# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug 18 22:48:45 2022
#   Inital geometry file: a 378 line input string
#   Ligand name: 14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCCOCCOCCOCCOCCOC(=O)N3CCC[C@H](C3)n4nc(c5ccc(Oc6ccc(F)cc6F)cc5)c(C(N)=O)c4N)ccc2C[C@H]1C(=O)N[C@@H]7CCCc8ccccc78)C(C)(C)C
#
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
 TKY  TKY  "14-{[(3S)-2-(N-methyl-L-alanyl-3-methyl-L-valyl)-3-{[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl}-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy}-3,6,9,12-tetraoxatetradecan-1-yl (3R)-3-{5-amino-4-carbamoyl-3-[4-(2,4-difluorophenoxy)phenyl]-1H-pyrazol-1-yl}piperidine-1-carboxylate"  ligand  164  85  .  2022-09-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TKY
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
 TKY  C48  C  C     0   0.749  -25.1771  -21.0418  22.9302
 TKY  C43  C  CH2   0  -0.210  -21.4946  -20.9705  20.3093
 TKY  C40  C  CH2   0  -0.158  -23.9135  -23.6550  19.7479
 TKY  C36  C  CH2   0  -0.158  -27.0798  -22.1038  16.7948
 TKY  C33  C  CH2   0  -0.197  -29.2767  -24.1776  18.2305
 TKY  C37  C  CH2   0  -0.206  -25.6467  -22.1090  17.2807
 TKY  C34  C  CH2   0  -0.192  -29.2152  -22.7824  17.6529
 TKY  C7   C  C     0   0.605  -26.4185  -28.0938  23.2182
 TKY  C6   C  CH1   0  -0.195  -27.5153  -27.4070  24.0369
 TKY  C13  C  CR6   0   0.396  -27.8798  -26.1075  18.0383
 TKY  N5   N  NH1   0  -0.626  -27.4663  -27.9931  25.3565
 TKY  C18  C  CH1   0  -0.219  -25.4830  -29.0109  21.2385
 TKY  C16  C  CR6   0   0.099  -26.5449  -28.3119  19.1107
 TKY  C19  C  C     0   0.593  -24.3400  -27.9943  21.1435
 TKY  C26  C  CR6   0   0.071  -19.9815  -29.2832  20.0312
 TKY  C1   C  CH3   0  -0.656  -28.1308  -30.7490  27.0773
 TKY  C10  C  CH2   0  -0.393  -27.8641  -28.2575  21.1737
 TKY  C11  C  CR6   0   0.125  -27.5686  -27.6930  19.8148
 TKY  C12  C  CR16  0  -0.439  -28.2485  -26.6052  19.2868
 TKY  C14  C  CR16  0  -0.347  -26.8547  -26.7291  17.3237
 TKY  C15  C  CR16  0  -0.313  -26.1950  -27.8224  17.8600
 TKY  C17  C  CH2   0  -0.555  -25.8672  -29.4424  19.8147
 TKY  C2   C  CH1   0  -0.216  -28.1918  -29.2424  27.3108
 TKY  C22  C  CH1   0  -0.151  -21.9337  -27.7869  20.6594
 TKY  C23  C  CH2   0  -0.449  -21.9128  -27.3454  19.1980
 TKY  C24  C  CH2   0  -0.454  -21.6484  -28.5305  18.2846
 TKY  C25  C  CH2   0  -0.500  -20.2646  -29.0991  18.5620
 TKY  C27  C  CR6   0   0.061  -20.7366  -28.6411  21.0137
 TKY  C28  C  CR16  0  -0.274  -20.4181  -28.8232  22.3597
 TKY  C29  C  CR16  0  -0.262  -19.3601  -29.6287  22.7424
 TKY  C3   C  C     0   0.536  -28.5152  -28.5564  25.9787
 TKY  C30  C  CR16  0  -0.251  -18.6057  -30.2714  21.7665
 TKY  C31  C  CR16  0  -0.296  -18.9177  -30.0956  20.4296
 TKY  C39  C  CH2   0  -0.208  -25.2969  -23.5953  19.1455
 TKY  C42  C  CH2   0  -0.168  -21.9739  -22.3845  20.0711
 TKY  C45  C  CH2   0  -0.197  -21.7599  -20.7814  22.6847
 TKY  C46  C  CH2   0  -0.198  -22.8812  -21.5571  23.3424
 TKY  C51  C  CH2   0  -0.322  -27.2581  -20.1424  22.0738
 TKY  C52  C  CH2   0  -0.462  -27.0709  -19.7208  20.6207
 TKY  C53  C  CH2   0  -0.438  -26.5122  -18.3026  20.5243
 TKY  C54  C  CH1   0  -0.094  -25.2477  -18.1791  21.3702
 TKY  C55  C  CH2   0  -0.314  -25.5314  -18.6116  22.8124
 TKY  C57  C  CR5   0   0.616  -23.4192  -16.4925  21.0638
 TKY  C58  C  CR5   0  -0.393  -23.3430  -15.1087  21.2681
 TKY  C59  C  CR5   0   0.326  -24.6580  -14.7470  21.6704
 TKY  C61  C  CR6   0  -0.003  -25.2058  -13.4220  21.9934
 TKY  C62  C  CR16  0  -0.276  -25.9975  -13.2415  23.1251
 TKY  C63  C  CR16  0  -0.325  -26.5396  -12.0034  23.4368
 TKY  C64  C  CR6   0   0.353  -26.2927  -10.9234  22.6004
 TKY  C65  C  CR16  0  -0.308  -25.5154  -11.0829  21.4600
 TKY  C66  C  CR16  0  -0.291  -24.9797  -12.3232  21.1637
 TKY  C68  C  CR6   0   0.168  -27.8270   -9.4737  23.6584
 TKY  C69  C  CR16  0  -0.302  -27.7018   -8.7335  24.8218
 TKY  C70  C  CR16  0  -0.418  -28.8124   -8.4521  25.6059
 TKY  C71  C  CR6   0   0.541  -30.0420   -8.9373  25.2092
 TKY  C72  C  CR16  0  -0.560  -30.2041   -9.6925  24.0615
 TKY  C73  C  CR6   0   0.524  -29.0840   -9.9448  23.2980
 TKY  C76  C  C     0   0.451  -22.0816  -14.3746  21.1962
 TKY  C80  C  CT    0  -0.075  -27.3632  -25.8549  24.0778
 TKY  C81  C  CH3   0  -0.654  -26.0114  -25.4203  24.6475
 TKY  C82  C  CH3   0  -0.684  -27.5232  -25.2739  22.6715
 TKY  C83  C  CH3   0  -0.649  -28.4785  -25.2906  24.9605
 TKY  F74  F  F     0  -0.296  -29.2024  -10.6592  22.1767
 TKY  F75  F  F     0  -0.307  -31.1231   -8.6680  25.9511
 TKY  N21  N  NH1   0  -0.633  -23.1334  -28.5531  20.9705
 TKY  N50  N  NT    0  -0.475  -26.0125  -19.9805  22.8096
 TKY  N56  N  NR5   0  -0.361  -24.6867  -16.8469  21.3456
 TKY  N60  N  N     0  -0.319  -25.4439  -15.7952  21.7209
 TKY  N78  N  NH2   0  -0.820  -22.0208  -13.1645  21.7839
 TKY  N84  N  NH1   0  -0.569  -29.1500  -28.9334  28.3461
 TKY  N9   N  NT    0  -0.465  -26.6217  -28.4255  21.9265
 TKY  O20  O  O     0  -0.474  -24.5266  -26.7885  21.1617
 TKY  O32  O  O2    0  -0.477  -28.4441  -25.0282  17.4608
 TKY  O35  O  O2    0  -0.487  -27.9594  -22.1947  17.8929
 TKY  O38  O  O2    0  -0.488  -25.2373  -23.3683  17.7552
 TKY  O4   O  O     0  -0.492  -29.6533  -28.5607  25.5304
 TKY  O41  O  O2    0  -0.483  -23.3352  -22.3727  19.7332
 TKY  O44  O  O2    0  -0.491  -22.1199  -20.3229  21.3983
 TKY  O47  O  O2    0  -0.477  -24.0033  -20.6871  23.4566
 TKY  O49  O  O     0  -0.502  -25.4697  -22.1848  22.6419
 TKY  O67  O  O2    0  -0.497  -26.7484   -9.6605  22.8469
 TKY  O77  O  O     0  -0.506  -21.0987  -14.8603  20.6320
 TKY  O8   O  O     0  -0.492  -25.3489  -28.3455  23.7609
 TKY  H1   H  HCH2  0   0.221  -20.4063  -20.9943  20.4424
 TKY  H2   H  HCH2  0   0.239  -21.7017  -20.3552  19.4309
 TKY  H3   H  HCH2  0   0.202  -23.3008  -24.3710  19.1809
 TKY  H4   H  HCH2  0   0.201  -23.9828  -24.0416  20.7733
 TKY  H5   H  HCH2  0   0.200  -27.2530  -21.1747  16.2342
 TKY  H6   H  HCH2  0   0.209  -27.2247  -22.9328  16.0935
 TKY  H7   H  HCH2  0   0.228  -28.9434  -24.1348  19.2721
 TKY  H8   H  HCH2  0   0.227  -30.3095  -24.5431  18.2250
 TKY  H9   H  HCH2  0   0.227  -25.0077  -21.8526  16.4301
 TKY  H10  H  HCH2  0   0.216  -25.5000  -21.3239  18.0321
 TKY  H11  H  HCH2  0   0.235  -29.9814  -22.1827  18.1539
 TKY  H12  H  HCH2  0   0.222  -29.4685  -22.7929  16.5866
 TKY  H13  H  HCH1  0   0.277  -28.5077  -27.6278  23.6442
 TKY  H14  H  HNH1  0   0.399  -26.5575  -28.0729  25.7862
 TKY  H15  H  HCH1  0   0.287  -25.1364  -29.8922  21.7857
 TKY  H16  H  HCH3  0   0.242  -27.8457  -31.2574  27.9976
 TKY  H17  H  HCH3  0   0.229  -29.1011  -31.1351  26.7611
 TKY  H18  H  HCH3  0   0.235  -27.4003  -31.0009  26.3084
 TKY  H19  H  HCH2  0   0.282  -28.5507  -27.6140  21.7118
 TKY  H20  H  HCH2  0   0.277  -28.3581  -29.2306  21.0750
 TKY  H21  H  HCR6  0   0.274  -29.0477  -26.1576  19.8631
 TKY  H22  H  HCR6  0   0.259  -26.5680  -26.3354  16.3565
 TKY  H23  H  HCR6  0   0.251  -25.3898  -28.2863  17.3023
 TKY  H24  H  HCH2  0   0.279  -26.5297  -30.3117  19.8802
 TKY  H25  H  HCH2  0   0.289  -24.9748  -29.7755  19.2835
 TKY  H26  H  HCH1  0   0.244  -27.2093  -28.9070  27.6617
 TKY  H27  H  HCH1  0   0.268  -21.9349  -26.9028  21.3018
 TKY  H28  H  HCH2  0   0.232  -21.1268  -26.5947  19.0677
 TKY  H29  H  HCH2  0   0.250  -22.8557  -26.8554  18.9507
 TKY  H30  H  HCH2  0   0.242  -21.7212  -28.2305  17.2380
 TKY  H31  H  HCH2  0   0.229  -22.4133  -29.2973  18.4412
 TKY  H32  H  HCH2  0   0.249  -20.1244  -30.0491  18.0414
 TKY  H33  H  HCH2  0   0.245  -19.5119  -28.4188  18.1484
 TKY  H34  H  HCR6  0   0.249  -21.0132  -28.3211  23.1144
 TKY  H35  H  HCR6  0   0.251  -19.1247  -29.7580  23.7908
 TKY  H36  H  HCR6  0   0.251  -17.7769  -30.9079  22.0490
 TKY  H37  H  HCR6  0   0.245  -18.3296  -30.6012  19.6719
 TKY  H38  H  HCH2  0   0.216  -25.8954  -22.8371  19.6606
 TKY  H39  H  HCH2  0   0.224  -25.7854  -24.5593  19.3223
 TKY  H40  H  HCH2  0   0.216  -21.3663  -22.8194  19.2640
 TKY  H41  H  HCH2  0   0.205  -21.7897  -23.0043  20.9607
 TKY  H42  H  HCH2  0   0.233  -20.8659  -21.4147  22.6564
 TKY  H43  H  HCH2  0   0.244  -21.5108  -19.9085  23.2952
 TKY  H44  H  HCH2  0   0.248  -23.1389  -22.4563  22.7833
 TKY  H45  H  HCH2  0   0.242  -22.5737  -21.8617  24.3451
 TKY  H46  H  HCH2  0   0.248  -28.0116  -19.5107  22.5521
 TKY  H47  H  HCH2  0   0.270  -27.6012  -21.1708  22.1497
 TKY  H48  H  HCH2  0   0.247  -28.0250  -19.7811  20.0942
 TKY  H49  H  HCH2  0   0.244  -26.3926  -20.4231  20.1271
 TKY  H50  H  HCH2  0   0.253  -26.2927  -18.0492  19.4854
 TKY  H51  H  HCH2  0   0.237  -27.2575  -17.5887  20.8844
 TKY  H52  H  HCH1  0   0.259  -24.4905  -18.8496  20.9569
 TKY  H53  H  HCH2  0   0.282  -24.6477  -18.5041  23.4344
 TKY  H54  H  HCH2  0   0.258  -26.3114  -17.9747  23.2373
 TKY  H55  H  HCR6  0   0.258  -26.1854  -14.0766  23.7876
 TKY  H56  H  HCR6  0   0.282  -27.1321  -11.8943  24.3365
 TKY  H57  H  HCR6  0   0.272  -25.3372  -10.2397  20.8050
 TKY  H58  H  HCR6  0   0.264  -24.3892  -12.4374  20.2637
 TKY  H59  H  HCR6  0   0.293  -26.7274   -8.3608  25.1091
 TKY  H60  H  HCR6  0   0.291  -28.7156   -7.8666  26.5099
 TKY  H61  H  HCR6  0   0.310  -31.1748  -10.0662  23.7618
 TKY  H62  H  HCH3  0   0.227  -25.9925  -24.3332  24.7403
 TKY  H63  H  HCH3  0   0.224  -25.8302  -25.8309  25.6424
 TKY  H64  H  HCH3  0   0.230  -25.1782  -25.7037  24.0054
 TKY  H65  H  HCH3  0   0.243  -27.4172  -24.1889  22.7047
 TKY  H66  H  HCH3  0   0.245  -26.7720  -25.6529  21.9783
 TKY  H67  H  HCH3  0   0.227  -28.5121  -25.4884  22.2611
 TKY  H68  H  HCH3  0   0.232  -28.4358  -24.2000  24.9535
 TKY  H69  H  HCH3  0   0.224  -29.4646  -25.5864  24.5975
 TKY  H70  H  HCH3  0   0.235  -28.3858  -25.6160  25.9972
 TKY  H71  H  HCH3  0   0.235  -29.9226  -27.3813  29.5018
 TKY  H72  H  HCH3  0   0.224  -28.2029  -27.2590  29.1564
 TKY  H73  H  HCH3  0   0.202  -29.3834  -26.8320  27.9143
 TKY  H74  H  HNH1  0   0.404  -23.0623  -29.5590  20.9547
 TKY  H75  H  HNH2  0   0.397  -21.1395  -12.6785  21.8080
 TKY  H76  H  HNH2  0   0.408  -22.7476  -12.8200  22.3865
 TKY  H77  H  HNH2  0   0.397  -21.5635  -16.9407  20.5362
 TKY  H78  H  HNH2  0   0.413  -22.4574  -18.2996  21.0121
 TKY  H79  H  HNH1  0   0.342  -30.0729  -29.2161  28.0386
 TKY  N79  N  NH2   0  -0.881  -22.4753  -17.3624  20.6282
 TKY  C85  C  CH3   0  -0.529  -29.1688  -27.5359  28.7301

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
 TKY  C52  C53  single    1.527  0.020  1.527
 TKY  C52  C51  single    1.525  0.020  1.525
 TKY  C36  C37  single    1.513  0.020  1.513
 TKY  C36  O35  single    1.410  0.020  1.410
 TKY  C37  O38  single    1.407  0.020  1.407
 TKY  C53  C54  single    1.526  0.020  1.526
 TKY  C43  C42  single    1.512  0.020  1.512
 TKY  C43  O44  single    1.413  0.020  1.413
 TKY  C51  N50  single    1.456  0.020  1.456
 TKY  C42  O41  single    1.403  0.020  1.403
 TKY  O35  C34  single    1.407  0.020  1.407
 TKY  O38  C39  single    1.410  0.020  1.410
 TKY  C15  C14  aromatic  1.385  0.020  1.385
 TKY  C15  C16  aromatic  1.388  0.020  1.388
 TKY  C14  C13  aromatic  1.396  0.020  1.396
 TKY  C34  C33  single    1.511  0.020  1.511
 TKY  O49  C48  double    1.215  0.020  1.215
 TKY  C54  N56  single    1.446  0.020  1.446
 TKY  C54  C55  single    1.532  0.020  1.532
 TKY  O41  C40  single    1.407  0.020  1.407
 TKY  O32  C13  single    1.348  0.020  1.348
 TKY  O32  C33  single    1.417  0.020  1.417
 TKY  C16  C17  single    1.494  0.020  1.494
 TKY  C16  C11  aromatic  1.388  0.020  1.388
 TKY  O44  C45  single    1.412  0.020  1.412
 TKY  C17  C18  single    1.537  0.020  1.537
 TKY  C13  C12  aromatic  1.394  0.020  1.394
 TKY  N56  N60  aromatic  1.349  0.020  1.349
 TKY  N56  C57  aromatic  1.346  0.020  1.346
 TKY  N50  C48  single    1.356  0.020  1.356
 TKY  N50  C55  single    1.451  0.020  1.451
 TKY  C66  C65  aromatic  1.383  0.020  1.383
 TKY  C66  C61  aromatic  1.395  0.020  1.395
 TKY  N79  C57  single    1.355  0.020  1.355
 TKY  C48  O47  single    1.334  0.020  1.334
 TKY  N60  C59  aromatic  1.311  0.020  1.311
 TKY  C57  C58  aromatic  1.401  0.020  1.401
 TKY  C65  C64  aromatic  1.389  0.020  1.389
 TKY  C39  C40  single    1.510  0.020  1.510
 TKY  O77  C76  double    1.233  0.020  1.233
 TKY  C11  C12  aromatic  1.387  0.020  1.387
 TKY  C11  C10  single    1.501  0.020  1.501
 TKY  C59  C58  aromatic  1.422  0.020  1.422
 TKY  C59  C61  single    1.470  0.020  1.470
 TKY  C58  C76  single    1.461  0.020  1.461
 TKY  F74  C73  single    1.335  0.020  1.335
 TKY  C61  C62  aromatic  1.393  0.020  1.393
 TKY  C76  N78  single    1.347  0.020  1.347
 TKY  C45  C46  single    1.514  0.020  1.514
 TKY  C10  N9   single    1.462  0.020  1.462
 TKY  C64  O67  single    1.365  0.020  1.365
 TKY  C64  C63  aromatic  1.388  0.020  1.388
 TKY  O47  C46  single    1.424  0.020  1.424
 TKY  C18  N9   single    1.453  0.020  1.453
 TKY  C18  C19  single    1.533  0.020  1.533
 TKY  O67  C68  single    1.363  0.020  1.363
 TKY  C24  C25  single    1.522  0.020  1.522
 TKY  C24  C23  single    1.519  0.020  1.519
 TKY  C62  C63  aromatic  1.387  0.020  1.387
 TKY  N9   C7   single    1.349  0.020  1.349
 TKY  C25  C26  single    1.508  0.020  1.508
 TKY  C73  C68  aromatic  1.390  0.020  1.390
 TKY  C73  C72  aromatic  1.379  0.020  1.379
 TKY  N21  C19  single    1.341  0.020  1.341
 TKY  N21  C22  single    1.457  0.020  1.457
 TKY  O4   C3   double    1.223  0.020  1.223
 TKY  C19  O20  double    1.220  0.020  1.220
 TKY  C68  C69  aromatic  1.385  0.020  1.385
 TKY  C23  C22  single    1.527  0.020  1.527
 TKY  C26  C31  aromatic  1.397  0.020  1.397
 TKY  C26  C27  aromatic  1.396  0.020  1.396
 TKY  C31  C30  aromatic  1.384  0.020  1.384
 TKY  C1   C2   single    1.526  0.020  1.526
 TKY  C7   O8   double    1.226  0.020  1.226
 TKY  C7   C6   single    1.531  0.020  1.531
 TKY  C72  C71  aromatic  1.383  0.020  1.383
 TKY  C22  C27  single    1.513  0.020  1.513
 TKY  C3   C2   single    1.533  0.020  1.533
 TKY  C3   N5   single    1.343  0.020  1.343
 TKY  C27  C28  aromatic  1.395  0.020  1.395
 TKY  C30  C29  aromatic  1.391  0.020  1.391
 TKY  C6   N5   single    1.445  0.020  1.445
 TKY  C6   C80  single    1.560  0.020  1.560
 TKY  N84  C2   single    1.444  0.020  1.444
 TKY  N84  C85  single    1.449  0.020  1.449
 TKY  C69  C70  aromatic  1.388  0.020  1.388
 TKY  C28  C29  aromatic  1.384  0.020  1.384
 TKY  C71  C70  aromatic  1.380  0.020  1.380
 TKY  C71  F75  single    1.339  0.020  1.339
 TKY  C82  C80  single    1.530  0.020  1.530
 TKY  C80  C83  single    1.530  0.020  1.530
 TKY  C80  C81  single    1.530  0.020  1.530
 TKY  C43  H1   single    0.970  0.020  1.090
 TKY  C43  H2   single    0.970  0.020  1.090
 TKY  C40  H3   single    0.970  0.020  1.090
 TKY  C40  H4   single    0.970  0.020  1.090
 TKY  C36  H5   single    0.970  0.020  1.090
 TKY  C36  H6   single    0.970  0.020  1.090
 TKY  C33  H7   single    0.970  0.020  1.090
 TKY  C33  H8   single    0.970  0.020  1.090
 TKY  C37  H9   single    0.970  0.020  1.090
 TKY  C37  H10  single    0.970  0.020  1.090
 TKY  C34  H11  single    0.970  0.020  1.090
 TKY  C34  H12  single    0.970  0.020  1.090
 TKY  C6   H13  single    0.970  0.020  1.090
 TKY  N5   H14  single    0.860  0.020  1.020
 TKY  C18  H15  single    0.970  0.020  1.090
 TKY  C1   H16  single    0.970  0.020  1.090
 TKY  C1   H17  single    0.970  0.020  1.090
 TKY  C1   H18  single    0.970  0.020  1.090
 TKY  C10  H19  single    0.970  0.020  1.090
 TKY  C10  H20  single    0.970  0.020  1.090
 TKY  C12  H21  single    0.930  0.020  1.080
 TKY  C14  H22  single    0.930  0.020  1.080
 TKY  C15  H23  single    0.930  0.020  1.080
 TKY  C17  H24  single    0.970  0.020  1.090
 TKY  C17  H25  single    0.970  0.020  1.090
 TKY  C2   H26  single    0.970  0.020  1.090
 TKY  C22  H27  single    0.970  0.020  1.090
 TKY  C23  H28  single    0.970  0.020  1.090
 TKY  C23  H29  single    0.970  0.020  1.090
 TKY  C24  H30  single    0.970  0.020  1.090
 TKY  C24  H31  single    0.970  0.020  1.090
 TKY  C25  H32  single    0.970  0.020  1.090
 TKY  C25  H33  single    0.970  0.020  1.090
 TKY  C28  H34  single    0.930  0.020  1.080
 TKY  C29  H35  single    0.930  0.020  1.080
 TKY  C30  H36  single    0.930  0.020  1.080
 TKY  C31  H37  single    0.930  0.020  1.080
 TKY  C39  H38  single    0.970  0.020  1.090
 TKY  C39  H39  single    0.970  0.020  1.090
 TKY  C42  H40  single    0.970  0.020  1.090
 TKY  C42  H41  single    0.970  0.020  1.090
 TKY  C45  H42  single    0.970  0.020  1.090
 TKY  C45  H43  single    0.970  0.020  1.090
 TKY  C46  H44  single    0.970  0.020  1.090
 TKY  C46  H45  single    0.970  0.020  1.090
 TKY  C51  H46  single    0.970  0.020  1.090
 TKY  C51  H47  single    0.970  0.020  1.090
 TKY  C52  H48  single    0.970  0.020  1.090
 TKY  C52  H49  single    0.970  0.020  1.090
 TKY  C53  H50  single    0.970  0.020  1.090
 TKY  C53  H51  single    0.970  0.020  1.090
 TKY  C54  H52  single    0.970  0.020  1.090
 TKY  C55  H53  single    0.970  0.020  1.090
 TKY  C55  H54  single    0.970  0.020  1.090
 TKY  C62  H55  single    0.930  0.020  1.080
 TKY  C63  H56  single    0.930  0.020  1.080
 TKY  C65  H57  single    0.930  0.020  1.080
 TKY  C66  H58  single    0.930  0.020  1.080
 TKY  C69  H59  single    0.930  0.020  1.080
 TKY  C70  H60  single    0.930  0.020  1.080
 TKY  C72  H61  single    0.930  0.020  1.080
 TKY  C81  H62  single    0.970  0.020  1.090
 TKY  C81  H63  single    0.970  0.020  1.090
 TKY  C81  H64  single    0.970  0.020  1.090
 TKY  C82  H65  single    0.970  0.020  1.090
 TKY  C82  H66  single    0.970  0.020  1.090
 TKY  C82  H67  single    0.970  0.020  1.090
 TKY  C83  H68  single    0.970  0.020  1.090
 TKY  C83  H69  single    0.970  0.020  1.090
 TKY  C83  H70  single    0.970  0.020  1.090
 TKY  C85  H71  single    0.970  0.020  1.090
 TKY  C85  H72  single    0.970  0.020  1.090
 TKY  C85  H73  single    0.970  0.020  1.090
 TKY  N21  H74  single    0.860  0.020  1.020
 TKY  N78  H75  single    0.860  0.020  1.020
 TKY  N78  H76  single    0.860  0.020  1.020
 TKY  N79  H77  single    0.890  0.020  1.040
 TKY  N79  H78  single    0.890  0.020  1.040
 TKY  N84  H79  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
 TKY  O49  C48  O47  123.76  3.000
 TKY  O47  C48  N50  111.65  3.000
 TKY  O49  C48  N50  124.54  3.000
 TKY  H2   C43  H1   107.34  3.000
 TKY  H2   C43  O44  106.12  3.000
 TKY  H1   C43  O44  110.83  3.000
 TKY  H2   C43  C42  109.88  3.000
 TKY  H1   C43  C42  108.27  3.000
 TKY  O44  C43  C42  114.19  3.000
 TKY  H4   C40  H3   106.70  3.000
 TKY  H4   C40  O41  110.90  3.000
 TKY  H3   C40  O41  111.04  3.000
 TKY  H4   C40  C39  109.18  3.000
 TKY  H3   C40  C39  109.29  3.000
 TKY  O41  C40  C39  109.66  3.000
 TKY  H6   C36  H5   107.00  3.000
 TKY  H6   C36  O35  111.55  3.000
 TKY  H5   C36  O35  110.70  3.000
 TKY  H6   C36  C37  109.16  3.000
 TKY  H5   C36  C37  108.42  3.000
 TKY  O35  C36  C37  109.91  3.000
 TKY  H8   C33  H7   107.75  3.000
 TKY  H8   C33  O32  110.54  3.000
 TKY  H7   C33  O32  111.19  3.000
 TKY  H8   C33  C34  110.15  3.000
 TKY  H7   C33  C34  108.37  3.000
 TKY  O32  C33  C34  108.82  3.000
 TKY  H10  C37  H9   106.67  3.000
 TKY  H10  C37  O38  111.77  3.000
 TKY  H9   C37  O38  107.58  3.000
 TKY  H10  C37  C36  110.13  3.000
 TKY  H9   C37  C36  107.61  3.000
 TKY  O38  C37  C36  112.77  3.000
 TKY  H12  C34  H11  106.78  3.000
 TKY  H12  C34  O35  112.10  3.000
 TKY  H11  C34  O35  108.54  3.000
 TKY  H12  C34  C33  110.70  3.000
 TKY  H11  C34  C33  107.61  3.000
 TKY  O35  C34  C33  110.90  3.000
 TKY  O8   C7   N9   120.33  3.000
 TKY  O8   C7   C6   118.71  3.000
 TKY  N9   C7   C6   120.95  3.000
 TKY  H13  C6   C80  107.44  3.000
 TKY  H13  C6   N5   106.13  3.000
 TKY  C80  C6   N5   112.11  3.000
 TKY  H13  C6   C7   111.63  3.000
 TKY  C80  C6   C7   112.98  3.000
 TKY  N5   C6   C7   106.38  3.000
 TKY  O32  C13  C14  116.41  3.000
 TKY  O32  C13  C12  123.99  3.000
 TKY  C14  C13  C12  119.60  3.000
 TKY  H14  N5   C3   118.23  3.000
 TKY  H14  N5   C6   116.87  3.000
 TKY  C3   N5   C6   124.51  3.000
 TKY  H15  C18  N9   109.64  3.000
 TKY  H15  C18  C17  108.46  3.000
 TKY  N9   C18  C17  110.84  3.000
 TKY  H15  C18  C19  109.21  3.000
 TKY  N9   C18  C19  110.27  3.000
 TKY  C17  C18  C19  108.38  3.000
 TKY  C17  C16  C15  125.24  3.000
 TKY  C17  C16  C11  115.65  3.000
 TKY  C15  C16  C11  119.07  3.000
 TKY  O20  C19  N21  123.46  3.000
 TKY  O20  C19  C18  122.71  3.000
 TKY  N21  C19  C18  113.75  3.000
 TKY  C31  C26  C27  118.62  3.000
 TKY  C27  C26  C25  121.89  3.000
 TKY  C31  C26  C25  119.48  3.000
 TKY  H18  C1   H17  108.04  3.000
 TKY  H18  C1   H16  108.22  3.000
 TKY  H17  C1   H16  108.21  3.000
 TKY  H18  C1   C2   111.27  3.000
 TKY  H17  C1   C2   110.99  3.000
 TKY  H16  C1   C2   109.99  3.000
 TKY  H20  C10  H19  106.64  3.000
 TKY  H20  C10  N9   109.11  3.000
 TKY  H19  C10  N9   110.54  3.000
 TKY  H20  C10  C11  109.95  3.000
 TKY  H19  C10  C11  110.54  3.000
 TKY  N9   C10  C11  110.00  3.000
 TKY  C12  C11  C10  122.89  3.000
 TKY  C10  C11  C16  115.90  3.000
 TKY  C12  C11  C16  121.20  3.000
 TKY  H21  C12  C11  118.92  3.000
 TKY  H21  C12  C13  121.64  3.000
 TKY  C11  C12  C13  119.43  3.000
 TKY  H22  C14  C15  120.44  3.000
 TKY  H22  C14  C13  119.33  3.000
 TKY  C15  C14  C13  120.21  3.000
 TKY  H23  C15  C14  119.51  3.000
 TKY  H23  C15  C16  120.00  3.000
 TKY  C14  C15  C16  120.48  3.000
 TKY  H25  C17  H24  106.36  3.000
 TKY  H25  C17  C16  111.88  3.000
 TKY  H24  C17  C16  110.76  3.000
 TKY  H25  C17  C18  109.42  3.000
 TKY  H24  C17  C18  108.59  3.000
 TKY  C16  C17  C18  109.73  3.000
 TKY  H26  C2   N84  107.45  3.000
 TKY  H26  C2   C3   109.30  3.000
 TKY  N84  C2   C3   112.78  3.000
 TKY  H26  C2   C1   108.39  3.000
 TKY  N84  C2   C1   110.33  3.000
 TKY  C3   C2   C1   108.50  3.000
 TKY  H27  C22  N21  107.39  3.000
 TKY  H27  C22  C27  108.67  3.000
 TKY  N21  C22  C27  107.74  3.000
 TKY  H27  C22  C23  109.19  3.000
 TKY  C27  C22  C23  112.13  3.000
 TKY  N21  C22  C23  111.57  3.000
 TKY  H29  C23  H28  106.59  3.000
 TKY  H29  C23  C24  111.37  3.000
 TKY  H28  C23  C24  109.77  3.000
 TKY  H29  C23  C22  109.58  3.000
 TKY  H28  C23  C22  108.79  3.000
 TKY  C24  C23  C22  110.62  3.000
 TKY  H31  C24  H30  106.46  3.000
 TKY  H31  C24  C25  110.35  3.000
 TKY  H30  C24  C25  109.77  3.000
 TKY  H31  C24  C23  109.80  3.000
 TKY  H30  C24  C23  110.52  3.000
 TKY  C25  C24  C23  109.88  3.000
 TKY  H33  C25  H32  105.78  3.000
 TKY  H33  C25  C24  108.90  3.000
 TKY  H32  C25  C24  110.78  3.000
 TKY  H33  C25  C26  108.35  3.000
 TKY  H32  C25  C26  109.52  3.000
 TKY  C24  C25  C26  113.21  3.000
 TKY  C28  C27  C22  118.71  3.000
 TKY  C28  C27  C26  119.71  3.000
 TKY  C22  C27  C26  121.54  3.000
 TKY  H34  C28  C29  119.78  3.000
 TKY  H34  C28  C27  119.06  3.000
 TKY  C29  C28  C27  121.16  3.000
 TKY  H35  C29  C30  120.43  3.000
 TKY  H35  C29  C28  120.25  3.000
 TKY  C30  C29  C28  119.32  3.000
 TKY  O4   C3   C2   120.88  3.000
 TKY  C2   C3   N5   115.17  3.000
 TKY  O4   C3   N5   123.94  3.000
 TKY  H36  C30  C31  119.96  3.000
 TKY  H36  C30  C29  120.25  3.000
 TKY  C31  C30  C29  119.79  3.000
 TKY  H37  C31  C30  119.57  3.000
 TKY  H37  C31  C26  119.02  3.000
 TKY  C30  C31  C26  121.41  3.000
 TKY  H39  C39  H38  106.85  3.000
 TKY  H39  C39  O38  108.65  3.000
 TKY  H38  C39  O38  112.06  3.000
 TKY  H39  C39  C40  108.03  3.000
 TKY  H38  C39  C40  109.91  3.000
 TKY  O38  C39  C40  111.16  3.000
 TKY  H41  C42  H40  106.15  3.000
 TKY  H41  C42  O41  111.23  3.000
 TKY  H40  C42  O41  111.27  3.000
 TKY  H41  C42  C43  110.28  3.000
 TKY  H40  C42  C43  108.08  3.000
 TKY  O41  C42  C43  109.74  3.000
 TKY  H43  C45  H42  106.84  3.000
 TKY  H43  C45  O44  107.89  3.000
 TKY  H42  C45  O44  111.84  3.000
 TKY  H43  C45  C46  109.58  3.000
 TKY  H42  C45  C46  108.62  3.000
 TKY  O44  C45  C46  111.92  3.000
 TKY  H45  C46  H44  107.91  3.000
 TKY  H45  C46  O47  108.57  3.000
 TKY  H44  C46  O47  111.02  3.000
 TKY  H45  C46  C45  109.47  3.000
 TKY  H44  C46  C45  112.03  3.000
 TKY  O47  C46  C45  107.78  3.000
 TKY  H47  C51  H46  107.38  3.000
 TKY  H47  C51  N50  109.88  3.000
 TKY  H46  C51  N50  107.72  3.000
 TKY  H47  C51  C52  111.52  3.000
 TKY  H46  C51  C52  109.99  3.000
 TKY  N50  C51  C52  110.24  3.000
 TKY  H49  C52  H48  106.79  3.000
 TKY  H49  C52  C53  109.92  3.000
 TKY  H48  C52  C53  109.91  3.000
 TKY  H49  C52  C51  109.19  3.000
 TKY  H48  C52  C51  109.71  3.000
 TKY  C53  C52  C51  111.21  3.000
 TKY  H51  C53  H50  107.40  3.000
 TKY  H51  C53  C54  109.24  3.000
 TKY  H50  C53  C54  110.00  3.000
 TKY  H51  C53  C52  109.65  3.000
 TKY  H50  C53  C52  110.44  3.000
 TKY  C54  C53  C52  110.07  3.000
 TKY  H52  C54  N56  106.87  3.000
 TKY  H52  C54  C55  108.13  3.000
 TKY  N56  C54  C55  110.36  3.000
 TKY  H52  C54  C53  108.36  3.000
 TKY  C55  C54  C53  110.21  3.000
 TKY  N56  C54  C53  112.74  3.000
 TKY  H54  C55  H53  107.48  3.000
 TKY  H54  C55  N50  108.29  3.000
 TKY  H53  C55  N50  111.37  3.000
 TKY  H54  C55  C54  109.49  3.000
 TKY  H53  C55  C54  111.13  3.000
 TKY  N50  C55  C54  109.02  3.000
 TKY  N79  C57  N56  123.64  3.000
 TKY  N79  C57  C58  130.01  3.000
 TKY  N56  C57  C58  106.31  3.000
 TKY  C76  C58  C59  133.19  3.000
 TKY  C76  C58  C57  122.41  3.000
 TKY  C59  C58  C57  104.02  3.000
 TKY  N60  C59  C61  119.27  3.000
 TKY  C61  C59  C58  129.51  3.000
 TKY  N60  C59  C58  111.21  3.000
 TKY  C66  C61  C62  118.24  3.000
 TKY  C62  C61  C59  120.49  3.000
 TKY  C66  C61  C59  121.25  3.000
 TKY  H55  C62  C63  118.90  3.000
 TKY  H55  C62  C61  119.73  3.000
 TKY  C63  C62  C61  121.36  3.000
 TKY  H56  C63  C64  121.30  3.000
 TKY  H56  C63  C62  119.38  3.000
 TKY  C64  C63  C62  119.31  3.000
 TKY  O67  C64  C65  116.18  3.000
 TKY  O67  C64  C63  123.48  3.000
 TKY  C65  C64  C63  120.32  3.000
 TKY  H57  C65  C66  120.34  3.000
 TKY  H57  C65  C64  119.96  3.000
 TKY  C66  C65  C64  119.70  3.000
 TKY  H58  C66  C65  118.95  3.000
 TKY  H58  C66  C61  119.98  3.000
 TKY  C65  C66  C61  121.06  3.000
 TKY  O67  C68  C73  120.99  3.000
 TKY  C73  C68  C69  118.74  3.000
 TKY  O67  C68  C69  120.14  3.000
 TKY  H59  C69  C70  120.04  3.000
 TKY  H59  C69  C68  119.25  3.000
 TKY  C70  C69  C68  120.71  3.000
 TKY  H60  C70  C71  120.68  3.000
 TKY  H60  C70  C69  120.69  3.000
 TKY  C71  C70  C69  118.63  3.000
 TKY  F75  C71  C72  118.36  3.000
 TKY  F75  C71  C70  119.31  3.000
 TKY  C72  C71  C70  122.33  3.000
 TKY  H61  C72  C73  120.80  3.000
 TKY  H61  C72  C71  121.55  3.000
 TKY  C73  C72  C71  117.65  3.000
 TKY  F74  C73  C72  119.41  3.000
 TKY  C72  C73  C68  121.94  3.000
 TKY  F74  C73  C68  118.65  3.000
 TKY  O77  C76  N78  121.18  3.000
 TKY  N78  C76  C58  117.96  3.000
 TKY  O77  C76  C58  120.85  3.000
 TKY  C83  C80  C82  108.30  3.000
 TKY  C83  C80  C81  108.93  3.000
 TKY  C82  C80  C81  109.08  3.000
 TKY  C81  C80  C6   112.24  3.000
 TKY  C83  C80  C6   108.11  3.000
 TKY  C82  C80  C6   110.09  3.000
 TKY  H64  C81  H63  108.21  3.000
 TKY  H64  C81  H62  107.21  3.000
 TKY  H63  C81  H62  107.12  3.000
 TKY  H64  C81  C80  112.48  3.000
 TKY  H63  C81  C80  112.29  3.000
 TKY  H62  C81  C80  109.26  3.000
 TKY  H67  C82  H66  108.47  3.000
 TKY  H67  C82  H65  107.15  3.000
 TKY  H66  C82  H65  107.36  3.000
 TKY  H67  C82  C80  111.45  3.000
 TKY  H66  C82  C80  112.36  3.000
 TKY  H65  C82  C80  109.85  3.000
 TKY  H70  C83  H69  108.18  3.000
 TKY  H70  C83  H68  107.52  3.000
 TKY  H69  C83  H68  107.70  3.000
 TKY  H70  C83  C80  112.11  3.000
 TKY  H69  C83  C80  111.51  3.000
 TKY  H68  C83  C80  109.65  3.000
 TKY  H74  N21  C22  117.59  3.000
 TKY  H74  N21  C19  118.75  3.000
 TKY  C22  N21  C19  123.32  3.000
 TKY  C55  N50  C51  112.93  3.000
 TKY  C55  N50  C48  122.27  3.000
 TKY  C51  N50  C48  119.02  3.000
 TKY  N60  N56  C57  112.43  3.000
 TKY  C57  N56  C54  127.71  3.000
 TKY  N60  N56  C54  119.72  3.000
 TKY  N56  N60  C59  106.03  3.000
 TKY  H76  N78  H75  116.95  3.000
 TKY  H76  N78  C76  122.49  3.000
 TKY  H75  N78  C76  118.93  3.000
 TKY  H79  N84  C85  109.74  3.000
 TKY  H79  N84  C2   109.10  3.000
 TKY  C85  N84  C2   113.88  3.000
 TKY  C10  N9   C18  117.92  3.000
 TKY  C18  N9   C7   115.74  3.000
 TKY  C10  N9   C7   126.35  3.000
 TKY  C13  O32  C33  119.59  3.000
 TKY  C34  O35  C36  116.80  3.000
 TKY  C39  O38  C37  117.68  3.000
 TKY  C42  O41  C40  112.88  3.000
 TKY  C45  O44  C43  116.13  3.000
 TKY  C46  O47  C48  119.93  3.000
 TKY  C68  O67  C64  119.91  3.000
 TKY  H78  N79  H77  113.90  3.000
 TKY  H78  N79  C57  118.97  3.000
 TKY  H77  N79  C57  112.99  3.000
 TKY  H73  C85  H72  107.48  3.000
 TKY  H73  C85  H71  107.45  3.000
 TKY  H72  C85  H71  107.43  3.000
 TKY  H73  C85  N84  115.06  3.000
 TKY  H72  C85  N84  109.67  3.000
 TKY  H71  C85  N84  109.47  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
 TKY  CONST_01   C16  C15  C14  C13     0.00   0.0  0
 TKY  CONST_02   C16  C11  C12  C13     0.00   0.0  0
 TKY  CONST_03   C29  C30  C31  C26     0.00   0.0  0
 TKY  CONST_04   C29  C28  C27  C26     0.00   0.0  0
 TKY  CONST_05   C14  C15  C16  C11     0.00   0.0  0
 TKY  CONST_06   C14  C13  C12  C11     0.00   0.0  0
 TKY  CONST_07   C15  C14  C13  C12     0.00   0.0  0
 TKY  CONST_08   C15  C16  C11  C12     0.00   0.0  0
 TKY  CONST_09   C30  C31  C26  C27     0.00   0.0  0
 TKY  CONST_10   C30  C29  C28  C27     0.00   0.0  0
 TKY  CONST_11   C31  C26  C27  C28     0.00   0.0  0
 TKY  CONST_12   C31  C30  C29  C28     0.00   0.0  0
 TKY  CONST_13   C59  N60  N56  C57     0.00   0.0  0
 TKY  CONST_14   N60  C59  C58  C57     0.00   0.0  0
 TKY  CONST_15   C61  C59  C58  C57   180.00   0.0  0
 TKY  CONST_16   N60  N56  C57  C58     0.00   0.0  0
 TKY  CONST_17   N56  N60  C59  C58     0.00   0.0  0
 TKY  CONST_20   N56  C57  C58  C59     0.00   0.0  0
 TKY  CONST_21   C65  C66  C61  C59   180.00   0.0  0
 TKY  CONST_22   C63  C62  C61  C59   180.00   0.0  0
 TKY  CONST_23   C64  C65  C66  C61     0.00   0.0  0
 TKY  CONST_24   N56  N60  C59  C61   180.00   0.0  0
 TKY  CONST_25   C64  C63  C62  C61     0.00   0.0  0
 TKY  CONST_26   C65  C66  C61  C62     0.00   0.0  0
 TKY  CONST_28   C65  C64  C63  C62     0.00   0.0  0
 TKY  CONST_29   C66  C65  C64  C63     0.00   0.0  0
 TKY  CONST_30   C66  C61  C62  C63     0.00   0.0  0
 TKY  CONST_32   C71  C72  C73  C68     0.00   0.0  0
 TKY  CONST_33   C71  C70  C69  C68     0.00   0.0  0
 TKY  CONST_34   C72  C73  C68  C69     0.00   0.0  0
 TKY  CONST_35   C72  C71  C70  C69     0.00   0.0  0
 TKY  CONST_36   C73  C68  C69  C70     0.00   0.0  0
 TKY  CONST_37   C73  C72  C71  C70     0.00   0.0  0
 TKY  CONST_38   C59  N60  N56  C54   180.00   0.0  0
 TKY  CONST_39   C58  C57  N56  C54   180.00   0.0  0
 TKY  CONST_40   O32  C13  C12  C11   180.00   0.0  0
 TKY  CONST_41   O32  C13  C14  C15   180.00   0.0  0
 TKY  CONST_42   N79  C57  N56  C54     0.00   0.0  0
 TKY  CONST_43   N79  C57  C58  C59   180.00   0.0  0
 TKY  CONST_44   C76  C58  C59  C61     0.00   0.0  0
 TKY  CONST_45   O67  C64  C63  C62   180.00   0.0  0
 TKY  CONST_46   O67  C64  C65  C66   180.00   0.0  0
 TKY  CONST_47   F74  C73  C68  C69   180.00   0.0  0
 TKY  CONST_48   F75  C71  C70  C69   180.00   0.0  0
 TKY  CONST_49   O67  C68  C69  C70   180.00   0.0  0
 TKY  CONST_50   F74  C73  C72  C71   180.00   0.0  0
 TKY  CONST_51   O67  C68  C73  C72   180.00   0.0  0
 TKY  CONST_52   F75  C71  C72  C73   180.00   0.0  0
 TKY  CONST_53   N56  C57  C58  C76   180.00   0.0  0
 TKY  CONST_54   N60  C59  C58  C76   180.00   0.0  0
 TKY  CONST_55   N79  C57  N56  N60   180.00   0.0  0
 TKY  CONST_56   H23  C15  C14  C13   180.00   0.0  0
 TKY  CONST_57   H22  C14  C15  C16   180.00   0.0  0
 TKY  CONST_58   H21  C12  C11  C16   180.00   0.0  0
 TKY  CONST_59   H36  C30  C31  C26   180.00   0.0  0
 TKY  CONST_60   H34  C28  C27  C26   180.00   0.0  0
 TKY  CONST_61   H21  C12  C11  C10     0.00   0.0  0
 TKY  CONST_62   H23  C15  C16  C11   180.00   0.0  0
 TKY  CONST_63   H22  C14  C13  C12   180.00   0.0  0
 TKY  CONST_64   H21  C12  C13  C14   180.00   0.0  0
 TKY  CONST_65   H23  C15  C16  C17     0.00   0.0  0
 TKY  CONST_66   H34  C28  C27  C22     0.00   0.0  0
 TKY  CONST_67   H37  C31  C26  C25     0.00   0.0  0
 TKY  CONST_68   H37  C31  C26  C27   180.00   0.0  0
 TKY  CONST_69   H35  C29  C28  C27   180.00   0.0  0
 TKY  CONST_70   H36  C30  C29  C28   180.00   0.0  0
 TKY  CONST_71   H37  C31  C30  C29   180.00   0.0  0
 TKY  CONST_72   H34  C28  C29  C30   180.00   0.0  0
 TKY  CONST_73   H35  C29  C30  C31   180.00   0.0  0
 TKY  CONST_74   H58  C66  C61  C59     0.00   0.0  0
 TKY  CONST_75   H55  C62  C61  C59     0.00   0.0  0
 TKY  CONST_76   H57  C65  C66  C61   180.00   0.0  0
 TKY  CONST_77   H56  C63  C62  C61   180.00   0.0  0
 TKY  CONST_78   H58  C66  C61  C62   180.00   0.0  0
 TKY  CONST_79   H57  C65  C64  C63   180.00   0.0  0
 TKY  CONST_80   H58  C66  C65  C64   180.00   0.0  0
 TKY  CONST_81   H55  C62  C63  C64   180.00   0.0  0
 TKY  CONST_82   H56  C63  C64  C65   180.00   0.0  0
 TKY  CONST_83   H55  C62  C61  C66   180.00   0.0  0
 TKY  CONST_84   H61  C72  C73  C68   180.00   0.0  0
 TKY  CONST_85   H60  C70  C69  C68   180.00   0.0  0
 TKY  CONST_86   H61  C72  C71  C70   180.00   0.0  0
 TKY  CONST_87   H59  C69  C70  C71   180.00   0.0  0
 TKY  CONST_88   H60  C70  C71  C72   180.00   0.0  0
 TKY  CONST_89   H59  C69  C68  C73   180.00   0.0  0
 TKY  CONST_90   C10  N9   C7   C6      0.00   0.0  0
 TKY  CONST_91   C18  N9   C7   C6    180.00   0.0  0
 TKY  CONST_92   O8   C7   N9   C18     0.00   0.0  0
 TKY  CONST_93   C22  N21  C19  C18   180.00   0.0  0
 TKY  CONST_94   O8   C7   N9   C10   180.00   0.0  0
 TKY  CONST_95   H77  N79  C57  C58     0.00   0.0  0
 TKY  CONST_97   H77  N79  C57  N56   180.00   0.0  0
 TKY  CONST_99   O20  C19  N21  C22     0.00   0.0  0
 TKY  CONST_100  H74  N21  C19  C18     0.00   0.0  0
 TKY  CONST_101  H75  N78  C76  C58   180.00   0.0  0
 TKY  CONST_102  H76  N78  C76  C58     0.00   0.0  0
 TKY  CONST_103  O4   C3   N5   C6      0.00   0.0  0
 TKY  CONST_104  C2   C3   N5   C6    180.00   0.0  0
 TKY  CONST_105  H14  N5   C3   C2      0.00   0.0  0
 TKY  CONST_106  H74  N21  C19  O20   180.00   0.0  0
 TKY  CONST_107  H14  N5   C3   O4    180.00   0.0  0
 TKY  CONST_108  H75  N78  C76  O77     0.00   0.0  0
 TKY  CONST_109  H76  N78  C76  O77   180.00   0.0  0
 TKY  Var_01     C15  C16  C17  C18   128.46  30.0  1
 TKY  Var_02     C11  C16  C17  C18   -48.98  30.0  1
 TKY  Var_03     C11  C10  N9   C18   -44.58  30.0  1
 TKY  Var_04     N9   C10  C11  C16    47.96  30.0  1
 TKY  Var_05     C23  C24  C25  C26    46.77  30.0  1
 TKY  Var_06     N9   C10  C11  C12  -130.91  30.0  1
 TKY  Var_07     C25  C24  C23  C22   -63.70  30.0  1
 TKY  Var_08     C31  C26  C25  C24   163.78  30.0  1
 TKY  Var_09     C27  C26  C25  C24   -17.60  30.0  1
 TKY  Var_10     C54  C53  C52  C51    52.89  30.0  1
 TKY  Var_11     C54  C55  N50  C51   -61.69  30.0  1
 TKY  Var_12     C55  N50  C51  C52    59.81  30.0  1
 TKY  Var_13     N50  C51  C52  C53   -54.37  30.0  1
 TKY  Var_14     C52  C51  N50  C48   -94.03  30.0  1
 TKY  Var_15     C54  C55  N50  C48    91.19  30.0  1
 TKY  Var_16     C11  C10  N9   C7    135.74  30.0  1
 TKY  Var_17     C68  O67  C64  C63   -22.50  30.0  2
 TKY  Var_18     C73  C68  O67  C64   -64.90  30.0  2
 TKY  Var_19     C69  C68  O67  C64   119.21  30.0  2
 TKY  Var_20     C68  O67  C64  C65   159.26  30.0  2
 TKY  Var_21     H19  C10  N9   C18  -166.93  30.0  1
 TKY  Var_22     H20  C10  N9   C18    76.11  30.0  1
 TKY  Var_23     H19  C10  C11  C16   170.31  30.0  1
 TKY  Var_24     H20  C10  C11  C16   -72.22  30.0  1
 TKY  Var_25     H30  C24  C25  C26   168.51  30.0  1
 TKY  Var_26     H31  C24  C25  C26   -74.45  30.0  1
 TKY  Var_27     H24  C17  C16  C11    70.89  30.0  1
 TKY  Var_28     H25  C17  C16  C11  -170.63  30.0  1
 TKY  Var_29     H19  C10  C11  C12    -8.56  30.0  1
 TKY  Var_30     H20  C10  C11  C12   108.92  30.0  1
 TKY  Var_31     H24  C17  C16  C15  -111.66  30.0  1
 TKY  Var_32     H25  C17  C16  C15     6.82  30.0  1
 TKY  Var_33     H30  C24  C23  C22   175.00  30.0  1
 TKY  Var_34     H31  C24  C23  C22    57.85  30.0  1
 TKY  Var_35     H32  C25  C24  C23   170.25  30.0  1
 TKY  Var_36     H33  C25  C24  C23   -73.82  30.0  1
 TKY  Var_37     H28  C23  C24  C25    56.37  30.0  1
 TKY  Var_38     H29  C23  C24  C25   174.18  30.0  1
 TKY  Var_39     H32  C25  C26  C27  -141.76  30.0  1
 TKY  Var_40     H33  C25  C26  C27   103.31  30.0  1
 TKY  Var_41     H32  C25  C26  C31    39.61  30.0  1
 TKY  Var_42     H33  C25  C26  C31   -75.32  30.0  1
 TKY  Var_43     H50  C53  C52  C51   174.54  30.0  1
 TKY  Var_44     H51  C53  C52  C51   -67.30  30.0  1
 TKY  Var_45     H53  C55  N50  C51   175.33  30.0  1
 TKY  Var_46     H54  C55  N50  C51    57.36  30.0  1
 TKY  Var_47     H46  C51  C52  C53    64.27  30.0  1
 TKY  Var_48     H47  C51  C52  C53  -176.72  30.0  1
 TKY  Var_49     H48  C52  C53  C54   174.58  30.0  1
 TKY  Var_50     H49  C52  C53  C54   -68.15  30.0  1
 TKY  Var_51     H46  C51  N50  C55   -60.20  30.0  1
 TKY  Var_52     H47  C51  N50  C55  -176.88  30.0  1
 TKY  Var_53     H48  C52  C51  N50  -176.18  30.0  1
 TKY  Var_54     H49  C52  C51  N50    67.10  30.0  1
 TKY  Var_55     C14  C13  O32  C33  -166.44  30.0  2
 TKY  Var_56     C12  C13  O32  C33    12.64  30.0  2
 TKY  Var_57     O49  C48  N50  C51   -11.52  30.0  2
 TKY  Var_58     O47  C48  N50  C51   170.94  30.0  2
 TKY  Var_59     O49  C48  N50  C55  -162.83  30.0  2
 TKY  Var_60     O47  C48  N50  C55    19.63  30.0  2
 TKY  Var_61     O77  C76  C58  C57    18.49  30.0  2
 TKY  Var_62     N78  C76  C58  C57  -160.40  30.0  2
 TKY  Var_63     O77  C76  C58  C59  -169.73  30.0  2
 TKY  Var_64     N78  C76  C58  C59    11.38  30.0  2
 TKY  Var_65     H46  C51  N50  C48   145.95  30.0  1
 TKY  Var_66     H47  C51  N50  C48    29.27  30.0  1
 TKY  Var_67     H53  C55  N50  C48   -31.79  30.0  1
 TKY  Var_68     H54  C55  N50  C48  -149.76  30.0  1
 TKY  Var_69     H19  C10  N9   C7     13.39  30.0  1
 TKY  Var_70     H20  C10  N9   C7   -103.57  30.0  1
 TKY  Var_71     C13  O32  C33  C34   151.98  30.0  2
 TKY  Var_72     N50  C48  O47  C46  -163.45  30.0  1
 TKY  Var_73     H7   C33  O32  C13    32.69  30.0  3
 TKY  Var_74     H8   C33  O32  C13   -86.93  30.0  3
 TKY  Var_75     C45  C46  O47  C48   124.21  30.0  3
 TKY  Var_76     C40  O41  C42  C43  -168.53  30.0  3
 TKY  Var_77     C46  C45  O44  C43  -108.44  30.0  3
 TKY  Var_78     C37  O38  C39  C40  -109.00  30.0  1
 TKY  Var_79     C39  O38  C37  C36   -96.85  30.0  3
 TKY  Var_80     C33  C34  O35  C36   105.41  30.0  3
 TKY  Var_81     C34  O35  C36  C37  -152.58  30.0  3
 TKY  Var_82     C42  O41  C40  C39  -170.12  30.0  2
 TKY  Var_83     C45  O44  C43  C42    71.51  30.0  3
 TKY  Var_84     O49  C48  O47  C46    18.99  30.0  1
 TKY  Var_85     O35  C34  C33  O32   -70.44  30.0  1
 TKY  Var_86     O38  C37  C36  O35    71.81  30.0  3
 TKY  Var_87     O41  C40  C39  O38    70.31  30.0  3
 TKY  Var_88     O44  C43  C42  O41    63.27  30.0  2
 TKY  Var_89     O47  C46  C45  O44   -60.12  30.0  3
 TKY  Var_90     H44  C46  O47  C48     1.17  30.0  3
 TKY  Var_91     H45  C46  O47  C48  -117.30  30.0  3
 TKY  Var_92     H42  C45  O44  C43    13.71  30.0  3
 TKY  Var_93     H43  C45  O44  C43   130.93  30.0  3
 TKY  Var_94     H40  C42  O41  C40    71.91  30.0  2
 TKY  Var_95     H41  C42  O41  C40   -46.22  30.0  2
 TKY  Var_96     H11  C34  O35  C36  -136.58  30.0  3
 TKY  Var_97     H12  C34  O35  C36   -18.88  30.0  3
 TKY  Var_98     H38  C39  O38  C37    14.43  30.0  3
 TKY  Var_99     H39  C39  O38  C37   132.25  30.0  3
 TKY  Var_100    H5   C36  O35  C34    87.67  30.0  2
 TKY  Var_101    H6   C36  O35  C34   -31.36  30.0  2
 TKY  Var_102    H65  C82  C80  C6    179.94  30.0  3
 TKY  Var_103    H66  C82  C80  C6    -60.63  30.0  3
 TKY  Var_104    H67  C82  C80  C6     61.35  30.0  3
 TKY  Var_105    H68  C83  C80  C6   -176.28  30.0  3
 TKY  Var_106    H69  C83  C80  C6    -57.09  30.0  3
 TKY  Var_107    H70  C83  C80  C6     64.38  30.0  3
 TKY  Var_108    H62  C81  C80  C6   -174.80  30.0  3
 TKY  Var_109    H63  C81  C80  C6    -56.10  30.0  3
 TKY  Var_110    H64  C81  C80  C6     66.26  30.0  3
 TKY  Var_111    H71  C85  N84  C2    179.24  30.0  3
 TKY  Var_112    H72  C85  N84  C2    -63.13  30.0  3
 TKY  Var_113    H73  C85  N84  C2     58.15  30.0  3
 TKY  Var_114    H9   C37  O38  C39   144.65  30.0  1
 TKY  Var_115    H10  C37  O38  C39    27.87  30.0  1
 TKY  Var_116    H3   C40  O41  C42   -49.23  30.0  3
 TKY  Var_117    H4   C40  O41  C42    69.23  30.0  3
 TKY  Var_118    H1   C43  O44  C45   -51.08  30.0  2
 TKY  Var_119    H2   C43  O44  C45  -167.30  30.0  2
 TKY  Var_120    H65  C82  C80  C81   -56.49  30.0  3
 TKY  Var_121    H66  C82  C80  C81    62.94  30.0  3
 TKY  Var_122    H67  C82  C80  C81  -175.08  30.0  3
 TKY  Var_123    H68  C83  C80  C81    61.50  30.0  3
 TKY  Var_124    H69  C83  C80  C81  -179.32  30.0  3
 TKY  Var_125    H70  C83  C80  C81   -57.84  30.0  3
 TKY  Var_126    H68  C83  C80  C82   -57.01  30.0  3
 TKY  Var_127    H69  C83  C80  C82    62.17  30.0  3
 TKY  Var_128    H70  C83  C80  C82  -176.36  30.0  3
 TKY  Var_129    H62  C81  C80  C82    62.92  30.0  3
 TKY  Var_130    H63  C81  C80  C82  -178.38  30.0  3
 TKY  Var_131    H64  C81  C80  C82   -56.02  30.0  3
 TKY  Var_132    H65  C82  C80  C83    61.93  30.0  3
 TKY  Var_133    H66  C82  C80  C83  -178.64  30.0  3
 TKY  Var_134    H67  C82  C80  C83   -56.66  30.0  3
 TKY  Var_135    H62  C81  C80  C83   -55.11  30.0  3
 TKY  Var_136    H63  C81  C80  C83    63.60  30.0  3
 TKY  Var_137    H64  C81  C80  C83  -174.05  30.0  3
 TKY  Var_138    H11  C34  C33  O32   170.99  30.0  1
 TKY  Var_139    H12  C34  C33  O32    54.65  30.0  1
 TKY  Var_140    H9   C37  C36  O35  -169.71  30.0  3
 TKY  Var_141    H10  C37  C36  O35   -53.80  30.0  3
 TKY  Var_142    H7   C33  C34  O35    50.60  30.0  3
 TKY  Var_143    H8   C33  C34  O35   168.24  30.0  3
 TKY  Var_144    H5   C36  C37  O38  -167.07  30.0  1
 TKY  Var_145    H6   C36  C37  O38   -50.84  30.0  1
 TKY  Var_146    H3   C40  C39  O38   -51.63  30.0  3
 TKY  Var_147    H4   C40  C39  O38  -168.00  30.0  3
 TKY  Var_148    H1   C43  C42  O41  -172.76  30.0  2
 TKY  Var_149    H2   C43  C42  O41   -55.82  30.0  2
 TKY  Var_150    H38  C39  C40  O41   -54.34  30.0  1
 TKY  Var_151    H39  C39  C40  O41  -170.57  30.0  1
 TKY  Var_152    H40  C42  C43  O44  -175.23  30.0  3
 TKY  Var_153    H41  C42  C43  O44   -59.60  30.0  3
 TKY  Var_154    H44  C46  C45  O44    62.30  30.0  3
 TKY  Var_155    H45  C46  C45  O44  -178.04  30.0  3
 TKY  Var_156    H42  C45  C46  O47   175.91  30.0  2
 TKY  Var_157    H43  C45  C46  O47    59.52  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
 TKY  chir_01  C6   C7   N5   C80  negativ
 TKY  chir_02  C18  N9   C19  C17  positiv
 TKY  chir_03  C2   N84  C1   C3   negativ
 TKY  chir_04  C22  N21  C23  C27  positiv
 TKY  chir_05  C54  C53  N56  C55  negativ

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
 TKY  plan-1   C54  0.020
 TKY  plan-1   C57  0.020
 TKY  plan-1   C58  0.020
 TKY  plan-1   C59  0.020
 TKY  plan-1   C61  0.020
 TKY  plan-1   C76  0.020
 TKY  plan-1   N56  0.020
 TKY  plan-1   N60  0.020
 TKY  plan-1   N79  0.020
 TKY  plan-2   C57  0.020
 TKY  plan-2   H77  0.020
 TKY  plan-2   H78  0.020
 TKY  plan-2   N79  0.020
 TKY  plan-3   C48  0.020
 TKY  plan-3   N50  0.020
 TKY  plan-3   O47  0.020
 TKY  plan-3   O49  0.020
 TKY  plan-4   C13  0.020
 TKY  plan-4   C16  0.020
 TKY  plan-4   C10  0.020
 TKY  plan-4   C11  0.020
 TKY  plan-4   C12  0.020
 TKY  plan-4   C14  0.020
 TKY  plan-4   C15  0.020
 TKY  plan-4   C17  0.020
 TKY  plan-4   O32  0.020
 TKY  plan-4   H21  0.020
 TKY  plan-4   H22  0.020
 TKY  plan-4   H23  0.020
 TKY  plan-5   C26  0.020
 TKY  plan-5   C22  0.020
 TKY  plan-5   C25  0.020
 TKY  plan-5   C27  0.020
 TKY  plan-5   C28  0.020
 TKY  plan-5   C29  0.020
 TKY  plan-5   C30  0.020
 TKY  plan-5   C31  0.020
 TKY  plan-5   H34  0.020
 TKY  plan-5   H35  0.020
 TKY  plan-5   H36  0.020
 TKY  plan-5   H37  0.020
 TKY  plan-6   C59  0.020
 TKY  plan-6   C61  0.020
 TKY  plan-6   C62  0.020
 TKY  plan-6   C63  0.020
 TKY  plan-6   C64  0.020
 TKY  plan-6   C65  0.020
 TKY  plan-6   C66  0.020
 TKY  plan-6   O67  0.020
 TKY  plan-6   H55  0.020
 TKY  plan-6   H56  0.020
 TKY  plan-6   H57  0.020
 TKY  plan-6   H58  0.020
 TKY  plan-7   C68  0.020
 TKY  plan-7   C69  0.020
 TKY  plan-7   C70  0.020
 TKY  plan-7   C71  0.020
 TKY  plan-7   C72  0.020
 TKY  plan-7   C73  0.020
 TKY  plan-7   F74  0.020
 TKY  plan-7   F75  0.020
 TKY  plan-7   O67  0.020
 TKY  plan-7   H59  0.020
 TKY  plan-7   H60  0.020
 TKY  plan-7   H61  0.020
 TKY  plan-8   C7   0.020
 TKY  plan-8   C6   0.020
 TKY  plan-8   C18  0.020
 TKY  plan-8   C10  0.020
 TKY  plan-8   N9   0.020
 TKY  plan-8   O8   0.020
 TKY  plan-9   C18  0.020
 TKY  plan-9   C19  0.020
 TKY  plan-9   C22  0.020
 TKY  plan-9   N21  0.020
 TKY  plan-9   O20  0.020
 TKY  plan-9   H74  0.020
 TKY  plan-10  C6   0.020
 TKY  plan-10  N5   0.020
 TKY  plan-10  C2   0.020
 TKY  plan-10  C3   0.020
 TKY  plan-10  O4   0.020
 TKY  plan-10  H14  0.020
 TKY  plan-11  C58  0.020
 TKY  plan-11  C76  0.020
 TKY  plan-11  N78  0.020
 TKY  plan-11  O77  0.020
 TKY  plan-11  H75  0.020
 TKY  plan-11  H76  0.020

