# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 17:23:12 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-6-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccc4nccn4c3)cc2
#
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
 1QS  1QS  N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-6-carboxamide  ligand  45  30  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1QS
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
 1QS  C4   C  CR16  0  -0.307   2.2154  -2.2255   1.0480
 1QS  C5   C  CR16  0  -0.239   0.9100  -2.5031   1.4294
 1QS  C6   C  CR6   0  -0.047  -0.1504  -2.2626   0.5637
 1QS  C7   C  CH2   0  -0.310  -1.5560  -2.6244   0.9681
 1QS  C13  C  CR16  0  -0.299  -4.7225   1.9865  -0.0697
 1QS  C17  C  CR15  0  -0.123  -7.9251   0.6154  -0.7174
 1QS  C24  C  CR16  0  -0.299   4.7618   0.6852   0.9544
 1QS  C26  C  CR16  0  -0.478   4.6946   3.0209   0.2967
 1QS  C28  C  CR16  0  -0.371   4.1028   1.2979  -1.3065
 1QS  C1   C  CR16  0  -0.144   0.1070  -1.7264  -0.6969
 1QS  C2   C  CR16  0  -0.308   1.4029  -1.4490  -1.0970
 1QS  C3   C  CR6   0  -0.013   2.4484  -1.7008  -0.2128
 1QS  N8   N  NH1   0  -0.619  -2.4774  -1.5348   0.7529
 1QS  C9   C  C     0   0.600  -3.6649  -1.6767   0.1352
 1QS  O10  O  O     0  -0.605  -4.0780  -2.7472  -0.2853
 1QS  C11  C  CR6   0  -0.179  -4.4710  -0.4259  -0.0162
 1QS  C12  C  CR16  0  -0.186  -3.9288   0.8928   0.0883
 1QS  C14  C  CR56  0   0.459  -6.0961   1.8133  -0.3370
 1QS  N15  N  N     0  -0.431  -7.0601   2.6928  -0.5275
 1QS  C16  C  CR15  0  -0.161  -8.1766   1.9578  -0.7578
 1QS  N18  N  N     0  -0.484  -6.5801   0.5167  -0.4444
 1QS  C19  C  CR16  0   0.059  -5.7958  -0.5783  -0.2970
 1QS  S20  S  S     0   1.222   4.1099  -1.3704  -0.7226
 1QS  O21  O  OS    0  -0.607   5.0079  -2.1493   0.1205
 1QS  O22  O  OS    0  -0.628   4.1824  -1.4983  -2.1734
 1QS  C23  C  CR6   0  -0.188   4.3441   0.3488  -0.3242
 1QS  C25  C  CR6   0   0.495   4.9259   2.0288   1.2302
 1QS  C27  C  CR6   0   0.560   4.2841   2.6229  -0.9609
 1QS  F29  F  F     0  -0.309   4.0606   3.5630  -1.8843
 1QS  F30  F  F     0  -0.374   5.3303   2.3819   2.4499
 1QS  H1   H  HCR6  0   0.276   3.0313  -2.4250   1.7307
 1QS  H2   H  HCR6  0   0.271   0.7229  -2.9187   2.4116
 1QS  H3   H  HCH2  0   0.271  -1.8953  -3.4745   0.3765
 1QS  H4   H  HCH2  0   0.243  -1.5751  -2.9393   2.0160
 1QS  H6   H  HCR5  0   0.266  -8.5512  -0.2494  -0.8513
 1QS  H7   H  HCR6  0   0.316   4.9666  -0.0594   1.7109
 1QS  H8   H  HCR6  0   0.330   4.8351   4.0654   0.5387
 1QS  H9   H  HCR6  0   0.317   3.7910   1.0302  -2.3061
 1QS  H10  H  HCR6  0   0.283  -0.7117  -1.5348  -1.3798
 1QS  H11  H  HCR6  0   0.246   1.5867  -1.0589  -2.0883
 1QS  H12  H  HNH1  0   0.416  -2.2607  -0.6600   1.2087
 1QS  H13  H  HCR6  0   0.228  -2.8736   1.0399   0.2677
 1QS  H14  H  HCR5  0   0.254  -9.1277   2.4260  -0.9513
 1QS  H15  H  HCR6  0   0.307  -6.2795  -1.5353  -0.4074
 1QS  H5   H  HCR6  0   0.291  -4.3233   2.9915  -0.0008

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
 1QS  F30  C25  single    1.333  0.020  1.333
 1QS  C25  C24  aromatic  1.381  0.020  1.381
 1QS  C25  C26  aromatic  1.382  0.020  1.382
 1QS  C24  C23  aromatic  1.387  0.020  1.387
 1QS  C26  C27  aromatic  1.381  0.020  1.381
 1QS  O22  S20  double    1.458  0.020  1.458
 1QS  C23  C28  aromatic  1.387  0.020  1.387
 1QS  C23  S20  single    1.780  0.020  1.780
 1QS  C27  C28  aromatic  1.381  0.020  1.381
 1QS  C27  F29  single    1.337  0.020  1.337
 1QS  S20  O21  double    1.457  0.020  1.457
 1QS  S20  C3   single    1.769  0.020  1.769
 1QS  C2   C3   aromatic  1.392  0.020  1.392
 1QS  C2   C1   aromatic  1.384  0.020  1.384
 1QS  C3   C4   aromatic  1.385  0.020  1.385
 1QS  C1   C6   aromatic  1.394  0.020  1.394
 1QS  C4   C5   aromatic  1.388  0.020  1.388
 1QS  C6   C5   aromatic  1.390  0.020  1.390
 1QS  C6   C7   single    1.507  0.020  1.507
 1QS  C7   N8   single    1.443  0.020  1.443
 1QS  O10  C9   double    1.222  0.020  1.222
 1QS  N8   C9   single    1.346  0.020  1.346
 1QS  C9   C11  single    1.496  0.020  1.496
 1QS  C11  C12  aromatic  1.430  0.020  1.430
 1QS  C11  C19  aromatic  1.363  0.020  1.363
 1QS  C12  C13  aromatic  1.361  0.020  1.361
 1QS  C19  N18  aromatic  1.355  0.020  1.355
 1QS  C13  C14  aromatic  1.410  0.020  1.410
 1QS  N18  C14  aromatic  1.388  0.020  1.388
 1QS  N18  C17  aromatic  1.376  0.020  1.376
 1QS  C14  N15  aromatic  1.319  0.020  1.319
 1QS  C17  C16  aromatic  1.366  0.020  1.366
 1QS  N15  C16  aromatic  1.356  0.020  1.356
 1QS  C4   H1   single    0.930  0.020  1.080
 1QS  C5   H2   single    0.930  0.020  1.080
 1QS  C7   H3   single    0.970  0.020  1.090
 1QS  C7   H4   single    0.970  0.020  1.090
 1QS  C13  H5   single    0.930  0.020  1.080
 1QS  C17  H6   single    0.930  0.020  1.080
 1QS  C24  H7   single    0.930  0.020  1.080
 1QS  C26  H8   single    0.930  0.020  1.080
 1QS  C28  H9   single    0.930  0.020  1.080
 1QS  C1   H10  single    0.930  0.020  1.080
 1QS  C2   H11  single    0.930  0.020  1.080
 1QS  N8   H12  single    0.860  0.020  1.020
 1QS  C12  H13  single    0.930  0.020  1.080
 1QS  C16  H14  single    0.930  0.020  1.080
 1QS  C19  H15  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
 1QS  H1   C4   C3   121.14  3.000
 1QS  H1   C4   C5   119.91  3.000
 1QS  C3   C4   C5   118.95  3.000
 1QS  H2   C5   C6   119.97  3.000
 1QS  H2   C5   C4   119.25  3.000
 1QS  C6   C5   C4   120.78  3.000
 1QS  C1   C6   C7   120.49  3.000
 1QS  C7   C6   C5   120.20  3.000
 1QS  C1   C6   C5   119.28  3.000
 1QS  H4   C7   H3   106.85  3.000
 1QS  H4   C7   N8   110.42  3.000
 1QS  H3   C7   N8   108.01  3.000
 1QS  H4   C7   C6   110.02  3.000
 1QS  H3   C7   C6   109.40  3.000
 1QS  N8   C7   C6   111.98  3.000
 1QS  H5   C13  C14  119.00  3.000
 1QS  H5   C13  C12  121.56  3.000
 1QS  C14  C13  C12  119.44  3.000
 1QS  H6   C17  N18  122.40  3.000
 1QS  H6   C17  C16  132.75  3.000
 1QS  N18  C17  C16  104.85  3.000
 1QS  H7   C24  C25  120.51  3.000
 1QS  H7   C24  C23  122.36  3.000
 1QS  C25  C24  C23  117.12  3.000
 1QS  H8   C26  C27  121.38  3.000
 1QS  H8   C26  C25  121.37  3.000
 1QS  C27  C26  C25  117.25  3.000
 1QS  H9   C28  C27  120.45  3.000
 1QS  H9   C28  C23  122.40  3.000
 1QS  C27  C28  C23  117.15  3.000
 1QS  H10  C1   C2   119.34  3.000
 1QS  H10  C1   C6   119.91  3.000
 1QS  C2   C1   C6   120.75  3.000
 1QS  H11  C2   C3   121.33  3.000
 1QS  H11  C2   C1   119.76  3.000
 1QS  C3   C2   C1   118.90  3.000
 1QS  S20  C3   C2   119.24  3.000
 1QS  C2   C3   C4   121.34  3.000
 1QS  S20  C3   C4   119.40  3.000
 1QS  H12  N8   C9   119.19  3.000
 1QS  H12  N8   C7   116.72  3.000
 1QS  C9   N8   C7   123.51  3.000
 1QS  C11  C9   O10  121.03  3.000
 1QS  C11  C9   N8   115.71  3.000
 1QS  O10  C9   N8   123.26  3.000
 1QS  C19  C11  C12  119.14  3.000
 1QS  C19  C11  C9   116.83  3.000
 1QS  C12  C11  C9   124.03  3.000
 1QS  H13  C12  C11  120.54  3.000
 1QS  H13  C12  C13  118.65  3.000
 1QS  C11  C12  C13  120.78  3.000
 1QS  N18  C14  N15  110.91  3.000
 1QS  N15  C14  C13  131.12  3.000
 1QS  N18  C14  C13  117.97  3.000
 1QS  C16  N15  C14  105.36  3.000
 1QS  H14  C16  N15  121.44  3.000
 1QS  H14  C16  C17  126.48  3.000
 1QS  N15  C16  C17  112.08  3.000
 1QS  C19  N18  C14  123.00  3.000
 1QS  C14  N18  C17  106.80  3.000
 1QS  C19  N18  C17  130.20  3.000
 1QS  H15  C19  N18  116.53  3.000
 1QS  H15  C19  C11  123.82  3.000
 1QS  N18  C19  C11  119.65  3.000
 1QS  C23  S20  O22  107.50  3.000
 1QS  C23  S20  O21  107.79  3.000
 1QS  O22  S20  O21  119.87  3.000
 1QS  O21  S20  C3   108.19  3.000
 1QS  C23  S20  C3   103.85  3.000
 1QS  O22  S20  C3   108.48  3.000
 1QS  S20  C23  C28  118.65  3.000
 1QS  S20  C23  C24  118.70  3.000
 1QS  C28  C23  C24  122.65  3.000
 1QS  F30  C25  C26  118.61  3.000
 1QS  C26  C25  C24  122.93  3.000
 1QS  F30  C25  C24  118.46  3.000
 1QS  F29  C27  C28  118.68  3.000
 1QS  F29  C27  C26  118.42  3.000
 1QS  C28  C27  C26  122.90  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
 1QS  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 1QS  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 1QS  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 1QS  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 1QS  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 1QS  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 1QS  CONST_07  C19  C11  C12  C13    0.00   0.0  0
 1QS  CONST_08  C19  N18  C14  C13    0.00   0.0  0
 1QS  CONST_09  C17  N18  C14  C13  180.00   0.0  0
 1QS  CONST_10  C16  N15  C14  C13  180.00   0.0  0
 1QS  CONST_11  C11  C19  N18  C17  180.00   0.0  0
 1QS  CONST_12  N15  C14  N18  C17    0.00   0.0  0
 1QS  CONST_13  C14  N15  C16  C17    0.00   0.0  0
 1QS  CONST_14  C27  C26  C25  C24    0.00   0.0  0
 1QS  CONST_15  C27  C28  C23  C24    0.00   0.0  0
 1QS  CONST_16  C23  C24  C25  C26    0.00   0.0  0
 1QS  CONST_17  C23  C28  C27  C26    0.00   0.0  0
 1QS  CONST_18  C25  C24  C23  C28    0.00   0.0  0
 1QS  CONST_19  C25  C26  C27  C28    0.00   0.0  0
 1QS  CONST_20  C14  C13  C12  C11    0.00   0.0  0
 1QS  CONST_21  C14  N18  C19  C11    0.00   0.0  0
 1QS  CONST_22  N18  C19  C11  C12    0.00   0.0  0
 1QS  CONST_23  N18  C14  C13  C12    0.00   0.0  0
 1QS  CONST_24  N15  C14  C13  C12  180.00   0.0  0
 1QS  CONST_25  C16  C17  N18  C14    0.00   0.0  0
 1QS  CONST_26  C19  N18  C14  N15  180.00   0.0  0
 1QS  CONST_27  N18  C17  C16  N15    0.00   0.0  0
 1QS  CONST_28  C19  N18  C17  C16  180.00   0.0  0
 1QS  CONST_29  N18  C14  N15  C16    0.00   0.0  0
 1QS  CONST_30  C7   C6   C5   C4   180.00   0.0  0
 1QS  CONST_31  S20  C3   C4   C5   180.00   0.0  0
 1QS  CONST_32  C2   C1   C6   C7   180.00   0.0  0
 1QS  CONST_33  C9   C11  C12  C13  180.00   0.0  0
 1QS  CONST_34  S20  C3   C2   C1   180.00   0.0  0
 1QS  CONST_35  N18  C19  C11  C9   180.00   0.0  0
 1QS  CONST_36  C25  C24  C23  S20  180.00   0.0  0
 1QS  CONST_37  C27  C28  C23  S20  180.00   0.0  0
 1QS  CONST_38  F30  C25  C24  C23  180.00   0.0  0
 1QS  CONST_39  F29  C27  C28  C23  180.00   0.0  0
 1QS  CONST_40  F29  C27  C26  C25  180.00   0.0  0
 1QS  CONST_41  F30  C25  C26  C27  180.00   0.0  0
 1QS  CONST_42  H11  C2   C3   C4   180.00   0.0  0
 1QS  CONST_43  H10  C1   C6   C5   180.00   0.0  0
 1QS  CONST_44  H1   C4   C5   C6   180.00   0.0  0
 1QS  CONST_45  H15  C19  N18  C17    0.00   0.0  0
 1QS  CONST_46  H8   C26  C25  C24  180.00   0.0  0
 1QS  CONST_47  H9   C28  C23  C24  180.00   0.0  0
 1QS  CONST_48  H7   C24  C25  C26  180.00   0.0  0
 1QS  CONST_49  H2   C5   C6   C1   180.00   0.0  0
 1QS  CONST_50  H5   C13  C12  C11  180.00   0.0  0
 1QS  CONST_51  H13  C12  C13  C14  180.00   0.0  0
 1QS  CONST_52  H6   C17  N18  C14  180.00   0.0  0
 1QS  CONST_53  H14  C16  N15  C14  180.00   0.0  0
 1QS  CONST_54  C11  C9   N8   C7   180.00   0.0  0
 1QS  CONST_55  H12  N8   C9   C11    0.00   0.0  0
 1QS  CONST_56  O10  C9   N8   C7     0.00   0.0  0
 1QS  Var_01    C23  S20  C3   C4   -94.52  30.0  1
 1QS  Var_02    C3   S20  C23  C24   86.47  30.0  2
 1QS  Var_03    N8   C7   C6   C5   130.68  30.0  2
 1QS  Var_04    C12  C11  C9   N8    18.52  30.0  2
 1QS  Var_05    C9   N8   C7   C6   132.11  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
 1QS  plan-1  C4   0.020
 1QS  plan-1  C5   0.020
 1QS  plan-1  C6   0.020
 1QS  plan-1  C7   0.020
 1QS  plan-1  C1   0.020
 1QS  plan-1  C2   0.020
 1QS  plan-1  C3   0.020
 1QS  plan-1  S20  0.020
 1QS  plan-1  H1   0.020
 1QS  plan-1  H2   0.020
 1QS  plan-1  H10  0.020
 1QS  plan-1  H11  0.020
 1QS  plan-2  C24  0.020
 1QS  plan-2  C26  0.020
 1QS  plan-2  C28  0.020
 1QS  plan-2  S20  0.020
 1QS  plan-2  C23  0.020
 1QS  plan-2  C25  0.020
 1QS  plan-2  C27  0.020
 1QS  plan-2  F29  0.020
 1QS  plan-2  F30  0.020
 1QS  plan-2  H7   0.020
 1QS  plan-2  H8   0.020
 1QS  plan-2  H9   0.020
 1QS  plan-3  C13  0.020
 1QS  plan-3  C17  0.020
 1QS  plan-3  C9   0.020
 1QS  plan-3  C11  0.020
 1QS  plan-3  C12  0.020
 1QS  plan-3  C14  0.020
 1QS  plan-3  N15  0.020
 1QS  plan-3  C16  0.020
 1QS  plan-3  N18  0.020
 1QS  plan-3  C19  0.020
 1QS  plan-3  H6   0.020
 1QS  plan-3  H13  0.020
 1QS  plan-3  H14  0.020
 1QS  plan-3  H15  0.020
 1QS  plan-3  H5   0.020
 1QS  plan-4  C7   0.020
 1QS  plan-4  N8   0.020
 1QS  plan-4  C9   0.020
 1QS  plan-4  O10  0.020
 1QS  plan-4  C11  0.020
 1QS  plan-4  H12  0.020

