# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 20:06:38 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris(fluoranyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1CCN(CC1)[S](=O)(=O)c2cc(ccc2F)C(=O)Nc3cc(F)c(F)c(F)c3
#
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
 K89  K89  4-fluoranyl-3-(4-oxidanylpiperidin-1-yl)sulfonyl-~{N}-[3,4,5-tris(fluoranyl)phenyl]benzamide  ligand  45  29  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K89
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
 K89  C10  C  CR6   0   0.408  -3.7430   0.2316   0.2519
 K89  C12  C  CR6   0   0.427  -5.9438   1.1002   0.6301
 K89  C15  C  CR16  0  -0.487  -4.2040  -0.4380  -0.8802
 K89  O20  O  OS    0  -0.642   3.0151  -2.7425  -0.4668
 K89  C23  C  CH2   0  -0.319   5.7218  -0.0638  -0.0418
 K89  C24  C  CH2   0  -0.469   5.4915   1.4422  -0.0335
 K89  C25  C  CH1   0   0.071   5.0203   1.9332  -1.3919
 K89  C27  C  CH2   0  -0.334   4.0664  -0.3354  -1.8468
 K89  C01  C  CR16  0  -0.259   0.1676   0.8942   1.7682
 K89  C02  C  CR16  0  -0.387   1.3975   1.0128   2.3926
 K89  C03  C  CR6   0   0.617   2.4368   0.2048   1.9824
 K89  C04  C  CR6   0  -0.384   2.2768  -0.7165   0.9551
 K89  C05  C  CR16  0  -0.244   1.0424  -0.8197   0.3337
 K89  C06  C  CR6   0  -0.033  -0.0247  -0.0273   0.7424
 K89  C07  C  C     0   0.547  -1.3160  -0.1843   0.0075
 K89  O08  O  O     0  -0.447  -1.3383  -0.6037  -1.1342
 K89  N09  N  NH1   0  -0.766  -2.4255   0.1607   0.7093
 K89  C11  C  CR16  0  -0.516  -4.6241   1.0053   1.0084
 K89  C13  C  CR6   0   0.253  -6.4194   0.4540  -0.4960
 K89  C14  C  CR6   0   0.443  -5.5320  -0.3068  -1.2315
 K89  F16  F  F     0  -0.301  -5.9918  -0.9458  -2.3077
 K89  F17  F  F     0  -0.296  -7.6984   0.5544  -0.8552
 K89  F18  F  F     0  -0.298  -6.7883   1.8437   1.3433
 K89  O21  O  OS    0  -0.638   4.4027  -2.1531   1.5368
 K89  N22  N  N     0  -0.565   4.5721  -0.8046  -0.5575
 K89  C26  C  CH2   0  -0.473   3.7785   1.1585  -1.8185
 K89  F29  F  F     0  -0.285   3.6172   0.3292   2.5828
 K89  H1   H  HCR6  0   0.314  -3.5632  -1.0601  -1.4836
 K89  H2   H  HCH2  0   0.258   6.5695  -0.3049  -0.6900
 K89  H3   H  HCH2  0   0.283   5.9825  -0.4235   0.9497
 K89  H4   H  HCH2  0   0.231   4.7472   1.7056   0.7217
 K89  H5   H  HCH2  0   0.257   6.4268   1.9318   0.2469
 K89  H6   H  HCH1  0   0.197   5.8159   1.7286  -2.1262
 K89  H7   H  HCH2  0   0.266   4.8307  -0.5558  -2.5978
 K89  H8   H  HCH2  0   0.281   3.1804  -0.8985  -2.1333
 K89  H9   H  HCR6  0   0.284  -0.6284   1.5515   2.0920
 K89  H10  H  HCR6  0   0.308   1.5511   1.7344   3.1830
 K89  H11  H  HCR6  0   0.300   0.9043  -1.5312  -0.4686
 K89  H12  H  HNH1  0   0.431  -2.3026   0.4133   1.6778
 K89  H13  H  HCR6  0   0.311  -4.2868   1.5385   1.8880
 K89  H14  H  HCH2  0   0.228   2.9578   1.3717  -1.1265
 K89  H15  H  HCH2  0   0.256   3.4529   1.4702  -2.8146
 K89  S19  S  S     0   1.395   3.6267  -1.7364   0.3847
 K89  O28  O  OH1   0  -0.670   4.7831   3.3194  -1.2953
 K89  H16  H  HOH1  0   0.449   4.5081   3.6405  -2.1600

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
 K89  C24  C23  single    1.524  0.020  1.524
 K89  C24  C25  single    1.519  0.020  1.519
 K89  O20  S19  double    1.453  0.020  1.453
 K89  O28  C25  single    1.410  0.020  1.410
 K89  C23  N22  single    1.462  0.020  1.462
 K89  C25  C26  single    1.525  0.020  1.525
 K89  N22  S19  single    1.628  0.020  1.628
 K89  N22  C27  single    1.462  0.020  1.462
 K89  S19  O21  double    1.450  0.020  1.450
 K89  S19  C04  single    1.785  0.020  1.785
 K89  C26  C27  single    1.522  0.020  1.522
 K89  F29  C03  single    1.330  0.020  1.330
 K89  C04  C03  aromatic  1.389  0.020  1.389
 K89  C04  C05  aromatic  1.386  0.020  1.386
 K89  C03  C02  aromatic  1.379  0.020  1.379
 K89  C05  C06  aromatic  1.390  0.020  1.390
 K89  C02  C01  aromatic  1.384  0.020  1.384
 K89  C06  C01  aromatic  1.392  0.020  1.392
 K89  C06  C07  single    1.494  0.020  1.494
 K89  N09  C07  single    1.357  0.020  1.357
 K89  N09  C10  single    1.396  0.020  1.396
 K89  C07  O08  double    1.216  0.020  1.216
 K89  C11  C10  aromatic  1.395  0.020  1.395
 K89  C11  C12  aromatic  1.376  0.020  1.376
 K89  F18  C12  single    1.332  0.020  1.332
 K89  C10  C15  aromatic  1.394  0.020  1.394
 K89  C12  C13  aromatic  1.383  0.020  1.383
 K89  C15  C14  aromatic  1.380  0.020  1.380
 K89  C13  C14  aromatic  1.381  0.020  1.381
 K89  C13  F17  single    1.332  0.020  1.332
 K89  C14  F16  single    1.333  0.020  1.333
 K89  C15  H1   single    0.930  0.020  1.080
 K89  C23  H2   single    0.970  0.020  1.090
 K89  C23  H3   single    0.970  0.020  1.090
 K89  C24  H4   single    0.970  0.020  1.090
 K89  C24  H5   single    0.970  0.020  1.090
 K89  C25  H6   single    0.970  0.020  1.090
 K89  C27  H7   single    0.970  0.020  1.090
 K89  C27  H8   single    0.970  0.020  1.090
 K89  C01  H9   single    0.930  0.020  1.080
 K89  C02  H10  single    0.930  0.020  1.080
 K89  C05  H11  single    0.930  0.020  1.080
 K89  N09  H12  single    0.860  0.020  1.020
 K89  C11  H13  single    0.930  0.020  1.080
 K89  C26  H14  single    0.970  0.020  1.090
 K89  C26  H15  single    0.970  0.020  1.090
 K89  O28  H16  single    0.850  0.020  0.980

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
 K89  C11  C10  N09  116.51  3.000
 K89  C11  C10  C15  119.86  3.000
 K89  N09  C10  C15  123.62  3.000
 K89  F18  C12  C13  118.61  3.000
 K89  C13  C12  C11  121.43  3.000
 K89  F18  C12  C11  119.95  3.000
 K89  H1   C15  C14  118.98  3.000
 K89  H1   C15  C10  122.37  3.000
 K89  C14  C15  C10  118.65  3.000
 K89  H3   C23  H2   106.37  3.000
 K89  H3   C23  N22  110.05  3.000
 K89  H2   C23  N22  106.78  3.000
 K89  H3   C23  C24  111.01  3.000
 K89  H2   C23  C24  109.77  3.000
 K89  N22  C23  C24  112.58  3.000
 K89  H5   C24  H4   107.32  3.000
 K89  H5   C24  C25  110.50  3.000
 K89  H4   C24  C25  109.20  3.000
 K89  H5   C24  C23  108.37  3.000
 K89  H4   C24  C23  110.18  3.000
 K89  C25  C24  C23  111.19  3.000
 K89  H6   C25  O28  110.47  3.000
 K89  H6   C25  C26  107.90  3.000
 K89  O28  C25  C26  112.44  3.000
 K89  H6   C25  C24  108.18  3.000
 K89  C26  C25  C24  109.79  3.000
 K89  O28  C25  C24  107.98  3.000
 K89  H8   C27  H7   106.49  3.000
 K89  H8   C27  C26  111.03  3.000
 K89  H7   C27  C26  110.04  3.000
 K89  H8   C27  N22  110.35  3.000
 K89  H7   C27  N22  107.40  3.000
 K89  C26  C27  N22  111.35  3.000
 K89  H9   C01  C06  121.40  3.000
 K89  H9   C01  C02  117.82  3.000
 K89  C06  C01  C02  120.77  3.000
 K89  H10  C02  C03  120.09  3.000
 K89  H10  C02  C01  120.87  3.000
 K89  C03  C02  C01  119.03  3.000
 K89  F29  C03  C04  119.87  3.000
 K89  C04  C03  C02  121.45  3.000
 K89  F29  C03  C02  118.68  3.000
 K89  S19  C04  C05  119.19  3.000
 K89  C05  C04  C03  118.92  3.000
 K89  S19  C04  C03  121.87  3.000
 K89  H11  C05  C06  119.68  3.000
 K89  H11  C05  C04  119.70  3.000
 K89  C06  C05  C04  120.62  3.000
 K89  C07  C06  C05  117.31  3.000
 K89  C07  C06  C01  123.45  3.000
 K89  C05  C06  C01  119.20  3.000
 K89  N09  C07  O08  123.91  3.000
 K89  O08  C07  C06  120.91  3.000
 K89  N09  C07  C06  115.18  3.000
 K89  H12  N09  C07  117.43  3.000
 K89  H12  N09  C10  114.64  3.000
 K89  C07  N09  C10  127.93  3.000
 K89  H13  C11  C12  119.22  3.000
 K89  H13  C11  C10  121.12  3.000
 K89  C12  C11  C10  119.65  3.000
 K89  F17  C13  C14  120.99  3.000
 K89  F17  C13  C12  120.97  3.000
 K89  C14  C13  C12  118.04  3.000
 K89  F16  C14  C13  118.18  3.000
 K89  F16  C14  C15  119.45  3.000
 K89  C13  C14  C15  122.36  3.000
 K89  S19  N22  C27  119.55  3.000
 K89  C27  N22  C23  114.86  3.000
 K89  S19  N22  C23  122.87  3.000
 K89  H15  C26  H14  107.29  3.000
 K89  H15  C26  C27  108.62  3.000
 K89  H14  C26  C27  110.18  3.000
 K89  H15  C26  C25  110.65  3.000
 K89  H14  C26  C25  109.56  3.000
 K89  C27  C26  C25  110.48  3.000
 K89  N22  S19  O21  108.27  3.000
 K89  O21  S19  C04  108.35  3.000
 K89  N22  S19  C04  107.28  3.000
 K89  C04  S19  O20  105.34  3.000
 K89  O21  S19  O20  119.46  3.000
 K89  N22  S19  O20  107.56  3.000
 K89  H16  O28  C25  108.34  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
 K89  CONST_01  C13  C12  C11  C10    0.00   0.0  0
 K89  CONST_02  C13  C14  C15  C10    0.00   0.0  0
 K89  CONST_03  C15  C10  C11  C12    0.00   0.0  0
 K89  CONST_04  C15  C14  C13  C12    0.00   0.0  0
 K89  CONST_05  C04  C03  C02  C01    0.00   0.0  0
 K89  CONST_06  C04  C05  C06  C01    0.00   0.0  0
 K89  CONST_07  C05  C04  C03  C02    0.00   0.0  0
 K89  CONST_08  C05  C06  C01  C02    0.00   0.0  0
 K89  CONST_09  C06  C05  C04  C03    0.00   0.0  0
 K89  CONST_10  C06  C01  C02  C03    0.00   0.0  0
 K89  CONST_11  C14  C15  C10  C11    0.00   0.0  0
 K89  CONST_12  C14  C13  C12  C11    0.00   0.0  0
 K89  CONST_13  F18  C12  C11  C10  180.00   0.0  0
 K89  CONST_14  F16  C14  C15  C10  180.00   0.0  0
 K89  CONST_15  N09  C10  C11  C12  180.00   0.0  0
 K89  CONST_16  F16  C14  C13  C12  180.00   0.0  0
 K89  CONST_17  F17  C13  C14  C15  180.00   0.0  0
 K89  CONST_18  F29  C03  C02  C01  180.00   0.0  0
 K89  CONST_19  S19  C04  C03  C02  180.00   0.0  0
 K89  CONST_20  C07  C06  C01  C02  180.00   0.0  0
 K89  CONST_21  C07  C06  C05  C04  180.00   0.0  0
 K89  CONST_22  F29  C03  C04  C05  180.00   0.0  0
 K89  CONST_23  S19  C04  C05  C06  180.00   0.0  0
 K89  CONST_24  C14  C15  C10  N09  180.00   0.0  0
 K89  CONST_25  F17  C13  C12  C11  180.00   0.0  0
 K89  CONST_26  F18  C12  C13  C14  180.00   0.0  0
 K89  CONST_27  H13  C11  C10  C15  180.00   0.0  0
 K89  CONST_28  H11  C05  C06  C01  180.00   0.0  0
 K89  CONST_29  H9   C01  C02  C03  180.00   0.0  0
 K89  CONST_30  H10  C02  C03  C04  180.00   0.0  0
 K89  CONST_31  H1   C15  C10  C11  180.00   0.0  0
 K89  CONST_32  C06  C07  N09  C10  180.00   0.0  0
 K89  CONST_36  O08  C07  N09  C10    0.00   0.0  0
 K89  Var_01    C26  C27  N22  C23  -53.01  30.0  1
 K89  Var_02    C27  N22  C23  C24   51.09  30.0  1
 K89  Var_03    N22  C23  C24  C25  -51.63  30.0  1
 K89  Var_04    N22  C27  C26  C25   55.61  30.0  1
 K89  Var_05    C04  S19  N22  C23   92.23  30.0  3
 K89  Var_06    N22  S19  C04  C03  -77.51  30.0  2
 K89  Var_07    N09  C07  C06  C01  -27.32  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 K89  chir_01  C25  C24  O28  C26  positiv

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
 K89  plan-1  C01  0.020
 K89  plan-1  C02  0.020
 K89  plan-1  C03  0.020
 K89  plan-1  C04  0.020
 K89  plan-1  C05  0.020
 K89  plan-1  C06  0.020
 K89  plan-1  C07  0.020
 K89  plan-1  F29  0.020
 K89  plan-1  H9   0.020
 K89  plan-1  H10  0.020
 K89  plan-1  H11  0.020
 K89  plan-1  S19  0.020
 K89  plan-2  C10  0.020
 K89  plan-2  C12  0.020
 K89  plan-2  C15  0.020
 K89  plan-2  N09  0.020
 K89  plan-2  C11  0.020
 K89  plan-2  C13  0.020
 K89  plan-2  C14  0.020
 K89  plan-2  F16  0.020
 K89  plan-2  F17  0.020
 K89  plan-2  F18  0.020
 K89  plan-2  H1   0.020
 K89  plan-2  H13  0.020
 K89  plan-3  C10  0.020
 K89  plan-3  C06  0.020
 K89  plan-3  C07  0.020
 K89  plan-3  O08  0.020
 K89  plan-3  N09  0.020
 K89  plan-3  H12  0.020

