# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 16:46:35 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 2-[2-(4-aminophenyl)-5-[(methylsulfonyl)amino]-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)CN1C(=O)C(=CN=C1c2ccc(N)cc2)N[S](C)(=O)=O)C(=O)C(F)(F)F
#
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
 TFI  TFI  2-[2-(4-aminophenyl)-5-[(methylsulfonyl)amino]-6-oxopyrimidin-1(6H)-yl]-N-[(1S)-3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]acetamide  ligand  55  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_TFI
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
 TFI  C1    C  CT    0   0.974  -2.3370  -0.9013   4.0213
 TFI  C2    C  C     0   0.216  -1.1049  -0.0032   3.8179
 TFI  C3    C  CH1   0  -0.212  -0.0397  -0.4967   2.8492
 TFI  C4    C  CH1   0  -0.245   1.3234  -0.7634   3.5224
 TFI  C5    C  CH3   0  -0.672   1.9898   0.4698   4.1220
 TFI  C6    C  CH3   0  -0.666   1.2275  -1.8792   4.5568
 TFI  C8    C  CH2   0  -0.475  -0.0396   1.3691  -0.4423
 TFI  C9    C  CR6   0   0.582  -0.5134   1.0722  -2.8077
 TFI  C10   C  CR6   0   0.054  -0.1224   0.4030  -4.0214
 TFI  C11   C  CR16  0  -0.046   1.0461  -0.2851  -4.0591
 TFI  C12   C  CR6   0   0.493   1.5634   0.2298  -1.9034
 TFI  C13   C  CR6   0  -0.067   2.4934   0.1182  -0.7694
 TFI  C14   C  CR16  0  -0.238   2.9451  -1.1486  -0.3958
 TFI  C15   C  CR16  0  -0.317   3.8291  -1.3111   0.6494
 TFI  C16   C  CR6   0   0.329   4.3189  -0.1996   1.3535
 TFI  C17   C  CR16  0  -0.309   3.8966   1.0759   0.9495
 TFI  C18   C  CR16  0  -0.269   2.9984   1.2253  -0.0873
 TFI  C19   C  CH3   0  -0.790  -3.1534  -0.9208  -4.0879
 TFI  N1    N  NH1   0  -0.635   0.0605   0.4732   1.7843
 TFI  N2    N  NR6   0  -0.534   0.4008   0.9332  -1.7578
 TFI  N3    N  N     0  -0.440   1.8882  -0.3699  -3.0099
 TFI  N5    N  NH2   0  -0.858   5.2130  -0.3548   2.3713
 TFI  O1    O  O     0  -0.321  -1.0590   1.0560   4.3745
 TFI  O3    O  OC    0  -0.468  -1.5515   1.6996  -2.6755
 TFI  O4    O  OS    0  -0.662  -2.6844  -0.5605  -6.6530
 TFI  O5    O  OS    0  -0.656  -1.1388  -2.0449  -5.3374
 TFI  F1    F  F     0  -0.287  -3.1721  -0.3951   4.9141
 TFI  F2    F  F     0  -0.301  -2.9834  -1.0270   2.8593
 TFI  F3    F  F     0  -0.296  -1.9778  -2.1209   4.4244
 TFI  S1    S  S     0   1.318  -1.9783  -0.8624  -5.4201
 TFI  H3    H  HCH1  0   0.306  -0.3602  -1.4330   2.3913
 TFI  H4    H  HCH1  0   0.269   1.9492  -1.1165   2.6969
 TFI  H51   H  HCH3  0   0.238   3.0108   0.2177   4.4096
 TFI  H52   H  HCH3  0   0.230   2.0612   1.2999   3.4186
 TFI  H53   H  HCH3  0   0.235   1.4776   0.8196   5.0178
 TFI  H61   H  HCH3  0   0.225   0.6519  -1.5759   5.4343
 TFI  H62   H  HCH3  0   0.239   0.7763  -2.7826   4.1461
 TFI  H63   H  HCH3  0   0.245   2.2252  -2.1426   4.9077
 TFI  H81   H  HCH2  0   0.337  -1.0336   1.8015  -0.5538
 TFI  H82   H  HCH2  0   0.305   0.5923   2.1600  -0.0474
 TFI  H11   H  HCR6  0   0.290   1.3511  -0.7963  -4.9639
 TFI  H14   H  HCR6  0   0.257   2.5786  -2.0231  -0.9176
 TFI  H15   H  HCR6  0   0.266   4.1425  -2.3072   0.9376
 TFI  H17   H  HCR6  0   0.266   4.2807   1.9537   1.4542
 TFI  H18   H  HCR6  0   0.272   2.7152   2.2284  -0.3806
 TFI  H191  H  HCH3  0   0.308  -3.7995  -1.7805  -4.2572
 TFI  H192  H  HCH3  0   0.287  -2.6288  -1.0394  -3.1429
 TFI  H193  H  HCH3  0   0.297  -3.7393  -0.0057  -4.0862
 TFI  HN1   H  HNH1  0   0.413   0.3719   1.4035   2.0172
 TFI  HN4   H  HNC1  0   0.420  -1.4819   1.3305  -5.2493
 TFI  HN51  H  HNH2  0   0.390   5.3334   0.4113   3.0127
 TFI  HN52  H  HNH2  0   0.388   5.2751  -1.2600   2.8065
 TFI  C7    C  C     0   0.568  -0.1603   0.1760   0.4919
 TFI  N4    N  NC1   0  -0.797  -0.9891   0.4504  -5.1284
 TFI  O2    O  O     0  -0.455  -0.4795  -0.9210   0.0760

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
 TFI  C1   C2    single    1.538  0.020  1.538
 TFI  C1   F1    single    1.323  0.020  1.323
 TFI  C1   F2    single    1.336  0.020  1.336
 TFI  C1   F3    single    1.334  0.020  1.334
 TFI  C2   C3    single    1.522  0.020  1.522
 TFI  C2   O1    double    1.197  0.020  1.197
 TFI  C3   C4    single    1.543  0.020  1.543
 TFI  C3   N1    single    1.444  0.020  1.444
 TFI  C3   H3    single    0.970  0.020  1.090
 TFI  C4   C5    single    1.525  0.020  1.525
 TFI  C4   C6    single    1.525  0.020  1.525
 TFI  C4   H4    single    0.970  0.020  1.090
 TFI  C5   H51   single    0.970  0.020  1.090
 TFI  C5   H52   single    0.970  0.020  1.090
 TFI  C5   H53   single    0.970  0.020  1.090
 TFI  C6   H61   single    0.970  0.020  1.090
 TFI  C6   H62   single    0.970  0.020  1.090
 TFI  C6   H63   single    0.970  0.020  1.090
 TFI  C7   C8    single    1.520  0.020  1.520
 TFI  C7   N1    single    1.344  0.020  1.344
 TFI  C7   O2    double    1.216  0.020  1.216
 TFI  C8   N2    single    1.454  0.020  1.454
 TFI  C8   H81   single    0.970  0.020  1.090
 TFI  C8   H82   single    0.970  0.020  1.090
 TFI  C9   C10   aromatic  1.440  0.020  1.440
 TFI  C9   N2    aromatic  1.399  0.020  1.399
 TFI  C9   O3    double    1.220  0.020  1.220
 TFI  C10  C11   aromatic  1.357  0.020  1.357
 TFI  C10  N4    single    1.407  0.020  1.407
 TFI  C11  N3    aromatic  1.348  0.020  1.348
 TFI  C11  H11   single    0.930  0.020  1.080
 TFI  C12  C13   single    1.471  0.020  1.471
 TFI  C12  N2    aromatic  1.367  0.020  1.367
 TFI  C12  N3    aromatic  1.300  0.020  1.300
 TFI  C13  C14   aromatic  1.396  0.020  1.396
 TFI  C13  C18   aromatic  1.395  0.020  1.395
 TFI  C14  C15   aromatic  1.378  0.020  1.378
 TFI  C14  H14   single    0.930  0.020  1.080
 TFI  C15  C16   aromatic  1.404  0.020  1.404
 TFI  C15  H15   single    0.930  0.020  1.080
 TFI  C16  C17   aromatic  1.403  0.020  1.403
 TFI  C16  N5    single    1.364  0.020  1.364
 TFI  C17  C18   aromatic  1.380  0.020  1.380
 TFI  C17  H17   single    0.930  0.020  1.080
 TFI  C18  H18   single    0.930  0.020  1.080
 TFI  C19  S1    single    1.777  0.020  1.777
 TFI  C19  H191  single    0.970  0.020  1.090
 TFI  C19  H192  single    0.970  0.020  1.090
 TFI  C19  H193  single    0.970  0.020  1.090
 TFI  N1   HN1   single    0.860  0.020  1.020
 TFI  N4   S1    single    1.669  0.020  1.669
 TFI  N4   HN4   single    0.890  0.020  1.040
 TFI  N5   HN51  single    0.890  0.020  1.040
 TFI  N5   HN52  single    0.890  0.020  1.040
 TFI  O4   S1    double    1.452  0.020  1.452
 TFI  O5   S1    double    1.453  0.020  1.453

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
 TFI  F3    C1   F2    107.89  3.000
 TFI  F3    C1   F1    108.41  3.000
 TFI  F2    C1   F1    108.51  3.000
 TFI  F3    C1   C2    110.99  3.000
 TFI  F2    C1   C2    109.12  3.000
 TFI  F1    C1   C2    111.81  3.000
 TFI  O1    C2   C3    123.77  3.000
 TFI  O1    C2   C1    119.05  3.000
 TFI  C3    C2   C1    117.10  3.000
 TFI  H3    C3   N1    106.71  3.000
 TFI  H3    C3   C4    107.11  3.000
 TFI  N1    C3   C4    112.12  3.000
 TFI  H3    C3   C2    109.87  3.000
 TFI  N1    C3   C2    107.47  3.000
 TFI  C4    C3   C2    113.36  3.000
 TFI  H4    C4   C6    108.16  3.000
 TFI  H4    C4   C5    107.92  3.000
 TFI  C6    C4   C5    110.65  3.000
 TFI  H4    C4   C3    103.40  3.000
 TFI  C6    C4   C3    111.52  3.000
 TFI  C5    C4   C3    114.69  3.000
 TFI  H53   C5   H52   108.47  3.000
 TFI  H53   C5   H51   107.31  3.000
 TFI  H52   C5   H51   106.55  3.000
 TFI  H53   C5   C4    112.18  3.000
 TFI  H52   C5   C4    113.00  3.000
 TFI  H51   C5   C4    109.03  3.000
 TFI  H63   C6   H62   107.45  3.000
 TFI  H63   C6   H61   106.91  3.000
 TFI  H62   C6   H61   108.35  3.000
 TFI  H63   C6   C4    109.74  3.000
 TFI  H62   C6   C4    112.14  3.000
 TFI  H61   C6   C4    112.02  3.000
 TFI  H82   C8   H81   106.18  3.000
 TFI  H82   C8   N2    111.76  3.000
 TFI  H81   C8   N2    107.62  3.000
 TFI  H82   C8   C7    113.21  3.000
 TFI  H81   C8   C7    107.57  3.000
 TFI  N2    C8   C7    110.17  3.000
 TFI  O3    C9   N2    121.72  3.000
 TFI  O3    C9   C10   124.14  3.000
 TFI  N2    C9   C10   114.14  3.000
 TFI  N4    C10  C11   121.73  3.000
 TFI  N4    C10  C9    118.71  3.000
 TFI  C11   C10  C9    119.54  3.000
 TFI  H11   C11  N3    116.40  3.000
 TFI  H11   C11  C10   120.35  3.000
 TFI  N3    C11  C10   123.25  3.000
 TFI  N3    C12  N2    122.74  3.000
 TFI  N3    C12  C13   117.60  3.000
 TFI  N2    C12  C13   119.65  3.000
 TFI  C18   C13  C14   118.18  3.000
 TFI  C18   C13  C12   123.07  3.000
 TFI  C14   C13  C12   118.68  3.000
 TFI  H14   C14  C15   119.18  3.000
 TFI  H14   C14  C13   119.64  3.000
 TFI  C15   C14  C13   121.16  3.000
 TFI  H15   C15  C16   119.58  3.000
 TFI  H15   C15  C14   119.71  3.000
 TFI  C16   C15  C14   120.71  3.000
 TFI  N5    C16  C17   121.05  3.000
 TFI  N5    C16  C15   120.86  3.000
 TFI  C17   C16  C15   118.06  3.000
 TFI  H17   C17  C18   119.55  3.000
 TFI  H17   C17  C16   119.73  3.000
 TFI  C18   C17  C16   120.72  3.000
 TFI  H18   C18  C17   118.30  3.000
 TFI  H18   C18  C13   120.54  3.000
 TFI  C17   C18  C13   121.13  3.000
 TFI  H193  C19  H192  110.53  3.000
 TFI  H193  C19  H191  110.20  3.000
 TFI  H192  C19  H191  109.60  3.000
 TFI  H193  C19  S1    109.27  3.000
 TFI  H192  C19  S1    109.63  3.000
 TFI  H191  C19  S1    107.57  3.000
 TFI  HN1   N1   C7    118.47  3.000
 TFI  HN1   N1   C3    118.08  3.000
 TFI  C7    N1   C3    123.31  3.000
 TFI  C12   N2   C9    121.80  3.000
 TFI  C12   N2   C8    120.56  3.000
 TFI  C9    N2   C8    116.82  3.000
 TFI  C12   N3   C11   118.52  3.000
 TFI  HN52  N5   HN51  113.68  3.000
 TFI  HN52  N5   C16   117.75  3.000
 TFI  HN51  N5   C16   117.87  3.000
 TFI  O5    S1   O4    119.90  3.000
 TFI  O5    S1   N4    106.72  3.000
 TFI  O4    S1   N4    105.84  3.000
 TFI  O5    S1   C19   108.22  3.000
 TFI  O4    S1   C19   108.76  3.000
 TFI  N4    S1   C19   106.66  3.000
 TFI  O2    C7   N1    124.85  3.000
 TFI  O2    C7   C8    121.25  3.000
 TFI  N1    C7   C8    113.85  3.000
 TFI  HN4   N4   S1    111.90  3.000
 TFI  HN4   N4   C10   114.94  3.000
 TFI  S1    N4   C10   118.43  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
 TFI  CONST_01  N3    C11  C10  C9      0.00   0.0  0
 TFI  CONST_02  C13   C12  N2   C9    180.00   0.0  0
 TFI  CONST_03  N3    C12  N2   C9      0.00   0.0  0
 TFI  CONST_04  C12   N2   C9   C10     0.00   0.0  0
 TFI  CONST_05  C12   N3   C11  C10     0.00   0.0  0
 TFI  CONST_06  N2    C9   C10  C11     0.00   0.0  0
 TFI  CONST_07  C13   C12  N3   C11   180.00   0.0  0
 TFI  CONST_08  N2    C12  N3   C11     0.00   0.0  0
 TFI  CONST_09  C15   C14  C13  C12   180.00   0.0  0
 TFI  CONST_10  C17   C18  C13  C12   180.00   0.0  0
 TFI  CONST_11  C16   C15  C14  C13     0.00   0.0  0
 TFI  CONST_12  C16   C17  C18  C13     0.00   0.0  0
 TFI  CONST_15  C17   C18  C13  C14     0.00   0.0  0
 TFI  CONST_16  C17   C16  C15  C14     0.00   0.0  0
 TFI  CONST_17  C18   C13  C14  C15     0.00   0.0  0
 TFI  CONST_18  C18   C17  C16  C15     0.00   0.0  0
 TFI  CONST_21  C10   C9   N2   C8    180.00   0.0  0
 TFI  CONST_22  C13   C12  N2   C8      0.00   0.0  0
 TFI  CONST_23  N3    C12  N2   C8    180.00   0.0  0
 TFI  CONST_24  O3    C9   C10  C11   180.00   0.0  0
 TFI  CONST_25  O3    C9   N2   C12   180.00   0.0  0
 TFI  CONST_26  N5    C16  C15  C14   180.00   0.0  0
 TFI  CONST_27  N5    C16  C17  C18   180.00   0.0  0
 TFI  CONST_28  N4    C10  C9   N2    180.00   0.0  0
 TFI  CONST_29  N4    C10  C11  N3    180.00   0.0  0
 TFI  CONST_30  H11   C11  C10  C9    180.00   0.0  0
 TFI  CONST_31  H14   C14  C13  C12     0.00   0.0  0
 TFI  CONST_32  H18   C18  C13  C12     0.00   0.0  0
 TFI  CONST_33  H15   C15  C14  C13   180.00   0.0  0
 TFI  CONST_34  H17   C17  C18  C13   180.00   0.0  0
 TFI  CONST_35  O3    C9   N2   C8      0.00   0.0  0
 TFI  CONST_41  C8    C7   N1   C3    180.00   0.0  0
 TFI  CONST_42  O2    C7   N1   C3      0.00   0.0  0
 TFI  CONST_43  HN1   N1   C7   C8      0.00   0.0  0
 TFI  Var_01    C9    N2   C8   C7    113.33  30.0  2
 TFI  Var_02    C19   S1   N4   C10    67.67  30.0  3
 TFI  Var_03    N2    C8   C7   N1    150.44  30.0  3
 TFI  Var_04    F1    C1   C2   C3    177.94  30.0  3
 TFI  Var_05    H51   C5   C4   C3   -169.98  30.0  3
 TFI  Var_06    H61   C6   C4   C3    -69.61  30.0  3
 TFI  Var_07    H191  C19  S1   N4   -179.31  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
 TFI  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
 TFI  plan-1  C8    0.020
 TFI  plan-1  C9    0.020
 TFI  plan-1  C10   0.020
 TFI  plan-1  C11   0.020
 TFI  plan-1  C12   0.020
 TFI  plan-1  C13   0.020
 TFI  plan-1  N2    0.020
 TFI  plan-1  N3    0.020
 TFI  plan-1  O3    0.020
 TFI  plan-1  H11   0.020
 TFI  plan-1  N4    0.020
 TFI  plan-2  C12   0.020
 TFI  plan-2  C13   0.020
 TFI  plan-2  C14   0.020
 TFI  plan-2  C15   0.020
 TFI  plan-2  C16   0.020
 TFI  plan-2  C17   0.020
 TFI  plan-2  C18   0.020
 TFI  plan-2  N5    0.020
 TFI  plan-2  H14   0.020
 TFI  plan-2  H15   0.020
 TFI  plan-2  H17   0.020
 TFI  plan-2  H18   0.020
 TFI  plan-3  C3    0.020
 TFI  plan-3  C8    0.020
 TFI  plan-3  N1    0.020
 TFI  plan-3  HN1   0.020
 TFI  plan-3  C7    0.020
 TFI  plan-3  O2    0.020
 TFI  plan-4  C16   0.020
 TFI  plan-4  N5    0.020
 TFI  plan-4  HN51  0.020
 TFI  plan-4  HN52  0.020
 TFI  plan-5  C10   0.020
 TFI  plan-5  S1    0.020
 TFI  plan-5  HN4   0.020
 TFI  plan-5  N4    0.020
 TFI  plan-6  C1    0.020
 TFI  plan-6  C2    0.020
 TFI  plan-6  C3    0.020
 TFI  plan-6  O1    0.020

