# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:05:17 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3c(F)c(F)c(C)c(F)c3F)ccc12
#
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
 AF0  AF0  N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)methanesulfonamide  ligand  50  30  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AF0
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
 AF0  C1   C  CR6   0  -0.313   2.8055   0.1734   0.4688
 AF0  C2   C  CR6   0   0.440   2.7687  -1.2048   0.3232
 AF0  C3   C  CR6   0   0.441   4.0551   0.7549   0.6158
 AF0  C4   C  CH2   0  -0.692   1.5614   0.9938   0.4378
 AF0  C5   C  CR6   0   0.418   3.9245  -1.9607   0.3376
 AF0  C6   C  CR6   0  -0.306   5.1766  -1.3866   0.4934
 AF0  C7   C  CR6   0   0.418   5.2065  -0.0079   0.6317
 AF0  C8   C  CH2   0  -0.433  -4.6696  -2.6603  -0.3509
 AF0  C9   C  CH2   0  -0.328  -5.4858  -1.3997  -0.6031
 AF0  C10  C  CR6   0   0.278  -1.4206   1.6498  -0.8547
 AF0  C11  C  CR16  0  -0.262  -2.0714   0.8479  -1.7791
 AF0  C12  C  CR16  0  -0.362  -1.9738   1.8117   0.4100
 AF0  C13  C  CR6   0   0.072  -3.1595   1.1891   0.7594
 AF0  C14  C  CR6   0   0.374  -3.8196   0.3809  -0.1747
 AF0  C15  C  CH2   0  -0.496  -3.7632   1.3399   2.1193
 AF0  C16  C  CR16  0  -0.323  -3.2547   0.2140  -1.4386
 AF0  C17  C  CH3   0  -0.702   6.4282  -2.2082   0.4909
 AF0  C18  C  CH2   0  -0.580  -5.2741   1.3673   1.9863
 AF0  C19  C  C     0   0.529  -5.7824   0.1605   1.2421
 AF0  C20  C  CH3   0  -0.667  -5.1871  -3.8268  -1.1806
 AF0  F1   F  F     0  -0.296   3.8188  -3.2835   0.1946
 AF0  F2   F  F     0  -0.288   1.5982  -1.8237   0.1858
 AF0  F3   F  F     0  -0.289   4.1568   2.0740   0.7662
 AF0  F4   F  F     0  -0.296   6.3773   0.6149   0.7822
 AF0  N1   N  NT    0  -0.588  -5.0231  -0.2575   0.1791
 AF0  N2   N  NC1   0  -0.819  -0.2185   2.3161  -1.2123
 AF0  O1   O  OS    0  -0.649   2.2224   2.4115  -1.7000
 AF0  O2   O  O     0  -0.469  -6.8196  -0.3980   1.5524
 AF0  O3   O  OS    0  -0.639   0.9720   0.2563  -2.0249
 AF0  S    S  S     0   1.341   1.2040   1.4721  -1.2683
 AF0  H1   H  HCH2  0   0.335   0.6980   0.4431   0.8118
 AF0  H2   H  HCH2  0   0.341   1.6514   1.9127   1.0162
 AF0  H3   H  HCH2  0   0.230  -3.6150  -2.4853  -0.5799
 AF0  H4   H  HCH2  0   0.232  -4.7212  -2.9057   0.7128
 AF0  H5   H  HCH2  0   0.252  -5.4868  -1.1414  -1.6631
 AF0  H6   H  HCH2  0   0.272  -6.5249  -1.5773  -0.3393
 AF0  H7   H  HCR6  0   0.270  -1.6705   0.7253  -2.7753
 AF0  H8   H  HCR6  0   0.268  -1.4721   2.4346   1.1421
 AF0  H9   H  HCH2  0   0.266  -3.4612   0.5010   2.7551
 AF0  H10  H  HCH2  0   0.272  -3.4040   2.2472   2.6045
 AF0  H11  H  HCR6  0   0.277  -3.7314  -0.3985  -2.1891
 AF0  H12  H  HCH3  0   0.274   6.8197  -2.3041  -0.5229
 AF0  H13  H  HCH3  0   0.265   7.2031  -1.7544   1.1036
 AF0  H14  H  HCH3  0   0.265   6.2471  -3.2102   0.8722
 AF0  H15  H  HCH2  0   0.279  -5.7634   1.3992   2.9581
 AF0  H16  H  HCH2  0   0.281  -5.5849   2.2618   1.4360
 AF0  H17  H  HCH3  0   0.223  -6.2399  -4.0245  -0.9715
 AF0  H18  H  HCH3  0   0.223  -5.0939  -3.6276  -2.2497
 AF0  H19  H  HCH3  0   0.236  -4.6294  -4.7379  -0.9651
 AF0  H20  H  HNC1  0   0.426  -0.0982   3.2454  -0.8225

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
 AF0  O3   S    double    1.451  0.020  1.451
 AF0  C4   C1   single    1.491  0.020  1.491
 AF0  C4   S    single    1.808  0.020  1.808
 AF0  F3   C3   single    1.332  0.020  1.332
 AF0  C1   C3   aromatic  1.386  0.020  1.386
 AF0  C1   C2   aromatic  1.386  0.020  1.386
 AF0  S    O1   double    1.451  0.020  1.451
 AF0  S    N2   single    1.655  0.020  1.655
 AF0  C3   C7   aromatic  1.381  0.020  1.381
 AF0  F2   C2   single    1.331  0.020  1.331
 AF0  C2   C5   aromatic  1.381  0.020  1.381
 AF0  C7   F4   single    1.335  0.020  1.335
 AF0  C7   C6   aromatic  1.386  0.020  1.386
 AF0  C5   C6   aromatic  1.386  0.020  1.386
 AF0  C5   F1   single    1.335  0.020  1.335
 AF0  N2   C10  single    1.420  0.020  1.420
 AF0  C6   C17  single    1.497  0.020  1.497
 AF0  C10  C12  aromatic  1.390  0.020  1.390
 AF0  C10  C11  aromatic  1.386  0.020  1.386
 AF0  C12  C13  aromatic  1.384  0.020  1.384
 AF0  C11  C16  aromatic  1.385  0.020  1.385
 AF0  C13  C15  single    1.495  0.020  1.495
 AF0  C13  C14  aromatic  1.401  0.020  1.401
 AF0  C15  C18  single    1.517  0.020  1.517
 AF0  C16  C14  aromatic  1.394  0.020  1.394
 AF0  C14  N1   single    1.408  0.020  1.408
 AF0  C18  C19  single    1.506  0.020  1.506
 AF0  C19  N1   single    1.372  0.020  1.372
 AF0  C19  O2   double    1.218  0.020  1.218
 AF0  N1   C9   single    1.460  0.020  1.460
 AF0  C8   C9   single    1.523  0.020  1.523
 AF0  C8   C20  single    1.522  0.020  1.522
 AF0  C4   H1   single    0.970  0.020  1.090
 AF0  C4   H2   single    0.970  0.020  1.090
 AF0  C8   H3   single    0.970  0.020  1.090
 AF0  C8   H4   single    0.970  0.020  1.090
 AF0  C9   H5   single    0.970  0.020  1.090
 AF0  C9   H6   single    0.970  0.020  1.090
 AF0  C11  H7   single    0.930  0.020  1.080
 AF0  C12  H8   single    0.930  0.020  1.080
 AF0  C15  H9   single    0.970  0.020  1.090
 AF0  C15  H10  single    0.970  0.020  1.090
 AF0  C16  H11  single    0.930  0.020  1.080
 AF0  C17  H12  single    0.970  0.020  1.090
 AF0  C17  H13  single    0.970  0.020  1.090
 AF0  C17  H14  single    0.970  0.020  1.090
 AF0  C18  H15  single    0.970  0.020  1.090
 AF0  C18  H16  single    0.970  0.020  1.090
 AF0  C20  H17  single    0.970  0.020  1.090
 AF0  C20  H18  single    0.970  0.020  1.090
 AF0  C20  H19  single    0.970  0.020  1.090
 AF0  N2   H20  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
 AF0  C4   C1   C3   121.59  3.000
 AF0  C3   C1   C2   116.88  3.000
 AF0  C4   C1   C2   121.52  3.000
 AF0  F2   C2   C5   118.85  3.000
 AF0  C5   C2   C1   121.39  3.000
 AF0  F2   C2   C1   119.76  3.000
 AF0  F3   C3   C7   118.83  3.000
 AF0  C7   C3   C1   121.40  3.000
 AF0  F3   C3   C1   119.76  3.000
 AF0  H2   C4   H1   108.02  3.000
 AF0  H2   C4   S    107.11  3.000
 AF0  H1   C4   S    107.51  3.000
 AF0  H2   C4   C1   112.59  3.000
 AF0  H1   C4   C1   112.08  3.000
 AF0  S    C4   C1   109.28  3.000
 AF0  F1   C5   C6   119.60  3.000
 AF0  F1   C5   C2   118.37  3.000
 AF0  C6   C5   C2   122.03  3.000
 AF0  C17  C6   C7   121.87  3.000
 AF0  C17  C6   C5   121.85  3.000
 AF0  C7   C6   C5   116.27  3.000
 AF0  F4   C7   C6   119.63  3.000
 AF0  C6   C7   C3   122.02  3.000
 AF0  F4   C7   C3   118.35  3.000
 AF0  H4   C8   H3   106.58  3.000
 AF0  H4   C8   C20  110.02  3.000
 AF0  H3   C8   C20  109.67  3.000
 AF0  H4   C8   C9   108.77  3.000
 AF0  H3   C8   C9   110.48  3.000
 AF0  C20  C8   C9   111.21  3.000
 AF0  H6   C9   H5   105.88  3.000
 AF0  H6   C9   N1   107.51  3.000
 AF0  H5   C9   N1   109.61  3.000
 AF0  H6   C9   C8   109.70  3.000
 AF0  H5   C9   C8   110.94  3.000
 AF0  N1   C9   C8   112.90  3.000
 AF0  N2   C10  C12  120.75  3.000
 AF0  C12  C10  C11  119.17  3.000
 AF0  N2   C10  C11  120.06  3.000
 AF0  H7   C11  C16  119.44  3.000
 AF0  H7   C11  C10  120.41  3.000
 AF0  C16  C11  C10  120.13  3.000
 AF0  H8   C12  C13  118.97  3.000
 AF0  H8   C12  C10  119.81  3.000
 AF0  C13  C12  C10  121.22  3.000
 AF0  C15  C13  C14  118.32  3.000
 AF0  C14  C13  C12  119.67  3.000
 AF0  C15  C13  C12  122.01  3.000
 AF0  N1   C14  C16  121.33  3.000
 AF0  N1   C14  C13  119.81  3.000
 AF0  C16  C14  C13  118.86  3.000
 AF0  H10  C15  H9   106.76  3.000
 AF0  H10  C15  C18  110.62  3.000
 AF0  H9   C15  C18  109.84  3.000
 AF0  H10  C15  C13  110.84  3.000
 AF0  H9   C15  C13  109.84  3.000
 AF0  C18  C15  C13  108.92  3.000
 AF0  H11  C16  C14  121.27  3.000
 AF0  H11  C16  C11  117.78  3.000
 AF0  C14  C16  C11  120.94  3.000
 AF0  H14  C17  H13  107.80  3.000
 AF0  H14  C17  H12  107.74  3.000
 AF0  H13  C17  H12  107.73  3.000
 AF0  H14  C17  C6   111.47  3.000
 AF0  H13  C17  C6   111.46  3.000
 AF0  H12  C17  C6   110.48  3.000
 AF0  H16  C18  H15  107.28  3.000
 AF0  H16  C18  C19  108.08  3.000
 AF0  H15  C18  C19  108.24  3.000
 AF0  H16  C18  C15  109.97  3.000
 AF0  H15  C18  C15  111.72  3.000
 AF0  C19  C18  C15  111.41  3.000
 AF0  O2   C19  N1   121.94  3.000
 AF0  O2   C19  C18  121.92  3.000
 AF0  N1   C19  C18  116.12  3.000
 AF0  H19  C20  H18  107.61  3.000
 AF0  H19  C20  H17  107.71  3.000
 AF0  H18  C20  H17  107.65  3.000
 AF0  H19  C20  C8   111.03  3.000
 AF0  H18  C20  C8   111.41  3.000
 AF0  H17  C20  C8   111.25  3.000
 AF0  C19  N1   C14  122.00  3.000
 AF0  C19  N1   C9   118.58  3.000
 AF0  C14  N1   C9   119.42  3.000
 AF0  H20  N2   S    112.21  3.000
 AF0  H20  N2   C10  115.67  3.000
 AF0  S    N2   C10  119.79  3.000
 AF0  O3   S    O1   119.97  3.000
 AF0  O1   S    N2   106.45  3.000
 AF0  O3   S    N2   107.91  3.000
 AF0  N2   S    C4   105.84  3.000
 AF0  O1   S    C4   108.26  3.000
 AF0  O3   S    C4   107.59  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
 AF0  CONST_01  C6   C7   C3   C1     0.00   0.0  0
 AF0  CONST_02  C6   C5   C2   C1     0.00   0.0  0
 AF0  CONST_03  C7   C3   C1   C2     0.00   0.0  0
 AF0  CONST_04  C7   C6   C5   C2     0.00   0.0  0
 AF0  CONST_05  C5   C2   C1   C3     0.00   0.0  0
 AF0  CONST_06  C5   C6   C7   C3     0.00   0.0  0
 AF0  CONST_07  C14  C13  C12  C10    0.00   0.0  0
 AF0  CONST_08  C14  C16  C11  C10    0.00   0.0  0
 AF0  CONST_09  C13  C12  C10  C11    0.00   0.0  0
 AF0  CONST_10  C13  C14  C16  C11    0.00   0.0  0
 AF0  CONST_11  C16  C11  C10  C12    0.00   0.0  0
 AF0  CONST_12  C16  C14  C13  C12    0.00   0.0  0
 AF0  CONST_13  C18  C19  N1   C14    0.00   0.0  0
 AF0  CONST_14  F4   C7   C3   C1   180.00   0.0  0
 AF0  CONST_15  F1   C5   C2   C1   180.00   0.0  0
 AF0  CONST_16  F3   C3   C1   C2   180.00   0.0  0
 AF0  CONST_17  C17  C6   C5   C2   180.00   0.0  0
 AF0  CONST_18  F2   C2   C1   C3   180.00   0.0  0
 AF0  CONST_19  C17  C6   C7   C3   180.00   0.0  0
 AF0  CONST_20  C7   C3   C1   C4   180.00   0.0  0
 AF0  CONST_21  C5   C2   C1   C4   180.00   0.0  0
 AF0  CONST_22  F4   C7   C6   C5   180.00   0.0  0
 AF0  CONST_23  F3   C3   C7   C6   180.00   0.0  0
 AF0  CONST_24  F2   C2   C5   C6   180.00   0.0  0
 AF0  CONST_25  F1   C5   C6   C7   180.00   0.0  0
 AF0  CONST_26  N2   C10  C12  C13  180.00   0.0  0
 AF0  CONST_27  N2   C10  C11  C16  180.00   0.0  0
 AF0  CONST_28  C18  C19  N1   C9   180.00   0.0  0
 AF0  CONST_29  O2   C19  N1   C14  180.00   0.0  0
 AF0  CONST_30  H11  C16  C11  C10  180.00   0.0  0
 AF0  CONST_31  H8   C12  C10  C11  180.00   0.0  0
 AF0  CONST_32  H7   C11  C10  C12  180.00   0.0  0
 AF0  CONST_35  O2   C19  N1   C9     0.00   0.0  0
 AF0  Var_01    C18  C15  C13  C12  144.27  30.0  1
 AF0  Var_02    C19  C18  C15  C13   54.44  30.0  1
 AF0  Var_03    C19  N1   C14  C13   19.11  30.0  1
 AF0  Var_04    N1   C19  C18  C15  -39.00  30.0  1
 AF0  Var_05    S    C4   C1   C2   -89.01  30.0  2
 AF0  Var_06    C14  N1   C9   C8    73.16  30.0  1
 AF0  Var_07    H12  C17  C6   C5    89.91  30.0  2
 AF0  Var_08    O3   S    C4   C1    62.41  30.0  3
 AF0  Var_09    C10  N2   S    C4   -66.71  30.0  3
 AF0  Var_10    N1   C9   C8   C20  179.79  30.0  3
 AF0  Var_11    H17  C20  C8   C9   -57.53  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
 AF0  plan-1  C1   0.020
 AF0  plan-1  C2   0.020
 AF0  plan-1  C3   0.020
 AF0  plan-1  C4   0.020
 AF0  plan-1  C5   0.020
 AF0  plan-1  C6   0.020
 AF0  plan-1  C7   0.020
 AF0  plan-1  C17  0.020
 AF0  plan-1  F1   0.020
 AF0  plan-1  F2   0.020
 AF0  plan-1  F3   0.020
 AF0  plan-1  F4   0.020
 AF0  plan-2  C10  0.020
 AF0  plan-2  C11  0.020
 AF0  plan-2  C12  0.020
 AF0  plan-2  C13  0.020
 AF0  plan-2  C14  0.020
 AF0  plan-2  C15  0.020
 AF0  plan-2  C16  0.020
 AF0  plan-2  N1   0.020
 AF0  plan-2  N2   0.020
 AF0  plan-2  H7   0.020
 AF0  plan-2  H8   0.020
 AF0  plan-2  H11  0.020
 AF0  plan-3  C10  0.020
 AF0  plan-3  N2   0.020
 AF0  plan-3  S    0.020
 AF0  plan-3  H20  0.020
 AF0  plan-4  C9   0.020
 AF0  plan-4  C14  0.020
 AF0  plan-4  C18  0.020
 AF0  plan-4  C19  0.020
 AF0  plan-4  N1   0.020
 AF0  plan-4  O2   0.020

