# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 23:52:40 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: F[S](=O)(=O)c1cccc(c1)[S](=O)(=O)N(Cc2ccc(cc2)C#N)c3ccc4C=CNC(=O)c4c3
#
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
 EI8  EI8  '3-{[(4-cyanophenyl)methyl](1-oxo-1,2-dihydroisoquinolin-7-yl)sulfamoyl}benzene-1-sulfonyl fluoride'  ligand  50  34  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EI8
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
 EI8  C10  C  CR66  0   0.236   2.6155  -2.6672   0.7116
 EI8  C11  C  CR16  0  -0.444   3.4510  -3.7158   1.2121
 EI8  C12  C  CR16  0   0.042   4.5297  -4.0840   0.4973
 EI8  C13  C  CR6   0   0.541   4.1238  -2.4691  -1.2687
 EI8  C14  C  CR66  0  -0.156   2.9428  -2.0478  -0.5093
 EI8  C15  C  CR16  0  -0.267   2.1508  -1.0130  -1.0104
 EI8  C16  C  CR6   0  -0.178  -2.2184  -0.6613  -0.9885
 EI8  C17  C  CR16  0  -0.219  -3.2240   0.1429  -0.4773
 EI8  C18  C  CR6   0  -0.237  -4.1917  -0.4616   0.3098
 EI8  C19  C  CR16  0  -0.197  -4.1800  -1.8228   0.5845
 EI8  C2   C  CR6   0  -0.006   3.7510   3.3403   1.2019
 EI8  C20  C  CR16  0  -0.230  -3.1627  -2.6013   0.0581
 EI8  C21  C  CR16  0  -0.203  -2.1785  -2.0268  -0.7316
 EI8  C22  C  CR16  0  -0.287   1.6968   2.2663   1.8155
 EI8  C23  C  CR16  0  -0.222   2.9063   2.8316   2.1851
 EI8  C3   C  CR16  0  -0.226   3.3854   3.2839  -0.1448
 EI8  C4   C  CR16  0  -0.263   2.1756   2.7184  -0.4965
 EI8  C5   C  CR6   0   0.132   1.3216   2.2100   0.4797
 EI8  C6   C  CH2   0  -0.398   0.0073   1.6007   0.0789
 EI8  C7   C  CR6   0   0.285   1.0357  -0.6007  -0.3166
 EI8  C8   C  CR16  0  -0.234   0.6965  -1.2153   0.8965
 EI8  C9   C  CR16  0  -0.322   1.4756  -2.2271   1.4034
 EI8  N1   N  NS    0  -0.251   6.0093   4.3915   1.8723
 EI8  N2   N  N     0  -0.668   0.2537   0.4760  -0.8279
 EI8  N3   N  NR16  0  -0.680   4.8390  -3.4812  -0.6879
 EI8  O1   O  O     0  -0.473   4.4687  -1.9793  -2.3353
 EI8  O2   O  OS    0  -0.620  -0.3623  -0.9281  -2.8069
 EI8  O3   O  OS    0  -0.629  -1.4212   1.3344  -2.4819
 EI8  O4   O  OS    0  -0.593  -5.5401   1.8030   0.3098
 EI8  O5   O  OS    0  -0.593  -6.6603  -0.2568   1.2098
 EI8  S1   S  S     0   1.367  -0.9181   0.0877  -1.9381
 EI8  S2   S  S     0   1.585  -5.4823   0.5293   0.9713
 EI8  H1   H  HCR6  0   0.273   3.2230  -4.2043   2.1482
 EI8  H3   H  HCR6  0   0.312   5.2060  -4.8652   0.8108
 EI8  H4   H  HCR6  0   0.270   2.4198  -0.5264  -1.9377
 EI8  H5   H  HCR6  0   0.323  -3.2612   1.2018  -0.6960
 EI8  H6   H  HCR6  0   0.311  -4.9501  -2.2804   1.1901
 EI8  H7   H  HCR6  0   0.301  -3.1417  -3.6630   0.2577
 EI8  H8   H  HCR6  0   0.310  -1.3969  -2.6468  -1.1488
 EI8  H9   H  HCR6  0   0.272   1.0424   1.8651   2.5791
 EI8  H10  H  HCR6  0   0.284   3.1942   2.8729   3.2266
 EI8  H11  H  HCR6  0   0.284   4.0449   3.6806  -0.9045
 EI8  H12  H  HCR6  0   0.270   1.8930   2.6712  -1.5404
 EI8  H13  H  HCH2  0   0.272  -0.5560   1.2924   0.9651
 EI8  H14  H  HCH2  0   0.309  -0.5922   2.3460  -0.4424
 EI8  H15  H  HCR6  0   0.277  -0.1799  -0.8933   1.4445
 EI8  H16  H  HCR6  0   0.269   1.2098  -2.6942   2.3427
 EI8  F1   F  F     0  -0.411  -4.8592   0.8166   2.4140
 EI8  H2   H  HNR6  0   0.424   5.6583  -3.8007  -1.1861
 EI8  C1   C  CSP   0   0.058   5.0002   3.9228   1.5725

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
 EI8  C20  C21  aromatic  1.386  0.020  1.386
 EI8  C20  C19  aromatic  1.385  0.020  1.385
 EI8  C21  C16  aromatic  1.390  0.020  1.390
 EI8  C19  C18  aromatic  1.389  0.020  1.389
 EI8  C12  C11  double    1.345  0.020  1.345
 EI8  C12  N3   single    1.365  0.020  1.365
 EI8  C11  C10  single    1.431  0.020  1.431
 EI8  O2   S1   double    1.448  0.020  1.448
 EI8  N3   C13  single    1.369  0.020  1.369
 EI8  C10  C9   aromatic  1.404  0.020  1.404
 EI8  C10  C14  aromatic  1.408  0.020  1.408
 EI8  C16  S1   single    1.776  0.020  1.776
 EI8  C16  C17  aromatic  1.385  0.020  1.385
 EI8  C9   C8   aromatic  1.374  0.020  1.374
 EI8  C18  C17  aromatic  1.386  0.020  1.386
 EI8  C18  S2   single    1.756  0.020  1.756
 EI8  C13  C14  single    1.466  0.020  1.466
 EI8  C13  O1   double    1.223  0.020  1.223
 EI8  O5   S2   double    1.436  0.020  1.436
 EI8  C14  C15  aromatic  1.396  0.020  1.396
 EI8  C8   C7   aromatic  1.402  0.020  1.402
 EI8  S1   O3   double    1.450  0.020  1.450
 EI8  S1   N2   single    1.660  0.020  1.660
 EI8  C15  C7   aromatic  1.377  0.020  1.377
 EI8  S2   O4   double    1.436  0.020  1.436
 EI8  C7   N2   single    1.426  0.020  1.426
 EI8  N2   C6   single    1.466  0.020  1.466
 EI8  C6   C5   single    1.503  0.020  1.503
 EI8  C4   C5   aromatic  1.393  0.020  1.393
 EI8  C4   C3   aromatic  1.381  0.020  1.381
 EI8  C5   C22  aromatic  1.389  0.020  1.389
 EI8  C3   C2   aromatic  1.397  0.020  1.397
 EI8  C22  C23  aromatic  1.385  0.020  1.385
 EI8  C2   C23  aromatic  1.392  0.020  1.392
 EI8  C2   C1   single    1.427  0.020  1.427
 EI8  C1   N1   triple    1.152  0.020  1.152
 EI8  C11  H1   single    0.930  0.020  1.080
 EI8  C12  H3   single    0.930  0.020  1.080
 EI8  C15  H4   single    0.930  0.020  1.080
 EI8  C17  H5   single    0.930  0.020  1.080
 EI8  C19  H6   single    0.930  0.020  1.080
 EI8  C20  H7   single    0.930  0.020  1.080
 EI8  C21  H8   single    0.930  0.020  1.080
 EI8  C22  H9   single    0.930  0.020  1.080
 EI8  C23  H10  single    0.930  0.020  1.080
 EI8  C3   H11  single    0.930  0.020  1.080
 EI8  C4   H12  single    0.930  0.020  1.080
 EI8  C6   H13  single    0.970  0.020  1.090
 EI8  C6   H14  single    0.970  0.020  1.090
 EI8  C8   H15  single    0.930  0.020  1.080
 EI8  C9   H16  single    0.930  0.020  1.080
 EI8  S2   F1   single    1.598  0.020  1.598
 EI8  N3   H2   single    0.860  0.020  1.020

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
 EI8  C9   C10  C14  118.56  3.000
 EI8  C14  C10  C11  119.34  3.000
 EI8  C9   C10  C11  122.09  3.000
 EI8  H1   C11  C12  120.39  3.000
 EI8  H1   C11  C10  120.74  3.000
 EI8  C12  C11  C10  118.86  3.000
 EI8  H3   C12  N3   115.44  3.000
 EI8  H3   C12  C11  123.08  3.000
 EI8  N3   C12  C11  121.47  3.000
 EI8  O1   C13  N3   121.25  3.000
 EI8  O1   C13  C14  124.32  3.000
 EI8  N3   C13  C14  114.44  3.000
 EI8  C15  C14  C13  118.95  3.000
 EI8  C15  C14  C10  120.37  3.000
 EI8  C13  C14  C10  120.67  3.000
 EI8  H4   C15  C7   119.94  3.000
 EI8  H4   C15  C14  120.02  3.000
 EI8  C7   C15  C14  120.04  3.000
 EI8  S1   C16  C21  119.48  3.000
 EI8  S1   C16  C17  118.94  3.000
 EI8  C21  C16  C17  121.53  3.000
 EI8  H5   C17  C18  121.18  3.000
 EI8  H5   C17  C16  121.23  3.000
 EI8  C18  C17  C16  117.59  3.000
 EI8  S2   C18  C19  118.99  3.000
 EI8  S2   C18  C17  118.74  3.000
 EI8  C19  C18  C17  122.27  3.000
 EI8  H6   C19  C20  119.88  3.000
 EI8  H6   C19  C18  121.31  3.000
 EI8  C20  C19  C18  118.82  3.000
 EI8  C3   C2   C23  120.49  3.000
 EI8  C23  C2   C1   119.78  3.000
 EI8  C3   C2   C1   119.74  3.000
 EI8  H7   C20  C21  119.91  3.000
 EI8  H7   C20  C19  119.76  3.000
 EI8  C21  C20  C19  120.33  3.000
 EI8  H8   C21  C20  119.69  3.000
 EI8  H8   C21  C16  120.84  3.000
 EI8  C20  C21  C16  119.47  3.000
 EI8  H9   C22  C5   120.01  3.000
 EI8  H9   C22  C23  119.39  3.000
 EI8  C5   C22  C23  120.60  3.000
 EI8  H10  C23  C22  120.33  3.000
 EI8  H10  C23  C2   120.31  3.000
 EI8  C22  C23  C2   119.36  3.000
 EI8  H11  C3   C4   120.37  3.000
 EI8  H11  C3   C2   120.19  3.000
 EI8  C4   C3   C2   119.44  3.000
 EI8  H12  C4   C5   119.98  3.000
 EI8  H12  C4   C3   119.48  3.000
 EI8  C5   C4   C3   120.53  3.000
 EI8  C6   C5   C4   119.81  3.000
 EI8  C4   C5   C22  119.58  3.000
 EI8  C6   C5   C22  120.60  3.000
 EI8  H14  C6   H13  107.28  3.000
 EI8  H14  C6   N2   108.75  3.000
 EI8  H13  C6   N2   111.80  3.000
 EI8  H14  C6   C5   109.36  3.000
 EI8  H13  C6   C5   110.39  3.000
 EI8  N2   C6   C5   109.21  3.000
 EI8  N2   C7   C8   120.59  3.000
 EI8  N2   C7   C15  119.33  3.000
 EI8  C8   C7   C15  120.06  3.000
 EI8  H15  C8   C9   119.43  3.000
 EI8  H15  C8   C7   120.23  3.000
 EI8  C9   C8   C7   120.33  3.000
 EI8  H16  C9   C8   119.93  3.000
 EI8  H16  C9   C10  119.45  3.000
 EI8  C8   C9   C10  120.62  3.000
 EI8  S1   N2   C7   116.76  3.000
 EI8  C7   N2   C6   116.74  3.000
 EI8  S1   N2   C6   118.33  3.000
 EI8  H2   N3   C13  116.63  3.000
 EI8  H2   N3   C12  118.16  3.000
 EI8  C13  N3   C12  125.21  3.000
 EI8  O3   S1   O2   120.76  3.000
 EI8  O3   S1   N2   107.13  3.000
 EI8  O2   S1   N2   107.12  3.000
 EI8  N2   S1   C16  104.94  3.000
 EI8  O3   S1   C16  108.00  3.000
 EI8  O2   S1   C16  107.82  3.000
 EI8  F1   S2   O5   105.57  3.000
 EI8  F1   S2   O4   105.79  3.000
 EI8  O5   S2   O4   121.93  3.000
 EI8  F1   S2   C18   98.92  3.000
 EI8  O4   S2   C18  110.88  3.000
 EI8  O5   S2   C18  110.88  3.000
 EI8  N1   C1   C2   180.00  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
 EI8  CONST_01  C7   C8   C9   C10     0.00   0.0  0
 EI8  CONST_02  C7   C15  C14  C10     0.00   0.0  0
 EI8  CONST_03  C8   C9   C10  C14     0.00   0.0  0
 EI8  CONST_04  C8   C7   C15  C14     0.00   0.0  0
 EI8  CONST_05  C9   C10  C14  C15     0.00   0.0  0
 EI8  CONST_06  C9   C8   C7   C15     0.00   0.0  0
 EI8  CONST_07  C19  C20  C21  C16     0.00   0.0  0
 EI8  CONST_08  C19  C18  C17  C16     0.00   0.0  0
 EI8  CONST_09  C20  C21  C16  C17     0.00   0.0  0
 EI8  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 EI8  CONST_11  C21  C20  C19  C18     0.00   0.0  0
 EI8  CONST_12  C21  C16  C17  C18     0.00   0.0  0
 EI8  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 EI8  CONST_14  C5   C22  C23  C2      0.00   0.0  0
 EI8  CONST_15  C3   C4   C5   C22     0.00   0.0  0
 EI8  CONST_16  C3   C2   C23  C22     0.00   0.0  0
 EI8  CONST_17  C4   C5   C22  C23     0.00   0.0  0
 EI8  CONST_18  C4   C3   C2   C23     0.00   0.0  0
 EI8  CONST_19  C14  C13  N3   C12     0.00   0.0  0
 EI8  CONST_20  C4   C3   C2   C1    180.00   0.0  0
 EI8  CONST_21  C22  C23  C2   C1    180.00   0.0  0
 EI8  CONST_22  N2   C7   C15  C14   180.00   0.0  0
 EI8  CONST_23  S2   C18  C17  C16   180.00   0.0  0
 EI8  CONST_24  S1   C16  C17  C18   180.00   0.0  0
 EI8  CONST_25  S1   C16  C21  C20   180.00   0.0  0
 EI8  CONST_26  S2   C18  C19  C20   180.00   0.0  0
 EI8  CONST_27  C6   C5   C22  C23   180.00   0.0  0
 EI8  CONST_28  C6   C5   C4   C3    180.00   0.0  0
 EI8  CONST_29  N2   C7   C8   C9    180.00   0.0  0
 EI8  CONST_30  O1   C13  N3   C12   180.00   0.0  0
 EI8  CONST_31  H15  C8   C9   C10   180.00   0.0  0
 EI8  CONST_32  H4   C15  C14  C10   180.00   0.0  0
 EI8  CONST_33  H16  C9   C10  C11     0.00   0.0  0
 EI8  CONST_34  H7   C20  C21  C16   180.00   0.0  0
 EI8  CONST_35  H8   C21  C16  C17   180.00   0.0  0
 EI8  CONST_36  H6   C19  C18  C17   180.00   0.0  0
 EI8  CONST_37  H5   C17  C18  C19   180.00   0.0  0
 EI8  CONST_38  H12  C4   C3   C2    180.00   0.0  0
 EI8  CONST_39  H9   C22  C23  C2    180.00   0.0  0
 EI8  CONST_40  H11  C3   C2   C23   180.00   0.0  0
 EI8  CONST_41  H10  C23  C2   C3    180.00   0.0  0
 EI8  CONST_42  H2   N3   C13  C14   180.00   0.0  0
 EI8  Var_01    C7   N2   S1   C16    74.89  30.0  3
 EI8  Var_02    O2   S1   C16  C17  -155.71  30.0  2
 EI8  Var_03    O5   S2   C18  C17   153.67  30.0  2
 EI8  Var_04    N2   C6   C5   C22  -120.57  30.0  2

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
 EI8  plan-1  C16  0.020
 EI8  plan-1  C17  0.020
 EI8  plan-1  C18  0.020
 EI8  plan-1  C19  0.020
 EI8  plan-1  C20  0.020
 EI8  plan-1  C21  0.020
 EI8  plan-1  S1   0.020
 EI8  plan-1  S2   0.020
 EI8  plan-1  H5   0.020
 EI8  plan-1  H6   0.020
 EI8  plan-1  H7   0.020
 EI8  plan-1  H8   0.020
 EI8  plan-2  C2   0.020
 EI8  plan-2  C22  0.020
 EI8  plan-2  C23  0.020
 EI8  plan-2  C3   0.020
 EI8  plan-2  C4   0.020
 EI8  plan-2  C5   0.020
 EI8  plan-2  C6   0.020
 EI8  plan-2  N1   0.020
 EI8  plan-2  H9   0.020
 EI8  plan-2  H10  0.020
 EI8  plan-2  H11  0.020
 EI8  plan-2  H12  0.020
 EI8  plan-2  C1   0.020
 EI8  plan-3  C10  0.020
 EI8  plan-3  C11  0.020
 EI8  plan-3  C12  0.020
 EI8  plan-3  C13  0.020
 EI8  plan-3  C14  0.020
 EI8  plan-3  C15  0.020
 EI8  plan-3  C7   0.020
 EI8  plan-3  C8   0.020
 EI8  plan-3  C9   0.020
 EI8  plan-3  N2   0.020
 EI8  plan-3  N3   0.020
 EI8  plan-3  O1   0.020
 EI8  plan-3  H1   0.020
 EI8  plan-3  H3   0.020
 EI8  plan-3  H4   0.020
 EI8  plan-3  H15  0.020
 EI8  plan-3  H16  0.020
 EI8  plan-3  H2   0.020
 EI8  plan-4  C6   0.020
 EI8  plan-4  C7   0.020
 EI8  plan-4  N2   0.020
 EI8  plan-4  S1   0.020

