# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 07:55:45 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Nc1ccc2NC(=C[S](=O)(=O)c2c1)C3=C(O)c4cc(F)ccc4N(Cc5ccc(F)cc5)C3=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
 T18  T18  N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide  ligand  57  38  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_T18
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
 T18  C1    C  CR16  0  -0.233  -4.0080   1.7426  -0.4416
 T18  C2    C  CR6   0   0.275  -4.8637   0.8770   0.2492
 T18  C3    C  CR16  0  -0.339  -2.7066   1.3847  -0.6993
 T18  C4    C  CR16  0  -0.284  -4.3900  -0.3497   0.6705
 T18  C5    C  CR6   0   0.483  -2.2084   0.1499  -0.2668
 T18  C6    C  CR6   0  -0.277  -3.0688  -0.7091   0.4154
 T18  S7    S  S     0   1.240  -2.5655  -2.3410   0.8316
 T18  C8    C  C1    0  -0.596  -0.8491  -2.1749   0.8094
 T18  C9    C  C     0   0.464  -0.2346  -1.1937   0.1200
 T18  N10   N  NH1   0  -0.738  -0.8863  -0.1589  -0.4693
 T18  N11   N  NC1   0  -0.824  -6.1902   1.2817   0.5301
 T18  S12   S  S     0   1.318  -7.3232   1.2756  -0.6925
 T18  C13   C  CH3   0  -0.795  -7.6000  -0.4315  -1.0992
 T18  O14   O  OS    0  -0.660  -8.5344   1.8247  -0.1101
 T18  O15   O  OS    0  -0.653  -6.7116   1.9240  -1.8395
 T18  O16   O  OS    0  -0.676  -3.0290  -2.6722   2.1790
 T18  O17   O  OS    0  -0.665  -3.0082  -3.2406  -0.2334
 T18  C18   C  CR6   0   0.550   5.4008  -2.5058  -2.0078
 T18  C19   C  CR16  0  -0.406   6.0954  -1.6553  -1.1619
 T18  C20   C  CR16  0  -0.291   5.4016  -0.9128  -0.2327
 T18  C21   C  CR16  0  -0.497   4.0385  -2.6203  -1.9463
 T18  C22   C  CR66  0  -0.011   3.3235  -1.8697  -1.0041
 T18  C23   C  CR66  0   0.375   4.0067  -1.0078  -0.1267
 T18  N24   N  NR6   0  -0.628   3.3142  -0.2718   0.8158
 T18  C25   C  CR6   0   0.571   1.9352  -0.2797   0.9032
 T18  C26   C  CR6   0  -0.413   1.2374  -1.1677   0.0054
 T18  C27   C  CR6   0   0.505   1.8858  -1.9412  -0.9041
 T18  O29   O  OH1   0  -0.576   1.1624  -2.7265  -1.6856
 T18  C30   C  CH2   0  -0.409   4.0451   0.5512   1.7671
 T18  O31   O  O     0  -0.472   1.3416   0.4251   1.7090
 T18  C32   C  CR6   0   0.081   4.5450   1.8538   1.1946
 T18  C33   C  CR16  0  -0.269   3.9139   2.4871   0.1302
 T18  C34   C  CR6   0   0.515   5.4633   4.2916   0.2651
 T18  C35   C  CR16  0  -0.397   6.1172   3.6901   1.3229
 T18  C36   C  CR16  0  -0.395   4.3698   3.7098  -0.3442
 T18  C37   C  CR16  0  -0.278   5.6499   2.4667   1.7788
 T18  F38   F  F     0  -0.315   5.9064   5.4768  -0.1852
 T18  H1    H  HCR6  0   0.285  -4.3622   2.7146  -0.7530
 T18  H3    H  HCR6  0   0.294  -2.0502   2.0721  -1.2179
 T18  H4    H  HCR6  0   0.297  -5.0419  -1.0295   1.2063
 T18  HN10  H  HNH1  0   0.429  -0.3273   0.5209  -0.9622
 T18  HN11  H  HNC1  0   0.426  -6.5709   0.9325   1.4038
 T18  H13   H  HCH3  0   0.299  -7.9834  -0.9507  -0.2240
 T18  H13A  H  HCH3  0   0.312  -8.3307  -0.4676  -1.9056
 T18  H13B  H  HCH3  0   0.292  -6.6664  -0.8812  -1.4305
 T18  H19   H  HCR6  0   0.300   7.1715  -1.5696  -1.2321
 T18  H20   H  HCR6  0   0.300   5.9673  -0.2496   0.4028
 T18  H21   H  HCR6  0   0.280   3.5542  -3.2984  -2.6378
 T18  HO29  H  HOH1  0   0.502   1.6905  -3.2371  -2.3094
 T18  H30   H  HCH2  0   0.311   3.3768   0.7504   2.6021
 T18  H30A  H  HCH2  0   0.286   4.8724  -0.0309   2.1747
 T18  H33   H  HCR6  0   0.259   3.0582   2.0346  -0.3543
 T18  H35   H  HCR6  0   0.282   6.9763   4.1627   1.7803
 T18  H36   H  HCR6  0   0.282   3.8769   4.2008  -1.1729
 T18  H37   H  HCR6  0   0.268   6.1611   1.9844   2.6036
 T18  H8    H  H     0   0.326  -0.2929  -2.9598   1.3024
 T18  F28   F  F     0  -0.308   6.0815  -3.2262  -2.9080

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
 T18  C1   C2    aromatic  1.400  0.020  1.400
 T18  C1   C3    aromatic  1.374  0.020  1.374
 T18  C1   H1    single    0.930  0.020  1.080
 T18  C2   C4    aromatic  1.381  0.020  1.381
 T18  C2   N11   single    1.415  0.020  1.415
 T18  C3   C5    aromatic  1.400  0.020  1.400
 T18  C3   H3    single    0.930  0.020  1.080
 T18  C4   C6    aromatic  1.393  0.020  1.393
 T18  C4   H4    single    0.930  0.020  1.080
 T18  C5   C6    aromatic  1.394  0.020  1.394
 T18  C5   N10   single    1.373  0.020  1.373
 T18  C6   S7    single    1.758  0.020  1.758
 T18  S7   C8    single    1.725  0.020  1.725
 T18  S7   O16   double    1.463  0.020  1.463
 T18  S7   O17   double    1.463  0.020  1.463
 T18  C8   C9    double    1.347  0.020  1.347
 T18  C9   N10   single    1.357  0.020  1.357
 T18  C9   C26   single    1.477  0.020  1.477
 T18  N10  HN10  single    0.860  0.020  1.020
 T18  N11  S12   single    1.667  0.020  1.667
 T18  N11  HN11  single    0.890  0.020  1.040
 T18  S12  C13   single    1.777  0.020  1.777
 T18  S12  O14   double    1.452  0.020  1.452
 T18  S12  O15   double    1.453  0.020  1.453
 T18  C13  H13   single    0.970  0.020  1.090
 T18  C13  H13A  single    0.970  0.020  1.090
 T18  C13  H13B  single    0.970  0.020  1.090
 T18  C18  C19   aromatic  1.386  0.020  1.386
 T18  C18  C21   aromatic  1.368  0.020  1.368
 T18  C18  F28   single    1.339  0.020  1.339
 T18  C19  C20   aromatic  1.377  0.020  1.377
 T18  C19  H19   single    0.930  0.020  1.080
 T18  C20  C23   aromatic  1.402  0.020  1.402
 T18  C20  H20   single    0.930  0.020  1.080
 T18  C21  C22   aromatic  1.401  0.020  1.401
 T18  C21  H21   single    0.930  0.020  1.080
 T18  C22  C23   aromatic  1.407  0.020  1.407
 T18  C22  C27   single    1.443  0.020  1.443
 T18  C23  N24   single    1.382  0.020  1.382
 T18  N24  C25   single    1.382  0.020  1.382
 T18  N24  C30   single    1.455  0.020  1.455
 T18  C25  C26   single    1.443  0.020  1.443
 T18  C25  O31   double    1.224  0.020  1.224
 T18  C26  C27   double    1.359  0.020  1.359
 T18  C27  O29   single    1.323  0.020  1.323
 T18  O29  HO29  single    0.850  0.020  0.980
 T18  C30  C32   single    1.508  0.020  1.508
 T18  C30  H30   single    0.970  0.020  1.090
 T18  C30  H30A  single    0.970  0.020  1.090
 T18  C32  C33   aromatic  1.390  0.020  1.390
 T18  C32  C37   aromatic  1.392  0.020  1.392
 T18  C33  C36   aromatic  1.388  0.020  1.388
 T18  C33  H33   single    0.930  0.020  1.080
 T18  C34  C35   aromatic  1.381  0.020  1.381
 T18  C34  C36   aromatic  1.380  0.020  1.380
 T18  C34  F38   single    1.343  0.020  1.343
 T18  C35  C37   aromatic  1.387  0.020  1.387
 T18  C35  H35   single    0.930  0.020  1.080
 T18  C36  H36   single    0.930  0.020  1.080
 T18  C37  H37   single    0.930  0.020  1.080
 T18  C8   H8    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
 T18  H1    C1   C3    119.39  3.000
 T18  H1    C1   C2    119.88  3.000
 T18  C3    C1   C2    120.70  3.000
 T18  N11   C2   C4    121.01  3.000
 T18  N11   C2   C1    119.62  3.000
 T18  C4    C2   C1    119.36  3.000
 T18  H3    C3   C5    119.49  3.000
 T18  H3    C3   C1    119.91  3.000
 T18  C5    C3   C1    120.58  3.000
 T18  H4    C4   C6    119.96  3.000
 T18  H4    C4   C2    120.12  3.000
 T18  C6    C4   C2    119.92  3.000
 T18  N10   C5   C6    121.87  3.000
 T18  N10   C5   C3    119.71  3.000
 T18  C6    C5   C3    118.36  3.000
 T18  S7    C6   C5    120.74  3.000
 T18  S7    C6   C4    117.89  3.000
 T18  C5    C6   C4    121.07  3.000
 T18  O17   S7   O16   115.81  3.000
 T18  O17   S7   C8    110.56  3.000
 T18  O16   S7   C8    110.43  3.000
 T18  O17   S7   C6    108.18  3.000
 T18  O16   S7   C6    109.73  3.000
 T18  C8    S7   C6    101.10  3.000
 T18  H8    C8   C9    121.83  3.000
 T18  H8    C8   S7    115.87  3.000
 T18  C9    C8   S7    122.05  3.000
 T18  C26   C9   N10   115.56  3.000
 T18  C26   C9   C8    120.47  3.000
 T18  N10   C9   C8    123.93  3.000
 T18  HN10  N10  C9    117.38  3.000
 T18  HN10  N10  C5    117.01  3.000
 T18  C9    N10  C5    124.74  3.000
 T18  HN11  N11  S12   112.03  3.000
 T18  HN11  N11  C2    115.09  3.000
 T18  S12   N11  C2    119.38  3.000
 T18  O15   S12  O14   119.94  3.000
 T18  O15   S12  C13   108.29  3.000
 T18  O14   S12  C13   108.98  3.000
 T18  O15   S12  N11   106.94  3.000
 T18  O14   S12  N11   105.75  3.000
 T18  C13   S12  N11   106.10  3.000
 T18  H13B  C13  H13A  109.67  3.000
 T18  H13B  C13  H13   110.50  3.000
 T18  H13A  C13  H13   110.09  3.000
 T18  H13B  C13  S12   109.47  3.000
 T18  H13A  C13  S12   107.82  3.000
 T18  H13   C13  S12   109.24  3.000
 T18  F28   C18  C21   119.43  3.000
 T18  F28   C18  C19   119.06  3.000
 T18  C21   C18  C19   121.51  3.000
 T18  H19   C19  C20   120.15  3.000
 T18  H19   C19  C18   120.50  3.000
 T18  C20   C19  C18   119.35  3.000
 T18  H20   C20  C23   121.25  3.000
 T18  H20   C20  C19   117.70  3.000
 T18  C23   C20  C19   121.05  3.000
 T18  H21   C21  C22   122.46  3.000
 T18  H21   C21  C18   117.96  3.000
 T18  C22   C21  C18   119.57  3.000
 T18  C27   C22  C23   118.10  3.000
 T18  C27   C22  C21   121.91  3.000
 T18  C23   C22  C21   119.98  3.000
 T18  N24   C23  C22   120.54  3.000
 T18  N24   C23  C20   120.93  3.000
 T18  C22   C23  C20   118.52  3.000
 T18  C30   N24  C25   117.60  3.000
 T18  C30   N24  C23   119.70  3.000
 T18  C25   N24  C23   122.70  3.000
 T18  O31   C25  C26   121.97  3.000
 T18  O31   C25  N24   121.49  3.000
 T18  C26   C25  N24   116.54  3.000
 T18  C27   C26  C25   122.42  3.000
 T18  C27   C26  C9    121.17  3.000
 T18  C25   C26  C9    116.40  3.000
 T18  O29   C27  C26   118.18  3.000
 T18  O29   C27  C22   122.23  3.000
 T18  C26   C27  C22   119.58  3.000
 T18  HO29  O29  C27   113.39  3.000
 T18  H30A  C30  H30   106.07  3.000
 T18  H30A  C30  C32   110.57  3.000
 T18  H30   C30  C32   109.68  3.000
 T18  H30A  C30  N24   108.87  3.000
 T18  H30   C30  N24   107.27  3.000
 T18  C32   C30  N24   114.02  3.000
 T18  C37   C32  C33   118.76  3.000
 T18  C37   C32  C30   118.96  3.000
 T18  C33   C32  C30   122.25  3.000
 T18  H33   C33  C36   118.34  3.000
 T18  H33   C33  C32   120.74  3.000
 T18  C36   C33  C32   120.92  3.000
 T18  F38   C34  C36   119.03  3.000
 T18  F38   C34  C35   119.00  3.000
 T18  C36   C34  C35   121.97  3.000
 T18  H35   C35  C37   120.93  3.000
 T18  H35   C35  C34   120.62  3.000
 T18  C37   C35  C34   118.45  3.000
 T18  H36   C36  C34   120.51  3.000
 T18  H36   C36  C33   120.78  3.000
 T18  C34   C36  C33   118.71  3.000
 T18  H37   C37  C35   118.94  3.000
 T18  H37   C37  C32   119.86  3.000
 T18  C35   C37  C32   121.20  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
 T18  CONST_01  C6   C4   C2   C1      0.00   0.0  0
 T18  CONST_02  C6   C5   C3   C1      0.00   0.0  0
 T18  CONST_03  C5   C3   C1   C2      0.00   0.0  0
 T18  CONST_04  C5   C6   C4   C2      0.00   0.0  0
 T18  CONST_05  C4   C2   C1   C3      0.00   0.0  0
 T18  CONST_06  C4   C6   C5   C3      0.00   0.0  0
 T18  CONST_07  C23  C20  C19  C18     0.00   0.0  0
 T18  CONST_08  C23  C22  C21  C18     0.00   0.0  0
 T18  CONST_09  C22  C21  C18  C19     0.00   0.0  0
 T18  CONST_10  C22  C23  C20  C19     0.00   0.0  0
 T18  CONST_11  C21  C18  C19  C20     0.00   0.0  0
 T18  CONST_12  C21  C22  C23  C20     0.00   0.0  0
 T18  CONST_13  C34  C36  C33  C32     0.00   0.0  0
 T18  CONST_14  C34  C35  C37  C32     0.00   0.0  0
 T18  CONST_15  C35  C37  C32  C33     0.00   0.0  0
 T18  CONST_16  C35  C34  C36  C33     0.00   0.0  0
 T18  CONST_17  C37  C32  C33  C36     0.00   0.0  0
 T18  CONST_18  C37  C35  C34  C36     0.00   0.0  0
 T18  CONST_19  C26  C25  N24  C23     0.00   0.0  0
 T18  CONST_20  N11  C2   C1   C3    180.00   0.0  0
 T18  CONST_21  N11  C2   C4   C6    180.00   0.0  0
 T18  CONST_22  F28  C18  C19  C20   180.00   0.0  0
 T18  CONST_23  F28  C18  C21  C22   180.00   0.0  0
 T18  CONST_24  C36  C33  C32  C30   180.00   0.0  0
 T18  CONST_25  C35  C37  C32  C30   180.00   0.0  0
 T18  CONST_26  F38  C34  C36  C33   180.00   0.0  0
 T18  CONST_27  F38  C34  C35  C37   180.00   0.0  0
 T18  CONST_28  O31  C25  N24  C23   180.00   0.0  0
 T18  CONST_29  C30  N24  C25  C26   180.00   0.0  0
 T18  CONST_30  H4   C4   C2   C1    180.00   0.0  0
 T18  CONST_31  H3   C3   C1   C2    180.00   0.0  0
 T18  CONST_32  H1   C1   C2   C4    180.00   0.0  0
 T18  CONST_33  H20  C20  C19  C18   180.00   0.0  0
 T18  CONST_34  H21  C21  C18  C19   180.00   0.0  0
 T18  CONST_35  H19  C19  C18  C21   180.00   0.0  0
 T18  CONST_36  H36  C36  C33  C32   180.00   0.0  0
 T18  CONST_37  H35  C35  C37  C32   180.00   0.0  0
 T18  CONST_38  H37  C37  C32  C33   180.00   0.0  0
 T18  CONST_39  H33  C33  C36  C34   180.00   0.0  0
 T18  CONST_42  O31  C25  N24  C30     0.00   0.0  0
 T18  Var_01    C9   N10  C5   C3    166.80  30.0  1
 T18  Var_02    C8   S7   C6   C4   -163.50  30.0  1
 T18  Var_03    C8   C9   N10  C5     11.12  30.0  1
 T18  Var_04    C9   C8   S7   C6    -22.44  30.0  1
 T18  Var_05    N10  C9   C8   S7      8.78  30.0  1
 T18  Var_06    C25  C26  C9   C8    -99.31  30.0  2
 T18  Var_07    C32  C30  N24  C23    77.87  30.0  3
 T18  Var_08    C33  C32  C30  N24    27.02  30.0  2
 T18  Var_09    C13  S12  N11  C2     68.25  30.0  3
 T18  Var_10    H13  C13  S12  N11    60.96  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
 T18  plan-1  C30   0.020
 T18  plan-1  C32   0.020
 T18  plan-1  C33   0.020
 T18  plan-1  C34   0.020
 T18  plan-1  C35   0.020
 T18  plan-1  C36   0.020
 T18  plan-1  C37   0.020
 T18  plan-1  F38   0.020
 T18  plan-1  H33   0.020
 T18  plan-1  H35   0.020
 T18  plan-1  H36   0.020
 T18  plan-1  H37   0.020
 T18  plan-2  C1    0.020
 T18  plan-2  C2    0.020
 T18  plan-2  C3    0.020
 T18  plan-2  C4    0.020
 T18  plan-2  C5    0.020
 T18  plan-2  C6    0.020
 T18  plan-2  S7    0.020
 T18  plan-2  N10   0.020
 T18  plan-2  N11   0.020
 T18  plan-2  H1    0.020
 T18  plan-2  H3    0.020
 T18  plan-2  H4    0.020
 T18  plan-3  C9    0.020
 T18  plan-3  C18   0.020
 T18  plan-3  C19   0.020
 T18  plan-3  C20   0.020
 T18  plan-3  C21   0.020
 T18  plan-3  C22   0.020
 T18  plan-3  C23   0.020
 T18  plan-3  N24   0.020
 T18  plan-3  C25   0.020
 T18  plan-3  C26   0.020
 T18  plan-3  C27   0.020
 T18  plan-3  O29   0.020
 T18  plan-3  C30   0.020
 T18  plan-3  O31   0.020
 T18  plan-3  H19   0.020
 T18  plan-3  H20   0.020
 T18  plan-3  H21   0.020
 T18  plan-3  F28   0.020
 T18  plan-4  C2    0.020
 T18  plan-4  N11   0.020
 T18  plan-4  S12   0.020
 T18  plan-4  HN11  0.020
 T18  plan-5  C5    0.020
 T18  plan-5  C9    0.020
 T18  plan-5  N10   0.020
 T18  plan-5  HN10  0.020

