# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 19:34:02 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1cc(ccc1Cl)C(=O)CSc2[nH]c3c(cnc4ccccc34)n2
#
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
 E27  E27  2-chloro-5-[(1H-imidazo[4,5-c]quinolin-2-ylsulfanyl)acetyl]benzenesulfonamide  ligand  41  28  .  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_E27
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
 E27  N1    N   NR15  0  -0.702   4.0809   1.2310   0.0577
 E27  C2    C   CR5   0   0.295   2.8476   0.6486   0.1012
 E27  N3    N   N     0  -0.451   2.8990  -0.6530   0.0963
 E27  C4    C   CR56  0   0.053   4.2394  -0.9441   0.0453
 E27  C5    C   CR16  0  -0.133   4.9078  -2.1829   0.0147
 E27  N6    N   N     0  -0.443   6.2088  -2.2595  -0.0365
 E27  C7    C   CR66  0   0.155   6.9551  -1.1181  -0.0602
 E27  C8    C   CR66  0   0.071   6.3994   0.1899  -0.0328
 E27  C9    C   CR56  0   0.395   4.9918   0.2197   0.0211
 E27  C10   C   CR16  0  -0.286   8.3595  -1.2452  -0.1152
 E27  C11   C   CR16  0  -0.260   9.1642  -0.1357  -0.1426
 E27  C12   C   CR16  0  -0.257   8.6027   1.1546  -0.1156
 E27  C13   C   CR16  0  -0.310   7.2427   1.3176  -0.0609
 E27  S14   S   S2    0   0.097   1.4255   1.6497   0.1502
 E27  C15   C   CH2   0  -0.705   0.1775   0.3418   0.1579
 E27  C16   C   C     0   0.398  -1.1728   1.0084   0.1275
 E27  O17   O   O     0  -0.372  -1.2650   2.2148   0.1202
 E27  C18   C   CR6   0   0.029  -2.3745   0.1376   0.0987
 E27  C19   C   CR16  0  -0.273  -3.6267   0.7401   0.0057
 E27  C20   C   CR6   0  -0.118  -4.7754  -0.0274  -0.0331
 E27  C21   C   CR6   0  -0.016  -4.6809  -1.4189   0.0276
 E27  C22   C   CR16  0  -0.177  -3.4392  -2.0249   0.1243
 E27  C23   C   CR16  0  -0.286  -2.2931  -1.2498   0.1589
 E27  S24   S   S     0   1.384  -6.3456   0.8120  -0.1356
 E27  O25   O   OS    0  -0.650  -7.2191   0.2975   0.9027
 E27  CL26  CL  CL    0  -0.070  -6.0711  -2.4233  -0.0306
 E27  O27   O   OS    0  -0.641  -6.0462   2.2337  -0.1721
 E27  N28   N   NC2   0  -0.885  -6.9228   0.2895  -1.5763
 E27  H5    H   HCR6  0   0.266   4.3459  -3.1118   0.0329
 E27  H10   H   HCR6  0   0.261   8.7830  -2.2413  -0.1360
 E27  H11   H   HCR6  0   0.262  10.2394  -0.2492  -0.1848
 E27  H12   H   HCR6  0   0.265   9.2502   2.0209  -0.1386
 E27  H13   H   HCR6  0   0.258   6.8175   2.3135  -0.0392
 E27  H15   H   HCH2  0   0.331   0.3044  -0.3092  -0.7092
 E27  H15A  H   HCH2  0   0.331   0.2807  -0.2786   1.0505
 E27  H19   H   HCR6  0   0.298  -3.6993   1.8177  -0.0412
 E27  H22   H   HCR6  0   0.305  -3.3665  -3.1022   0.1707
 E27  H23   H   HCR6  0   0.293  -1.3396  -1.7548   0.2368
 E27  HN28  H   HNC2  0   0.426  -7.9014   0.0294  -1.5503
 E27  HN2A  H   HNC2  0   0.426  -6.7006   0.8977  -2.3559
 E27  HN1   H   HNR5  0   0.432   4.2722   2.2218   0.0506

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
 E27  C2   N1    aromatic  1.365  0.020  1.365
 E27  N1   C9    aromatic  1.362  0.020  1.362
 E27  S14  C2    single    1.740  0.020  1.740
 E27  N3   C2    aromatic  1.303  0.020  1.303
 E27  N3   C4    aromatic  1.373  0.020  1.373
 E27  C5   C4    aromatic  1.408  0.020  1.408
 E27  C4   C9    aromatic  1.386  0.020  1.386
 E27  C5   N6    aromatic  1.304  0.020  1.304
 E27  C5   H5    single    0.930  0.020  1.080
 E27  N6   C7    aromatic  1.364  0.020  1.364
 E27  C7   C8    aromatic  1.421  0.020  1.421
 E27  C7   C10   aromatic  1.411  0.020  1.411
 E27  C9   C8    aromatic  1.409  0.020  1.409
 E27  C8   C13   aromatic  1.408  0.020  1.408
 E27  C10  C11   aromatic  1.371  0.020  1.371
 E27  C10  H10   single    0.930  0.020  1.080
 E27  C11  C12   aromatic  1.407  0.020  1.407
 E27  C11  H11   single    0.930  0.020  1.080
 E27  C13  C12   aromatic  1.371  0.020  1.371
 E27  C12  H12   single    0.930  0.020  1.080
 E27  C13  H13   single    0.930  0.020  1.080
 E27  S14  C15   single    1.808  0.020  1.808
 E27  C15  C16   single    1.506  0.020  1.506
 E27  C15  H15   single    0.970  0.020  1.090
 E27  C15  H15A  single    0.970  0.020  1.090
 E27  C16  O17   double    1.210  0.020  1.210
 E27  C16  C18   single    1.484  0.020  1.484
 E27  C18  C23   aromatic  1.391  0.020  1.391
 E27  C18  C19   aromatic  1.393  0.020  1.393
 E27  C19  C20   aromatic  1.382  0.020  1.382
 E27  C19  H19   single    0.930  0.020  1.080
 E27  C20  C21   aromatic  1.396  0.020  1.396
 E27  C20  S24   single    1.783  0.020  1.783
 E27  C22  C21   aromatic  1.385  0.020  1.385
 E27  C21  CL26  single    1.716  0.020  1.716
 E27  C23  C22   aromatic  1.384  0.020  1.384
 E27  C22  H22   single    0.930  0.020  1.080
 E27  C23  H23   single    0.930  0.020  1.080
 E27  N28  S24   single    1.638  0.020  1.638
 E27  O25  S24   double    1.451  0.020  1.451
 E27  S24  O27   double    1.453  0.020  1.453
 E27  N28  HN28  single    0.890  0.020  1.040
 E27  N28  HN2A  single    0.890  0.020  1.040
 E27  N1   HN1   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
 E27  HN1   N1   C9    127.03  3.000
 E27  HN1   N1   C2    126.20  3.000
 E27  C9    N1   C2    106.77  3.000
 E27  S14   C2   N3    127.39  3.000
 E27  N3    C2   N1    112.99  3.000
 E27  S14   C2   N1    119.61  3.000
 E27  C4    N3   C2    104.51  3.000
 E27  C9    C4   C5    118.73  3.000
 E27  C9    C4   N3    110.65  3.000
 E27  C5    C4   N3    130.61  3.000
 E27  H5    C5   N6    117.82  3.000
 E27  H5    C5   C4    120.45  3.000
 E27  N6    C5   C4    121.74  3.000
 E27  C7    N6   C5    119.83  3.000
 E27  C10   C7   C8    118.21  3.000
 E27  C10   C7   N6    118.03  3.000
 E27  C8    C7   N6    123.76  3.000
 E27  C13   C8   C9    125.59  3.000
 E27  C13   C8   C7    120.15  3.000
 E27  C9    C8   C7    114.25  3.000
 E27  C8    C9   C4    121.69  3.000
 E27  C8    C9   N1    133.24  3.000
 E27  C4    C9   N1    105.07  3.000
 E27  H10   C10  C11   120.97  3.000
 E27  H10   C10  C7    118.23  3.000
 E27  C11   C10  C7    120.80  3.000
 E27  H11   C11  C12   119.56  3.000
 E27  H11   C11  C10   119.95  3.000
 E27  C12   C11  C10   120.49  3.000
 E27  H12   C12  C13   119.97  3.000
 E27  H12   C12  C11   119.66  3.000
 E27  C13   C12  C11   120.37  3.000
 E27  H13   C13  C12   119.98  3.000
 E27  H13   C13  C8    120.05  3.000
 E27  C12   C13  C8    119.97  3.000
 E27  C15   S14  C2     98.52  3.000
 E27  H15A  C15  H15   107.42  3.000
 E27  H15A  C15  C16   110.65  3.000
 E27  H15   C15  C16   110.61  3.000
 E27  H15A  C15  S14   110.45  3.000
 E27  H15   C15  S14   110.36  3.000
 E27  C16   C15  S14   107.37  3.000
 E27  C18   C16  O17   121.54  3.000
 E27  C18   C16  C15   117.81  3.000
 E27  O17   C16  C15   120.65  3.000
 E27  C23   C18  C19   119.14  3.000
 E27  C19   C18  C16   118.39  3.000
 E27  C23   C18  C16   122.47  3.000
 E27  H19   C19  C20   119.77  3.000
 E27  H19   C19  C18   119.64  3.000
 E27  C20   C19  C18   120.59  3.000
 E27  S24   C20  C21   122.09  3.000
 E27  S24   C20  C19   118.17  3.000
 E27  C21   C20  C19   119.74  3.000
 E27  CL26  C21  C22   118.20  3.000
 E27  CL26  C21  C20   121.81  3.000
 E27  C22   C21  C20   119.99  3.000
 E27  H22   C22  C23   120.10  3.000
 E27  H22   C22  C21   119.97  3.000
 E27  C23   C22  C21   119.94  3.000
 E27  H23   C23  C22   118.05  3.000
 E27  H23   C23  C18   121.35  3.000
 E27  C22   C23  C18   120.60  3.000
 E27  N28   S24  O27   111.26  3.000
 E27  O27   S24  O25   119.26  3.000
 E27  N28   S24  O25   107.71  3.000
 E27  O27   S24  C20   106.29  3.000
 E27  O25   S24  C20   108.78  3.000
 E27  N28   S24  C20   102.16  3.000
 E27  HN2A  N28  HN28  112.68  3.000
 E27  HN2A  N28  S24   114.08  3.000
 E27  HN28  N28  S24   113.57  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
 E27  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 E27  CONST_02  N3    C4   C9   N1      0.00   0.0  0
 E27  CONST_03  C5    C4   C9   N1    180.00   0.0  0
 E27  CONST_04  C7    C8   C9   N1    180.00   0.0  0
 E27  CONST_05  C13   C8   C9   N1      0.00   0.0  0
 E27  CONST_06  C4    C9   N1   C2      0.00   0.0  0
 E27  CONST_07  C8    C9   N1   C2    180.00   0.0  0
 E27  CONST_08  C5    C4   N3   C2    180.00   0.0  0
 E27  CONST_09  C9    C4   N3   C2      0.00   0.0  0
 E27  CONST_10  C9    N1   C2   N3      0.00   0.0  0
 E27  CONST_11  N6    C5   C4   N3    180.00   0.0  0
 E27  CONST_12  C8    C9   C4   N3    180.00   0.0  0
 E27  CONST_13  C7    N6   C5   C4      0.00   0.0  0
 E27  CONST_14  C7    C8   C9   C4      0.00   0.0  0
 E27  CONST_15  C13   C8   C9   C4    180.00   0.0  0
 E27  CONST_16  C8    C9   C4   C5      0.00   0.0  0
 E27  CONST_17  C8    C7   N6   C5      0.00   0.0  0
 E27  CONST_18  C10   C7   N6   C5    180.00   0.0  0
 E27  CONST_19  C9    C4   C5   N6      0.00   0.0  0
 E27  CONST_20  C9    C8   C7   N6      0.00   0.0  0
 E27  CONST_21  C13   C8   C7   N6    180.00   0.0  0
 E27  CONST_22  C11   C10  C7   N6    180.00   0.0  0
 E27  CONST_23  C12   C13  C8   C7      0.00   0.0  0
 E27  CONST_24  C12   C11  C10  C7      0.00   0.0  0
 E27  CONST_25  C11   C10  C7   C8      0.00   0.0  0
 E27  CONST_26  C11   C12  C13  C8      0.00   0.0  0
 E27  CONST_27  C10   C7   C8   C9    180.00   0.0  0
 E27  CONST_28  C12   C13  C8   C9    180.00   0.0  0
 E27  CONST_29  C13   C8   C7   C10     0.00   0.0  0
 E27  CONST_30  C13   C12  C11  C10     0.00   0.0  0
 E27  CONST_31  C21   C22  C23  C18     0.00   0.0  0
 E27  CONST_32  C21   C20  C19  C18     0.00   0.0  0
 E27  CONST_33  C22   C23  C18  C19     0.00   0.0  0
 E27  CONST_34  C22   C21  C20  C19     0.00   0.0  0
 E27  CONST_35  C23   C18  C19  C20     0.00   0.0  0
 E27  CONST_36  C23   C22  C21  C20     0.00   0.0  0
 E27  CONST_37  S14   C2   N3   C4    180.00   0.0  0
 E27  CONST_38  S14   C2   N1   C9    180.00   0.0  0
 E27  CONST_39  C22   C23  C18  C16   180.00   0.0  0
 E27  CONST_40  C20   C19  C18  C16   180.00   0.0  0
 E27  CONST_41  S24   C20  C19  C18   180.00   0.0  0
 E27  CONST_42  CL26  C21  C20  C19   180.00   0.0  0
 E27  CONST_43  S24   C20  C21  C22   180.00   0.0  0
 E27  CONST_44  CL26  C21  C22  C23   180.00   0.0  0
 E27  CONST_45  HN1   N1   C2   N3    180.00   0.0  0
 E27  CONST_46  H5    C5   C4   N3      0.00   0.0  0
 E27  CONST_47  H10   C10  C7   N6      0.00   0.0  0
 E27  CONST_48  H13   C13  C8   C7    180.00   0.0  0
 E27  CONST_49  H11   C11  C10  C7    180.00   0.0  0
 E27  CONST_50  H12   C12  C13  C8    180.00   0.0  0
 E27  CONST_51  H22   C22  C23  C18   180.00   0.0  0
 E27  CONST_52  H23   C23  C18  C19   180.00   0.0  0
 E27  CONST_53  H19   C19  C20  C21   180.00   0.0  0
 E27  Var_01    C23   C18  C16  C15     2.92  30.0  2
 E27  Var_02    N28   S24  C20  C19   117.31  30.0  2
 E27  Var_03    C16   C15  S14  C2   -177.11  30.0  3
 E27  Var_04    C18   C16  C15  S14   178.74  30.0  3
 E27  Var_05    HN28  N28  S24  C20   135.96  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
 E27  plan-1  C16   0.020
 E27  plan-1  C18   0.020
 E27  plan-1  C19   0.020
 E27  plan-1  C20   0.020
 E27  plan-1  C21   0.020
 E27  plan-1  C22   0.020
 E27  plan-1  C23   0.020
 E27  plan-1  S24   0.020
 E27  plan-1  CL26  0.020
 E27  plan-1  H19   0.020
 E27  plan-1  H22   0.020
 E27  plan-1  H23   0.020
 E27  plan-2  N1    0.020
 E27  plan-2  C2    0.020
 E27  plan-2  N3    0.020
 E27  plan-2  C4    0.020
 E27  plan-2  C5    0.020
 E27  plan-2  N6    0.020
 E27  plan-2  C7    0.020
 E27  plan-2  C8    0.020
 E27  plan-2  C9    0.020
 E27  plan-2  C10   0.020
 E27  plan-2  C11   0.020
 E27  plan-2  C12   0.020
 E27  plan-2  C13   0.020
 E27  plan-2  S14   0.020
 E27  plan-2  H5    0.020
 E27  plan-2  H10   0.020
 E27  plan-2  H11   0.020
 E27  plan-2  H12   0.020
 E27  plan-2  H13   0.020
 E27  plan-2  HN1   0.020
 E27  plan-3  C15   0.020
 E27  plan-3  C16   0.020
 E27  plan-3  O17   0.020
 E27  plan-3  C18   0.020

