# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 02:09:24 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(Cl)cc4
#
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
 032  032  N-(3-{[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide  ligand  51  33  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_032
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
 032  C10   C   CR6   0  -0.054  -7.4427   0.2507  -1.1953
 032  C15   C   CR15  0   0.043   0.7512  -1.4926   1.1849
 032  C17   C   C     0   0.345   0.4037   0.9862   0.9729
 032  C20   C   CR6   0   0.597   2.8462   1.3324   0.4677
 032  C21   C   CR6   0   0.102   4.1623   1.6004   0.8219
 032  C22   C   CR16  0  -0.239   4.4516   1.7650   2.1721
 032  C24   C   CR6   0   0.585   2.1732   1.3769   2.7268
 032  C01   C   CR6   0  -0.007  -3.6061  -1.2059  -0.0548
 032  C02   C   CR16  0  -0.113  -3.3798  -2.5896   0.0569
 032  N03   N   N     0  -0.409  -2.2259  -3.1357   0.4029
 032  C04   C   CR16  0  -0.291  -2.5532  -0.3338   0.2028
 032  N14   N   NR15  0  -0.656   0.0256  -2.6115   1.0230
 032  C16   C   CR5   0  -0.198  -0.0276  -0.3827   0.9141
 032  C05   C   CR56  0   0.068  -1.3283  -0.8803   0.5621
 032  C06   C   CR56  0   0.474  -1.2514  -2.2818   0.6441
 032  C07   C   CR6   0   0.098  -4.9352  -0.7036  -0.4470
 032  C18   C   CR6   0  -0.504   1.8306   1.2204   1.3960
 032  C23   C   CR16  0  -0.431   3.4641   1.6434   3.1355
 032  F26   F   F     0  -0.286   2.5442   1.1640  -0.8230
 032  N27   N   NC1   0  -0.808   5.1751   1.7141  -0.1524
 032  S28   S   S     0   1.336   6.2317   0.4472  -0.3892
 032  O29   O   OS    0  -0.660   7.2123   0.9280  -1.3474
 032  O30   O   OS    0  -0.654   6.6614   0.0082   0.9278
 032  C31   C   CH2   0  -0.599   5.2878  -0.8720  -1.1435
 032  C32   C   CH2   0  -0.438   6.1415  -2.1147  -1.3643
 032  C33   C   CH3   0  -0.662   5.3371  -3.1985  -2.0683
 032  C08   C   CR16  0  -0.316  -6.1012  -1.3244   0.0025
 032  C09   C   CR16  0  -0.194  -7.3522  -0.8577  -0.3682
 032  C11   C   CR16  0  -0.194  -6.3026   0.8917  -1.6542
 032  C12   C   CR16  0  -0.317  -5.0592   0.4090  -1.2797
 032  CL13  CL  CL    0  -0.126  -9.0025   0.8429  -1.6621
 032  H15   H   HCR5  0   0.312   1.7860  -1.5480   1.4850
 032  H22   H   HCR6  0   0.296   5.4641   1.9973   2.4688
 032  H02   H   HCR6  0   0.266  -4.1832  -3.2831  -0.1653
 032  H04   H   HCR6  0   0.267  -2.6921   0.7372   0.1428
 032  H23   H   HCR6  0   0.298   3.6935   1.7668   4.1848
 032  HN27  H   HNC1  0   0.428   4.9293   2.1935  -1.0124
 032  H31   H   HCH2  0   0.284   4.4462  -1.0879  -0.4821
 032  H31A  H   HCH2  0   0.300   4.8986  -0.4789  -2.0843
 032  H32   H   HCH2  0   0.249   7.0164  -1.8588  -1.9644
 032  H32A  H   HCH2  0   0.250   6.5060  -2.4856  -0.4054
 032  H33   H   HCH3  0   0.229   4.4559  -3.4798  -1.4902
 032  H33A  H   HCH3  0   0.230   5.0001  -2.8657  -3.0506
 032  H33B  H   HCH3  0   0.243   5.9425  -4.0934  -2.2080
 032  H08   H   HCR6  0   0.266  -6.0427  -2.1749   0.6695
 032  H09   H   HCR6  0   0.283  -8.2444  -1.3509  -0.0072
 032  H11   H   HCR6  0   0.283  -6.3779   1.7517  -2.3055
 032  H12   H   HCR6  0   0.267  -4.1748   0.9024  -1.6626
 032  O19   O   O     0  -0.381  -0.3091   1.9333   0.7058
 032  H18   H   HNR5  0   0.430   0.3670  -3.5507   1.1622
 032  F25   F   F     0  -0.292   1.2016   1.2620   3.6370

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
 032  C10  C09   aromatic  1.386  0.020  1.386
 032  C10  C11   aromatic  1.386  0.020  1.386
 032  C10  CL13  single    1.733  0.020  1.733
 032  C15  N14   aromatic  1.343  0.020  1.343
 032  C15  C16   aromatic  1.383  0.020  1.383
 032  C15  H15   single    0.930  0.020  1.080
 032  C17  C16   single    1.436  0.020  1.436
 032  C17  C18   single    1.507  0.020  1.507
 032  C17  O19   double    1.215  0.020  1.215
 032  C20  C21   aromatic  1.389  0.020  1.389
 032  C20  C18   aromatic  1.381  0.020  1.381
 032  C20  F26   single    1.336  0.020  1.336
 032  C21  C22   aromatic  1.391  0.020  1.391
 032  C21  N27   single    1.410  0.020  1.410
 032  C22  C23   aromatic  1.385  0.020  1.385
 032  C22  H22   single    0.930  0.020  1.080
 032  C24  C18   aromatic  1.383  0.020  1.383
 032  C24  C23   aromatic  1.380  0.020  1.380
 032  C24  F25   single    1.336  0.020  1.336
 032  C01  C02   aromatic  1.407  0.020  1.407
 032  C01  C04   aromatic  1.391  0.020  1.391
 032  C01  C07   single    1.474  0.020  1.474
 032  C02  N03   aromatic  1.323  0.020  1.323
 032  C02  H02   single    0.930  0.020  1.080
 032  N03  C06   aromatic  1.318  0.020  1.318
 032  C04  C05   aromatic  1.388  0.020  1.388
 032  C04  H04   single    0.930  0.020  1.080
 032  N14  C06   aromatic  1.372  0.020  1.372
 032  N14  H18   single    0.860  0.020  1.020
 032  C16  C05   aromatic  1.436  0.020  1.436
 032  C05  C06   aromatic  1.406  0.020  1.406
 032  C07  C08   aromatic  1.395  0.020  1.395
 032  C07  C12   aromatic  1.395  0.020  1.395
 032  C23  H23   single    0.930  0.020  1.080
 032  N27  S28   single    1.667  0.020  1.667
 032  N27  HN27  single    0.890  0.020  1.040
 032  S28  O29   double    1.453  0.020  1.453
 032  S28  O30   double    1.453  0.020  1.453
 032  S28  C31   single    1.789  0.020  1.789
 032  C31  C32   single    1.524  0.020  1.524
 032  C31  H31   single    0.970  0.020  1.090
 032  C31  H31A  single    0.970  0.020  1.090
 032  C32  C33   single    1.522  0.020  1.522
 032  C32  H32   single    0.970  0.020  1.090
 032  C32  H32A  single    0.970  0.020  1.090
 032  C33  H33   single    0.970  0.020  1.090
 032  C33  H33A  single    0.970  0.020  1.090
 032  C33  H33B  single    0.970  0.020  1.090
 032  C08  C09   aromatic  1.386  0.020  1.386
 032  C08  H08   single    0.930  0.020  1.080
 032  C09  H09   single    0.930  0.020  1.080
 032  C11  C12   aromatic  1.385  0.020  1.385
 032  C11  H11   single    0.930  0.020  1.080
 032  C12  H12   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
 032  CL13  C10  C11   119.55  3.000
 032  CL13  C10  C09   119.54  3.000
 032  C11   C10  C09   120.91  3.000
 032  H15   C15  C16   129.50  3.000
 032  H15   C15  N14   120.58  3.000
 032  C16   C15  N14   109.92  3.000
 032  O19   C17  C18   119.74  3.000
 032  O19   C17  C16   123.90  3.000
 032  C18   C17  C16   116.36  3.000
 032  F26   C20  C18   118.23  3.000
 032  F26   C20  C21   119.00  3.000
 032  C18   C20  C21   122.77  3.000
 032  N27   C21  C22   120.80  3.000
 032  N27   C21  C20   121.32  3.000
 032  C22   C21  C20   117.88  3.000
 032  H22   C22  C23   119.74  3.000
 032  H22   C22  C21   119.15  3.000
 032  C23   C22  C21   121.11  3.000
 032  F25   C24  C23   119.67  3.000
 032  F25   C24  C18   117.74  3.000
 032  C23   C24  C18   122.58  3.000
 032  C07   C01  C04   121.20  3.000
 032  C07   C01  C02   120.10  3.000
 032  C04   C01  C02   118.70  3.000
 032  H02   C02  N03   115.85  3.000
 032  H02   C02  C01   119.58  3.000
 032  N03   C02  C01   124.56  3.000
 032  C06   N03  C02   115.18  3.000
 032  H04   C04  C05   121.16  3.000
 032  H04   C04  C01   120.88  3.000
 032  C05   C04  C01   117.96  3.000
 032  H18   N14  C06   125.22  3.000
 032  H18   N14  C15   125.16  3.000
 032  C06   N14  C15   109.62  3.000
 032  C05   C16  C17   127.73  3.000
 032  C05   C16  C15   106.26  3.000
 032  C17   C16  C15   126.01  3.000
 032  C06   C05  C16   106.35  3.000
 032  C06   C05  C04   117.11  3.000
 032  C16   C05  C04   136.54  3.000
 032  C05   C06  N14   107.85  3.000
 032  C05   C06  N03   126.49  3.000
 032  N14   C06  N03   125.66  3.000
 032  C12   C07  C08   118.22  3.000
 032  C12   C07  C01   120.71  3.000
 032  C08   C07  C01   121.07  3.000
 032  C24   C18  C20   117.10  3.000
 032  C24   C18  C17   121.49  3.000
 032  C20   C18  C17   121.37  3.000
 032  H23   C23  C24   120.53  3.000
 032  H23   C23  C22   120.92  3.000
 032  C24   C23  C22   118.55  3.000
 032  HN27  N27  S28   113.09  3.000
 032  HN27  N27  C21   116.73  3.000
 032  S28   N27  C21   119.49  3.000
 032  C31   S28  O30   108.39  3.000
 032  C31   S28  O29   108.79  3.000
 032  O30   S28  O29   119.87  3.000
 032  C31   S28  N27   106.62  3.000
 032  O30   S28  N27   106.76  3.000
 032  O29   S28  N27   105.66  3.000
 032  H31A  C31  H31   108.57  3.000
 032  H31A  C31  C32   111.63  3.000
 032  H31   C31  C32   111.00  3.000
 032  H31A  C31  S28   106.63  3.000
 032  H31   C31  S28   107.28  3.000
 032  C32   C31  S28   111.52  3.000
 032  H32A  C32  H32   107.17  3.000
 032  H32A  C32  C33   109.93  3.000
 032  H32   C32  C33   109.66  3.000
 032  H32A  C32  C31   109.70  3.000
 032  H32   C32  C31   109.73  3.000
 032  C33   C32  C31   110.58  3.000
 032  H33B  C33  H33A  107.87  3.000
 032  H33B  C33  H33   107.76  3.000
 032  H33A  C33  H33   107.85  3.000
 032  H33B  C33  C32   110.52  3.000
 032  H33A  C33  C32   111.25  3.000
 032  H33   C33  C32   111.43  3.000
 032  H08   C08  C09   118.57  3.000
 032  H08   C08  C07   120.20  3.000
 032  C09   C08  C07   121.22  3.000
 032  H09   C09  C08   120.12  3.000
 032  H09   C09  C10   120.67  3.000
 032  C08   C09  C10   119.21  3.000
 032  H11   C11  C12   120.15  3.000
 032  H11   C11  C10   120.66  3.000
 032  C12   C11  C10   119.18  3.000
 032  H12   C12  C11   118.61  3.000
 032  H12   C12  C07   120.13  3.000
 032  C11   C12  C07   121.26  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
 032  CONST_01  C07   C08  C09  C10     0.00   0.0  0
 032  CONST_02  C07   C12  C11  C10     0.00   0.0  0
 032  CONST_03  N03   C06  N14  C15   180.00   0.0  0
 032  CONST_04  C05   C06  N14  C15     0.00   0.0  0
 032  CONST_05  C04   C05  C16  C15   180.00   0.0  0
 032  CONST_06  C06   C05  C16  C15     0.00   0.0  0
 032  CONST_07  C23   C22  C21  C20     0.00   0.0  0
 032  CONST_08  C23   C24  C18  C20     0.00   0.0  0
 032  CONST_09  C24   C18  C20  C21     0.00   0.0  0
 032  CONST_10  C24   C23  C22  C21     0.00   0.0  0
 032  CONST_11  C18   C20  C21  C22     0.00   0.0  0
 032  CONST_12  C18   C24  C23  C22     0.00   0.0  0
 032  CONST_13  C06   N03  C02  C01     0.00   0.0  0
 032  CONST_14  C16   C05  C04  C01   180.00   0.0  0
 032  CONST_15  C06   C05  C04  C01     0.00   0.0  0
 032  CONST_16  C09   C08  C07  C01   180.00   0.0  0
 032  CONST_17  C11   C12  C07  C01   180.00   0.0  0
 032  CONST_18  C05   C04  C01  C02     0.00   0.0  0
 032  CONST_21  N14   C06  N03  C02   180.00   0.0  0
 032  CONST_22  C05   C06  N03  C02     0.00   0.0  0
 032  CONST_23  C04   C01  C02  N03     0.00   0.0  0
 032  CONST_24  C07   C01  C02  N03   180.00   0.0  0
 032  CONST_25  C04   C05  C06  N03     0.00   0.0  0
 032  CONST_26  C16   C05  C06  N03   180.00   0.0  0
 032  CONST_29  N14   C06  C05  C04   180.00   0.0  0
 032  CONST_30  C05   C16  C15  N14     0.00   0.0  0
 032  CONST_31  C16   C05  C06  N14     0.00   0.0  0
 032  CONST_32  C06   N14  C15  C16     0.00   0.0  0
 032  CONST_33  C07   C01  C04  C05   180.00   0.0  0
 032  CONST_34  C11   C12  C07  C08     0.00   0.0  0
 032  CONST_35  C11   C10  C09  C08     0.00   0.0  0
 032  CONST_36  C12   C11  C10  C09     0.00   0.0  0
 032  CONST_37  C12   C07  C08  C09     0.00   0.0  0
 032  CONST_38  N14   C15  C16  C17   180.00   0.0  0
 032  CONST_39  C04   C05  C16  C17     0.00   0.0  0
 032  CONST_40  C06   C05  C16  C17   180.00   0.0  0
 032  CONST_41  C21   C20  C18  C17   180.00   0.0  0
 032  CONST_42  C23   C24  C18  C17   180.00   0.0  0
 032  CONST_43  F25   C24  C18  C20   180.00   0.0  0
 032  CONST_44  F26   C20  C21  C22   180.00   0.0  0
 032  CONST_45  F25   C24  C23  C22   180.00   0.0  0
 032  CONST_46  F26   C20  C18  C24   180.00   0.0  0
 032  CONST_47  N27   C21  C20  C18   180.00   0.0  0
 032  CONST_48  N27   C21  C22  C23   180.00   0.0  0
 032  CONST_49  CL13  C10  C09  C08   180.00   0.0  0
 032  CONST_50  CL13  C10  C11  C12   180.00   0.0  0
 032  CONST_51  H08   C08  C09  C10   180.00   0.0  0
 032  CONST_52  H12   C12  C11  C10   180.00   0.0  0
 032  CONST_53  H22   C22  C21  C20   180.00   0.0  0
 032  CONST_54  H23   C23  C22  C21   180.00   0.0  0
 032  CONST_55  H04   C04  C01  C02   180.00   0.0  0
 032  CONST_56  H18   N14  C06  N03     0.00   0.0  0
 032  CONST_57  H02   C02  C01  C04   180.00   0.0  0
 032  CONST_58  H15   C15  C16  C05   180.00   0.0  0
 032  CONST_59  H09   C09  C08  C07   180.00   0.0  0
 032  CONST_60  H11   C11  C12  C07   180.00   0.0  0
 032  Var_01    C18   C17  C16  C15    -1.27  30.0  2
 032  Var_02    C16   C17  C18  C20    92.97  30.0  2
 032  Var_03    O29   S28  N27  C21  -174.55  30.0  3
 032  Var_04    C32   C31  S28  N27  -177.92  30.0  3
 032  Var_05    C33   C32  C31  S28  -177.23  30.0  3
 032  Var_06    H33   C33  C32  C31   -59.10  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
 032  plan-1  C10   0.020
 032  plan-1  C01   0.020
 032  plan-1  C07   0.020
 032  plan-1  C08   0.020
 032  plan-1  C09   0.020
 032  plan-1  C11   0.020
 032  plan-1  C12   0.020
 032  plan-1  CL13  0.020
 032  plan-1  H08   0.020
 032  plan-1  H09   0.020
 032  plan-1  H11   0.020
 032  plan-1  H12   0.020
 032  plan-2  C17   0.020
 032  plan-2  C20   0.020
 032  plan-2  C21   0.020
 032  plan-2  C22   0.020
 032  plan-2  C24   0.020
 032  plan-2  C18   0.020
 032  plan-2  C23   0.020
 032  plan-2  F26   0.020
 032  plan-2  N27   0.020
 032  plan-2  H22   0.020
 032  plan-2  H23   0.020
 032  plan-2  F25   0.020
 032  plan-3  C15   0.020
 032  plan-3  C17   0.020
 032  plan-3  C01   0.020
 032  plan-3  C02   0.020
 032  plan-3  N03   0.020
 032  plan-3  C04   0.020
 032  plan-3  N14   0.020
 032  plan-3  C16   0.020
 032  plan-3  C05   0.020
 032  plan-3  C06   0.020
 032  plan-3  C07   0.020
 032  plan-3  H15   0.020
 032  plan-3  H02   0.020
 032  plan-3  H04   0.020
 032  plan-3  H18   0.020
 032  plan-4  C21   0.020
 032  plan-4  N27   0.020
 032  plan-4  S28   0.020
 032  plan-4  HN27  0.020
 032  plan-5  C17   0.020
 032  plan-5  C16   0.020
 032  plan-5  C18   0.020
 032  plan-5  O19   0.020

