# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 20:29:28 2022
#   Inital geometry file: a 200 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-methyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ncc(C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)N[C@@H]4CCCN(C4)[S](C)(=O)=O)c1N
#
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
 TKB  TKB  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-methyl-pyrazole-4-carboxamide  ligand  85  42  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TKB
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
 TKB  N1   N  NH1   0  -0.650  16.5848  31.6124  15.9372
 TKB  C7   C  CH2   0  -0.489  17.3824  34.0542  13.2104
 TKB  C8   C  CH2   0  -0.451  17.7166  32.9556  14.2255
 TKB  N2   N  N     0  -0.579  15.0295  33.4550  13.0845
 TKB  C9   C  CH2   0  -0.430  15.9160  28.7493  18.1321
 TKB  O1   O  OS    0  -0.663  12.5401  33.1144  13.1438
 TKB  C1   C  CH1   0  -0.221  16.0307  30.2437  17.8577
 TKB  C5   C  CH3   0  -0.812  13.9201  31.0948  12.2035
 TKB  C6   C  CH2   0  -0.285  16.2499  33.6497  12.2826
 TKB  N3   N  NH1   0  -0.666  11.3579  35.9252  22.8512
 TKB  C4   C  CH2   0  -0.327  15.2234  33.0625  14.4839
 TKB  O4   O  O     0  -0.503  11.0741  36.8954  20.8369
 TKB  C3   C  CH1   0  -0.066  16.4586  32.1683  14.6094
 TKB  C2   C  C     0   0.575  15.8328  30.5924  16.3812
 TKB  N4   N  NH2   0  -0.853  11.7197  39.7379  20.5814
 TKB  C24  C  C     0   0.532  11.3937  36.9929  22.0219
 TKB  C25  C  CR5   0  -0.323  11.8343  38.2543  22.5967
 TKB  C28  C  CR15  0  -0.079  12.2442  38.5973  23.9054
 TKB  N6   N  N     0  -0.291  12.6228  39.8451  23.9907
 TKB  N5   N  NR5   0  -0.328  12.4658  40.3513  22.7463
 TKB  C27  C  CH3   0  -0.539  12.7914  41.7258  22.4609
 TKB  C26  C  CR5   0   0.614  12.0017  39.4414  21.8760
 TKB  C22  C  CR6   0   0.083  12.1821  33.9220  21.6311
 TKB  C19  C  CR16  0  -0.271  11.9290  32.7202  20.9745
 TKB  C18  C  CR16  0  -0.284  12.9323  32.0549  20.2913
 TKB  C21  C  CR16  0  -0.279  13.4719  34.4369  21.5922
 TKB  C20  C  CR16  0  -0.252  14.4787  33.7733  20.9099
 TKB  C17  C  CR6   0  -0.054  14.2237  32.5805  20.2400
 TKB  O    O  O     0  -0.477  16.5193  32.2511  19.7657
 TKB  N    N  NH1   0  -0.661  15.0452  30.9914  18.6114
 TKB  C10  C  CH2   0  -0.428  16.9392  27.8918  17.3904
 TKB  C11  C  CH1   0  -0.240  18.4060  28.2919  17.5579
 TKB  C16  C  CH2   0  -0.407  19.2994  27.3381  16.7634
 TKB  C15  C  CH2   0  -0.429  20.7779  27.6854  16.8938
 TKB  C14  C  CH2   0  -0.427  21.2064  27.7238  18.3565
 TKB  C13  C  CH2   0  -0.426  20.3284  28.6793  19.1568
 TKB  C12  C  CH2   0  -0.419  18.8491  28.3313  19.0208
 TKB  S    S  S     0   1.341  13.7041  32.8612  12.3073
 TKB  O2   O  OS    0  -0.664  13.7287  33.4023  10.9566
 TKB  H1   H  HNH1  0   0.405  17.1986  32.0789  16.5877
 TKB  H2   H  HCH2  0   0.265  18.2579  34.2883  12.6045
 TKB  H3   H  HCH2  0   0.249  17.1070  34.9776  13.7237
 TKB  H4   H  HCH2  0   0.252  18.4626  32.2711  13.8193
 TKB  H5   H  HCH2  0   0.246  18.1588  33.4159  15.1126
 TKB  H6   H  HCH2  0   0.241  16.0205  28.6123  19.2107
 TKB  H7   H  HCH2  0   0.238  14.9097  28.4077  17.8774
 TKB  H8   H  HCH1  0   0.281  17.0077  30.5957  18.1885
 TKB  H9   H  HCH3  0   0.287  13.9992  30.6758  13.2049
 TKB  H10  H  HCH3  0   0.305  13.0501  30.6788  11.6972
 TKB  H11  H  HCH3  0   0.288  14.8195  30.8711  11.6331
 TKB  H12  H  HCH2  0   0.239  16.5320  32.7384  11.7418
 TKB  H13  H  HCH2  0   0.268  16.0734  34.4310  11.5463
 TKB  H14  H  HNH1  0   0.406  11.6945  36.0166  23.7948
 TKB  H15  H  HCH2  0   0.265  15.3348  33.9552  15.1055
 TKB  H16  H  HCH2  0   0.279  14.3393  32.5416  14.8493
 TKB  H17  H  HCH1  0   0.267  16.3389  31.3349  13.9119
 TKB  H18  H  HNH2  0   0.398  12.2904  40.4362  20.1299
 TKB  H19  H  HNH2  0   0.399  11.5457  38.9265  20.0088
 TKB  H20  H  HCR5  0   0.260  12.2736  37.9703  24.7855
 TKB  H21  H  HCH3  0   0.274  13.0470  42.2135  23.3962
 TKB  H22  H  HCH3  0   0.257  13.6430  41.8005  21.7838
 TKB  H23  H  HCH3  0   0.259  11.9402  42.2406  22.0163
 TKB  H24  H  HCH2  0   0.263  10.1676  34.6234  21.7493
 TKB  H25  H  HCH2  0   0.279  10.7955  33.9968  23.2507
 TKB  H26  H  HCR6  0   0.256  10.9334  32.2928  21.0004
 TKB  H27  H  HCR6  0   0.254  12.6851  31.1115  19.8204
 TKB  H28  H  HCR6  0   0.248  13.7058  35.3643  22.0990
 TKB  H29  H  HCR6  0   0.257  15.4747  34.1948  20.8939
 TKB  H30  H  HNH1  0   0.409  14.0778  30.7966  18.4074
 TKB  H31  H  HCH2  0   0.224  16.8192  26.8583  17.7322
 TKB  H32  H  HCH2  0   0.225  16.6996  27.8802  16.3231
 TKB  H33  H  HCH1  0   0.206  18.5533  29.2970  17.1373
 TKB  H34  H  HCH2  0   0.222  18.9993  27.3432  15.7114
 TKB  H35  H  HCH2  0   0.203  19.1369  26.3156  17.1265
 TKB  H36  H  HCH2  0   0.223  21.3835  26.9646  16.3388
 TKB  H37  H  HCH2  0   0.206  20.9642  28.6636  16.4373
 TKB  H38  H  HCH2  0   0.206  21.1291  26.7174  18.7826
 TKB  H39  H  HCH2  0   0.223  22.2566  28.0153  18.4383
 TKB  H40  H  HCH2  0   0.223  20.6206  28.6728  20.2098
 TKB  H41  H  HCH2  0   0.207  20.4886  29.7021  18.7975
 TKB  H42  H  HCH2  0   0.227  18.2529  29.0534  19.5856
 TKB  H43  H  HCH2  0   0.205  18.6566  27.3513  19.4746
 TKB  C    C  C     0   0.546  15.3638  31.9293  19.5251
 TKB  O3   O  O     0  -0.478  15.0159  30.0051  15.6873
 TKB  C23  C  CH2   0  -0.332  11.0580  34.6012  22.3805

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
 TKB  O2   S    double    1.455  0.020  1.455
 TKB  S    O1   double    1.456  0.020  1.456
 TKB  S    C5   single    1.783  0.020  1.783
 TKB  S    N2   single    1.647  0.020  1.647
 TKB  C6   N2   single    1.473  0.020  1.473
 TKB  C6   C7   single    1.519  0.020  1.519
 TKB  N2   C4   single    1.466  0.020  1.466
 TKB  C7   C8   single    1.533  0.020  1.533
 TKB  C4   C3   single    1.530  0.020  1.530
 TKB  C8   C3   single    1.533  0.020  1.533
 TKB  C3   N1   single    1.445  0.020  1.445
 TKB  O3   C2   double    1.222  0.020  1.222
 TKB  N1   C2   single    1.343  0.020  1.343
 TKB  C2   C1   single    1.530  0.020  1.530
 TKB  C1   N    single    1.449  0.020  1.449
 TKB  C1   C9   single    1.524  0.020  1.524
 TKB  C10  C9   single    1.527  0.020  1.527
 TKB  C10  C11  single    1.530  0.020  1.530
 TKB  C16  C15  single    1.524  0.020  1.524
 TKB  C16  C11  single    1.529  0.020  1.529
 TKB  N    C    single    1.348  0.020  1.348
 TKB  C15  C14  single    1.525  0.020  1.525
 TKB  C11  C12  single    1.529  0.020  1.529
 TKB  C    O    double    1.223  0.020  1.223
 TKB  C    C17  single    1.495  0.020  1.495
 TKB  C18  C17  aromatic  1.395  0.020  1.395
 TKB  C18  C19  aromatic  1.384  0.020  1.384
 TKB  C14  C13  single    1.525  0.020  1.525
 TKB  C12  C13  single    1.526  0.020  1.526
 TKB  C17  C20  aromatic  1.392  0.020  1.392
 TKB  C19  C22  aromatic  1.393  0.020  1.393
 TKB  C20  C21  aromatic  1.385  0.020  1.385
 TKB  C22  C21  aromatic  1.389  0.020  1.389
 TKB  C22  C23  single    1.512  0.020  1.512
 TKB  O4   C24  double    1.231  0.020  1.231
 TKB  C23  N3   single    1.437  0.020  1.437
 TKB  N4   C26  single    1.358  0.020  1.358
 TKB  C24  N3   single    1.352  0.020  1.352
 TKB  C24  C25  single    1.455  0.020  1.455
 TKB  C26  C25  aromatic  1.399  0.020  1.399
 TKB  C26  N5   aromatic  1.342  0.020  1.342
 TKB  C25  C28  aromatic  1.414  0.020  1.414
 TKB  N5   C27  single    1.441  0.020  1.441
 TKB  N5   N6   aromatic  1.353  0.020  1.353
 TKB  C28  N6   aromatic  1.307  0.020  1.307
 TKB  N1   H1   single    0.860  0.020  1.020
 TKB  C7   H2   single    0.970  0.020  1.090
 TKB  C7   H3   single    0.970  0.020  1.090
 TKB  C8   H4   single    0.970  0.020  1.090
 TKB  C8   H5   single    0.970  0.020  1.090
 TKB  C9   H6   single    0.970  0.020  1.090
 TKB  C9   H7   single    0.970  0.020  1.090
 TKB  C1   H8   single    0.970  0.020  1.090
 TKB  C5   H9   single    0.970  0.020  1.090
 TKB  C5   H10  single    0.970  0.020  1.090
 TKB  C5   H11  single    0.970  0.020  1.090
 TKB  C6   H12  single    0.970  0.020  1.090
 TKB  C6   H13  single    0.970  0.020  1.090
 TKB  N3   H14  single    0.860  0.020  1.020
 TKB  C4   H15  single    0.970  0.020  1.090
 TKB  C4   H16  single    0.970  0.020  1.090
 TKB  C3   H17  single    0.970  0.020  1.090
 TKB  N4   H18  single    0.890  0.020  1.040
 TKB  N4   H19  single    0.890  0.020  1.040
 TKB  C28  H20  single    0.930  0.020  1.080
 TKB  C27  H21  single    0.970  0.020  1.090
 TKB  C27  H22  single    0.970  0.020  1.090
 TKB  C27  H23  single    0.970  0.020  1.090
 TKB  C23  H24  single    0.970  0.020  1.090
 TKB  C23  H25  single    0.970  0.020  1.090
 TKB  C19  H26  single    0.930  0.020  1.080
 TKB  C18  H27  single    0.930  0.020  1.080
 TKB  C21  H28  single    0.930  0.020  1.080
 TKB  C20  H29  single    0.930  0.020  1.080
 TKB  N    H30  single    0.860  0.020  1.020
 TKB  C10  H31  single    0.970  0.020  1.090
 TKB  C10  H32  single    0.970  0.020  1.090
 TKB  C11  H33  single    0.970  0.020  1.090
 TKB  C16  H34  single    0.970  0.020  1.090
 TKB  C16  H35  single    0.970  0.020  1.090
 TKB  C15  H36  single    0.970  0.020  1.090
 TKB  C15  H37  single    0.970  0.020  1.090
 TKB  C14  H38  single    0.970  0.020  1.090
 TKB  C14  H39  single    0.970  0.020  1.090
 TKB  C13  H40  single    0.970  0.020  1.090
 TKB  C13  H41  single    0.970  0.020  1.090
 TKB  C12  H42  single    0.970  0.020  1.090
 TKB  C12  H43  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
 TKB  H1   N1   C2   118.61  3.000
 TKB  H1   N1   C3   117.89  3.000
 TKB  C2   N1   C3   123.17  3.000
 TKB  H3   C7   H2   106.40  3.000
 TKB  H3   C7   C6   108.93  3.000
 TKB  H2   C7   C6   108.45  3.000
 TKB  H3   C7   C8   110.48  3.000
 TKB  H2   C7   C8   110.30  3.000
 TKB  C6   C7   C8   112.10  3.000
 TKB  H5   C8   H4   106.85  3.000
 TKB  H5   C8   C3   110.19  3.000
 TKB  H4   C8   C3   109.40  3.000
 TKB  H5   C8   C7   108.90  3.000
 TKB  H4   C8   C7   110.63  3.000
 TKB  C3   C8   C7   110.80  3.000
 TKB  S    N2   C4   117.40  3.000
 TKB  C4   N2   C6   116.44  3.000
 TKB  S    N2   C6   117.22  3.000
 TKB  H7   C9   H6   106.20  3.000
 TKB  H7   C9   C10  109.16  3.000
 TKB  H6   C9   C10  110.18  3.000
 TKB  H7   C9   C1   109.51  3.000
 TKB  H6   C9   C1   107.07  3.000
 TKB  C10  C9   C1   114.38  3.000
 TKB  H8   C1   N    106.57  3.000
 TKB  H8   C1   C2   109.59  3.000
 TKB  N    C1   C2   107.24  3.000
 TKB  H8   C1   C9   109.24  3.000
 TKB  N    C1   C9   111.18  3.000
 TKB  C2   C1   C9   112.80  3.000
 TKB  H11  C5   H10  109.76  3.000
 TKB  H11  C5   H9   110.06  3.000
 TKB  H10  C5   H9   109.80  3.000
 TKB  H11  C5   S    109.54  3.000
 TKB  H10  C5   S    107.98  3.000
 TKB  H9   C5   S    109.67  3.000
 TKB  H13  C6   H12  107.75  3.000
 TKB  H13  C6   N2   109.20  3.000
 TKB  H12  C6   N2   111.82  3.000
 TKB  H13  C6   C7   110.06  3.000
 TKB  H12  C6   C7   109.32  3.000
 TKB  N2   C6   C7   108.68  3.000
 TKB  H14  N3   C23  117.44  3.000
 TKB  H14  N3   C24  119.65  3.000
 TKB  C23  N3   C24  122.15  3.000
 TKB  H16  C4   H15  106.40  3.000
 TKB  H16  C4   C3   110.38  3.000
 TKB  H15  C4   C3   110.38  3.000
 TKB  H16  C4   N2   109.92  3.000
 TKB  H15  C4   N2   109.72  3.000
 TKB  C3   C4   N2   109.97  3.000
 TKB  H17  C3   C4   107.74  3.000
 TKB  H17  C3   C8   108.76  3.000
 TKB  C4   C3   C8   109.99  3.000
 TKB  H17  C3   N1   107.61  3.000
 TKB  C8   C3   N1   110.86  3.000
 TKB  C4   C3   N1   111.76  3.000
 TKB  O3   C2   C1   121.66  3.000
 TKB  C1   C2   N1   114.82  3.000
 TKB  O3   C2   N1   123.48  3.000
 TKB  H19  N4   H18  113.62  3.000
 TKB  H19  N4   C26  113.68  3.000
 TKB  H18  N4   C26  117.42  3.000
 TKB  C25  C24  O4   121.85  3.000
 TKB  C25  C24  N3   116.76  3.000
 TKB  O4   C24  N3   121.39  3.000
 TKB  C26  C25  C28  103.67  3.000
 TKB  C28  C25  C24  131.61  3.000
 TKB  C26  C25  C24  124.65  3.000
 TKB  H20  C28  N6   119.53  3.000
 TKB  H20  C28  C25  128.38  3.000
 TKB  N6   C28  C25  112.09  3.000
 TKB  N5   N6   C28  105.29  3.000
 TKB  C26  N5   C27  126.62  3.000
 TKB  C27  N5   N6   120.85  3.000
 TKB  C26  N5   N6   112.53  3.000
 TKB  H23  C27  H22  108.92  3.000
 TKB  H23  C27  H21  108.86  3.000
 TKB  H22  C27  H21  108.69  3.000
 TKB  H23  C27  N5   110.79  3.000
 TKB  H22  C27  N5   111.39  3.000
 TKB  H21  C27  N5   108.13  3.000
 TKB  N5   C26  C25  106.42  3.000
 TKB  N5   C26  N4   122.83  3.000
 TKB  C25  C26  N4   130.67  3.000
 TKB  C21  C22  C19  118.38  3.000
 TKB  C21  C22  C23  122.52  3.000
 TKB  C19  C22  C23  119.09  3.000
 TKB  H26  C19  C18  119.21  3.000
 TKB  H26  C19  C22  119.73  3.000
 TKB  C18  C19  C22  121.05  3.000
 TKB  H27  C18  C17  121.56  3.000
 TKB  H27  C18  C19  117.90  3.000
 TKB  C17  C18  C19  120.53  3.000
 TKB  H28  C21  C20  118.94  3.000
 TKB  H28  C21  C22  120.34  3.000
 TKB  C20  C21  C22  120.72  3.000
 TKB  H29  C20  C17  119.71  3.000
 TKB  H29  C20  C21  119.33  3.000
 TKB  C17  C20  C21  120.96  3.000
 TKB  C    C17  C20  117.63  3.000
 TKB  C20  C17  C18  118.35  3.000
 TKB  C    C17  C18  124.01  3.000
 TKB  H30  N    C    119.92  3.000
 TKB  H30  N    C1   116.62  3.000
 TKB  C    N    C1   123.45  3.000
 TKB  H32  C10  H31  105.70  3.000
 TKB  H32  C10  C11  108.64  3.000
 TKB  H31  C10  C11  108.53  3.000
 TKB  H32  C10  C9   109.45  3.000
 TKB  H31  C10  C9   107.75  3.000
 TKB  C11  C10  C9   116.26  3.000
 TKB  H33  C11  C12  107.67  3.000
 TKB  H33  C11  C16  107.05  3.000
 TKB  C12  C11  C16  110.11  3.000
 TKB  H33  C11  C10  109.01  3.000
 TKB  C12  C11  C10  112.91  3.000
 TKB  C16  C11  C10  109.89  3.000
 TKB  H35  C16  H34  106.37  3.000
 TKB  H35  C16  C15  109.13  3.000
 TKB  H34  C16  C15  110.32  3.000
 TKB  H35  C16  C11  108.83  3.000
 TKB  H34  C16  C11  109.66  3.000
 TKB  C15  C16  C11  112.34  3.000
 TKB  H37  C15  H36  106.44  3.000
 TKB  H37  C15  C14  109.24  3.000
 TKB  H36  C15  C14  110.37  3.000
 TKB  H37  C15  C16  109.44  3.000
 TKB  H36  C15  C16  110.11  3.000
 TKB  C14  C15  C16  111.13  3.000
 TKB  H39  C14  H38  106.48  3.000
 TKB  H39  C14  C13  110.30  3.000
 TKB  H38  C14  C13  109.33  3.000
 TKB  H39  C14  C15  110.40  3.000
 TKB  H38  C14  C15  109.28  3.000
 TKB  C13  C14  C15  110.95  3.000
 TKB  H41  C13  H40  106.41  3.000
 TKB  H41  C13  C12  108.99  3.000
 TKB  H40  C13  C12  110.11  3.000
 TKB  H41  C13  C14  109.19  3.000
 TKB  H40  C13  C14  110.37  3.000
 TKB  C12  C13  C14  111.63  3.000
 TKB  H43  C12  H42  106.30  3.000
 TKB  H43  C12  C13  109.70  3.000
 TKB  H42  C12  C13  109.39  3.000
 TKB  H43  C12  C11  108.78  3.000
 TKB  H42  C12  C11  110.68  3.000
 TKB  C13  C12  C11  111.84  3.000
 TKB  O2   S    C5   108.20  3.000
 TKB  C5   S    O1   107.62  3.000
 TKB  O2   S    O1   118.83  3.000
 TKB  C5   S    N2   106.69  3.000
 TKB  O1   S    N2   108.04  3.000
 TKB  O2   S    N2   106.87  3.000
 TKB  N    C    O    122.66  3.000
 TKB  O    C    C17  120.78  3.000
 TKB  N    C    C17  116.56  3.000
 TKB  H25  C23  H24  106.03  3.000
 TKB  H25  C23  C22  108.97  3.000
 TKB  H24  C23  C22  109.20  3.000
 TKB  H25  C23  N3   107.41  3.000
 TKB  H24  C23  N3   109.93  3.000
 TKB  C22  C23  N3   114.90  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
 TKB  CONST_01  N6   N5   C26  C25     0.00   0.0  0
 TKB  CONST_02  N5   N6   C28  C25     0.00   0.0  0
 TKB  CONST_03  N5   C26  C25  C28     0.00   0.0  0
 TKB  CONST_04  C26  N5   N6   C28     0.00   0.0  0
 TKB  CONST_05  C26  C25  C28  N6      0.00   0.0  0
 TKB  CONST_06  C17  C18  C19  C22     0.00   0.0  0
 TKB  CONST_07  C17  C20  C21  C22     0.00   0.0  0
 TKB  CONST_08  C20  C17  C18  C19     0.00   0.0  0
 TKB  CONST_09  C20  C21  C22  C19     0.00   0.0  0
 TKB  CONST_10  C21  C20  C17  C18     0.00   0.0  0
 TKB  CONST_11  C21  C22  C19  C18     0.00   0.0  0
 TKB  CONST_12  C28  C25  C26  N4    180.00   0.0  0
 TKB  CONST_13  N6   N5   C26  N4    180.00   0.0  0
 TKB  CONST_14  N5   C26  C25  C24   180.00   0.0  0
 TKB  CONST_15  N6   C28  C25  C24   180.00   0.0  0
 TKB  CONST_16  C27  N5   C26  C25   180.00   0.0  0
 TKB  CONST_17  C27  N5   N6   C28   180.00   0.0  0
 TKB  CONST_18  C18  C19  C22  C23   180.00   0.0  0
 TKB  CONST_19  C20  C21  C22  C23   180.00   0.0  0
 TKB  CONST_20  C    C17  C18  C19   180.00   0.0  0
 TKB  CONST_21  C    C17  C20  C21   180.00   0.0  0
 TKB  CONST_22  H20  C28  N6   N5    180.00   0.0  0
 TKB  CONST_23  H27  C18  C19  C22   180.00   0.0  0
 TKB  CONST_24  H29  C20  C21  C22   180.00   0.0  0
 TKB  CONST_25  H28  C21  C22  C19   180.00   0.0  0
 TKB  CONST_26  H26  C19  C22  C21   180.00   0.0  0
 TKB  CONST_28  H19  N4   C26  C25     0.00   0.0  0
 TKB  CONST_29  C3   N1   C2   C1    180.00   0.0  0
 TKB  CONST_30  C17  C    N    C1    180.00   0.0  0
 TKB  CONST_31  O3   C2   N1   C3      0.00   0.0  0
 TKB  CONST_32  C23  N3   C24  C25   180.00   0.0  0
 TKB  CONST_33  H14  N3   C24  C25     0.00   0.0  0
 TKB  CONST_34  H30  N    C    C17     0.00   0.0  0
 TKB  CONST_35  O    C    N    C1      0.00   0.0  0
 TKB  CONST_36  C23  N3   C24  O4      0.00   0.0  0
 TKB  CONST_37  H1   N1   C2   C1      0.00   0.0  0
 TKB  Var_01    C4   N2   C6   C7    -27.41  30.0  1
 TKB  Var_02    N2   C6   C7   C8     63.24  30.0  1
 TKB  Var_03    C3   C4   N2   C6    -33.84  30.0  1
 TKB  Var_04    C3   C8   C7   C6    -32.65  30.0  1
 TKB  Var_05    C14  C15  C16  C11    55.64  30.0  1
 TKB  Var_06    C14  C13  C12  C11   -55.51  30.0  1
 TKB  Var_07    C13  C14  C15  C16   -54.99  30.0  1
 TKB  Var_08    C12  C13  C14  C15    55.19  30.0  1
 TKB  Var_09    C6   N2   S    O1   -163.48  30.0  3
 TKB  Var_10    C19  C22  C23  N3   -171.00  30.0  1
 TKB  Var_11    C26  C25  C24  N3    176.42  30.0  2
 TKB  Var_12    N    C    C17  C18    17.75  30.0  2
 TKB  Var_13    H21  C27  N5   N6     -5.83  30.0  2
 TKB  Var_14    C11  C10  C9   C1     52.99  30.0  1
 TKB  Var_15    C22  C23  N3   C24    75.44  30.0  1
 TKB  Var_16    H9   C5   S    N2     60.03  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
 TKB  chir_01  C1   C2   N    C9   negativ
 TKB  chir_02  C3   N1   C8   C4   positiv
 TKB  chir_03  C11  C10  C16  C12  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
 TKB  plan-1  N4   0.020
 TKB  plan-1  C24  0.020
 TKB  plan-1  C25  0.020
 TKB  plan-1  C28  0.020
 TKB  plan-1  N6   0.020
 TKB  plan-1  N5   0.020
 TKB  plan-1  C27  0.020
 TKB  plan-1  C26  0.020
 TKB  plan-1  H20  0.020
 TKB  plan-2  C22  0.020
 TKB  plan-2  C19  0.020
 TKB  plan-2  C18  0.020
 TKB  plan-2  C21  0.020
 TKB  plan-2  C20  0.020
 TKB  plan-2  C17  0.020
 TKB  plan-2  H26  0.020
 TKB  plan-2  H27  0.020
 TKB  plan-2  H28  0.020
 TKB  plan-2  H29  0.020
 TKB  plan-2  C    0.020
 TKB  plan-2  C23  0.020
 TKB  plan-3  N3   0.020
 TKB  plan-3  O4   0.020
 TKB  plan-3  C24  0.020
 TKB  plan-3  C25  0.020
 TKB  plan-3  H14  0.020
 TKB  plan-3  C23  0.020
 TKB  plan-4  C1   0.020
 TKB  plan-4  C17  0.020
 TKB  plan-4  O    0.020
 TKB  plan-4  N    0.020
 TKB  plan-4  H30  0.020
 TKB  plan-4  C    0.020
 TKB  plan-5  N4   0.020
 TKB  plan-5  C26  0.020
 TKB  plan-5  H18  0.020
 TKB  plan-5  H19  0.020
 TKB  plan-6  N1   0.020
 TKB  plan-6  C1   0.020
 TKB  plan-6  C3   0.020
 TKB  plan-6  C2   0.020
 TKB  plan-6  H1   0.020
 TKB  plan-6  O3   0.020

