# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 20:17:29 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 4-{[4-amino-5-(3-fluorobenzoyl)-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(F)c3
#
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
 X42  X42  4-{[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide  ligand  39  26  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X42
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
 X42  N01   N  N     0  -0.480   0.1299   1.2776   0.2565
 X42  N02   N  NH1   0  -0.762  -0.7082  -0.8219  -0.3927
 X42  N03   N  NH2   0  -0.823   1.3374   3.1683   0.8096
 X42  N04   N  NC2   0  -0.879  -7.0986  -0.8491   1.3116
 X42  C05   C  CR5   0  -0.476   2.4606   1.0983   0.2143
 X42  C06   C  CR5   0   0.620   1.3265   1.8916   0.4412
 X42  C07   C  CR5   0   0.364   0.2888   0.0450  -0.1260
 X42  C08   C  CR6   0   0.383  -2.0835  -0.6373  -0.3217
 X42  C09   C  C     0   0.372   3.8114   1.5303   0.2958
 X42  C10   C  CR6   0  -0.021   4.8986   0.5319   0.0538
 X42  C11   C  CR16  0  -0.294   5.9343   0.8539  -0.8199
 X42  C12   C  CR16  0  -0.229   6.9624  -0.0502  -1.0392
 X42  C13   C  CR16  0  -0.409   6.9882  -1.2689  -0.3734
 X42  C14   C  CR6   0   0.546   5.9633  -1.5551   0.5063
 X42  C15   C  CR16  0  -0.447   4.9147  -0.6845   0.7315
 X42  C16   C  CR16  0  -0.340  -2.8754  -1.7310  -0.6904
 X42  C17   C  CR16  0  -0.221  -4.2511  -1.6494  -0.6592
 X42  C18   C  CR6   0  -0.228  -4.8574  -0.4660  -0.2528
 X42  C19   C  CR16  0  -0.219  -4.0837   0.6244   0.1157
 X42  C20   C  CR16  0  -0.294  -2.7017   0.5473   0.0845
 X42  O21   O  O     0  -0.463   4.1169   2.7008   0.5371
 X42  O22   O  OS    0  -0.659  -7.1596  -1.3356  -1.1208
 X42  O23   O  OS    0  -0.658  -6.9915   1.0388  -0.2938
 X42  F24   F  F     0  -0.312   5.9857  -2.7184   1.1740
 X42  S25   S  S2    0   0.185   1.9290  -0.4971  -0.2914
 X42  S26   S  S     0   1.363  -6.6206  -0.3623  -0.1849
 X42  HN02  H  HNH1  0   0.434  -0.4230  -1.7424  -0.6942
 X42  HN03  H  HNH2  0   0.408   0.4724   3.6483   0.9880
 X42  HN0A  H  HNH2  0   0.416   2.2113   3.6433   0.9594
 X42  HN04  H  HNC2  0   0.417  -6.7570  -0.2565   2.0601
 X42  HN0B  H  HNC2  0   0.416  -6.9091  -1.8264   1.5034
 X42  H11   H  HCR6  0   0.266   5.9288   1.8022  -1.3407
 X42  H12   H  HCR6  0   0.275   7.7569   0.1926  -1.7318
 X42  H13   H  HCR6  0   0.287   7.7895  -1.9786  -0.5324
 X42  H15   H  HCR6  0   0.291   4.1443  -0.9437   1.4472
 X42  H16   H  HCR6  0   0.290  -2.4079  -2.6530  -1.0125
 X42  H17   H  HCR6  0   0.288  -4.8365  -2.5073  -0.9603
 X42  H19   H  HCR6  0   0.286  -4.5437   1.5517   0.4289
 X42  H20   H  HCR6  0   0.306  -2.1175   1.4063   0.3697

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
 X42  C06  N01   aromatic  1.358  0.020  1.358
 X42  N01  C07   aromatic  1.300  0.020  1.300
 X42  C07  N02   single    1.348  0.020  1.348
 X42  N02  C08   single    1.389  0.020  1.389
 X42  N02  HN02  single    0.860  0.020  1.020
 X42  N03  C06   single    1.329  0.020  1.329
 X42  N03  HN03  single    0.860  0.020  1.020
 X42  N03  HN0A  single    0.860  0.020  1.020
 X42  S26  N04   single    1.645  0.020  1.645
 X42  N04  HN04  single    0.890  0.020  1.040
 X42  N04  HN0B  single    0.890  0.020  1.040
 X42  C06  C05   aromatic  1.403  0.020  1.403
 X42  C09  C05   single    1.421  0.020  1.421
 X42  C05  S25   aromatic  1.756  0.020  1.756
 X42  C07  S25   aromatic  1.735  0.020  1.735
 X42  C08  C16   aromatic  1.400  0.020  1.400
 X42  C08  C20   aromatic  1.397  0.020  1.397
 X42  O21  C09   double    1.233  0.020  1.233
 X42  C09  C10   single    1.496  0.020  1.496
 X42  C10  C15   aromatic  1.392  0.020  1.392
 X42  C10  C11   aromatic  1.393  0.020  1.393
 X42  C11  C12   aromatic  1.386  0.020  1.386
 X42  C11  H11   single    0.930  0.020  1.080
 X42  C12  C13   aromatic  1.389  0.020  1.389
 X42  C12  H12   single    0.930  0.020  1.080
 X42  C14  C13   aromatic  1.381  0.020  1.381
 X42  C13  H13   single    0.930  0.020  1.080
 X42  C15  C14   aromatic  1.381  0.020  1.381
 X42  C14  F24   single    1.341  0.020  1.341
 X42  C15  H15   single    0.930  0.020  1.080
 X42  C16  C17   aromatic  1.378  0.020  1.378
 X42  C16  H16   single    0.930  0.020  1.080
 X42  C17  C18   aromatic  1.390  0.020  1.390
 X42  C17  H17   single    0.930  0.020  1.080
 X42  C19  C18   aromatic  1.387  0.020  1.387
 X42  C18  S26   single    1.767  0.020  1.767
 X42  C20  C19   aromatic  1.385  0.020  1.385
 X42  C19  H19   single    0.930  0.020  1.080
 X42  C20  H20   single    0.930  0.020  1.080
 X42  O22  S26   double    1.454  0.020  1.454
 X42  S26  O23   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
 X42  C07   N01  C06   111.16  3.000
 X42  HN02  N02  C08   114.58  3.000
 X42  HN02  N02  C07   115.88  3.000
 X42  C08   N02  C07   129.54  3.000
 X42  HN0A  N03  HN03  119.71  3.000
 X42  HN0A  N03  C06   120.15  3.000
 X42  HN03  N03  C06   120.06  3.000
 X42  HN0B  N04  HN04  111.14  3.000
 X42  HN0B  N04  S26   113.77  3.000
 X42  HN04  N04  S26   113.63  3.000
 X42  S25   C05  C09   125.50  3.000
 X42  S25   C05  C06   108.40  3.000
 X42  C09   C05  C06   125.99  3.000
 X42  C05   C06  N03   125.57  3.000
 X42  C05   C06  N01   115.78  3.000
 X42  N03   C06  N01   118.65  3.000
 X42  S25   C07  N02   118.64  3.000
 X42  S25   C07  N01   116.08  3.000
 X42  N02   C07  N01   125.27  3.000
 X42  C20   C08  C16   119.27  3.000
 X42  C20   C08  N02   124.45  3.000
 X42  C16   C08  N02   116.28  3.000
 X42  O21   C09  C10   119.01  3.000
 X42  C10   C09  C05   118.61  3.000
 X42  O21   C09  C05   122.37  3.000
 X42  C15   C10  C11   119.91  3.000
 X42  C11   C10  C09   119.19  3.000
 X42  C15   C10  C09   120.85  3.000
 X42  H11   C11  C12   119.95  3.000
 X42  H11   C11  C10   120.05  3.000
 X42  C12   C11  C10   119.99  3.000
 X42  H12   C12  C13   119.36  3.000
 X42  H12   C12  C11   119.97  3.000
 X42  C13   C12  C11   120.67  3.000
 X42  H13   C13  C14   120.49  3.000
 X42  H13   C13  C12   121.25  3.000
 X42  C14   C13  C12   118.26  3.000
 X42  F24   C14  C15   118.56  3.000
 X42  F24   C14  C13   118.98  3.000
 X42  C15   C14  C13   122.46  3.000
 X42  H15   C15  C14   119.79  3.000
 X42  H15   C15  C10   121.50  3.000
 X42  C14   C15  C10   118.68  3.000
 X42  H16   C16  C17   119.21  3.000
 X42  H16   C16  C08   119.96  3.000
 X42  C17   C16  C08   120.83  3.000
 X42  H17   C17  C18   121.37  3.000
 X42  H17   C17  C16   119.15  3.000
 X42  C18   C17  C16   119.49  3.000
 X42  S26   C18  C19   120.01  3.000
 X42  S26   C18  C17   119.75  3.000
 X42  C19   C18  C17   120.23  3.000
 X42  H19   C19  C20   118.61  3.000
 X42  H19   C19  C18   120.92  3.000
 X42  C20   C19  C18   120.47  3.000
 X42  H20   C20  C19   119.40  3.000
 X42  H20   C20  C08   120.89  3.000
 X42  C19   C20  C08   119.71  3.000
 X42  C07   S25  C05    88.56  3.000
 X42  O23   S26  O22   120.16  3.000
 X42  O23   S26  C18   107.95  3.000
 X42  O22   S26  C18   107.81  3.000
 X42  O23   S26  N04   106.22  3.000
 X42  O22   S26  N04   106.25  3.000
 X42  C18   S26  N04   107.91  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
 X42  CONST_01  S25   C05  C06  N01    0.00   0.0  0
 X42  CONST_02  C05   S25  C07  N01    0.00   0.0  0
 X42  CONST_03  C07   N01  C06  C05    0.00   0.0  0
 X42  CONST_04  S25   C07  N01  C06    0.00   0.0  0
 X42  CONST_05  C07   S25  C05  C06    0.00   0.0  0
 X42  CONST_06  C18   C17  C16  C08    0.00   0.0  0
 X42  CONST_07  C18   C19  C20  C08    0.00   0.0  0
 X42  CONST_08  C13   C14  C15  C10    0.00   0.0  0
 X42  CONST_09  C13   C12  C11  C10    0.00   0.0  0
 X42  CONST_10  C14   C15  C10  C11    0.00   0.0  0
 X42  CONST_11  C14   C13  C12  C11    0.00   0.0  0
 X42  CONST_12  C15   C10  C11  C12    0.00   0.0  0
 X42  CONST_13  C15   C14  C13  C12    0.00   0.0  0
 X42  CONST_14  C19   C20  C08  C16    0.00   0.0  0
 X42  CONST_15  C19   C18  C17  C16    0.00   0.0  0
 X42  CONST_16  C20   C08  C16  C17    0.00   0.0  0
 X42  CONST_17  C20   C19  C18  C17    0.00   0.0  0
 X42  CONST_18  C09   C05  C06  N01  180.00   0.0  0
 X42  CONST_19  C06   N01  C07  N02  180.00   0.0  0
 X42  CONST_20  C05   S25  C07  N02  180.00   0.0  0
 X42  CONST_21  C17   C16  C08  N02  180.00   0.0  0
 X42  CONST_22  C19   C20  C08  N02  180.00   0.0  0
 X42  CONST_23  C07   N01  C06  N03  180.00   0.0  0
 X42  CONST_24  S25   C05  C06  N03  180.00   0.0  0
 X42  CONST_25  C09   C05  S25  C07  180.00   0.0  0
 X42  CONST_26  C14   C15  C10  C09  180.00   0.0  0
 X42  CONST_27  C12   C11  C10  C09  180.00   0.0  0
 X42  CONST_28  F24   C14  C15  C10  180.00   0.0  0
 X42  CONST_29  F24   C14  C13  C12  180.00   0.0  0
 X42  CONST_30  S26   C18  C17  C16  180.00   0.0  0
 X42  CONST_31  S26   C18  C19  C20  180.00   0.0  0
 X42  CONST_32  H17   C17  C16  C08  180.00   0.0  0
 X42  CONST_33  H19   C19  C20  C08  180.00   0.0  0
 X42  CONST_34  H12   C12  C11  C10  180.00   0.0  0
 X42  CONST_35  H15   C15  C10  C11  180.00   0.0  0
 X42  CONST_36  H13   C13  C12  C11  180.00   0.0  0
 X42  CONST_37  H11   C11  C12  C13  180.00   0.0  0
 X42  CONST_38  H20   C20  C08  C16  180.00   0.0  0
 X42  CONST_39  H16   C16  C17  C18  180.00   0.0  0
 X42  CONST_40  HN03  N03  C06  N01    0.00   0.0  0
 X42  CONST_41  HN0A  N03  C06  N01  180.00   0.0  0
 X42  Var_01    C08   N02  C07  N01   -0.56  30.0  2
 X42  Var_02    C15   C10  C09  C05  -51.20  30.0  2
 X42  Var_03    C10   C09  C05  C06  178.46  30.0  2
 X42  Var_04    C16   C08  N02  C07  178.78  30.0  2
 X42  Var_05    C17   C18  S26  N04   89.18  30.0  1
 X42  Var_06    HN04  N04  S26  C18   62.93  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
 X42  plan-1  N01   0.020
 X42  plan-1  N02   0.020
 X42  plan-1  N03   0.020
 X42  plan-1  C05   0.020
 X42  plan-1  C06   0.020
 X42  plan-1  C07   0.020
 X42  plan-1  C09   0.020
 X42  plan-1  S25   0.020
 X42  plan-2  N02   0.020
 X42  plan-2  C08   0.020
 X42  plan-2  C16   0.020
 X42  plan-2  C17   0.020
 X42  plan-2  C18   0.020
 X42  plan-2  C19   0.020
 X42  plan-2  C20   0.020
 X42  plan-2  S26   0.020
 X42  plan-2  H16   0.020
 X42  plan-2  H17   0.020
 X42  plan-2  H19   0.020
 X42  plan-2  H20   0.020
 X42  plan-3  C09   0.020
 X42  plan-3  C10   0.020
 X42  plan-3  C11   0.020
 X42  plan-3  C12   0.020
 X42  plan-3  C13   0.020
 X42  plan-3  C14   0.020
 X42  plan-3  C15   0.020
 X42  plan-3  F24   0.020
 X42  plan-3  H11   0.020
 X42  plan-3  H12   0.020
 X42  plan-3  H13   0.020
 X42  plan-3  H15   0.020
 X42  plan-4  N03   0.020
 X42  plan-4  C06   0.020
 X42  plan-4  HN03  0.020
 X42  plan-4  HN0A  0.020
 X42  plan-5  C05   0.020
 X42  plan-5  C09   0.020
 X42  plan-5  C10   0.020
 X42  plan-5  O21   0.020

