# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 18:20:37 2020
#   Inital geometry file: a 135 line input string
#   Ligand name: 3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]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(Cc2ccncc2)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
 EI9  EI9  '3-{(1-oxo-1,2-dihydroisoquinolin-7-yl)[(pyridin-4-yl)methyl]sulfamoyl}benzene-1-sulfonyl fluoride'  ligand  48  32  .  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_EI9
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
 EI9  C1   C  CR6   0   0.544   2.5645   2.4652   1.0761
 EI9  C10  C  CR16  0  -0.374   1.7295  -2.5342   2.1064
 EI9  C11  C  CR16  0  -0.055   2.8465  -3.2129   2.5748
 EI9  C12  C  CR16  0  -0.057   3.1368  -4.2761   0.5912
 EI9  C13  C  CR16  0  -0.346   2.0347  -3.6530   0.0308
 EI9  C14  C  CR6   0  -0.183  -1.6595   0.3117  -1.3003
 EI9  C15  C  CR16  0  -0.197  -1.2249   1.6008  -1.5865
 EI9  C16  C  CR16  0  -0.229  -1.8142   2.6779  -0.9430
 EI9  C17  C  CR16  0  -0.196  -2.8286   2.4727  -0.0228
 EI9  C18  C  CR6   0  -0.240  -3.2416   1.1730   0.2402
 EI9  C19  C  CR16  0  -0.221  -2.6756   0.0749  -0.3887
 EI9  C2   C  CR16  0   0.042   4.6234   3.2830   0.0851
 EI9  C20  C  CR16  0  -0.273   1.5066   0.5237  -0.0073
 EI9  C21  C  CR66  0  -0.151   2.5541   1.4459   0.0239
 EI9  C3   C  CR16  0  -0.446   4.6342   2.3551  -0.8897
 EI9  C4   C  CR66  0   0.234   3.5738   1.3955  -0.9427
 EI9  C5   C  CR16  0  -0.330   3.5166   0.3915  -1.9246
 EI9  C6   C  CR16  0  -0.215   2.4876  -0.5184  -1.9411
 EI9  C7   C  CR6   0   0.267   1.4700  -0.4500  -0.9812
 EI9  C8   C  CH2   0  -0.384   0.0887  -2.0709   0.2570
 EI9  C9   C  CR6   0   0.198   1.3063  -2.7580   0.8058
 EI9  N1   N  NR16  0  -0.682   3.6270   3.3261   1.0177
 EI9  N2   N  N     0  -0.664   0.4210  -1.4180  -1.0119
 EI9  N3   N  N     0  -0.407   3.5443  -4.0680   1.8399
 EI9  O1   O  O     0  -0.471   1.7109   2.5636   1.9464
 EI9  O2   O  OS    0  -0.629  -1.7381  -2.2063  -2.0247
 EI9  O3   O  OS    0  -0.621  -0.2511  -0.6193  -3.2928
 EI9  O4   O  OS    0  -0.593  -5.3601   2.0738   1.5232
 EI9  O5   O  OS    0  -0.593  -5.0805  -0.4101   1.2709
 EI9  S1   S  S     0   1.369  -0.8362  -1.0719  -2.0483
 EI9  S2   S  S     0   1.586  -4.5282   0.9090   1.4060
 EI9  H1   H  HCR6  0   0.272   1.2073  -1.8409   2.7529
 EI9  H2   H  HCR6  0   0.267   3.1900  -3.0497   3.5902
 EI9  H3   H  HCR6  0   0.267   3.7167  -4.9781   0.0027
 EI9  H4   H  HCR6  0   0.270   1.7556  -3.8638  -0.9934
 EI9  H5   H  HCR6  0   0.311  -0.4420   1.7724  -2.3122
 EI9  H6   H  HCR6  0   0.301  -1.4838   3.6828  -1.1627
 EI9  H7   H  HCR6  0   0.312  -3.2869   3.3183   0.4712
 EI9  H8   H  HCR6  0   0.326  -3.0212  -0.9295  -0.1832
 EI9  H9   H  HCR6  0   0.312   5.3888   4.0368   0.1908
 EI9  H10  H  HCR6  0   0.270   0.7372   0.5872   0.7516
 EI9  H11  H  HCR6  0   0.274   5.4322   2.3379  -1.6171
 EI9  H13  H  HCR6  0   0.268   4.2997   0.3316  -2.6692
 EI9  H14  H  HCR6  0   0.276   2.4642  -1.3004  -2.6873
 EI9  H15  H  HCH2  0   0.314  -0.6842  -2.8164   0.0736
 EI9  H16  H  HCH2  0   0.265  -0.3122  -1.3652   0.9925
 EI9  F1   F  F     0  -0.411  -3.6488   0.8758   2.7393
 EI9  H12  H  HNR6  0   0.423   3.6699   4.0426   1.7290

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
 EI9  C11  C10  aromatic  1.388  0.020  1.388
 EI9  C11  N3   aromatic  1.326  0.020  1.326
 EI9  C10  C9   aromatic  1.386  0.020  1.386
 EI9  N3   C12  aromatic  1.330  0.020  1.330
 EI9  C9   C8   single    1.502  0.020  1.502
 EI9  C9   C13  aromatic  1.390  0.020  1.390
 EI9  C12  C13  aromatic  1.385  0.020  1.385
 EI9  C8   N2   single    1.465  0.020  1.465
 EI9  O5   S2   double    1.436  0.020  1.436
 EI9  N2   C7   single    1.428  0.020  1.428
 EI9  N2   S1   single    1.666  0.020  1.666
 EI9  O3   S1   double    1.448  0.020  1.448
 EI9  C6   C7   aromatic  1.401  0.020  1.401
 EI9  C6   C5   aromatic  1.374  0.020  1.374
 EI9  C7   C20  aromatic  1.378  0.020  1.378
 EI9  C5   C4   aromatic  1.406  0.020  1.406
 EI9  C20  C21  aromatic  1.396  0.020  1.396
 EI9  S1   C14  single    1.775  0.020  1.775
 EI9  S1   O2   double    1.449  0.020  1.449
 EI9  C19  C14  aromatic  1.385  0.020  1.385
 EI9  C19  C18  aromatic  1.386  0.020  1.386
 EI9  S2   C18  single    1.756  0.020  1.756
 EI9  S2   O4   double    1.436  0.020  1.436
 EI9  C4   C21  aromatic  1.406  0.020  1.406
 EI9  C4   C3   single    1.431  0.020  1.431
 EI9  C21  C1   single    1.465  0.020  1.465
 EI9  C3   C2   double    1.346  0.020  1.346
 EI9  C14  C15  aromatic  1.390  0.020  1.390
 EI9  C18  C17  aromatic  1.389  0.020  1.389
 EI9  C1   O1   double    1.223  0.020  1.223
 EI9  C1   N1   single    1.369  0.020  1.369
 EI9  C2   N1   single    1.365  0.020  1.365
 EI9  C15  C16  aromatic  1.386  0.020  1.386
 EI9  C17  C16  aromatic  1.385  0.020  1.385
 EI9  C10  H1   single    0.930  0.020  1.080
 EI9  C11  H2   single    0.930  0.020  1.080
 EI9  C12  H3   single    0.930  0.020  1.080
 EI9  C13  H4   single    0.930  0.020  1.080
 EI9  C15  H5   single    0.930  0.020  1.080
 EI9  C16  H6   single    0.930  0.020  1.080
 EI9  C17  H7   single    0.930  0.020  1.080
 EI9  C19  H8   single    0.930  0.020  1.080
 EI9  C2   H9   single    0.930  0.020  1.080
 EI9  C20  H10  single    0.930  0.020  1.080
 EI9  C3   H11  single    0.930  0.020  1.080
 EI9  C5   H13  single    0.930  0.020  1.080
 EI9  C6   H14  single    0.930  0.020  1.080
 EI9  C8   H15  single    0.970  0.020  1.090
 EI9  C8   H16  single    0.970  0.020  1.090
 EI9  S2   F1   single    1.597  0.020  1.597
 EI9  N1   H12  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
 EI9  O1   C1   N1   121.43  3.000
 EI9  N1   C1   C21  114.36  3.000
 EI9  O1   C1   C21  124.21  3.000
 EI9  H1   C10  C9   121.11  3.000
 EI9  H1   C10  C11  119.98  3.000
 EI9  C9   C10  C11  118.90  3.000
 EI9  H2   C11  N3   116.71  3.000
 EI9  H2   C11  C10  119.82  3.000
 EI9  N3   C11  C10  123.48  3.000
 EI9  H3   C12  N3   116.55  3.000
 EI9  H3   C12  C13  119.84  3.000
 EI9  N3   C12  C13  123.61  3.000
 EI9  H4   C13  C9   121.20  3.000
 EI9  H4   C13  C12  120.04  3.000
 EI9  C9   C13  C12  118.76  3.000
 EI9  S1   C14  C19  118.95  3.000
 EI9  C19  C14  C15  121.55  3.000
 EI9  S1   C14  C15  119.40  3.000
 EI9  H5   C15  C16  119.74  3.000
 EI9  H5   C15  C14  120.78  3.000
 EI9  C16  C15  C14  119.48  3.000
 EI9  H6   C16  C17  119.80  3.000
 EI9  H6   C16  C15  119.89  3.000
 EI9  C17  C16  C15  120.31  3.000
 EI9  H7   C17  C18  121.29  3.000
 EI9  H7   C17  C16  119.88  3.000
 EI9  C18  C17  C16  118.84  3.000
 EI9  S2   C18  C19  118.76  3.000
 EI9  S2   C18  C17  118.96  3.000
 EI9  C19  C18  C17  122.28  3.000
 EI9  H8   C19  C18  121.26  3.000
 EI9  H8   C19  C14  121.19  3.000
 EI9  C18  C19  C14  117.55  3.000
 EI9  H9   C2   N1   115.37  3.000
 EI9  H9   C2   C3   123.14  3.000
 EI9  N1   C2   C3   121.49  3.000
 EI9  H10  C20  C7   121.20  3.000
 EI9  H10  C20  C21  118.62  3.000
 EI9  C7   C20  C21  120.18  3.000
 EI9  C4   C21  C20  120.34  3.000
 EI9  C4   C21  C1   120.90  3.000
 EI9  C20  C21  C1   118.75  3.000
 EI9  H11  C3   C4   120.79  3.000
 EI9  H11  C3   C2   120.32  3.000
 EI9  C4   C3   C2   118.89  3.000
 EI9  C5   C4   C3   122.35  3.000
 EI9  C3   C4   C21  119.21  3.000
 EI9  C5   C4   C21  118.45  3.000
 EI9  H13  C5   C6   119.81  3.000
 EI9  H13  C5   C4   119.39  3.000
 EI9  C6   C5   C4   120.80  3.000
 EI9  H14  C6   C7   119.51  3.000
 EI9  H14  C6   C5   120.24  3.000
 EI9  C7   C6   C5   120.24  3.000
 EI9  N2   C7   C6   119.08  3.000
 EI9  C6   C7   C20  119.98  3.000
 EI9  N2   C7   C20  120.93  3.000
 EI9  H16  C8   H15  107.11  3.000
 EI9  H16  C8   N2   112.18  3.000
 EI9  H15  C8   N2   108.67  3.000
 EI9  H16  C8   C9   110.25  3.000
 EI9  H15  C8   C9   108.88  3.000
 EI9  N2   C8   C9   109.66  3.000
 EI9  C8   C9   C13  121.03  3.000
 EI9  C13  C9   C10  117.86  3.000
 EI9  C8   C9   C10  121.10  3.000
 EI9  H12  N1   C2   118.18  3.000
 EI9  H12  N1   C1   116.67  3.000
 EI9  C2   N1   C1   125.15  3.000
 EI9  S1   N2   C8   117.40  3.000
 EI9  S1   N2   C7   115.28  3.000
 EI9  C8   N2   C7   116.75  3.000
 EI9  C12  N3   C11  117.39  3.000
 EI9  O3   S1   O2   120.67  3.000
 EI9  O2   S1   N2   107.27  3.000
 EI9  O3   S1   N2   107.14  3.000
 EI9  O2   S1   C14  108.33  3.000
 EI9  O3   S1   C14  107.82  3.000
 EI9  N2   S1   C14  104.47  3.000
 EI9  F1   S2   O5   105.73  3.000
 EI9  F1   S2   O4   105.52  3.000
 EI9  O5   S2   O4   121.99  3.000
 EI9  F1   S2   C18   98.85  3.000
 EI9  O4   S2   C18  110.89  3.000
 EI9  O5   S2   C18  110.94  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
 EI9  CONST_01  C12  N3   C11  C10    0.00   0.0  0
 EI9  CONST_02  C12  C13  C9   C10    0.00   0.0  0
 EI9  CONST_03  C13  C9   C10  C11    0.00   0.0  0
 EI9  CONST_04  C13  C12  N3   C11    0.00   0.0  0
 EI9  CONST_05  C17  C18  C19  C14    0.00   0.0  0
 EI9  CONST_06  C17  C16  C15  C14    0.00   0.0  0
 EI9  CONST_07  C18  C19  C14  C15    0.00   0.0  0
 EI9  CONST_08  C18  C17  C16  C15    0.00   0.0  0
 EI9  CONST_09  C19  C14  C15  C16    0.00   0.0  0
 EI9  CONST_10  C19  C18  C17  C16    0.00   0.0  0
 EI9  CONST_11  C5   C6   C7   C20    0.00   0.0  0
 EI9  CONST_12  C5   C4   C21  C20    0.00   0.0  0
 EI9  CONST_13  C6   C7   C20  C21    0.00   0.0  0
 EI9  CONST_14  C6   C5   C4   C21    0.00   0.0  0
 EI9  CONST_15  C7   C6   C5   C4     0.00   0.0  0
 EI9  CONST_16  C7   C20  C21  C4     0.00   0.0  0
 EI9  CONST_17  N3   C11  C10  C9     0.00   0.0  0
 EI9  CONST_18  N3   C12  C13  C9     0.00   0.0  0
 EI9  CONST_19  C21  C1   N1   C2     0.00   0.0  0
 EI9  CONST_20  C8   C9   C10  C11  180.00   0.0  0
 EI9  CONST_21  C8   C9   C13  C12  180.00   0.0  0
 EI9  CONST_22  S2   C18  C19  C14  180.00   0.0  0
 EI9  CONST_23  S1   C14  C15  C16  180.00   0.0  0
 EI9  CONST_24  S2   C18  C17  C16  180.00   0.0  0
 EI9  CONST_25  S1   C14  C19  C18  180.00   0.0  0
 EI9  CONST_26  N2   C7   C20  C21  180.00   0.0  0
 EI9  CONST_27  N2   C7   C6   C5   180.00   0.0  0
 EI9  CONST_28  O1   C1   N1   C2   180.00   0.0  0
 EI9  CONST_29  H10  C20  C21  C1     0.00   0.0  0
 EI9  CONST_30  H4   C13  C9   C10  180.00   0.0  0
 EI9  CONST_31  H3   C12  N3   C11  180.00   0.0  0
 EI9  CONST_32  H2   C11  N3   C12  180.00   0.0  0
 EI9  CONST_33  H1   C10  C9   C13  180.00   0.0  0
 EI9  CONST_34  H6   C16  C15  C14  180.00   0.0  0
 EI9  CONST_35  H8   C19  C14  C15  180.00   0.0  0
 EI9  CONST_36  H7   C17  C16  C15  180.00   0.0  0
 EI9  CONST_37  H5   C15  C16  C17  180.00   0.0  0
 EI9  CONST_38  H14  C6   C7   C20  180.00   0.0  0
 EI9  CONST_39  H13  C5   C4   C21  180.00   0.0  0
 EI9  CONST_40  H12  N1   C1   C21  180.00   0.0  0
 EI9  Var_01    N2   C8   C9   C10  128.12  30.0  2
 EI9  Var_02    C7   N2   S1   C14  -69.72  30.0  1
 EI9  Var_03    N2   S1   C14  C15   87.43  30.0  2
 EI9  Var_04    O5   S2   C18  C17  163.34  30.0  3
 EI9  Var_05    C9   C8   N2   C7   -58.07  30.0  1

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
 EI9  plan-1  C10  0.020
 EI9  plan-1  C11  0.020
 EI9  plan-1  C12  0.020
 EI9  plan-1  C13  0.020
 EI9  plan-1  C8   0.020
 EI9  plan-1  C9   0.020
 EI9  plan-1  N3   0.020
 EI9  plan-1  H1   0.020
 EI9  plan-1  H2   0.020
 EI9  plan-1  H3   0.020
 EI9  plan-1  H4   0.020
 EI9  plan-2  C14  0.020
 EI9  plan-2  C15  0.020
 EI9  plan-2  C16  0.020
 EI9  plan-2  C17  0.020
 EI9  plan-2  C18  0.020
 EI9  plan-2  C19  0.020
 EI9  plan-2  S1   0.020
 EI9  plan-2  S2   0.020
 EI9  plan-2  H5   0.020
 EI9  plan-2  H6   0.020
 EI9  plan-2  H7   0.020
 EI9  plan-2  H8   0.020
 EI9  plan-3  C1   0.020
 EI9  plan-3  C2   0.020
 EI9  plan-3  C20  0.020
 EI9  plan-3  C21  0.020
 EI9  plan-3  C3   0.020
 EI9  plan-3  C4   0.020
 EI9  plan-3  C5   0.020
 EI9  plan-3  C6   0.020
 EI9  plan-3  C7   0.020
 EI9  plan-3  N1   0.020
 EI9  plan-3  N2   0.020
 EI9  plan-3  O1   0.020
 EI9  plan-3  H9   0.020
 EI9  plan-3  H10  0.020
 EI9  plan-3  H11  0.020
 EI9  plan-3  H13  0.020
 EI9  plan-3  H14  0.020
 EI9  plan-3  H12  0.020
 EI9  plan-4  C7   0.020
 EI9  plan-4  C8   0.020
 EI9  plan-4  N2   0.020
 EI9  plan-4  S1   0.020

