# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 19:15:57 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cc(F)cc(c1)[S](=O)(=O)c2ccc(CNC(=O)c3ccn4cccc4c3)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
 2QF  2QF  N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}indolizine-7-carboxamide  ligand  46  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2QF
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
 2QF  C4   C  CR16  0  -0.402  -5.6500   1.0312   0.7836
 2QF  C5   C  CR6   0   0.032  -4.7350   0.4714  -0.0644
 2QF  C6   C  CR16  0  -0.440  -5.0399  -0.7905  -0.6656
 2QF  C7   C  CR16  0   0.037  -6.2144  -1.4093  -0.4141
 2QF  C10  C  C     0   0.568  -3.4614   1.2074  -0.3011
 2QF  N12  N  NH1   0  -0.657  -2.7383   0.8187  -1.3690
 2QF  C13  C  CH2   0  -0.373  -1.4848   1.4202  -1.7499
 2QF  C15  C  CR16  0  -0.295   0.7480   0.3885  -2.2597
 2QF  C17  C  CR6   0  -0.191   1.9702  -0.8396  -0.6169
 2QF  C24  C  CR16  0  -0.405   4.4823  -0.0573   1.7175
 2QF  C26  C  CR16  0  -0.539   6.2610   1.5181   1.2311
 2QF  C28  C  CR16  0  -0.411   5.4281   0.0621  -0.5207
 2QF  C1   C  CR15  0  -0.348  -8.9057  -0.3442   1.6507
 2QF  C2   C  CR15  0  -0.388  -7.9861   0.7031   1.8135
 2QF  C3   C  CR56  0   0.433  -6.8771   0.3946   1.0388
 2QF  N8   N  N     0  -0.528  -7.1329  -0.8288   0.4175
 2QF  C9   C  CR15  0  -0.061  -8.3612  -1.2750   0.7896
 2QF  O11  O  O     0  -0.494  -3.1086   2.1190   0.4369
 2QF  C14  C  CR6   0   0.139  -0.2807   0.6038  -1.3480
 2QF  C16  C  CR16  0  -0.211   1.8770  -0.3324  -1.9047
 2QF  C18  C  CR16  0  -0.216   0.9531  -0.6455   0.3092
 2QF  C19  C  CR16  0  -0.282  -0.1671   0.0769  -0.0632
 2QF  O21  O  OS    0  -0.642   3.0856  -2.5643   1.0165
 2QF  O22  O  OS    0  -0.641   3.9857  -2.3642  -1.3336
 2QF  C23  C  CR6   0  -0.140   4.5379  -0.4733   0.3961
 2QF  C25  C  CR6   0   0.570   5.3549   0.9421   2.1012
 2QF  C27  C  CR6   0   0.571   6.2741   1.0581  -0.0713
 2QF  F29  F  F     0  -0.297   7.1456   1.5941  -0.9269
 2QF  F30  F  F     0  -0.297   5.3300   1.3677   3.3649
 2QF  H1   H  HCR6  0   0.272  -5.4520   1.9794   1.2647
 2QF  H2   H  HCR6  0   0.270  -4.3414  -1.3060  -1.3087
 2QF  H3   H  HCR6  0   0.306  -6.4822  -2.3674  -0.8343
 2QF  H4   H  HNH1  0   0.414  -3.0966   0.1069  -1.9830
 2QF  H5   H  HCH2  0   0.280  -1.4831   1.5649  -2.8305
 2QF  H6   H  HCH2  0   0.279  -1.4163   2.4114  -1.3006
 2QF  H7   H  HCR6  0   0.273   0.6670   0.7801  -3.2660
 2QF  H9   H  HCR6  0   0.321   6.9362   2.2976   1.5597
 2QF  H10  H  HCR6  0   0.311   5.4757  -0.2761  -1.5468
 2QF  H11  H  HCR5  0   0.258  -9.8775  -0.4236   2.1121
 2QF  H12  H  HCR5  0   0.254  -8.1002   1.5878   2.4193
 2QF  H13  H  HCR5  0   0.288  -8.7514  -2.2078   0.4176
 2QF  H14  H  HCR6  0   0.286   2.6608  -0.4960  -2.6323
 2QF  H15  H  HCR6  0   0.285   1.0226  -1.0499   1.3098
 2QF  H16  H  HCR6  0   0.271  -0.9537   0.2282   0.6642
 2QF  S20  S  S     0   1.232   3.4134  -1.7456  -0.1443
 2QF  H8   H  HCR6  0   0.310   3.7940  -0.4894   2.4312

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
 2QF  F30  C25  single    1.334  0.020  1.334
 2QF  C25  C24  aromatic  1.381  0.020  1.381
 2QF  C25  C26  aromatic  1.382  0.020  1.382
 2QF  C24  C23  aromatic  1.386  0.020  1.386
 2QF  C26  C27  aromatic  1.381  0.020  1.381
 2QF  O22  S20  double    1.458  0.020  1.458
 2QF  C23  C28  aromatic  1.386  0.020  1.386
 2QF  C23  S20  single    1.782  0.020  1.782
 2QF  C27  C28  aromatic  1.382  0.020  1.382
 2QF  C27  F29  single    1.334  0.020  1.334
 2QF  S20  O21  double    1.458  0.020  1.458
 2QF  S20  C17  single    1.768  0.020  1.768
 2QF  C18  C17  aromatic  1.389  0.020  1.389
 2QF  C18  C19  aromatic  1.384  0.020  1.384
 2QF  C17  C16  aromatic  1.387  0.020  1.387
 2QF  C19  C14  aromatic  1.393  0.020  1.393
 2QF  C16  C15  aromatic  1.386  0.020  1.386
 2QF  C14  C15  aromatic  1.391  0.020  1.391
 2QF  C14  C13  single    1.509  0.020  1.509
 2QF  C13  N12  single    1.442  0.020  1.442
 2QF  O11  C10  double    1.225  0.020  1.225
 2QF  N12  C10  single    1.347  0.020  1.347
 2QF  C10  C5   single    1.490  0.020  1.490
 2QF  C5   C6   aromatic  1.431  0.020  1.431
 2QF  C5   C4   aromatic  1.367  0.020  1.367
 2QF  C6   C7   aromatic  1.351  0.020  1.351
 2QF  C4   C3   aromatic  1.406  0.020  1.406
 2QF  C7   N8   aromatic  1.368  0.020  1.368
 2QF  C3   N8   aromatic  1.396  0.020  1.396
 2QF  C3   C2   aromatic  1.388  0.020  1.388
 2QF  N8   C9   aromatic  1.359  0.020  1.359
 2QF  C2   C1   aromatic  1.403  0.020  1.403
 2QF  C9   C1   aromatic  1.380  0.020  1.380
 2QF  C4   H1   single    0.930  0.020  1.080
 2QF  C6   H2   single    0.930  0.020  1.080
 2QF  C7   H3   single    0.930  0.020  1.080
 2QF  N12  H4   single    0.860  0.020  1.020
 2QF  C13  H5   single    0.970  0.020  1.090
 2QF  C13  H6   single    0.970  0.020  1.090
 2QF  C15  H7   single    0.930  0.020  1.080
 2QF  C24  H8   single    0.930  0.020  1.080
 2QF  C26  H9   single    0.930  0.020  1.080
 2QF  C28  H10  single    0.930  0.020  1.080
 2QF  C1   H11  single    0.930  0.020  1.080
 2QF  C2   H12  single    0.930  0.020  1.080
 2QF  C9   H13  single    0.930  0.020  1.080
 2QF  C16  H14  single    0.930  0.020  1.080
 2QF  C18  H15  single    0.930  0.020  1.080
 2QF  C19  H16  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
 2QF  H1   C4   C3   118.43  3.000
 2QF  H1   C4   C5   120.82  3.000
 2QF  C3   C4   C5   120.75  3.000
 2QF  C10  C5   C6   123.44  3.000
 2QF  C6   C5   C4   118.63  3.000
 2QF  C10  C5   C4   117.92  3.000
 2QF  H2   C6   C7   117.02  3.000
 2QF  H2   C6   C5   122.22  3.000
 2QF  C7   C6   C5   120.73  3.000
 2QF  H3   C7   N8   116.51  3.000
 2QF  H3   C7   C6   123.33  3.000
 2QF  N8   C7   C6   120.16  3.000
 2QF  O11  C10  N12  122.54  3.000
 2QF  N12  C10  C5   116.25  3.000
 2QF  O11  C10  C5   121.21  3.000
 2QF  H4   N12  C13  116.34  3.000
 2QF  H4   N12  C10  119.79  3.000
 2QF  C13  N12  C10  123.77  3.000
 2QF  H6   C13  H5   106.71  3.000
 2QF  H6   C13  C14  109.38  3.000
 2QF  H5   C13  C14  109.54  3.000
 2QF  H6   C13  N12  108.97  3.000
 2QF  H5   C13  N12  108.58  3.000
 2QF  C14  C13  N12  113.43  3.000
 2QF  H7   C15  C16  119.16  3.000
 2QF  H7   C15  C14  119.85  3.000
 2QF  C16  C15  C14  121.00  3.000
 2QF  S20  C17  C18  119.41  3.000
 2QF  C18  C17  C16  121.24  3.000
 2QF  S20  C17  C16  119.36  3.000
 2QF  H8   C24  C25  120.52  3.000
 2QF  H8   C24  C23  122.32  3.000
 2QF  C25  C24  C23  117.16  3.000
 2QF  H9   C26  C27  121.34  3.000
 2QF  H9   C26  C25  121.20  3.000
 2QF  C27  C26  C25  117.46  3.000
 2QF  H10  C28  C27  120.47  3.000
 2QF  H10  C28  C23  122.36  3.000
 2QF  C27  C28  C23  117.17  3.000
 2QF  H11  C1   C9   124.94  3.000
 2QF  H11  C1   C2   126.57  3.000
 2QF  C9   C1   C2   108.49  3.000
 2QF  H12  C2   C3   125.50  3.000
 2QF  H12  C2   C1   127.46  3.000
 2QF  C3   C2   C1   107.05  3.000
 2QF  N8   C3   C2   107.27  3.000
 2QF  C2   C3   C4   134.30  3.000
 2QF  N8   C3   C4   118.43  3.000
 2QF  C9   N8   C3   109.36  3.000
 2QF  C9   N8   C7   129.35  3.000
 2QF  C3   N8   C7   121.29  3.000
 2QF  H13  C9   N8   121.14  3.000
 2QF  H13  C9   C1   131.04  3.000
 2QF  N8   C9   C1   107.82  3.000
 2QF  C19  C14  C15  119.04  3.000
 2QF  C15  C14  C13  119.94  3.000
 2QF  C19  C14  C13  121.01  3.000
 2QF  H14  C16  C17  121.35  3.000
 2QF  H14  C16  C15  119.78  3.000
 2QF  C17  C16  C15  118.87  3.000
 2QF  H15  C18  C19  119.75  3.000
 2QF  H15  C18  C17  121.16  3.000
 2QF  C19  C18  C17  119.09  3.000
 2QF  H16  C19  C18  118.72  3.000
 2QF  H16  C19  C14  120.51  3.000
 2QF  C18  C19  C14  120.77  3.000
 2QF  S20  C23  C28  118.73  3.000
 2QF  S20  C23  C24  118.55  3.000
 2QF  C28  C23  C24  122.71  3.000
 2QF  F30  C25  C26  118.41  3.000
 2QF  C26  C25  C24  122.75  3.000
 2QF  F30  C25  C24  118.84  3.000
 2QF  F29  C27  C28  118.75  3.000
 2QF  F29  C27  C26  118.51  3.000
 2QF  C28  C27  C26  122.74  3.000
 2QF  C23  S20  O22  107.62  3.000
 2QF  C23  S20  O21  107.54  3.000
 2QF  O22  S20  O21  119.98  3.000
 2QF  O21  S20  C17  108.48  3.000
 2QF  C23  S20  C17  103.31  3.000
 2QF  O22  S20  C17  108.65  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
 2QF  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 2QF  CONST_02  C7   N8   C3   C4     0.00   0.0  0
 2QF  CONST_03  C9   N8   C3   C4   180.00   0.0  0
 2QF  CONST_04  C1   C2   C3   C4   180.00   0.0  0
 2QF  CONST_05  N8   C7   C6   C5     0.00   0.0  0
 2QF  CONST_06  N8   C3   C4   C5     0.00   0.0  0
 2QF  CONST_07  C2   C3   C4   C5   180.00   0.0  0
 2QF  CONST_08  C3   C4   C5   C6     0.00   0.0  0
 2QF  CONST_09  C3   N8   C7   C6     0.00   0.0  0
 2QF  CONST_10  C9   N8   C7   C6   180.00   0.0  0
 2QF  CONST_11  C2   C3   N8   C7   180.00   0.0  0
 2QF  CONST_12  C1   C9   N8   C7   180.00   0.0  0
 2QF  CONST_13  C18  C17  C16  C15    0.00   0.0  0
 2QF  CONST_14  C18  C19  C14  C15    0.00   0.0  0
 2QF  CONST_15  C14  C19  C18  C17    0.00   0.0  0
 2QF  CONST_16  C14  C15  C16  C17    0.00   0.0  0
 2QF  CONST_17  C27  C26  C25  C24    0.00   0.0  0
 2QF  CONST_18  C27  C28  C23  C24    0.00   0.0  0
 2QF  CONST_19  C23  C24  C25  C26    0.00   0.0  0
 2QF  CONST_20  C23  C28  C27  C26    0.00   0.0  0
 2QF  CONST_21  C25  C24  C23  C28    0.00   0.0  0
 2QF  CONST_22  C25  C26  C27  C28    0.00   0.0  0
 2QF  CONST_23  N8   C3   C2   C1     0.00   0.0  0
 2QF  CONST_24  C3   N8   C9   C1     0.00   0.0  0
 2QF  CONST_25  C9   N8   C3   C2     0.00   0.0  0
 2QF  CONST_26  N8   C9   C1   C2     0.00   0.0  0
 2QF  CONST_27  C9   C1   C2   C3     0.00   0.0  0
 2QF  CONST_28  C19  C18  C17  C16    0.00   0.0  0
 2QF  CONST_29  C19  C14  C15  C16    0.00   0.0  0
 2QF  CONST_30  C10  C5   C6   C7   180.00   0.0  0
 2QF  CONST_31  C3   C4   C5   C10  180.00   0.0  0
 2QF  CONST_32  C18  C19  C14  C13  180.00   0.0  0
 2QF  CONST_33  C16  C15  C14  C13  180.00   0.0  0
 2QF  CONST_34  S20  C17  C16  C15  180.00   0.0  0
 2QF  CONST_35  S20  C17  C18  C19  180.00   0.0  0
 2QF  CONST_36  C25  C24  C23  S20  180.00   0.0  0
 2QF  CONST_37  C27  C28  C23  S20  180.00   0.0  0
 2QF  CONST_38  F30  C25  C24  C23  180.00   0.0  0
 2QF  CONST_39  F29  C27  C28  C23  180.00   0.0  0
 2QF  CONST_40  F29  C27  C26  C25  180.00   0.0  0
 2QF  CONST_41  F30  C25  C26  C27  180.00   0.0  0
 2QF  CONST_42  H2   C6   C5   C4   180.00   0.0  0
 2QF  CONST_43  H12  C2   C3   C4     0.00   0.0  0
 2QF  CONST_44  H3   C7   C6   C5   180.00   0.0  0
 2QF  CONST_45  H1   C4   C5   C6   180.00   0.0  0
 2QF  CONST_46  H13  C9   N8   C7     0.00   0.0  0
 2QF  CONST_47  H16  C19  C14  C15  180.00   0.0  0
 2QF  CONST_48  H7   C15  C16  C17  180.00   0.0  0
 2QF  CONST_49  H9   C26  C25  C24  180.00   0.0  0
 2QF  CONST_50  H10  C28  C23  C24  180.00   0.0  0
 2QF  CONST_51  H8   C24  C25  C26  180.00   0.0  0
 2QF  CONST_52  H11  C1   C2   C3   180.00   0.0  0
 2QF  CONST_53  H15  C18  C19  C14  180.00   0.0  0
 2QF  CONST_54  H14  C16  C15  C14  180.00   0.0  0
 2QF  CONST_55  C13  N12  C10  C5   180.00   0.0  0
 2QF  CONST_56  H4   N12  C10  C5     0.00   0.0  0
 2QF  CONST_57  O11  C10  N12  C13    0.00   0.0  0
 2QF  Var_01    C24  C23  S20  C17   87.20  30.0  2
 2QF  Var_02    C23  S20  C17  C16   86.62  30.0  2
 2QF  Var_03    O11  C10  C5   C4    15.48  30.0  2
 2QF  Var_04    C19  C14  C13  N12  -47.08  30.0  2
 2QF  Var_05    C14  C13  N12  C10  101.51  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
 2QF  plan-1  C13  0.020
 2QF  plan-1  C15  0.020
 2QF  plan-1  C17  0.020
 2QF  plan-1  C14  0.020
 2QF  plan-1  C16  0.020
 2QF  plan-1  C18  0.020
 2QF  plan-1  C19  0.020
 2QF  plan-1  H7   0.020
 2QF  plan-1  H14  0.020
 2QF  plan-1  H15  0.020
 2QF  plan-1  H16  0.020
 2QF  plan-1  S20  0.020
 2QF  plan-2  C24  0.020
 2QF  plan-2  C26  0.020
 2QF  plan-2  C28  0.020
 2QF  plan-2  C23  0.020
 2QF  plan-2  C25  0.020
 2QF  plan-2  C27  0.020
 2QF  plan-2  F29  0.020
 2QF  plan-2  F30  0.020
 2QF  plan-2  H9   0.020
 2QF  plan-2  H10  0.020
 2QF  plan-2  S20  0.020
 2QF  plan-2  H8   0.020
 2QF  plan-3  C4   0.020
 2QF  plan-3  C5   0.020
 2QF  plan-3  C6   0.020
 2QF  plan-3  C7   0.020
 2QF  plan-3  C10  0.020
 2QF  plan-3  C1   0.020
 2QF  plan-3  C2   0.020
 2QF  plan-3  C3   0.020
 2QF  plan-3  N8   0.020
 2QF  plan-3  C9   0.020
 2QF  plan-3  H1   0.020
 2QF  plan-3  H2   0.020
 2QF  plan-3  H3   0.020
 2QF  plan-3  H11  0.020
 2QF  plan-3  H12  0.020
 2QF  plan-3  H13  0.020
 2QF  plan-4  C5   0.020
 2QF  plan-4  C10  0.020
 2QF  plan-4  N12  0.020
 2QF  plan-4  C13  0.020
 2QF  plan-4  O11  0.020
 2QF  plan-4  H4   0.020

