# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 16:35:36 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: 2-{3-[(methylsulfamoyl)amino]-2-oxo-6-phenylpyridin-1(2H)-yl}-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[S](=O)(=O)NC1=CC=C(N(CC(=O)N[C@@H](C(C)C)C(=O)C(F)(F)F)C1=O)c2ccccc2
#
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
 TFK  TFK  2-{3-[(methylsulfamoyl)amino]-2-oxo-6-phenylpyridin-1(2H)-yl}-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]acetamide  ligand  56  33  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TFK
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
 TFK  C1    C  CT    0   0.979  -0.1834  -1.7850  -4.2487
 TFK  C2    C  C     0   0.212  -0.4571  -0.3166  -3.8749
 TFK  C3    C  CH1   0  -0.211  -1.6088  -0.0325  -2.9156
 TFK  C4    C  CH1   0  -0.243  -2.7481   0.7820  -3.5644
 TFK  C5    C  CH3   0  -0.674  -2.3659   2.1984  -3.9816
 TFK  C6    C  CH3   0  -0.670  -3.3742   0.0294  -4.7337
 TFK  C8    C  CH2   0  -0.480  -0.1532   0.9245   0.4407
 TFK  C9    C  CR6   0   0.562  -0.2980  -0.1706   2.5838
 TFK  C10   C  CR6   0   0.059   0.3682  -0.9150   3.6285
 TFK  C11   C  CR16  0  -0.118   1.6576  -1.3212   3.4856
 TFK  C12   C  CR16  0  -0.410   2.3849  -0.9742   2.3300
 TFK  C13   C  CR6   0   0.379   1.7872  -0.2498   1.3483
 TFK  C14   C  CR6   0  -0.033   2.5142   0.1049   0.1064
 TFK  C15   C  CR16  0  -0.259   3.3490   1.2183   0.0785
 TFK  C16   C  CR16  0  -0.241   4.0352   1.5431  -1.0837
 TFK  C17   C  CR16  0  -0.250   3.8935   0.7577  -2.2199
 TFK  C18   C  CR16  0  -0.236   3.0678  -0.3580  -2.1916
 TFK  C19   C  CR16  0  -0.269   2.3807  -0.6864  -1.0319
 TFK  C20   C  CH3   0  -0.537  -1.4535   1.7480   5.7979
 TFK  N1    N  NH1   0  -0.639  -1.0601   0.6367  -1.7603
 TFK  N2    N  NR6   0  -0.543   0.4878   0.1584   1.4892
 TFK  N4    N  NC1   0  -0.717  -0.1547   1.1493   6.0765
 TFK  O1    O  O     0  -0.319   0.2784   0.5292  -4.2964
 TFK  O3    O  OC    0  -0.497  -1.4787   0.1605   2.6408
 TFK  O4    O  OS    0  -0.651   1.3631  -0.7519   6.4850
 TFK  O5    O  OS    0  -0.660  -1.0725  -0.9156   7.1258
 TFK  F1    F  F     0  -0.289   0.7961  -1.8859  -5.1341
 TFK  F2    F  F     0  -0.300   0.1721  -2.4608  -3.1518
 TFK  F3    F  F     0  -0.293  -1.2699  -2.3685  -4.7537
 TFK  S1    S  S     0   1.485  -0.0328  -0.4773   6.2184
 TFK  H3    H  HCH1  0   0.306  -2.0424  -0.9716  -2.5696
 TFK  H4    H  HCH1  0   0.264  -3.5004   0.8585  -2.7735
 TFK  H51   H  HCH3  0   0.246  -3.2631   2.7251  -4.3086
 TFK  H52   H  HCH3  0   0.233  -1.9427   2.7865  -3.1665
 TFK  H53   H  HCH3  0   0.234  -1.6624   2.2140  -4.8133
 TFK  H61   H  HCH3  0   0.226  -2.6952  -0.0482  -5.5854
 TFK  H62   H  HCH3  0   0.240  -3.6895  -0.9754  -4.4523
 TFK  H63   H  HCH3  0   0.248  -4.2585   0.5647  -5.0788
 TFK  H81   H  HCH2  0   0.332  -0.9412   1.5342   0.8809
 TFK  H82   H  HCH2  0   0.313   0.5635   1.6077  -0.0119
 TFK  H11   H  HCR6  0   0.290   2.1300  -1.9194   4.2520
 TFK  H12   H  HCR6  0   0.283   3.4073  -1.2960   2.2051
 TFK  H15   H  HCR6  0   0.264   3.4580   1.8323   0.9635
 TFK  H16   H  HCR6  0   0.265   4.6825   2.4099  -1.0993
 TFK  H17   H  HCR6  0   0.264   4.4299   1.0120  -3.1247
 TFK  H18   H  HCR6  0   0.257   2.9646  -0.9781  -3.0721
 TFK  H19   H  HCR6  0   0.265   1.7450  -1.5618  -1.0080
 TFK  H201  H  HCH3  0   0.268  -1.3162   2.8260   5.7870
 TFK  H202  H  HCH3  0   0.243  -1.8746   1.4431   4.8385
 TFK  H203  H  HCH3  0   0.259  -2.1539   1.5081   6.5936
 TFK  HN1   H  HNH1  0   0.417  -0.7828   1.6011  -1.8636
 TFK  HN3   H  HNC1  0   0.414  -1.3988  -1.2335   4.5932
 TFK  HN4   H  HNC1  0   0.418   0.6192   1.5532   5.5618
 TFK  C7    C  C     0   0.569  -0.7663   0.0069  -0.6067
 TFK  N3    N  NC1   0  -0.796  -0.3979  -1.2302   4.7683
 TFK  O2    O  O     0  -0.456  -0.9744  -1.1707  -0.3928

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
 TFK  C1   C2    single    1.540  0.020  1.540
 TFK  C1   F1    single    1.324  0.020  1.324
 TFK  C1   F2    single    1.336  0.020  1.336
 TFK  C1   F3    single    1.333  0.020  1.333
 TFK  C2   C3    single    1.525  0.020  1.525
 TFK  C2   O1    double    1.197  0.020  1.197
 TFK  C3   C4    single    1.544  0.020  1.544
 TFK  C3   N1    single    1.443  0.020  1.443
 TFK  C3   H3    single    0.970  0.020  1.090
 TFK  C4   C5    single    1.525  0.020  1.525
 TFK  C4   C6    single    1.525  0.020  1.525
 TFK  C4   H4    single    0.970  0.020  1.090
 TFK  C5   H51   single    0.970  0.020  1.090
 TFK  C5   H52   single    0.970  0.020  1.090
 TFK  C5   H53   single    0.970  0.020  1.090
 TFK  C6   H61   single    0.970  0.020  1.090
 TFK  C6   H62   single    0.970  0.020  1.090
 TFK  C6   H63   single    0.970  0.020  1.090
 TFK  C7   C8    single    1.521  0.020  1.521
 TFK  C7   N1    single    1.347  0.020  1.347
 TFK  C7   O2    double    1.215  0.020  1.215
 TFK  C8   N2    single    1.448  0.020  1.448
 TFK  C8   H81   single    0.970  0.020  1.090
 TFK  C8   H82   single    0.970  0.020  1.090
 TFK  C9   C10   aromatic  1.445  0.020  1.445
 TFK  C9   N2    aromatic  1.387  0.020  1.387
 TFK  C9   O3    double    1.228  0.020  1.228
 TFK  C10  C11   aromatic  1.359  0.020  1.359
 TFK  C10  N3    single    1.409  0.020  1.409
 TFK  C11  C12   aromatic  1.409  0.020  1.409
 TFK  C11  H11   single    0.930  0.020  1.080
 TFK  C12  C13   aromatic  1.359  0.020  1.359
 TFK  C12  H12   single    0.930  0.020  1.080
 TFK  C13  C14   single    1.482  0.020  1.482
 TFK  C13  N2    aromatic  1.369  0.020  1.369
 TFK  C14  C15   aromatic  1.392  0.020  1.392
 TFK  C14  C19   aromatic  1.393  0.020  1.393
 TFK  C15  C16   aromatic  1.388  0.020  1.388
 TFK  C15  H15   single    0.930  0.020  1.080
 TFK  C16  C17   aromatic  1.388  0.020  1.388
 TFK  C16  H16   single    0.930  0.020  1.080
 TFK  C17  C18   aromatic  1.388  0.020  1.388
 TFK  C17  H17   single    0.930  0.020  1.080
 TFK  C18  C19   aromatic  1.387  0.020  1.387
 TFK  C18  H18   single    0.930  0.020  1.080
 TFK  C19  H19   single    0.930  0.020  1.080
 TFK  C20  N4    single    1.457  0.020  1.457
 TFK  C20  H201  single    0.970  0.020  1.090
 TFK  C20  H202  single    0.970  0.020  1.090
 TFK  C20  H203  single    0.970  0.020  1.090
 TFK  N1   HN1   single    0.860  0.020  1.020
 TFK  N3   S1    single    1.674  0.020  1.674
 TFK  N3   HN3   single    0.890  0.020  1.040
 TFK  N4   S1    single    1.637  0.020  1.637
 TFK  N4   HN4   single    0.890  0.020  1.040
 TFK  O4   S1    double    1.447  0.020  1.447
 TFK  O5   S1    double    1.448  0.020  1.448

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
 TFK  F3    C1   F2    107.84  3.000
 TFK  F3    C1   F1    108.44  3.000
 TFK  F2    C1   F1    108.27  3.000
 TFK  F3    C1   C2    111.39  3.000
 TFK  F2    C1   C2    109.28  3.000
 TFK  F1    C1   C2    111.50  3.000
 TFK  O1    C2   C3    123.61  3.000
 TFK  O1    C2   C1    118.62  3.000
 TFK  C3    C2   C1    117.67  3.000
 TFK  H3    C3   N1    107.24  3.000
 TFK  H3    C3   C4    107.11  3.000
 TFK  N1    C3   C4    111.86  3.000
 TFK  H3    C3   C2    109.84  3.000
 TFK  N1    C3   C2    107.62  3.000
 TFK  C4    C3   C2    113.03  3.000
 TFK  H4    C4   C6    107.84  3.000
 TFK  H4    C4   C5    107.76  3.000
 TFK  C6    C4   C5    110.58  3.000
 TFK  H4    C4   C3    103.92  3.000
 TFK  C6    C4   C3    111.40  3.000
 TFK  C5    C4   C3    114.84  3.000
 TFK  H53   C5   H52   108.20  3.000
 TFK  H53   C5   H51   107.18  3.000
 TFK  H52   C5   H51   106.43  3.000
 TFK  H53   C5   C4    112.58  3.000
 TFK  H52   C5   C4    113.18  3.000
 TFK  H51   C5   C4    108.93  3.000
 TFK  H63   C6   H62   107.45  3.000
 TFK  H63   C6   H61   107.01  3.000
 TFK  H62   C6   H61   108.40  3.000
 TFK  H63   C6   C4    109.48  3.000
 TFK  H62   C6   C4    112.07  3.000
 TFK  H61   C6   C4    112.19  3.000
 TFK  H82   C8   H81   107.04  3.000
 TFK  H82   C8   N2    109.97  3.000
 TFK  H81   C8   N2    108.88  3.000
 TFK  H82   C8   C7    110.95  3.000
 TFK  H81   C8   C7    108.92  3.000
 TFK  N2    C8   C7    110.97  3.000
 TFK  O3    C9   N2    121.17  3.000
 TFK  O3    C9   C10   123.27  3.000
 TFK  N2    C9   C10   115.56  3.000
 TFK  N3    C10  C11   122.27  3.000
 TFK  N3    C10  C9    116.70  3.000
 TFK  C11   C10  C9    121.00  3.000
 TFK  H11   C11  C12   119.49  3.000
 TFK  H11   C11  C10   120.36  3.000
 TFK  C12   C11  C10   120.15  3.000
 TFK  H12   C12  C13   119.49  3.000
 TFK  H12   C12  C11   120.70  3.000
 TFK  C13   C12  C11   119.80  3.000
 TFK  N2    C13  C14   118.71  3.000
 TFK  N2    C13  C12   120.14  3.000
 TFK  C14   C13  C12   121.15  3.000
 TFK  C19   C14  C15   119.71  3.000
 TFK  C19   C14  C13   120.12  3.000
 TFK  C15   C14  C13   120.16  3.000
 TFK  H15   C15  C16   120.13  3.000
 TFK  H15   C15  C14   119.84  3.000
 TFK  C16   C15  C14   120.03  3.000
 TFK  H16   C16  C17   120.16  3.000
 TFK  H16   C16  C15   119.69  3.000
 TFK  C17   C16  C15   120.15  3.000
 TFK  H17   C17  C18   120.05  3.000
 TFK  H17   C17  C16   120.04  3.000
 TFK  C18   C17  C16   119.91  3.000
 TFK  H18   C18  C19   119.83  3.000
 TFK  H18   C18  C17   120.05  3.000
 TFK  C19   C18  C17   120.12  3.000
 TFK  H19   C19  C18   120.05  3.000
 TFK  H19   C19  C14   119.86  3.000
 TFK  C18   C19  C14   120.08  3.000
 TFK  H203  C20  H202  109.47  3.000
 TFK  H203  C20  H201  107.92  3.000
 TFK  H202  C20  H201  108.48  3.000
 TFK  H203  C20  N4    110.11  3.000
 TFK  H202  C20  N4    113.41  3.000
 TFK  H201  C20  N4    107.27  3.000
 TFK  HN1   N1   C7    118.34  3.000
 TFK  HN1   N1   C3    117.76  3.000
 TFK  C7    N1   C3    123.49  3.000
 TFK  C13   N2   C9    123.24  3.000
 TFK  C13   N2   C8    120.22  3.000
 TFK  C9    N2   C8    116.49  3.000
 TFK  HN4   N4   S1    112.53  3.000
 TFK  HN4   N4   C20   114.83  3.000
 TFK  S1    N4   C20   119.41  3.000
 TFK  O5    S1   O4    121.31  3.000
 TFK  O5    S1   N4    107.55  3.000
 TFK  O4    S1   N4    106.03  3.000
 TFK  O5    S1   N3    104.49  3.000
 TFK  O4    S1   N3    106.53  3.000
 TFK  N4    S1   N3    110.82  3.000
 TFK  O2    C7   N1    124.52  3.000
 TFK  O2    C7   C8    122.17  3.000
 TFK  N1    C7   C8    113.31  3.000
 TFK  HN3   N3   S1    111.43  3.000
 TFK  HN3   N3   C10   113.39  3.000
 TFK  S1    N3   C10   118.78  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
 TFK  CONST_01  C12   C11  C10  C9      0.00   0.0  0
 TFK  CONST_02  C12   C13  N2   C9      0.00   0.0  0
 TFK  CONST_03  C14   C13  N2   C9    180.00   0.0  0
 TFK  CONST_04  C13   N2   C9   C10     0.00   0.0  0
 TFK  CONST_05  C13   C12  C11  C10     0.00   0.0  0
 TFK  CONST_06  N2    C9   C10  C11     0.00   0.0  0
 TFK  CONST_07  C14   C13  C12  C11   180.00   0.0  0
 TFK  CONST_08  N2    C13  C12  C11     0.00   0.0  0
 TFK  CONST_11  C16   C15  C14  C13   180.00   0.0  0
 TFK  CONST_12  C18   C19  C14  C13   180.00   0.0  0
 TFK  CONST_13  C17   C16  C15  C14     0.00   0.0  0
 TFK  CONST_14  C17   C18  C19  C14     0.00   0.0  0
 TFK  CONST_16  C18   C19  C14  C15     0.00   0.0  0
 TFK  CONST_17  C18   C17  C16  C15     0.00   0.0  0
 TFK  CONST_18  C19   C14  C15  C16     0.00   0.0  0
 TFK  CONST_19  C19   C18  C17  C16     0.00   0.0  0
 TFK  CONST_21  C10   C9   N2   C8    180.00   0.0  0
 TFK  CONST_22  C12   C13  N2   C8    180.00   0.0  0
 TFK  CONST_23  C14   C13  N2   C8      0.00   0.0  0
 TFK  CONST_24  O3    C9   C10  C11   180.00   0.0  0
 TFK  CONST_25  N3    C10  C11  C12   180.00   0.0  0
 TFK  CONST_26  O3    C9   N2   C13   180.00   0.0  0
 TFK  CONST_27  N3    C10  C9   N2    180.00   0.0  0
 TFK  CONST_28  H11   C11  C10  C9    180.00   0.0  0
 TFK  CONST_29  H12   C12  C11  C10   180.00   0.0  0
 TFK  CONST_30  H15   C15  C14  C13     0.00   0.0  0
 TFK  CONST_31  H19   C19  C14  C13     0.00   0.0  0
 TFK  CONST_32  H16   C16  C15  C14   180.00   0.0  0
 TFK  CONST_33  H18   C18  C19  C14   180.00   0.0  0
 TFK  CONST_34  H17   C17  C16  C15   180.00   0.0  0
 TFK  CONST_35  O3    C9   N2   C8      0.00   0.0  0
 TFK  CONST_39  C8    C7   N1   C3    180.00   0.0  0
 TFK  CONST_40  O2    C7   N1   C3      0.00   0.0  0
 TFK  CONST_41  HN1   N1   C7   C8      0.00   0.0  0
 TFK  Var_01    C9    N2   C8   C7    -90.84  30.0  2
 TFK  Var_02    N4    S1   N3   C10    58.91  30.0  3
 TFK  Var_03    N2    C8   C7   N1   -163.57  30.0  3
 TFK  Var_04    F1    C1   C2   C3    176.96  30.0  3
 TFK  Var_05    N3    S1   N4   C20    64.56  30.0  3
 TFK  Var_06    H51   C5   C4   C3   -172.94  30.0  3
 TFK  Var_07    H61   C6   C4   C3    -69.17  30.0  3
 TFK  Var_08    H201  C20  N4   S1    177.62  30.0  3

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
 TFK  chir_01  C3  C2  C4  N1  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
 TFK  plan-1  C8   0.020
 TFK  plan-1  C9   0.020
 TFK  plan-1  C10  0.020
 TFK  plan-1  C11  0.020
 TFK  plan-1  C12  0.020
 TFK  plan-1  C13  0.020
 TFK  plan-1  C14  0.020
 TFK  plan-1  N2   0.020
 TFK  plan-1  O3   0.020
 TFK  plan-1  H11  0.020
 TFK  plan-1  H12  0.020
 TFK  plan-1  N3   0.020
 TFK  plan-2  C13  0.020
 TFK  plan-2  C14  0.020
 TFK  plan-2  C15  0.020
 TFK  plan-2  C16  0.020
 TFK  plan-2  C17  0.020
 TFK  plan-2  C18  0.020
 TFK  plan-2  C19  0.020
 TFK  plan-2  H15  0.020
 TFK  plan-2  H16  0.020
 TFK  plan-2  H17  0.020
 TFK  plan-2  H18  0.020
 TFK  plan-2  H19  0.020
 TFK  plan-3  C3   0.020
 TFK  plan-3  C8   0.020
 TFK  plan-3  N1   0.020
 TFK  plan-3  HN1  0.020
 TFK  plan-3  C7   0.020
 TFK  plan-3  O2   0.020
 TFK  plan-4  C10  0.020
 TFK  plan-4  S1   0.020
 TFK  plan-4  HN3  0.020
 TFK  plan-4  N3   0.020
 TFK  plan-5  C1   0.020
 TFK  plan-5  C2   0.020
 TFK  plan-5  C3   0.020
 TFK  plan-5  O1   0.020

