# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 18:27:10 2022
#   Inital geometry file: a 220 line input string
#   Ligand name: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N1CCC[C@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3
#
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
 TK5  TK5  5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide  ligand  92  47  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TK5
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
 TK5  N1   N  NH1   0  -0.640   1.1519   -6.2530  -14.5698
 TK5  C7   C  CH2   0  -0.450   2.6922   -9.7012  -14.4417
 TK5  C8   C  CH2   0  -0.458   2.6094   -8.1876  -14.2931
 TK5  N2   N  N     0  -0.578   0.9305   -9.6120  -16.1770
 TK5  C9   C  CH2   0  -0.439   0.5443   -3.6023  -12.6126
 TK5  O1   O  OS    0  -0.663  -1.4562   -9.8822  -16.8664
 TK5  C1   C  CH1   0  -0.196   0.2980   -4.0455  -14.0617
 TK5  C5   C  CH3   0  -0.804  -0.9217  -10.7517  -14.4596
 TK5  C6   C  CH2   0  -0.312   2.2515  -10.1363  -15.8310
 TK5  N3   N  NH1   0  -0.656  -5.4173    0.0538  -19.2508
 TK5  C4   C  CH2   0  -0.302   0.7922   -8.1709  -16.0307
 TK5  O4   O  O     0  -0.507  -5.2736   -2.0310  -20.0907
 TK5  C3   C  CH1   0  -0.081   1.2079   -7.6952  -14.6351
 TK5  O3   O  O     0  -0.482  -0.9502   -6.0643  -13.7525
 TK5  C2   C  C     0   0.558   0.0975   -5.5560  -14.1242
 TK5  N4   N  NH2   0  -0.846  -4.4421   -2.3435  -22.8415
 TK5  C24  C  C     0   0.552  -5.1716   -0.8145  -20.2546
 TK5  C25  C  CR5   0  -0.333  -4.7963   -0.2493  -21.5430
 TK5  C33  C  CR15  0  -0.066  -4.6089    1.0879  -21.9632
 TK5  N6   N  N     0  -0.290  -4.2611    1.1704  -23.2175
 TK5  N5   N  NR5   0  -0.459  -4.2163   -0.1148  -23.6574
 TK5  C27  C  CR6   0   0.319  -3.8190   -0.3887  -24.9847
 TK5  C32  C  CR16  0  -0.302  -4.6552   -1.1087  -25.8284
 TK5  C31  C  CR16  0  -0.253  -4.2464   -1.3824  -27.1266
 TK5  C30  C  CR16  0  -0.246  -3.0212   -0.9196  -27.5853
 TK5  C29  C  CR16  0  -0.254  -2.1989   -0.1837  -26.7409
 TK5  C28  C  CR16  0  -0.265  -2.5905    0.0779  -25.4371
 TK5  C26  C  CR5   0   0.607  -4.5181   -1.0044  -22.6860
 TK5  C22  C  CR6   0   0.123  -4.4550   -0.9066  -17.2003
 TK5  C19  C  CR16  0  -0.281  -4.3121   -2.2506  -16.8803
 TK5  C18  C  CR16  0  -0.278  -3.1621   -2.7148  -16.2575
 TK5  C21  C  CR16  0  -0.280  -3.4171   -0.0318  -16.8842
 TK5  C20  C  CR16  0  -0.256  -2.2638   -0.4909  -16.2745
 TK5  C17  C  CR6   0  -0.049  -2.1247   -1.8394  -15.9479
 TK5  O    O  O     0  -0.482   0.1965   -1.6528  -15.5141
 TK5  N    N  NH1   0  -0.656  -0.8799   -3.4246  -14.6224
 TK5  C10  C  CH2   0  -0.434   1.7885   -4.2024  -11.9612
 TK5  C11  C  CH1   0  -0.237   3.1149   -3.9340  -12.6739
 TK5  C16  C  CH2   0  -0.411   4.2597   -4.6455  -11.9529
 TK5  C15  C  CH2   0  -0.429   5.5995   -4.4151  -12.6433
 TK5  C14  C  CH2   0  -0.427   5.8996   -2.9266  -12.7829
 TK5  C13  C  CH2   0  -0.426   4.7649   -2.2064  -13.5025
 TK5  C12  C  CH2   0  -0.417   3.4227   -2.4437  -12.8163
 TK5  S    S  S     0   1.347  -0.3954  -10.5798  -16.1541
 TK5  O2   O  OS    0  -0.663   0.0253  -11.8928  -16.6197
 TK5  H1   H  HNH1  0   0.410   1.9481   -5.7475  -14.9275
 TK5  H2   H  HCH2  0   0.253   3.7162  -10.0403  -14.2744
 TK5  H3   H  HCH2  0   0.237   2.0720  -10.1857  -13.6824
 TK5  H4   H  HCH2  0   0.260   2.8703   -7.8838  -13.2772
 TK5  H5   H  HCH2  0   0.231   3.3337   -7.7149  -14.9670
 TK5  H6   H  HCH2  0   0.246   0.6044   -2.5117  -12.6090
 TK5  H7   H  HCH2  0   0.241  -0.3354   -3.8613  -12.0177
 TK5  H8   H  HCH1  0   0.273   1.1456   -3.7496  -14.6818
 TK5  H9   H  HCH3  0   0.302  -1.7932  -11.4048  -14.4429
 TK5  H10  H  HCH3  0   0.289  -0.1197  -11.1917  -13.8712
 TK5  H11  H  HCH3  0   0.288  -1.1889   -9.7754  -14.0608
 TK5  H12  H  HCH2  0   0.253   2.9524   -9.7498  -16.5769
 TK5  H13  H  HCH2  0   0.277   2.2556  -11.2196  -15.9269
 TK5  H14  H  HNH1  0   0.406  -5.2696    1.0390  -19.3911
 TK5  H15  H  HCH2  0   0.281  -0.2292   -7.8646  -16.2477
 TK5  H16  H  HCH2  0   0.255   1.4369   -7.6961  -16.7779
 TK5  H17  H  HCH1  0   0.261   0.5047   -8.0905  -13.8987
 TK5  H18  H  HNH2  0   0.404  -4.8594   -2.8795  -22.0973
 TK5  H19  H  HNH2  0   0.403  -4.5320   -2.7408  -23.7619
 TK5  H20  H  HCR5  0   0.264  -4.7246    1.9934  -21.3842
 TK5  H21  H  HCR6  0   0.285  -5.6267   -1.4410  -25.4828
 TK5  H22  H  HCR6  0   0.266  -4.8959   -1.9463  -27.7827
 TK5  H23  H  HCR6  0   0.264  -2.7089   -1.1276  -28.6001
 TK5  H24  H  HCR6  0   0.265  -1.2439    0.1812  -27.0950
 TK5  H25  H  HCR6  0   0.271  -1.9485    0.6396  -24.7715
 TK5  H26  H  HCH2  0   0.275  -6.0973    0.4573  -17.3593
 TK5  H27  H  HCH2  0   0.263  -6.4614   -1.1640  -17.9169
 TK5  H28  H  HCR6  0   0.255  -5.1017   -2.9487  -17.1281
 TK5  H29  H  HCR6  0   0.256  -3.0767   -3.7752  -16.0552
 TK5  H30  H  HCR6  0   0.256  -3.5095    1.0216  -17.1218
 TK5  H31  H  HCR6  0   0.256  -1.4659    0.2033  -16.0469
 TK5  H32  H  HNH1  0   0.403  -1.7689   -3.8372  -14.3851
 TK5  H33  H  HCH2  0   0.229   1.8571   -3.8085  -10.9422
 TK5  H34  H  HCH2  0   0.227   1.6613   -5.2842  -11.8487
 TK5  H35  H  HCH1  0   0.200   3.0703   -4.3556  -13.6863
 TK5  H36  H  HCH2  0   0.205   4.3139   -4.2812  -10.9199
 TK5  H37  H  HCH2  0   0.224   4.0471   -5.7176  -11.8934
 TK5  H38  H  HCH2  0   0.206   5.5740   -4.8734  -13.6381
 TK5  H39  H  HCH2  0   0.223   6.3991   -4.9155  -12.0915
 TK5  H40  H  HCH2  0   0.223   6.8419   -2.7771  -13.3160
 TK5  H41  H  HCH2  0   0.206   6.0338   -2.4897  -11.7870
 TK5  H42  H  HCH2  0   0.207   4.7067   -2.5663  -14.5356
 TK5  H43  H  HCH2  0   0.224   4.9714   -1.1348  -13.5604
 TK5  H44  H  HCH2  0   0.205   3.4343   -1.9850  -11.8200
 TK5  H45  H  HCH2  0   0.225   2.6326   -1.9409  -13.3809
 TK5  C    C  C     0   0.535  -0.8348   -2.2897  -15.3418
 TK5  C23  C  CH2   0  -0.384  -5.6888   -0.3946  -17.9031

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
 TK5  C30  C31  aromatic  1.388  0.020  1.388
 TK5  C30  C29  aromatic  1.390  0.020  1.390
 TK5  C31  C32  aromatic  1.388  0.020  1.388
 TK5  C29  C28  aromatic  1.386  0.020  1.386
 TK5  C32  C27  aromatic  1.389  0.020  1.389
 TK5  C28  C27  aromatic  1.390  0.020  1.390
 TK5  C27  N5   single    1.412  0.020  1.412
 TK5  N4   C26  single    1.350  0.020  1.350
 TK5  N5   C26  aromatic  1.351  0.020  1.351
 TK5  N5   N6   aromatic  1.359  0.020  1.359
 TK5  C26  C25  aromatic  1.398  0.020  1.398
 TK5  N6   C33  aromatic  1.304  0.020  1.304
 TK5  C25  C33  aromatic  1.414  0.020  1.414
 TK5  C25  C24  single    1.456  0.020  1.456
 TK5  O4   C24  double    1.232  0.020  1.232
 TK5  C24  N3   single    1.350  0.020  1.350
 TK5  N3   C23  single    1.446  0.020  1.446
 TK5  C23  C22  single    1.509  0.020  1.509
 TK5  C21  C22  aromatic  1.394  0.020  1.394
 TK5  C21  C20  aromatic  1.383  0.020  1.383
 TK5  C22  C19  aromatic  1.389  0.020  1.389
 TK5  C20  C17  aromatic  1.394  0.020  1.394
 TK5  C19  C18  aromatic  1.388  0.020  1.388
 TK5  C17  C18  aromatic  1.392  0.020  1.392
 TK5  C17  C    single    1.495  0.020  1.495
 TK5  O    C    double    1.224  0.020  1.224
 TK5  C8   C7   single    1.523  0.020  1.523
 TK5  C8   C3   single    1.524  0.020  1.524
 TK5  C7   C6   single    1.521  0.020  1.521
 TK5  C    N    single    1.345  0.020  1.345
 TK5  N    C1   single    1.445  0.020  1.445
 TK5  N1   C3   single    1.445  0.020  1.445
 TK5  N1   C2   single    1.340  0.020  1.340
 TK5  C6   N2   single    1.463  0.020  1.463
 TK5  C3   C4   single    1.532  0.020  1.532
 TK5  C1   C2   single    1.525  0.020  1.525
 TK5  C1   C9   single    1.535  0.020  1.535
 TK5  C2   O3   double    1.222  0.020  1.222
 TK5  C4   N2   single    1.455  0.020  1.455
 TK5  C13  C12  single    1.526  0.020  1.526
 TK5  C13  C14  single    1.525  0.020  1.525
 TK5  N2   S    single    1.642  0.020  1.642
 TK5  C5   S    single    1.783  0.020  1.783
 TK5  C12  C11  single    1.528  0.020  1.528
 TK5  C9   C10  single    1.527  0.020  1.527
 TK5  C11  C10  single    1.530  0.020  1.530
 TK5  C11  C16  single    1.529  0.020  1.529
 TK5  S    O1   double    1.456  0.020  1.456
 TK5  S    O2   double    1.455  0.020  1.455
 TK5  C14  C15  single    1.525  0.020  1.525
 TK5  C15  C16  single    1.525  0.020  1.525
 TK5  N1   H1   single    0.860  0.020  1.020
 TK5  C7   H2   single    0.970  0.020  1.090
 TK5  C7   H3   single    0.970  0.020  1.090
 TK5  C8   H4   single    0.970  0.020  1.090
 TK5  C8   H5   single    0.970  0.020  1.090
 TK5  C9   H6   single    0.970  0.020  1.090
 TK5  C9   H7   single    0.970  0.020  1.090
 TK5  C1   H8   single    0.970  0.020  1.090
 TK5  C5   H9   single    0.970  0.020  1.090
 TK5  C5   H10  single    0.970  0.020  1.090
 TK5  C5   H11  single    0.970  0.020  1.090
 TK5  C6   H12  single    0.970  0.020  1.090
 TK5  C6   H13  single    0.970  0.020  1.090
 TK5  N3   H14  single    0.860  0.020  1.020
 TK5  C4   H15  single    0.970  0.020  1.090
 TK5  C4   H16  single    0.970  0.020  1.090
 TK5  C3   H17  single    0.970  0.020  1.090
 TK5  N4   H18  single    0.890  0.020  1.040
 TK5  N4   H19  single    0.890  0.020  1.040
 TK5  C33  H20  single    0.930  0.020  1.080
 TK5  C32  H21  single    0.930  0.020  1.080
 TK5  C31  H22  single    0.930  0.020  1.080
 TK5  C30  H23  single    0.930  0.020  1.080
 TK5  C29  H24  single    0.930  0.020  1.080
 TK5  C28  H25  single    0.930  0.020  1.080
 TK5  C23  H26  single    0.970  0.020  1.090
 TK5  C23  H27  single    0.970  0.020  1.090
 TK5  C19  H28  single    0.930  0.020  1.080
 TK5  C18  H29  single    0.930  0.020  1.080
 TK5  C21  H30  single    0.930  0.020  1.080
 TK5  C20  H31  single    0.930  0.020  1.080
 TK5  N    H32  single    0.860  0.020  1.020
 TK5  C10  H33  single    0.970  0.020  1.090
 TK5  C10  H34  single    0.970  0.020  1.090
 TK5  C11  H35  single    0.970  0.020  1.090
 TK5  C16  H36  single    0.970  0.020  1.090
 TK5  C16  H37  single    0.970  0.020  1.090
 TK5  C15  H38  single    0.970  0.020  1.090
 TK5  C15  H39  single    0.970  0.020  1.090
 TK5  C14  H40  single    0.970  0.020  1.090
 TK5  C14  H41  single    0.970  0.020  1.090
 TK5  C13  H42  single    0.970  0.020  1.090
 TK5  C13  H43  single    0.970  0.020  1.090
 TK5  C12  H44  single    0.970  0.020  1.090
 TK5  C12  H45  single    0.970  0.020  1.090

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
 TK5  H1   N1   C2   118.57  3.000
 TK5  H1   N1   C3   116.98  3.000
 TK5  C2   N1   C3   124.38  3.000
 TK5  H3   C7   H2   106.73  3.000
 TK5  H3   C7   C6   110.07  3.000
 TK5  H2   C7   C6   108.84  3.000
 TK5  H3   C7   C8   109.98  3.000
 TK5  H2   C7   C8   110.17  3.000
 TK5  C6   C7   C8   110.95  3.000
 TK5  H5   C8   H4   107.10  3.000
 TK5  H5   C8   C3   109.28  3.000
 TK5  H4   C8   C3   109.79  3.000
 TK5  H5   C8   C7   109.42  3.000
 TK5  H4   C8   C7   110.75  3.000
 TK5  C3   C8   C7   110.44  3.000
 TK5  S    N2   C4   120.38  3.000
 TK5  S    N2   C6   120.98  3.000
 TK5  C4   N2   C6   114.65  3.000
 TK5  H7   C9   H6   106.21  3.000
 TK5  H7   C9   C10  109.29  3.000
 TK5  H6   C9   C10  110.25  3.000
 TK5  H7   C9   C1   108.43  3.000
 TK5  H6   C9   C1   107.47  3.000
 TK5  C10  C9   C1   114.82  3.000
 TK5  H8   C1   N    107.23  3.000
 TK5  H8   C1   C2   110.34  3.000
 TK5  N    C1   C2   107.61  3.000
 TK5  H8   C1   C9   109.48  3.000
 TK5  C2   C1   C9   110.23  3.000
 TK5  N    C1   C9   111.90  3.000
 TK5  H11  C5   H10  110.24  3.000
 TK5  H11  C5   H9   109.63  3.000
 TK5  H10  C5   H9   109.83  3.000
 TK5  H11  C5   S    109.53  3.000
 TK5  H10  C5   S    109.61  3.000
 TK5  H9   C5   S    107.97  3.000
 TK5  H13  C6   H12  106.82  3.000
 TK5  H13  C6   N2   109.85  3.000
 TK5  H12  C6   N2   106.90  3.000
 TK5  H13  C6   C7   111.37  3.000
 TK5  H12  C6   C7   109.63  3.000
 TK5  N2   C6   C7   112.04  3.000
 TK5  H14  N3   C23  117.46  3.000
 TK5  H14  N3   C24  119.97  3.000
 TK5  C23  N3   C24  121.86  3.000
 TK5  H16  C4   H15  107.13  3.000
 TK5  H16  C4   C3   109.10  3.000
 TK5  H15  C4   C3   110.42  3.000
 TK5  H16  C4   N2   107.75  3.000
 TK5  H15  C4   N2   110.36  3.000
 TK5  C3   C4   N2   111.92  3.000
 TK5  H17  C3   C4   109.09  3.000
 TK5  H17  C3   C8   108.89  3.000
 TK5  C4   C3   C8   110.70  3.000
 TK5  H17  C3   N1   107.81  3.000
 TK5  C4   C3   N1   109.92  3.000
 TK5  C8   C3   N1   110.36  3.000
 TK5  O3   C2   C1   120.80  3.000
 TK5  O3   C2   N1   124.00  3.000
 TK5  C1   C2   N1   115.17  3.000
 TK5  H19  N4   H18  115.37  3.000
 TK5  H19  N4   C26  119.45  3.000
 TK5  H18  N4   C26  114.79  3.000
 TK5  C25  C24  O4   121.50  3.000
 TK5  O4   C24  N3   121.41  3.000
 TK5  C25  C24  N3   117.08  3.000
 TK5  C26  C25  C33  103.98  3.000
 TK5  C33  C25  C24  131.61  3.000
 TK5  C26  C25  C24  124.41  3.000
 TK5  H20  C33  N6   119.38  3.000
 TK5  H20  C33  C25  128.23  3.000
 TK5  N6   C33  C25  112.39  3.000
 TK5  N5   N6   C33  105.09  3.000
 TK5  C26  N5   C27  127.64  3.000
 TK5  C26  N5   N6   112.49  3.000
 TK5  C27  N5   N6   119.79  3.000
 TK5  C28  C27  C32  120.56  3.000
 TK5  C28  C27  N5   119.31  3.000
 TK5  C32  C27  N5   120.13  3.000
 TK5  H21  C32  C31  120.13  3.000
 TK5  H21  C32  C27  120.34  3.000
 TK5  C31  C32  C27  119.53  3.000
 TK5  H22  C31  C30  120.23  3.000
 TK5  H22  C31  C32  119.54  3.000
 TK5  C30  C31  C32  120.22  3.000
 TK5  H23  C30  C29  120.06  3.000
 TK5  H23  C30  C31  120.05  3.000
 TK5  C29  C30  C31  119.88  3.000
 TK5  H24  C29  C28  119.58  3.000
 TK5  H24  C29  C30  120.13  3.000
 TK5  C28  C29  C30  120.29  3.000
 TK5  H25  C28  C29  120.59  3.000
 TK5  H25  C28  C27  119.90  3.000
 TK5  C29  C28  C27  119.51  3.000
 TK5  N5   C26  C25  106.06  3.000
 TK5  C25  C26  N4   129.87  3.000
 TK5  N5   C26  N4   123.89  3.000
 TK5  C21  C22  C19  118.59  3.000
 TK5  C19  C22  C23  121.30  3.000
 TK5  C21  C22  C23  120.09  3.000
 TK5  H28  C19  C18  119.43  3.000
 TK5  H28  C19  C22  119.75  3.000
 TK5  C18  C19  C22  120.82  3.000
 TK5  H29  C18  C17  121.02  3.000
 TK5  H29  C18  C19  118.48  3.000
 TK5  C17  C18  C19  120.46  3.000
 TK5  H30  C21  C20  119.37  3.000
 TK5  H30  C21  C22  119.79  3.000
 TK5  C20  C21  C22  120.84  3.000
 TK5  H31  C20  C17  119.85  3.000
 TK5  H31  C20  C21  119.65  3.000
 TK5  C17  C20  C21  120.50  3.000
 TK5  C    C17  C20  118.19  3.000
 TK5  C    C17  C18  122.94  3.000
 TK5  C20  C17  C18  118.79  3.000
 TK5  H32  N    C    120.06  3.000
 TK5  H32  N    C1   116.85  3.000
 TK5  C    N    C1   122.89  3.000
 TK5  H34  C10  H33  105.50  3.000
 TK5  H34  C10  C11  108.78  3.000
 TK5  H33  C10  C11  108.43  3.000
 TK5  H34  C10  C9   109.72  3.000
 TK5  H33  C10  C9   107.86  3.000
 TK5  C11  C10  C9   116.02  3.000
 TK5  H35  C11  C12  107.27  3.000
 TK5  H35  C11  C16  106.66  3.000
 TK5  C12  C11  C16  110.30  3.000
 TK5  H35  C11  C10  109.10  3.000
 TK5  C16  C11  C10  110.36  3.000
 TK5  C12  C11  C10  112.91  3.000
 TK5  H37  C16  H36  106.48  3.000
 TK5  H37  C16  C15  110.08  3.000
 TK5  H36  C16  C15  109.44  3.000
 TK5  H37  C16  C11  109.64  3.000
 TK5  H36  C16  C11  109.07  3.000
 TK5  C15  C16  C11  111.97  3.000
 TK5  H39  C15  H38  106.50  3.000
 TK5  H39  C15  C14  110.44  3.000
 TK5  H38  C15  C14  109.26  3.000
 TK5  H39  C15  C16  110.18  3.000
 TK5  H38  C15  C16  109.11  3.000
 TK5  C14  C15  C16  111.21  3.000
 TK5  H41  C14  H40  106.45  3.000
 TK5  H41  C14  C13  109.38  3.000
 TK5  H40  C14  C13  110.29  3.000
 TK5  H41  C14  C15  109.28  3.000
 TK5  H40  C14  C15  110.35  3.000
 TK5  C13  C14  C15  110.97  3.000
 TK5  H43  C13  H42  106.40  3.000
 TK5  H43  C13  C12  110.03  3.000
 TK5  H42  C13  C12  109.04  3.000
 TK5  H43  C13  C14  110.34  3.000
 TK5  H42  C13  C14  109.23  3.000
 TK5  C12  C13  C14  111.65  3.000
 TK5  H45  C12  H44  106.52  3.000
 TK5  H45  C12  C13  109.38  3.000
 TK5  H44  C12  C13  109.52  3.000
 TK5  H45  C12  C11  110.54  3.000
 TK5  H44  C12  C11  108.98  3.000
 TK5  C13  C12  C11  111.76  3.000
 TK5  O2   S    C5   107.61  3.000
 TK5  O2   S    O1   119.11  3.000
 TK5  C5   S    O1   107.23  3.000
 TK5  O2   S    N2   107.09  3.000
 TK5  O1   S    N2   107.41  3.000
 TK5  C5   S    N2   107.97  3.000
 TK5  N    C    O    122.87  3.000
 TK5  N    C    C17  116.25  3.000
 TK5  O    C    C17  120.88  3.000
 TK5  H27  C23  H26  106.99  3.000
 TK5  H27  C23  C22  110.22  3.000
 TK5  H26  C23  C22  109.82  3.000
 TK5  H27  C23  N3   109.88  3.000
 TK5  H26  C23  N3   107.04  3.000
 TK5  C22  C23  N3   112.68  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
 TK5  CONST_01  C27  N5   C26  C25   180.00   0.0  0
 TK5  CONST_02  N6   N5   C26  C25     0.00   0.0  0
 TK5  CONST_03  N5   N6   C33  C25     0.00   0.0  0
 TK5  CONST_04  C27  N5   N6   C33   180.00   0.0  0
 TK5  CONST_05  C26  N5   N6   C33     0.00   0.0  0
 TK5  CONST_06  N5   C26  C25  C33     0.00   0.0  0
 TK5  CONST_09  C26  C25  C33  N6      0.00   0.0  0
 TK5  CONST_10  C31  C32  C27  N5    180.00   0.0  0
 TK5  CONST_11  C29  C28  C27  N5    180.00   0.0  0
 TK5  CONST_12  C30  C31  C32  C27     0.00   0.0  0
 TK5  CONST_13  C30  C29  C28  C27     0.00   0.0  0
 TK5  CONST_14  C29  C30  C31  C32     0.00   0.0  0
 TK5  CONST_15  C29  C28  C27  C32     0.00   0.0  0
 TK5  CONST_17  C28  C29  C30  C31     0.00   0.0  0
 TK5  CONST_18  C28  C27  C32  C31     0.00   0.0  0
 TK5  CONST_20  C17  C20  C21  C22     0.00   0.0  0
 TK5  CONST_21  C17  C18  C19  C22     0.00   0.0  0
 TK5  CONST_22  C20  C21  C22  C19     0.00   0.0  0
 TK5  CONST_23  C20  C17  C18  C19     0.00   0.0  0
 TK5  CONST_24  C21  C22  C19  C18     0.00   0.0  0
 TK5  CONST_25  C21  C20  C17  C18     0.00   0.0  0
 TK5  CONST_26  C27  N5   C26  N4      0.00   0.0  0
 TK5  CONST_27  N6   N5   C26  N4    180.00   0.0  0
 TK5  CONST_28  C33  C25  C26  N4    180.00   0.0  0
 TK5  CONST_29  N5   C26  C25  C24   180.00   0.0  0
 TK5  CONST_30  N6   C33  C25  C24   180.00   0.0  0
 TK5  CONST_31  C20  C21  C22  C23   180.00   0.0  0
 TK5  CONST_32  C18  C19  C22  C23   180.00   0.0  0
 TK5  CONST_33  C    C17  C18  C19   180.00   0.0  0
 TK5  CONST_34  C    C17  C20  C21   180.00   0.0  0
 TK5  CONST_35  H21  C32  C27  N5      0.00   0.0  0
 TK5  CONST_36  H25  C28  C27  N5      0.00   0.0  0
 TK5  CONST_37  H20  C33  N6   N5    180.00   0.0  0
 TK5  CONST_38  H22  C31  C32  C27   180.00   0.0  0
 TK5  CONST_39  H24  C29  C28  C27   180.00   0.0  0
 TK5  CONST_40  H23  C30  C31  C32   180.00   0.0  0
 TK5  CONST_41  H31  C20  C21  C22   180.00   0.0  0
 TK5  CONST_42  H29  C18  C19  C22   180.00   0.0  0
 TK5  CONST_43  H30  C21  C22  C19   180.00   0.0  0
 TK5  CONST_44  H28  C19  C22  C21   180.00   0.0  0
 TK5  CONST_47  C17  C    N    C1    180.00   0.0  0
 TK5  CONST_48  C3   N1   C2   C1    180.00   0.0  0
 TK5  CONST_49  O3   C2   N1   C3      0.00   0.0  0
 TK5  CONST_50  C23  N3   C24  C25   180.00   0.0  0
 TK5  CONST_51  H14  N3   C24  C25     0.00   0.0  0
 TK5  CONST_52  H32  N    C    C17     0.00   0.0  0
 TK5  CONST_53  O    C    N    C1      0.00   0.0  0
 TK5  CONST_54  C23  N3   C24  O4      0.00   0.0  0
 TK5  CONST_55  H1   N1   C2   C1      0.00   0.0  0
 TK5  Var_01    C4   N2   C6   C7     53.25  30.0  1
 TK5  Var_02    N2   C6   C7   C8    -53.38  30.0  1
 TK5  Var_03    C3   C8   C7   C6     54.85  30.0  1
 TK5  Var_04    C3   C4   N2   C6    -53.21  30.0  1
 TK5  Var_05    C14  C13  C12  C11   -55.30  30.0  1
 TK5  Var_06    C14  C15  C16  C11    55.83  30.0  1
 TK5  Var_07    C13  C14  C15  C16   -55.07  30.0  1
 TK5  Var_08    C12  C13  C14  C15    54.98  30.0  1
 TK5  Var_09    C6   N2   S    O1   -165.38  30.0  2
 TK5  Var_10    C26  C25  C24  N3   -179.52  30.0  2
 TK5  Var_11    C21  C22  C23  N3     66.65  30.0  2
 TK5  Var_12    O    C    C17  C18   153.46  30.0  2
 TK5  Var_13    C11  C10  C9   C1     57.83  30.0  3
 TK5  Var_14    C22  C23  N3   C24    73.37  30.0  3
 TK5  Var_15    H9   C5   S    N2   -179.24  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
 TK5  chir_01  C1   N    C2   C9   positiv
 TK5  chir_02  C3   N1   C4   C8   negativ
 TK5  chir_03  C11  C12  C10  C16  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
 TK5  plan-1  N4   0.020
 TK5  plan-1  C24  0.020
 TK5  plan-1  C25  0.020
 TK5  plan-1  C33  0.020
 TK5  plan-1  N6   0.020
 TK5  plan-1  N5   0.020
 TK5  plan-1  C27  0.020
 TK5  plan-1  C26  0.020
 TK5  plan-1  H20  0.020
 TK5  plan-2  N5   0.020
 TK5  plan-2  C27  0.020
 TK5  plan-2  C32  0.020
 TK5  plan-2  C31  0.020
 TK5  plan-2  C30  0.020
 TK5  plan-2  C29  0.020
 TK5  plan-2  C28  0.020
 TK5  plan-2  H21  0.020
 TK5  plan-2  H22  0.020
 TK5  plan-2  H23  0.020
 TK5  plan-2  H24  0.020
 TK5  plan-2  H25  0.020
 TK5  plan-3  C22  0.020
 TK5  plan-3  C19  0.020
 TK5  plan-3  C18  0.020
 TK5  plan-3  C21  0.020
 TK5  plan-3  C20  0.020
 TK5  plan-3  C17  0.020
 TK5  plan-3  H28  0.020
 TK5  plan-3  H29  0.020
 TK5  plan-3  H30  0.020
 TK5  plan-3  H31  0.020
 TK5  plan-3  C    0.020
 TK5  plan-3  C23  0.020
 TK5  plan-4  N3   0.020
 TK5  plan-4  O4   0.020
 TK5  plan-4  C24  0.020
 TK5  plan-4  C25  0.020
 TK5  plan-4  H14  0.020
 TK5  plan-4  C23  0.020
 TK5  plan-5  C1   0.020
 TK5  plan-5  C17  0.020
 TK5  plan-5  O    0.020
 TK5  plan-5  N    0.020
 TK5  plan-5  H32  0.020
 TK5  plan-5  C    0.020
 TK5  plan-6  N4   0.020
 TK5  plan-6  C26  0.020
 TK5  plan-6  H18  0.020
 TK5  plan-6  H19  0.020
 TK5  plan-7  N1   0.020
 TK5  plan-7  C1   0.020
 TK5  plan-7  C3   0.020
 TK5  plan-7  O3   0.020
 TK5  plan-7  C2   0.020
 TK5  plan-7  H1   0.020

