# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 07:47:22 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)N2CCc3cc(O)c(O)cc3[C@@H]2c4ccccc4
#
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
 8F3  8F3  4-[[(1~{S})-6,7-bis(oxidanyl)-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]carbonyl]benzenesulfonamide  ligand  50  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8F3
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
 8F3  C12  C  CR16  0  -0.238   1.5945   0.3823   1.1593
 8F3  C11  C  CR16  0  -0.223   2.7803   0.9161   0.6821
 8F3  C10  C  CR6   0  -0.202   3.7503   0.0611   0.1788
 8F3  S1   S  S     0   1.366   5.2749   0.7353  -0.4355
 8F3  O1   O  OS    0  -0.655   5.8042  -0.1943  -1.4183
 8F3  O2   O  OS    0  -0.653   5.0307   2.1214  -0.7933
 8F3  N2   N  NC2   0  -0.878   6.3428   0.7542   0.8100
 8F3  C15  C  CR16  0  -0.229   3.5584  -1.3137   0.1573
 8F3  C14  C  CR16  0  -0.254   2.3781  -1.8387   0.6568
 8F3  C13  C  CR6   0  -0.091   1.3858  -0.9932   1.1407
 8F3  C16  C  C     0   0.524   0.1493  -1.5831   1.7516
 8F3  O3   O  O     0  -0.474   0.2671  -2.2782   2.7498
 8F3  N1   N  NT    0  -0.441  -1.0348  -1.2960   1.1791
 8F3  C8   C  CH2   0  -0.342  -2.2866  -1.6395   1.8323
 8F3  C9   C  CH2   0  -0.492  -2.9741  -0.3596   2.2782
 8F3  C5   C  CR6   0   0.053  -2.9813   0.6763   1.1852
 8F3  C4   C  CR16  0  -0.419  -3.8296   1.7810   1.2792
 8F3  C3   C  CR6   0   0.266  -3.8467   2.7604   0.3055
 8F3  O5   O  OH1   0  -0.645  -4.6507   3.8471   0.3344
 8F3  C2   C  CR6   0   0.290  -2.9886   2.6567  -0.8002
 8F3  O4   O  OH1   0  -0.636  -2.9665   3.5956  -1.7699
 8F3  C1   C  CR16  0  -0.369  -2.1481   1.5654  -0.8941
 8F3  C6   C  CR6   0   0.074  -2.1378   0.5741   0.0869
 8F3  C7   C  CH1   0  -0.280  -1.2142  -0.6069  -0.0925
 8F3  C18  C  CR6   0   0.184  -1.6784  -1.5976  -1.1524
 8F3  C17  C  CR16  0  -0.294  -2.9842  -1.6352  -1.6261
 8F3  C22  C  CR16  0  -0.243  -3.3667  -2.5835  -2.5683
 8F3  C21  C  CR16  0  -0.263  -2.4449  -3.5008  -3.0498
 8F3  C20  C  CR16  0  -0.247  -1.1350  -3.4661  -2.5854
 8F3  C19  C  CR16  0  -0.290  -0.7582  -2.5217  -1.6436
 8F3  H1   H  HCR6  0   0.281   0.8302   1.0464   1.5439
 8F3  H2   H  HCR6  0   0.291   2.9313   1.9867   0.6991
 8F3  H3   H  HNC2  0   0.419   6.6152  -0.1666   1.1344
 8F3  H4   H  HNC2  0   0.420   6.0666   1.3518   1.5809
 8F3  H5   H  HCR6  0   0.290   4.3134  -1.9776  -0.2414
 8F3  H6   H  HCR6  0   0.284   2.2295  -2.9108   0.6515
 8F3  H7   H  HCH2  0   0.263  -2.9164  -2.1860   1.1260
 8F3  H8   H  HCH2  0   0.279  -2.0939  -2.2992   2.6729
 8F3  H9   H  HCH2  0   0.257  -3.9952  -0.5876   2.5916
 8F3  H10  H  HCH2  0   0.256  -2.4607   0.0382   3.1590
 8F3  H11  H  HCR6  0   0.268  -4.4955   1.8684   2.1320
 8F3  H12  H  HOH1  0   0.482  -5.1864   3.8574   1.1352
 8F3  H13  H  HOH1  0   0.473  -3.5748   4.3131  -1.5582
 8F3  H14  H  HCR6  0   0.259  -1.4858   1.4900  -1.7498
 8F3  H15  H  HCH1  0   0.301  -0.2459  -0.2302  -0.4221
 8F3  H16  H  HCR6  0   0.256  -3.7131  -0.9215  -1.2634
 8F3  H17  H  HCR6  0   0.257  -4.3884  -2.6016  -2.9249
 8F3  H18  H  HCR6  0   0.258  -2.7416  -4.2378  -3.7849
 8F3  H19  H  HCR6  0   0.258  -0.4067  -4.1735  -2.9601
 8F3  H20  H  HCR6  0   0.250   0.2672  -2.5042  -1.2913

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
 8F3  O4   C2   single    1.350  0.020  1.350
 8F3  O5   C3   single    1.352  0.020  1.352
 8F3  C2   C3   aromatic  1.403  0.020  1.403
 8F3  C2   C1   aromatic  1.381  0.020  1.381
 8F3  C3   C4   aromatic  1.381  0.020  1.381
 8F3  C1   C6   aromatic  1.395  0.020  1.395
 8F3  C4   C5   aromatic  1.396  0.020  1.396
 8F3  C6   C5   aromatic  1.389  0.020  1.389
 8F3  C6   C7   single    1.510  0.020  1.510
 8F3  C5   C9   single    1.506  0.020  1.506
 8F3  C7   N1   single    1.457  0.020  1.457
 8F3  C7   C18  single    1.523  0.020  1.523
 8F3  C9   C8   single    1.520  0.020  1.520
 8F3  C17  C18  aromatic  1.390  0.020  1.390
 8F3  C17  C22  aromatic  1.390  0.020  1.390
 8F3  O3   C16  double    1.222  0.020  1.222
 8F3  N1   C16  single    1.346  0.020  1.346
 8F3  N1   C8   single    1.453  0.020  1.453
 8F3  C18  C19  aromatic  1.394  0.020  1.394
 8F3  C16  C13  single    1.500  0.020  1.500
 8F3  C22  C21  aromatic  1.387  0.020  1.387
 8F3  C12  C13  aromatic  1.391  0.020  1.391
 8F3  C12  C11  aromatic  1.385  0.020  1.385
 8F3  C13  C14  aromatic  1.391  0.020  1.391
 8F3  C19  C20  aromatic  1.386  0.020  1.386
 8F3  C11  C10  aromatic  1.388  0.020  1.388
 8F3  C21  C20  aromatic  1.390  0.020  1.390
 8F3  C14  C15  aromatic  1.385  0.020  1.385
 8F3  C10  C15  aromatic  1.388  0.020  1.388
 8F3  C10  S1   single    1.777  0.020  1.777
 8F3  N2   S1   single    1.641  0.020  1.641
 8F3  O1   S1   double    1.453  0.020  1.453
 8F3  S1   O2   double    1.452  0.020  1.452
 8F3  C12  H1   single    0.930  0.020  1.080
 8F3  C11  H2   single    0.930  0.020  1.080
 8F3  N2   H3   single    0.890  0.020  1.040
 8F3  N2   H4   single    0.890  0.020  1.040
 8F3  C15  H5   single    0.930  0.020  1.080
 8F3  C14  H6   single    0.930  0.020  1.080
 8F3  C8   H7   single    0.970  0.020  1.090
 8F3  C8   H8   single    0.970  0.020  1.090
 8F3  C9   H9   single    0.970  0.020  1.090
 8F3  C9   H10  single    0.970  0.020  1.090
 8F3  C4   H11  single    0.930  0.020  1.080
 8F3  O5   H12  single    0.850  0.020  0.980
 8F3  O4   H13  single    0.850  0.020  0.980
 8F3  C1   H14  single    0.930  0.020  1.080
 8F3  C7   H15  single    0.970  0.020  1.090
 8F3  C17  H16  single    0.930  0.020  1.080
 8F3  C22  H17  single    0.930  0.020  1.080
 8F3  C21  H18  single    0.930  0.020  1.080
 8F3  C20  H19  single    0.930  0.020  1.080
 8F3  C19  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
 8F3  H1   C12  C13  120.34  3.000
 8F3  H1   C12  C11  119.35  3.000
 8F3  C13  C12  C11  120.32  3.000
 8F3  H2   C11  C10  121.21  3.000
 8F3  H2   C11  C12  119.72  3.000
 8F3  C10  C11  C12  119.07  3.000
 8F3  C15  C10  S1   119.28  3.000
 8F3  S1   C10  C11  119.44  3.000
 8F3  C15  C10  C11  121.28  3.000
 8F3  N2   S1   O2   106.59  3.000
 8F3  O2   S1   O1   120.35  3.000
 8F3  N2   S1   O1   106.49  3.000
 8F3  O2   S1   C10  107.65  3.000
 8F3  O1   S1   C10  107.68  3.000
 8F3  N2   S1   C10  107.49  3.000
 8F3  H4   N2   H3   111.43  3.000
 8F3  H4   N2   S1   114.00  3.000
 8F3  H3   N2   S1   114.04  3.000
 8F3  H5   C15  C14  119.68  3.000
 8F3  H5   C15  C10  121.14  3.000
 8F3  C14  C15  C10  119.18  3.000
 8F3  H6   C14  C13  120.40  3.000
 8F3  H6   C14  C15  119.39  3.000
 8F3  C13  C14  C15  120.20  3.000
 8F3  C16  C13  C14  119.39  3.000
 8F3  C14  C13  C12  119.92  3.000
 8F3  C16  C13  C12  120.46  3.000
 8F3  N1   C16  O3   123.60  3.000
 8F3  N1   C16  C13  117.91  3.000
 8F3  O3   C16  C13  118.48  3.000
 8F3  C7   N1   C8   113.45  3.000
 8F3  C8   N1   C16  121.07  3.000
 8F3  C7   N1   C16  125.46  3.000
 8F3  H8   C8   H7   107.39  3.000
 8F3  H8   C8   C9   111.39  3.000
 8F3  H7   C8   C9   110.49  3.000
 8F3  H8   C8   N1   109.80  3.000
 8F3  H7   C8   N1   108.91  3.000
 8F3  C9   C8   N1   108.82  3.000
 8F3  H10  C9   H9   106.48  3.000
 8F3  H10  C9   C5   109.65  3.000
 8F3  H9   C9   C5   110.33  3.000
 8F3  H10  C9   C8   109.27  3.000
 8F3  H9   C9   C8   109.35  3.000
 8F3  C5   C9   C8   111.62  3.000
 8F3  C6   C5   C4   118.73  3.000
 8F3  C6   C5   C9   121.37  3.000
 8F3  C4   C5   C9   119.89  3.000
 8F3  H11  C4   C3   119.28  3.000
 8F3  H11  C4   C5   119.30  3.000
 8F3  C3   C4   C5   121.41  3.000
 8F3  C2   C3   O5   116.09  3.000
 8F3  C2   C3   C4   119.70  3.000
 8F3  O5   C3   C4   124.21  3.000
 8F3  H12  O5   C3   110.92  3.000
 8F3  C1   C2   O4   119.40  3.000
 8F3  C1   C2   C3   118.96  3.000
 8F3  O4   C2   C3   121.64  3.000
 8F3  H13  O4   C2   110.45  3.000
 8F3  H14  C1   C6   120.07  3.000
 8F3  H14  C1   C2   118.70  3.000
 8F3  C6   C1   C2   121.23  3.000
 8F3  C7   C6   C1   118.48  3.000
 8F3  C7   C6   C5   121.54  3.000
 8F3  C1   C6   C5   119.97  3.000
 8F3  H15  C7   C18  106.56  3.000
 8F3  H15  C7   C6   108.00  3.000
 8F3  C18  C7   C6   113.89  3.000
 8F3  H15  C7   N1   108.53  3.000
 8F3  C18  C7   N1   109.70  3.000
 8F3  C6   C7   N1   109.97  3.000
 8F3  C19  C18  C17  118.84  3.000
 8F3  C19  C18  C7   118.38  3.000
 8F3  C17  C18  C7   122.76  3.000
 8F3  H16  C17  C22  119.44  3.000
 8F3  H16  C17  C18  120.04  3.000
 8F3  C22  C17  C18  120.53  3.000
 8F3  H17  C22  C21  120.13  3.000
 8F3  H17  C22  C17  119.63  3.000
 8F3  C21  C22  C17  120.24  3.000
 8F3  H18  C21  C20  120.15  3.000
 8F3  H18  C21  C22  120.26  3.000
 8F3  C20  C21  C22  119.59  3.000
 8F3  H19  C20  C19  119.85  3.000
 8F3  H19  C20  C21  120.14  3.000
 8F3  C19  C20  C21  120.01  3.000
 8F3  H20  C19  C20  119.26  3.000
 8F3  H20  C19  C18  119.95  3.000
 8F3  C20  C19  C18  120.79  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
 8F3  CONST_01  C15  C14  C13  C12    0.00   0.0  0
 8F3  CONST_02  C15  C10  C11  C12    0.00   0.0  0
 8F3  CONST_03  C14  C13  C12  C11    0.00   0.0  0
 8F3  CONST_04  C14  C15  C10  C11    0.00   0.0  0
 8F3  CONST_05  C13  C12  C11  C10    0.00   0.0  0
 8F3  CONST_06  C13  C14  C15  C10    0.00   0.0  0
 8F3  CONST_07  C2   C3   C4   C5     0.00   0.0  0
 8F3  CONST_08  C2   C1   C6   C5     0.00   0.0  0
 8F3  CONST_09  C1   C2   C3   C4     0.00   0.0  0
 8F3  CONST_10  C1   C6   C5   C4     0.00   0.0  0
 8F3  CONST_11  C6   C1   C2   C3     0.00   0.0  0
 8F3  CONST_12  C6   C5   C4   C3     0.00   0.0  0
 8F3  CONST_13  C21  C22  C17  C18    0.00   0.0  0
 8F3  CONST_14  C21  C20  C19  C18    0.00   0.0  0
 8F3  CONST_15  C20  C19  C18  C17    0.00   0.0  0
 8F3  CONST_16  C20  C21  C22  C17    0.00   0.0  0
 8F3  CONST_17  C19  C18  C17  C22    0.00   0.0  0
 8F3  CONST_18  C19  C20  C21  C22    0.00   0.0  0
 8F3  CONST_19  C22  C17  C18  C7   180.00   0.0  0
 8F3  CONST_20  C20  C19  C18  C7   180.00   0.0  0
 8F3  CONST_21  S1   C10  C11  C12  180.00   0.0  0
 8F3  CONST_22  C16  C13  C12  C11  180.00   0.0  0
 8F3  CONST_23  C14  C15  C10  S1   180.00   0.0  0
 8F3  CONST_24  C16  C13  C14  C15  180.00   0.0  0
 8F3  CONST_25  O5   C3   C4   C5   180.00   0.0  0
 8F3  CONST_26  O4   C2   C3   C4   180.00   0.0  0
 8F3  CONST_27  C1   C2   C3   O5   180.00   0.0  0
 8F3  CONST_28  C6   C1   C2   O4   180.00   0.0  0
 8F3  CONST_29  C7   N1   C16  C13    0.00   0.0  0
 8F3  CONST_30  C8   N1   C16  C13  180.00   0.0  0
 8F3  CONST_31  H6   C14  C13  C12  180.00   0.0  0
 8F3  CONST_32  H5   C15  C10  C11  180.00   0.0  0
 8F3  CONST_33  H1   C12  C11  C10  180.00   0.0  0
 8F3  CONST_34  H2   C11  C10  C15  180.00   0.0  0
 8F3  CONST_35  H11  C4   C5   C9     0.00   0.0  0
 8F3  CONST_36  H14  C1   C6   C5   180.00   0.0  0
 8F3  CONST_37  H16  C17  C18  C7     0.00   0.0  0
 8F3  CONST_38  H20  C19  C18  C7     0.00   0.0  0
 8F3  CONST_39  H17  C22  C17  C18  180.00   0.0  0
 8F3  CONST_40  H19  C20  C19  C18  180.00   0.0  0
 8F3  CONST_41  H18  C21  C22  C17  180.00   0.0  0
 8F3  CONST_42  C7   N1   C16  O3   180.00   0.0  0
 8F3  CONST_43  C8   N1   C16  O3     0.00   0.0  0
 8F3  Var_01    C5   C9   C8   N1    46.69  30.0  1
 8F3  Var_02    C4   C5   C9   C8   164.71  30.0  1
 8F3  Var_03    C7   N1   C8   C9   -67.93  30.0  1
 8F3  Var_04    N1   C16  C13  C12   65.95  30.0  2
 8F3  Var_05    N2   S1   C10  C11   91.72  30.0  2
 8F3  Var_06    H3   N2   S1   C10   66.51  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 8F3  chir_01  C7  C6  N1  C18  negativ

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
 8F3  plan-1  C12  0.020
 8F3  plan-1  C11  0.020
 8F3  plan-1  C10  0.020
 8F3  plan-1  S1   0.020
 8F3  plan-1  C15  0.020
 8F3  plan-1  C14  0.020
 8F3  plan-1  C13  0.020
 8F3  plan-1  C16  0.020
 8F3  plan-1  H1   0.020
 8F3  plan-1  H2   0.020
 8F3  plan-1  H5   0.020
 8F3  plan-1  H6   0.020
 8F3  plan-2  C7   0.020
 8F3  plan-2  C18  0.020
 8F3  plan-2  C17  0.020
 8F3  plan-2  C22  0.020
 8F3  plan-2  C21  0.020
 8F3  plan-2  C20  0.020
 8F3  plan-2  C19  0.020
 8F3  plan-2  H16  0.020
 8F3  plan-2  H17  0.020
 8F3  plan-2  H18  0.020
 8F3  plan-2  H19  0.020
 8F3  plan-2  H20  0.020
 8F3  plan-3  C9   0.020
 8F3  plan-3  C5   0.020
 8F3  plan-3  C4   0.020
 8F3  plan-3  C3   0.020
 8F3  plan-3  O5   0.020
 8F3  plan-3  C2   0.020
 8F3  plan-3  O4   0.020
 8F3  plan-3  C1   0.020
 8F3  plan-3  C6   0.020
 8F3  plan-3  C7   0.020
 8F3  plan-3  H11  0.020
 8F3  plan-3  H14  0.020
 8F3  plan-4  C13  0.020
 8F3  plan-4  C16  0.020
 8F3  plan-4  O3   0.020
 8F3  plan-4  N1   0.020
 8F3  plan-4  C8   0.020
 8F3  plan-4  C7   0.020

