 03Z  N4    S2   O1   105.58  3.000
 03Z  C18   S2   O1   109.74  3.000
 03Z  O2    S2   O1   118.15  3.000
 03Z  H3    C3   C10  119.83  3.000
 03Z  H3    C3   C2   119.93  3.000
 03Z  C10   C3   C2   120.23  3.000
 03Z  HN3   N3   C15  114.56  3.000
 03Z  HN3   N3   C14  115.87  3.000
 03Z  C15   N3   C14  129.57  3.000
 03Z  H4    C4   C10  120.39  3.000
 03Z  H4    C4   C5   119.33  3.000
 03Z  C10   C4   C5   120.25  3.000
 03Z  HN4A  N4   HN4  110.10  3.000
 03Z  HN4A  N4   S2   112.57  3.000
 03Z  HN4   N4   S2   111.34  3.000
 03Z  H5    C5   C4   119.75  3.000
 03Z  H5    C5   C1   120.18  3.000
 03Z  C4    C5   C1   120.07  3.000
 03Z  C11   C10  C4   121.32  3.000
 03Z  C11   C10  C3   119.19  3.000
 03Z  C4    C10  C3   119.41  3.000
 03Z  C12   C11  C10  118.60  3.000
 03Z  C12   C11  O3   122.06  3.000
 03Z  C10   C11  O3   119.34  3.000
 03Z  C13   C12  C11  126.18  3.000
 03Z  C13   C12  S1   108.41  3.000
 03Z  C11   C12  S1   125.33  3.000
 03Z  C12   C13  N2   125.67  3.000
 03Z  C12   C13  N1   115.78  3.000
 03Z  N2    C13  N1   118.55  3.000
 03Z  N3    C14  S1   118.66  3.000
 03Z  N3    C14  N1   125.28  3.000
 03Z  S1    C14  N1   116.06  3.000
 03Z  C20   C15  C16  119.33  3.000
 03Z  C16   C15  N3   124.30  3.000
 03Z  C20   C15  N3   116.37  3.000
 03Z  H16   C16  C17  119.53  3.000
 03Z  H16   C16  C15  120.81  3.000
 03Z  C17   C16  C15  119.65  3.000
 03Z  H17   C17  C18  120.87  3.000
 03Z  H17   C17  C16  118.70  3.000
 03Z  C18   C17  C16  120.43  3.000
 03Z  C19   C18  C17  120.41  3.000
 03Z  C19   C18  S2   120.32  3.000
 03Z  C17   C18  S2   119.27  3.000
 03Z  H19   C19  C20  119.34  3.000
 03Z  H19   C19  C18  121.28  3.000
 03Z  C20   C19  C18  119.38  3.000
 03Z  H20   C20  C19  119.24  3.000
 03Z  H20   C20  C15  119.96  3.000
 03Z  C19   C20  C15  120.80  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
 03Z  CONST_01  C10   C3   C2   C1      0.00   0.0  0
 03Z  CONST_02  C10   C4   C5   C1      0.00   0.0  0
 03Z  CONST_03  S1    C12  C13  N1      0.00   0.0  0
 03Z  CONST_04  C12   S1   C14  N1      0.00   0.0  0
 03Z  CONST_05  C13   N1   C14  S1      0.00   0.0  0
 03Z  CONST_06  C4    C5   C1   C2      0.00   0.0  0
 03Z  CONST_07  C4    C10  C3   C2      0.00   0.0  0
 03Z  CONST_08  C5    C1   C2   C3      0.00   0.0  0
 03Z  CONST_09  C5    C4   C10  C3      0.00   0.0  0
 03Z  CONST_10  C14   N1   C13  C12     0.00   0.0  0
 03Z  CONST_11  C14   S1   C12  C13     0.00   0.0  0
 03Z  CONST_12  C18   C19  C20  C15     0.00   0.0  0
 03Z  CONST_13  C18   C17  C16  C15     0.00   0.0  0
 03Z  CONST_14  C19   C20  C15  C16     0.00   0.0  0
 03Z  CONST_15  C19   C18  C17  C16     0.00   0.0  0
 03Z  CONST_16  C20   C15  C16  C17     0.00   0.0  0
 03Z  CONST_17  C20   C19  C18  C17     0.00   0.0  0
 03Z  CONST_18  C11   C12  C13  N1    180.00   0.0  0
 03Z  CONST_19  N2    C13  C12  S1    180.00   0.0  0
 03Z  CONST_20  C11   C10  C3   C2    180.00   0.0  0
 03Z  CONST_21  C14   N1   C13  N2    180.00   0.0  0
 03Z  CONST_22  C16   C17  C18  S2    180.00   0.0  0
 03Z  CONST_23  C20   C19  C18  S2    180.00   0.0  0
 03Z  CONST_24  C13   N1   C14  N3    180.00   0.0  0
 03Z  CONST_25  C12   S1   C14  N3    180.00   0.0  0
 03Z  CONST_26  C19   C20  C15  N3    180.00   0.0  0
 03Z  CONST_27  C17   C16  C15  N3    180.00   0.0  0
 03Z  CONST_28  C11   C10  C4   C5    180.00   0.0  0
 03Z  CONST_29  C14   S1   C12  C11   180.00   0.0  0
 03Z  CONST_30  H3    C3   C2   C1    180.00   0.0  0
 03Z  CONST_31  H4    C4   C5   C1    180.00   0.0  0
 03Z  CONST_32  H5    C5   C1   C2    180.00   0.0  0
 03Z  CONST_33  H1    C1   C2   C3    180.00   0.0  0
 03Z  CONST_34  H2    C2   C1   C5    180.00   0.0  0
 03Z  CONST_35  H19   C19  C20  C15   180.00   0.0  0
 03Z  CONST_36  H17   C17  C16  C15   180.00   0.0  0
 03Z  CONST_37  H20   C20  C15  C16   180.00   0.0  0
 03Z  CONST_38  H16   C16  C17  C18   180.00   0.0  0
 03Z  CONST_39  HN2   N2   C13  N1      0.00   0.0  0
 03Z  CONST_40  HN2A  N2   C13  N1    180.00   0.0  0
 03Z  Var_01    C15   N3   C14  N1      3.42  30.0  2
 03Z  Var_02    C10   C11  C12  S1      7.46  30.0  2
 03Z  Var_03    C12   C11  C10  C3   -132.84  30.0  2
 03Z  Var_04    C20   C15  N3   C14  -179.10  30.0  2
 03Z  Var_05    C17   C18  S2   O1    -36.71  30.0  2
 03Z  Var_06    HN4   N4   S2   C18  -162.82  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
 03Z  plan-1  N1    0.020
 03Z  plan-1  S1    0.020
 03Z  plan-1  N2    0.020
 03Z  plan-1  N3    0.020
 03Z  plan-1  C11   0.020
 03Z  plan-1  C12   0.020
 03Z  plan-1  C13   0.020
 03Z  plan-1  C14   0.020
 03Z  plan-2  C1    0.020
 03Z  plan-2  C2    0.020
 03Z  plan-2  C3    0.020
 03Z  plan-2  C4    0.020
 03Z  plan-2  C5    0.020
 03Z  plan-2  C10   0.020
 03Z  plan-2  C11   0.020
 03Z  plan-2  H1    0.020
 03Z  plan-2  H2    0.020
 03Z  plan-2  H3    0.020
 03Z  plan-2  H4    0.020
 03Z  plan-2  H5    0.020
 03Z  plan-3  S2    0.020
 03Z  plan-3  N3    0.020
 03Z  plan-3  C15   0.020
 03Z  plan-3  C16   0.020
 03Z  plan-3  C17   0.020
 03Z  plan-3  C18   0.020
 03Z  plan-3  C19   0.020
 03Z  plan-3  C20   0.020
 03Z  plan-3  H16   0.020
 03Z  plan-3  H17   0.020
 03Z  plan-3  H19   0.020
 03Z  plan-3  H20   0.020
 03Z  plan-4  N2    0.020
 03Z  plan-4  C13   0.020
 03Z  plan-4  HN2   0.020
 03Z  plan-4  HN2A  0.020
 03Z  plan-5  O3    0.020
 03Z  plan-5  C10   0.020
 03Z  plan-5  C11   0.020
 03Z  plan-5  C12   0.020

