# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:39:30 2022
#   Inital geometry file: a 120 line input string
#   Ligand name: 4-({6-[(2,6-dichlorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-yl}amino)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(Nc2cn3cc(ccc3n2)C(=O)c4c(Cl)cccc4Cl)cc1
#
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
 628  628  4-({6-[(2,6-dichlorophenyl)carbonyl]imidazo[1,2-a]pyridin-2-yl}amino)benzenesulfonamide  ligand  44  30  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_628
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
 628  C1    C   CR6   0  -0.181  -2.9632   0.6403   0.2240
 628  C2    C   CR16  0   0.090  -2.0619   1.6447   0.4691
 628  N3    N   N     0  -0.513  -0.7443   1.3981   0.3473
 628  C4    C   CR56  0   0.583  -0.2474   0.1504  -0.0154
 628  C5    C   CR16  0  -0.384  -1.1586  -0.8884  -0.2687
 628  C6    C   CR16  0  -0.165  -2.4952  -0.6453  -0.1531
 628  C10   C   CR15  0  -0.173   0.3353   2.2230   0.5326
 628  C11   C   CR5   0   0.391   1.4302   1.4287   0.2681
 628  N12   N   N     0  -0.527   1.0683   0.1677  -0.0640
 628  C14   C   CR6   0  -0.243   6.3936  -0.0623  -0.1355
 628  C15   C   CR16  0  -0.218   5.2257  -0.8062  -0.2399
 628  C16   C   CR16  0  -0.314   3.9901  -0.2029  -0.0968
 628  C17   C   CR6   0   0.382   3.9056   1.1729   0.1593
 628  C18   C   CR16  0  -0.358   5.0971   1.9116   0.2586
 628  C19   C   CR16  0  -0.220   6.3251   1.3055   0.1137
 628  C23   C   C     0   0.337  -4.3951   0.9431   0.3663
 628  C24   C   CR6   0   0.088  -5.3658  -0.1606   0.0448
 628  C25   C   CR6   0  -0.089  -5.8704  -0.3135  -1.2392
 628  C26   C   CR16  0  -0.192  -6.8074  -1.2872  -1.5410
 628  C27   C   CR16  0  -0.274  -7.2459  -2.1302  -0.5311
 628  C28   C   CR16  0  -0.192  -6.7537  -2.0106   0.7596
 628  C29   C   CR6   0  -0.089  -5.8184  -1.0264   1.0308
 628  O33   O   O     0  -0.349  -4.8147   2.0211   0.7197
 628  O34   O   OS    0  -0.664   8.9323   0.1381  -0.7102
 628  N35   N   NH1   0  -0.799   2.7295   1.8625   0.3220
 628  CL2   CL  CL    0  -0.099  -5.2925   0.7352  -2.4873
 628  CL1   CL  CL    0  -0.098  -5.1726  -0.8755   2.6279
 628  N1    N   NC2   0  -0.880   8.4341  -1.3507   1.2104
 628  O1    O   OS    0  -0.664   7.7733  -2.0701  -1.0680
 628  H2    H   HCR6  0   0.323  -2.3483   2.6452   0.7587
 628  H5    H   HCR6  0   0.289  -0.7778  -1.8589  -0.5524
 628  H6    H   HCR6  0   0.274  -3.1994  -1.4421  -0.3487
 628  H10   H   HCR5  0   0.313   0.2391   3.2560   0.8193
 628  H15   H   HCR6  0   0.280   5.2633  -1.8687  -0.4399
 628  H16   H   HCR6  0   0.299   3.0961  -0.7972  -0.1910
 628  H18   H   HCR6  0   0.278   5.0521   2.9778   0.4451
 628  H19   H   HCR6  0   0.282   7.2209   1.9067   0.1896
 628  H26   H   HCR6  0   0.293  -7.1881  -1.3869  -2.5478
 628  H27   H   HCR6  0   0.287  -7.9776  -2.8947  -0.7530
 628  H28   H   HCR6  0   0.293  -7.0921  -2.6743   1.5427
 628  H35   H   HNH1  0   0.418   2.8335   2.8451   0.5230
 628  HN11  H   HNC2  0   0.414   8.5953  -0.5865   1.8573
 628  HN12  H   HNC2  0   0.413   7.8185  -2.0454   1.6186
 628  S1    S   S     0   1.360   7.9584  -0.8564  -0.2880

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
 628  C1   C2    aromatic  1.372  0.020  1.372
 628  C1   C6    aromatic  1.419  0.020  1.419
 628  C1   C23   single    1.471  0.020  1.471
 628  C2   N3    aromatic  1.346  0.020  1.346
 628  C2   H2    single    0.930  0.020  1.080
 628  N3   C4    aromatic  1.391  0.020  1.391
 628  N3   C10   aromatic  1.371  0.020  1.371
 628  C4   C5    aromatic  1.405  0.020  1.405
 628  C4   N12   aromatic  1.317  0.020  1.317
 628  C5   C6    aromatic  1.363  0.020  1.363
 628  C5   H5    single    0.930  0.020  1.080
 628  C6   H6    single    0.930  0.020  1.080
 628  C10  C11   aromatic  1.378  0.020  1.378
 628  C10  H10   single    0.930  0.020  1.080
 628  C11  N12   aromatic  1.353  0.020  1.353
 628  C11  N35   single    1.371  0.020  1.371
 628  S1   C14   single    1.761  0.020  1.761
 628  S1   O34   double    1.455  0.020  1.455
 628  S1   N1    single    1.648  0.020  1.648
 628  S1   O1    double    1.455  0.020  1.455
 628  C14  C15   aromatic  1.389  0.020  1.389
 628  C14  C19   aromatic  1.392  0.020  1.392
 628  C15  C16   aromatic  1.382  0.020  1.382
 628  C15  H15   single    0.930  0.020  1.080
 628  C16  C17   aromatic  1.402  0.020  1.402
 628  C16  H16   single    0.930  0.020  1.080
 628  C17  C18   aromatic  1.405  0.020  1.405
 628  C17  N35   single    1.373  0.020  1.373
 628  C18  C19   aromatic  1.377  0.020  1.377
 628  C18  H18   single    0.930  0.020  1.080
 628  C19  H19   single    0.930  0.020  1.080
 628  C23  C24   single    1.505  0.020  1.505
 628  C23  O33   double    1.210  0.020  1.210
 628  C24  C25   aromatic  1.388  0.020  1.388
 628  C24  C29   aromatic  1.388  0.020  1.388
 628  C25  C26   aromatic  1.385  0.020  1.385
 628  C25  CL2   single    1.730  0.020  1.730
 628  C26  C27   aromatic  1.387  0.020  1.387
 628  C26  H26   single    0.930  0.020  1.080
 628  C27  C28   aromatic  1.387  0.020  1.387
 628  C27  H27   single    0.930  0.020  1.080
 628  C28  C29   aromatic  1.385  0.020  1.385
 628  C28  H28   single    0.930  0.020  1.080
 628  C29  CL1   single    1.729  0.020  1.729
 628  N35  H35   single    0.860  0.020  1.020
 628  N1   HN11  single    0.890  0.020  1.040
 628  N1   HN12  single    0.890  0.020  1.040

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
 628  C23   C1   C6    122.24  3.000
 628  C23   C1   C2    118.15  3.000
 628  C6    C1   C2    119.61  3.000
 628  H2    C2   N3    116.97  3.000
 628  H2    C2   C1    123.50  3.000
 628  N3    C2   C1    119.53  3.000
 628  C10   N3   C4    107.07  3.000
 628  C10   N3   C2    130.41  3.000
 628  C4    N3   C2    122.52  3.000
 628  N12   C4   C5    130.63  3.000
 628  N12   C4   N3    110.78  3.000
 628  C5    C4   N3    118.59  3.000
 628  H5    C5   C6    121.87  3.000
 628  H5    C5   C4    118.88  3.000
 628  C6    C5   C4    119.25  3.000
 628  H6    C6   C5    119.45  3.000
 628  H6    C6   C1    120.06  3.000
 628  C5    C6   C1    120.49  3.000
 628  H10   C10  C11   132.47  3.000
 628  H10   C10  N3    122.89  3.000
 628  C11   C10  N3    104.64  3.000
 628  N35   C11  N12   123.92  3.000
 628  N35   C11  C10   124.27  3.000
 628  N12   C11  C10   111.81  3.000
 628  C11   N12  C4    105.69  3.000
 628  C19   C14  C15   119.90  3.000
 628  C19   C14  S1    120.14  3.000
 628  C15   C14  S1    119.95  3.000
 628  H15   C15  C16   118.61  3.000
 628  H15   C15  C14   120.72  3.000
 628  C16   C15  C14   120.67  3.000
 628  H16   C16  C17   120.47  3.000
 628  H16   C16  C15   119.45  3.000
 628  C17   C16  C15   120.07  3.000
 628  N35   C17  C18   116.99  3.000
 628  N35   C17  C16   124.49  3.000
 628  C18   C17  C16   118.52  3.000
 628  H18   C18  C19   119.23  3.000
 628  H18   C18  C17   119.62  3.000
 628  C19   C18  C17   121.15  3.000
 628  H19   C19  C18   119.12  3.000
 628  H19   C19  C14   121.20  3.000
 628  C18   C19  C14   119.68  3.000
 628  O33   C23  C24   119.50  3.000
 628  O33   C23  C1    123.34  3.000
 628  C24   C23  C1    117.16  3.000
 628  C29   C24  C25   118.03  3.000
 628  C29   C24  C23   121.08  3.000
 628  C25   C24  C23   120.86  3.000
 628  CL2   C25  C26   119.69  3.000
 628  CL2   C25  C24   118.64  3.000
 628  C26   C25  C24   121.67  3.000
 628  H26   C26  C27   120.72  3.000
 628  H26   C26  C25   120.41  3.000
 628  C27   C26  C25   118.87  3.000
 628  H27   C27  C28   119.49  3.000
 628  H27   C27  C26   119.63  3.000
 628  C28   C27  C26   120.88  3.000
 628  H28   C28  C29   120.40  3.000
 628  H28   C28  C27   120.69  3.000
 628  C29   C28  C27   118.91  3.000
 628  CL1   C29  C28   119.68  3.000
 628  CL1   C29  C24   118.68  3.000
 628  C28   C29  C24   121.64  3.000
 628  H35   N35  C17   115.14  3.000
 628  H35   N35  C11   114.45  3.000
 628  C17   N35  C11   130.41  3.000
 628  HN12  N1   HN11  110.85  3.000
 628  HN12  N1   S1    113.34  3.000
 628  HN11  N1   S1    113.57  3.000
 628  O1    S1   N1    105.90  3.000
 628  O1    S1   O34   120.00  3.000
 628  N1    S1   O34   106.00  3.000
 628  O1    S1   C14   108.03  3.000
 628  N1    S1   C14   108.24  3.000
 628  O34   S1   C14   108.17  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
 628  CONST_01  C4    N3   C2   C1     0.00   0.0  0
 628  CONST_02  C10   N3   C2   C1   180.00   0.0  0
 628  CONST_03  C4    C5   C6   C1     0.00   0.0  0
 628  CONST_04  C5    C6   C1   C2     0.00   0.0  0
 628  CONST_05  C5    C4   N3   C2     0.00   0.0  0
 628  CONST_06  N12   C4   N3   C2   180.00   0.0  0
 628  CONST_07  C11   C10  N3   C2   180.00   0.0  0
 628  CONST_08  C6    C1   C2   N3     0.00   0.0  0
 628  CONST_09  C6    C5   C4   N3     0.00   0.0  0
 628  CONST_10  C11   N12  C4   N3     0.00   0.0  0
 628  CONST_11  N12   C11  C10  N3     0.00   0.0  0
 628  CONST_12  C11   C10  N3   C4     0.00   0.0  0
 628  CONST_13  C10   C11  N12  C4     0.00   0.0  0
 628  CONST_14  C10   N3   C4   C5   180.00   0.0  0
 628  CONST_15  C11   N12  C4   C5   180.00   0.0  0
 628  CONST_16  N12   C4   C5   C6   180.00   0.0  0
 628  CONST_17  N12   C4   N3   C10    0.00   0.0  0
 628  CONST_18  C17   C16  C15  C14    0.00   0.0  0
 628  CONST_19  C17   C18  C19  C14    0.00   0.0  0
 628  CONST_20  C18   C19  C14  C15    0.00   0.0  0
 628  CONST_21  C18   C17  C16  C15    0.00   0.0  0
 628  CONST_22  C19   C14  C15  C16    0.00   0.0  0
 628  CONST_23  C19   C18  C17  C16    0.00   0.0  0
 628  CONST_24  C27   C26  C25  C24    0.00   0.0  0
 628  CONST_25  C27   C28  C29  C24    0.00   0.0  0
 628  CONST_26  C28   C29  C24  C25    0.00   0.0  0
 628  CONST_27  C28   C27  C26  C25    0.00   0.0  0
 628  CONST_28  C29   C24  C25  C26    0.00   0.0  0
 628  CONST_29  C29   C28  C27  C26    0.00   0.0  0
 628  CONST_30  C23   C1   C2   N3   180.00   0.0  0
 628  CONST_31  N35   C11  C10  N3   180.00   0.0  0
 628  CONST_32  N35   C11  N12  C4   180.00   0.0  0
 628  CONST_33  C23   C1   C6   C5   180.00   0.0  0
 628  CONST_34  C16   C15  C14  S1   180.00   0.0  0
 628  CONST_35  C18   C19  C14  S1   180.00   0.0  0
 628  CONST_36  N35   C17  C16  C15  180.00   0.0  0
 628  CONST_37  N35   C17  C18  C19  180.00   0.0  0
 628  CONST_38  C26   C25  C24  C23  180.00   0.0  0
 628  CONST_39  C28   C29  C24  C23  180.00   0.0  0
 628  CONST_40  CL1   C29  C24  C25  180.00   0.0  0
 628  CONST_41  CL2   C25  C26  C27  180.00   0.0  0
 628  CONST_42  CL1   C29  C28  C27  180.00   0.0  0
 628  CONST_43  CL2   C25  C24  C29  180.00   0.0  0
 628  CONST_44  H5    C5   C6   C1   180.00   0.0  0
 628  CONST_45  H6    C6   C1   C2   180.00   0.0  0
 628  CONST_46  H10   C10  N3   C2     0.00   0.0  0
 628  CONST_47  H2    C2   N3   C4   180.00   0.0  0
 628  CONST_48  H16   C16  C15  C14  180.00   0.0  0
 628  CONST_49  H18   C18  C19  C14  180.00   0.0  0
 628  CONST_50  H19   C19  C14  C15  180.00   0.0  0
 628  CONST_51  H15   C15  C16  C17  180.00   0.0  0
 628  CONST_52  H26   C26  C25  C24  180.00   0.0  0
 628  CONST_53  H28   C28  C29  C24  180.00   0.0  0
 628  CONST_54  H27   C27  C26  C25  180.00   0.0  0
 628  Var_01    C25   C24  C23  C1   -90.58  30.0  2
 628  Var_02    C24   C23  C1   C2   177.89  30.0  2
 628  Var_03    C17   N35  C11  C10  175.89  30.0  2
 628  Var_04    C16   C17  N35  C11   -0.73  30.0  2
 628  Var_05    O34   S1   C14  C15  155.97  30.0  1
 628  Var_06    HN11  N1   S1   C14  -64.20  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
 628  plan-1  C14  0.020
 628  plan-1  C15  0.020
 628  plan-1  C16  0.020
 628  plan-1  C17  0.020
 628  plan-1  C18  0.020
 628  plan-1  C19  0.020
 628  plan-1  N35  0.020
 628  plan-1  H15  0.020
 628  plan-1  H16  0.020
 628  plan-1  H18  0.020
 628  plan-1  H19  0.020
 628  plan-1  S1   0.020
 628  plan-2  C23  0.020
 628  plan-2  C24  0.020
 628  plan-2  C25  0.020
 628  plan-2  C26  0.020
 628  plan-2  C27  0.020
 628  plan-2  C28  0.020
 628  plan-2  C29  0.020
 628  plan-2  CL2  0.020
 628  plan-2  CL1  0.020
 628  plan-2  H26  0.020
 628  plan-2  H27  0.020
 628  plan-2  H28  0.020
 628  plan-3  C1   0.020
 628  plan-3  C2   0.020
 628  plan-3  N3   0.020
 628  plan-3  C4   0.020
 628  plan-3  C5   0.020
 628  plan-3  C6   0.020
 628  plan-3  C10  0.020
 628  plan-3  C11  0.020
 628  plan-3  N12  0.020
 628  plan-3  C23  0.020
 628  plan-3  N35  0.020
 628  plan-3  H2   0.020
 628  plan-3  H5   0.020
 628  plan-3  H6   0.020
 628  plan-3  H10  0.020
 628  plan-4  C1   0.020
 628  plan-4  C23  0.020
 628  plan-4  C24  0.020
 628  plan-4  O33  0.020

