# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 19:20:39 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(Nc2cccc(c2)[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
 21Z  21Z  3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide  ligand  39  25  .  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_21Z
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
 21Z  N01   N  N     0  -0.482  -0.6237  -1.7108  -0.0978
 21Z  N02   N  NH1   0  -0.767   0.7494   0.1933   0.0535
 21Z  N03   N  NH2   0  -0.824  -2.2982  -3.2988  -0.2183
 21Z  N04   N  NC2   0  -0.878   6.0952   1.4676   1.7520
 21Z  C05   C  CR5   0  -0.477  -2.8284  -0.9304  -0.1253
 21Z  C06   C  CR5   0   0.617  -1.9449  -2.0189  -0.1497
 21Z  C07   C  CR5   0   0.362  -0.4446  -0.4248  -0.0132
 21Z  C08   C  C     0   0.368  -4.2482  -1.0070  -0.1041
 21Z  C09   C  CR6   0   0.391   2.0319  -0.3520   0.0518
 21Z  C10   C  CR6   0  -0.032  -5.0367   0.2616  -0.0955
 21Z  C11   C  CR16  0  -0.340   3.0902   0.5589   0.0790
 21Z  C12   C  CR6   0  -0.192   4.3918   0.0927   0.0822
 21Z  C13   C  CR16  0  -0.256   4.6862  -1.2637   0.0507
 21Z  C14   C  CR16  0  -0.233   3.6271  -2.1552   0.0239
 21Z  C15   C  CR16  0  -0.291   2.3102  -1.7193   0.0250
 21Z  C16   C  CR16  0  -0.284  -6.0865   0.3941   0.8120
 21Z  C17   C  CR16  0  -0.244  -6.8468   1.5528   0.8367
 21Z  C18   C  CR16  0  -0.254  -6.5858   2.5779  -0.0651
 21Z  C19   C  CR16  0  -0.240  -5.5615   2.4393  -0.9910
 21Z  C20   C  CR16  0  -0.290  -4.7850   1.2882  -1.0034
 21Z  O21   O  O     0  -0.468  -4.8448  -2.0872  -0.0648
 21Z  O22   O  OS    0  -0.654   5.2320   2.5459  -0.3093
 21Z  O23   O  OS    0  -0.654   6.8879   0.6536  -0.4556
 21Z  S24   S  S2    0   0.177  -1.8845   0.5450   0.0067
 21Z  S25   S  S     0   1.366   5.7256   1.2647   0.1652
 21Z  HN02  H  HNH1  0   0.433   0.7207   1.2012   0.1037
 21Z  HN03  H  HNH2  0   0.406  -1.5942  -4.0160  -0.2289
 21Z  HN0A  H  HNH2  0   0.415  -3.2715  -3.5525  -0.2296
 21Z  HN04  H  HNC2  0   0.419   5.3445   1.8753   2.2981
 21Z  HN0B  H  HNC2  0   0.418   6.4668   0.6370   2.1987
 21Z  H11   H  HCR6  0   0.300   2.8875   1.6229   0.0928
 21Z  H13   H  HCR6  0   0.285   5.7061  -1.6217   0.0416
 21Z  H14   H  HCR6  0   0.277   3.8245  -3.2182  -0.0023
 21Z  H15   H  HCR6  0   0.306   1.5101  -2.4403   0.0012
 21Z  H16   H  HCR6  0   0.261  -6.2981  -0.4046   1.5116
 21Z  H17   H  HCR6  0   0.263  -7.6473   1.6548   1.5576
 21Z  H18   H  HCR6  0   0.263  -7.1843   3.4794  -0.0490
 21Z  H19   H  HCR6  0   0.263  -5.3673   3.2252  -1.7091
 21Z  H20   H  HCR6  0   0.270  -4.0029   1.1840  -1.7453

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
 21Z  C07  N01   aromatic  1.301  0.020  1.301
 21Z  N01  C06   aromatic  1.358  0.020  1.358
 21Z  C09  N02   single    1.394  0.020  1.394
 21Z  N02  C07   single    1.346  0.020  1.346
 21Z  N02  HN02  single    0.860  0.020  1.020
 21Z  C06  N03   single    1.329  0.020  1.329
 21Z  N03  HN03  single    0.860  0.020  1.020
 21Z  N03  HN0A  single    0.860  0.020  1.020
 21Z  S25  N04   single    1.642  0.020  1.642
 21Z  N04  HN04  single    0.890  0.020  1.040
 21Z  N04  HN0B  single    0.890  0.020  1.040
 21Z  S24  C05   aromatic  1.756  0.020  1.756
 21Z  C05  C08   single    1.422  0.020  1.422
 21Z  C05  C06   aromatic  1.402  0.020  1.402
 21Z  S24  C07   aromatic  1.736  0.020  1.736
 21Z  C10  C08   single    1.494  0.020  1.494
 21Z  C08  O21   double    1.235  0.020  1.235
 21Z  C15  C09   aromatic  1.396  0.020  1.396
 21Z  C11  C09   aromatic  1.397  0.020  1.397
 21Z  C16  C10   aromatic  1.394  0.020  1.394
 21Z  C20  C10   aromatic  1.393  0.020  1.393
 21Z  C12  C11   aromatic  1.383  0.020  1.383
 21Z  C11  H11   single    0.930  0.020  1.080
 21Z  C13  C12   aromatic  1.388  0.020  1.388
 21Z  S25  C12   single    1.777  0.020  1.777
 21Z  C13  C14   aromatic  1.385  0.020  1.385
 21Z  C13  H13   single    0.930  0.020  1.080
 21Z  C14  C15   aromatic  1.387  0.020  1.387
 21Z  C14  H14   single    0.930  0.020  1.080
 21Z  C15  H15   single    0.930  0.020  1.080
 21Z  C17  C16   aromatic  1.386  0.020  1.386
 21Z  C16  H16   single    0.930  0.020  1.080
 21Z  C18  C17   aromatic  1.390  0.020  1.390
 21Z  C17  H17   single    0.930  0.020  1.080
 21Z  C18  C19   aromatic  1.388  0.020  1.388
 21Z  C18  H18   single    0.930  0.020  1.080
 21Z  C19  C20   aromatic  1.389  0.020  1.389
 21Z  C19  H19   single    0.930  0.020  1.080
 21Z  C20  H20   single    0.930  0.020  1.080
 21Z  O22  S25   double    1.453  0.020  1.453
 21Z  O23  S25   double    1.453  0.020  1.453

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
 21Z  C07   N01  C06   111.14  3.000
 21Z  HN02  N02  C09   114.64  3.000
 21Z  HN02  N02  C07   115.83  3.000
 21Z  C09   N02  C07   129.53  3.000
 21Z  HN0A  N03  HN03  119.84  3.000
 21Z  HN0A  N03  C06   120.03  3.000
 21Z  HN03  N03  C06   120.10  3.000
 21Z  HN0B  N04  HN04  111.32  3.000
 21Z  HN0B  N04  S25   114.03  3.000
 21Z  HN04  N04  S25   113.80  3.000
 21Z  S24   C05  C08   125.50  3.000
 21Z  C08   C05  C06   125.99  3.000
 21Z  S24   C05  C06   108.35  3.000
 21Z  C05   C06  N03   125.51  3.000
 21Z  C05   C06  N01   115.87  3.000
 21Z  N03   C06  N01   118.62  3.000
 21Z  S24   C07  N02   118.59  3.000
 21Z  S24   C07  N01   116.02  3.000
 21Z  N02   C07  N01   125.39  3.000
 21Z  O21   C08  C10   119.20  3.000
 21Z  O21   C08  C05   122.01  3.000
 21Z  C10   C08  C05   118.78  3.000
 21Z  C15   C09  C11   119.22  3.000
 21Z  C11   C09  N02   116.24  3.000
 21Z  C15   C09  N02   124.54  3.000
 21Z  C20   C10  C16   119.35  3.000
 21Z  C20   C10  C08   121.77  3.000
 21Z  C16   C10  C08   118.82  3.000
 21Z  H11   C11  C12   120.49  3.000
 21Z  H11   C11  C09   119.93  3.000
 21Z  C12   C11  C09   119.58  3.000
 21Z  S25   C12  C13   119.08  3.000
 21Z  S25   C12  C11   118.96  3.000
 21Z  C13   C12  C11   121.94  3.000
 21Z  H13   C13  C14   120.55  3.000
 21Z  H13   C13  C12   121.59  3.000
 21Z  C14   C13  C12   117.86  3.000
 21Z  H14   C14  C15   118.82  3.000
 21Z  H14   C14  C13   119.59  3.000
 21Z  C15   C14  C13   121.59  3.000
 21Z  H15   C15  C14   119.66  3.000
 21Z  H15   C15  C09   120.53  3.000
 21Z  C14   C15  C09   119.81  3.000
 21Z  H16   C16  C17   119.87  3.000
 21Z  H16   C16  C10   119.85  3.000
 21Z  C17   C16  C10   120.28  3.000
 21Z  H17   C17  C18   120.10  3.000
 21Z  H17   C17  C16   119.77  3.000
 21Z  C18   C17  C16   120.13  3.000
 21Z  H18   C18  C19   120.08  3.000
 21Z  H18   C18  C17   120.06  3.000
 21Z  C19   C18  C17   119.86  3.000
 21Z  H19   C19  C20   119.72  3.000
 21Z  H19   C19  C18   120.18  3.000
 21Z  C20   C19  C18   120.09  3.000
 21Z  H20   C20  C19   119.32  3.000
 21Z  H20   C20  C10   120.39  3.000
 21Z  C19   C20  C10   120.26  3.000
 21Z  C07   S24  C05    88.60  3.000
 21Z  O23   S25  O22   120.22  3.000
 21Z  O23   S25  C12   107.65  3.000
 21Z  O22   S25  C12   108.14  3.000
 21Z  O23   S25  N04   106.55  3.000
 21Z  O22   S25  N04   106.45  3.000
 21Z  C12   S25  N04   107.19  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
 21Z  CONST_01  C05   S24  C07  N01     0.00   0.0  0
 21Z  CONST_02  S24   C05  C06  N01     0.00   0.0  0
 21Z  CONST_03  C07   N01  C06  C05     0.00   0.0  0
 21Z  CONST_04  S24   C07  N01  C06     0.00   0.0  0
 21Z  CONST_05  C07   S24  C05  C06     0.00   0.0  0
 21Z  CONST_06  C13   C14  C15  C09     0.00   0.0  0
 21Z  CONST_07  C13   C12  C11  C09     0.00   0.0  0
 21Z  CONST_08  C18   C17  C16  C10     0.00   0.0  0
 21Z  CONST_09  C18   C19  C20  C10     0.00   0.0  0
 21Z  CONST_10  C14   C15  C09  C11     0.00   0.0  0
 21Z  CONST_11  C14   C13  C12  C11     0.00   0.0  0
 21Z  CONST_12  C15   C09  C11  C12     0.00   0.0  0
 21Z  CONST_13  C15   C14  C13  C12     0.00   0.0  0
 21Z  CONST_14  C19   C20  C10  C16     0.00   0.0  0
 21Z  CONST_15  C19   C18  C17  C16     0.00   0.0  0
 21Z  CONST_16  C20   C10  C16  C17     0.00   0.0  0
 21Z  CONST_17  C20   C19  C18  C17     0.00   0.0  0
 21Z  CONST_18  C08   C05  C06  N01   180.00   0.0  0
 21Z  CONST_19  C14   C15  C09  N02   180.00   0.0  0
 21Z  CONST_20  C12   C11  C09  N02   180.00   0.0  0
 21Z  CONST_21  C06   N01  C07  N02   180.00   0.0  0
 21Z  CONST_22  C05   S24  C07  N02   180.00   0.0  0
 21Z  CONST_23  C07   N01  C06  N03   180.00   0.0  0
 21Z  CONST_24  S24   C05  C06  N03   180.00   0.0  0
 21Z  CONST_25  C08   C05  S24  C07   180.00   0.0  0
 21Z  CONST_26  C17   C16  C10  C08   180.00   0.0  0
 21Z  CONST_27  C19   C20  C10  C08   180.00   0.0  0
 21Z  CONST_28  S25   C12  C11  C09   180.00   0.0  0
 21Z  CONST_29  S25   C12  C13  C14   180.00   0.0  0
 21Z  CONST_30  H14   C14  C15  C09   180.00   0.0  0
 21Z  CONST_31  H17   C17  C16  C10   180.00   0.0  0
 21Z  CONST_32  H19   C19  C20  C10   180.00   0.0  0
 21Z  CONST_33  H15   C15  C09  C11   180.00   0.0  0
 21Z  CONST_34  H13   C13  C12  C11   180.00   0.0  0
 21Z  CONST_35  H11   C11  C12  C13   180.00   0.0  0
 21Z  CONST_36  H20   C20  C10  C16   180.00   0.0  0
 21Z  CONST_37  H18   C18  C17  C16   180.00   0.0  0
 21Z  CONST_38  H16   C16  C17  C18   180.00   0.0  0
 21Z  CONST_39  HN03  N03  C06  N01     0.00   0.0  0
 21Z  CONST_40  HN0A  N03  C06  N01   180.00   0.0  0
 21Z  Var_01    C09   N02  C07  N01    -0.12  30.0  2
 21Z  Var_02    C16   C10  C08  C05  -133.07  30.0  2
 21Z  Var_03    C10   C08  C05  C06  -179.29  30.0  2
 21Z  Var_04    C15   C09  N02  C07    -2.45  30.0  2
 21Z  Var_05    C11   C12  S25  N04    92.01  30.0  2
 21Z  Var_06    HN04  N04  S25  C12   -63.90  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
 21Z  plan-1  N01   0.020
 21Z  plan-1  N02   0.020
 21Z  plan-1  N03   0.020
 21Z  plan-1  C05   0.020
 21Z  plan-1  C06   0.020
 21Z  plan-1  C07   0.020
 21Z  plan-1  C08   0.020
 21Z  plan-1  S24   0.020
 21Z  plan-2  N02   0.020
 21Z  plan-2  C09   0.020
 21Z  plan-2  C11   0.020
 21Z  plan-2  C12   0.020
 21Z  plan-2  C13   0.020
 21Z  plan-2  C14   0.020
 21Z  plan-2  C15   0.020
 21Z  plan-2  S25   0.020
 21Z  plan-2  H11   0.020
 21Z  plan-2  H13   0.020
 21Z  plan-2  H14   0.020
 21Z  plan-2  H15   0.020
 21Z  plan-3  C08   0.020
 21Z  plan-3  C10   0.020
 21Z  plan-3  C16   0.020
 21Z  plan-3  C17   0.020
 21Z  plan-3  C18   0.020
 21Z  plan-3  C19   0.020
 21Z  plan-3  C20   0.020
 21Z  plan-3  H16   0.020
 21Z  plan-3  H17   0.020
 21Z  plan-3  H18   0.020
 21Z  plan-3  H19   0.020
 21Z  plan-3  H20   0.020
 21Z  plan-4  N03   0.020
 21Z  plan-4  C06   0.020
 21Z  plan-4  HN03  0.020
 21Z  plan-4  HN0A  0.020
 21Z  plan-5  C05   0.020
 21Z  plan-5  C08   0.020
 21Z  plan-5  C10   0.020
 21Z  plan-5  O21   0.020

