# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 30 13:29:38 2022
#   Inital geometry file: a 220 line input string
#   Ligand name: (2~{S})-2-[[(2~{S})-6-[[(~{E})-2-cyano-3-[5-[1-(3-methoxy-3-oxidanylidene-propyl)-3,4-dihydro-2~{H}-quinolin-6-yl]thiophen-2-yl]prop-2-enoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CCN1CCCc2cc(ccc12)c3sc(cc3)\C=C(/C#N)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
#
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
 TKZ  TKZ  '(2~{S})-2-[[(2~{S})-6-[[(~{E})-2-cyano-3-[5-[1-(3-methoxy-3-oxidanylidene-propyl)-3,4-dihydro-2~{H}-quinolin-6-yl]thiophen-2-yl]prop-2-enoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid'  ligand  85  49  .  2022-03-31  2022-03-31
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TKZ
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
 TKZ  C1   C  CH3    0  -0.424  23.2108  59.2962  46.5603
 TKZ  O1   O  O2     0  -0.452  23.7490  58.7884  45.3402
 TKZ  O2   O  O      0  -0.446  25.5859  58.0973  46.4027
 TKZ  O3   O  OC    -1  -0.624  14.6084  50.0443  41.8964
 TKZ  O4   O  O      0  -0.604  14.0028  48.5167  40.3922
 TKZ  O5   O  O      0  -0.612  18.7534  47.2135  39.1636
 TKZ  O6   O  O      0  -0.550  19.4363  44.3677  41.9439
 TKZ  C3   C  CH1    0  -0.181  20.5616  44.7393  44.5099
 TKZ  N1   N  NH1    0  -0.673  19.2549  45.1770  44.0583
 TKZ  C4   C  C      0   0.410  20.5502  44.5357  46.0406
 TKZ  O7   O  O      0  -0.601  19.7907  45.2796  46.6942
 TKZ  O8   O  OC    -1  -0.600  21.3350  43.6791  46.4907
 TKZ  N2   N  NH1    0  -0.664  17.8232  45.9021  42.4023
 TKZ  C5   C  CH1    0  -0.200  17.6276  46.2323  41.0035
 TKZ  C6   C  C      0   0.403  18.7803  47.0841  40.4046
 TKZ  O9   O  OC    -1  -0.601  19.6109  47.5756  41.1929
 TKZ  C7   C  CH2    0  -0.421  16.2733  46.9201  40.8048
 TKZ  C8   C  CH2    0  -0.598  16.1425  48.2932  41.4493
 TKZ  C9   C  C      0   0.413  14.7912  49.0071  41.2250
 TKZ  C10  C  CH2    0  -0.471  28.5558  57.0016  40.7240
 TKZ  C11  C  CH2    0  -0.485  27.6391  56.0644  39.9585
 TKZ  C12  C  C      0   0.056  26.9354  55.1259  40.9000
 TKZ  C13  C  C      0   0.380  26.7347  55.4888  42.2542
 TKZ  N3   N  NT     0  -0.521  27.2056  56.6788  42.7405
 TKZ  C14  C  CH2    0  -0.282  27.7763  57.6651  41.8405
 TKZ  C15  C  C1     0  -0.397  26.4841  53.9033  40.4463
 TKZ  C16  C  C      0   0.145  25.8072  52.9920  41.2644
 TKZ  C17  C  C1     0  -0.321  25.6075  53.3616  42.5952
 TKZ  C18  C  C1     0  -0.338  26.0548  54.5728  43.0791
 TKZ  C19  C  CR5    0  -0.204  25.3302  51.7297  40.7319
 TKZ  C20  C  CR15   0  -0.220  25.1075  51.3894  39.4110
 TKZ  C21  C  CR15   0  -0.212  24.6285  50.0862  39.2406
 TKZ  S1   S  S2     0   0.260  24.9563  50.4060  41.7581
 TKZ  C22  C  CR5    0  -0.181  24.4756  49.3988  40.4291
 TKZ  C23  C  C1     0  -0.192  24.0276  48.0771  40.7186
 TKZ  C24  C  C      0  -0.156  23.5017  47.1390  39.8911
 TKZ  C25  C  CSP    0   0.038  23.2218  47.3931  38.5231
 TKZ  C26  C  C      0   0.568  23.0305  45.8018  40.3589
 TKZ  N4   N  NH1    0  -0.644  23.6388  45.3007  41.4423
 TKZ  N5   N  NS     0  -0.257  22.9957  47.5925  37.4093
 TKZ  O10  O  O      0  -0.477  22.1296  45.2359  39.7553
 TKZ  C27  C  CH2    0  -0.292  23.1822  44.1087  42.1296
 TKZ  C28  C  CH2    0  -0.481  23.5468  44.1511  43.6077
 TKZ  C29  C  CH2    0  -0.430  23.0811  45.4045  44.3488
 TKZ  C30  C  CH2    0  -0.453  21.6221  45.7872  44.1269
 TKZ  C31  C  CH2    0  -0.324  26.7973  57.1628  44.0393
 TKZ  C32  C  CH2    0  -0.595  25.3748  57.7190  44.0364
 TKZ  C33  C  C      0   0.601  24.9424  58.2115  45.3897
 TKZ  H1   H  HCH3   0   0.250  22.2512  59.7351  46.3035
 TKZ  H2   H  HCH3   0   0.238  23.0593  58.5024  47.2917
 TKZ  H3   H  HCH3   0   0.237  23.8534  60.0633  46.9922
 TKZ  H5   H  HCH1   0   0.223  20.7896  43.7884  44.0279
 TKZ  H6   H  HNH1   0   0.363  18.8287  45.8684  44.6573
 TKZ  H8   H  HNH1   0   0.368  17.6272  46.6595  43.0389
 TKZ  H9   H  HCH1   0   0.226  17.5903  45.2931  40.4465
 TKZ  H11  H  HCH2   0   0.206  15.4889  46.2593  41.1847
 TKZ  H12  H  HCH2   0   0.212  16.1015  47.0078  39.7321
 TKZ  H13  H  HCH2   0   0.223  16.9283  48.9582  41.0723
 TKZ  H14  H  HCH2   0   0.207  16.3110  48.2404  42.5303
 TKZ  H15  H  HCH2   0   0.237  29.4014  56.4498  41.1423
 TKZ  H16  H  HCH2   0   0.248  28.9639  57.7688  40.0651
 TKZ  H17  H  HCH2   0   0.247  26.9003  56.6549  39.4069
 TKZ  H18  H  HCH2   0   0.254  28.1957  55.4948  39.2119
 TKZ  H19  H  HCH2   0   0.249  28.4342  58.3107  42.4246
 TKZ  H20  H  HCH2   0   0.229  26.9975  58.3084  41.4105
 TKZ  H21  H  H      0   0.247  26.6820  53.6499  39.4109
 TKZ  H22  H  H      0   0.251  25.0730  52.7085  43.2752
 TKZ  H23  H  H      0   0.267  25.8576  54.8015  44.1165
 TKZ  H24  H  HCR5   0   0.270  25.2659  52.0719  38.5886
 TKZ  H25  H  HCR5   0   0.278  24.4040  49.6713  38.2700
 TKZ  H26  H  H      0   0.297  24.1007  47.7917  41.7634
 TKZ  H29  H  HNH1   0   0.406  24.4979  45.7194  41.7617
 TKZ  H30  H  HCH2   0   0.252  22.1016  44.0378  42.0096
 TKZ  H31  H  HCH2   0   0.245  23.6128  43.2133  41.6713
 TKZ  H32  H  HCH2   0   0.235  23.1188  43.2615  44.0746
 TKZ  H33  H  HCH2   0   0.234  24.6311  44.0554  43.7196
 TKZ  H34  H  HCH2   0   0.221  23.6962  46.2562  44.0440
 TKZ  H35  H  HCH2   0   0.227  23.2790  45.2659  45.4132
 TKZ  H36  H  HCH2   0   0.219  21.4071  46.7030  44.6872
 TKZ  H37  H  HCH2   0   0.227  21.4771  46.0476  43.0752
 TKZ  H38  H  HCH2   0   0.262  26.9038  56.3757  44.7864
 TKZ  H39  H  HCH2   0   0.267  27.4987  57.9441  44.3330
 TKZ  H40  H  HCH2   0   0.287  25.2870  58.5369  43.3160
 TKZ  H41  H  HCH2   0   0.287  24.6633  56.9549  43.7071
 TKZ  C2   C  C      0   0.713  18.8930  45.1226  42.7478

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
 TKZ  N5   C25  triple    1.154  0.020  1.154
 TKZ  C25  C24  single    1.419  0.020  1.419
 TKZ  O5   C6   deloc     1.248  0.020  1.248
 TKZ  C21  C20  aromatic  1.399  0.020  1.399
 TKZ  C21  C22  aromatic  1.382  0.020  1.382
 TKZ  C20  C19  aromatic  1.382  0.020  1.382
 TKZ  O10  C26  double    1.223  0.020  1.223
 TKZ  O4   C9   deloc     1.247  0.020  1.247
 TKZ  C24  C26  single    1.493  0.020  1.493
 TKZ  C24  C23  double    1.357  0.020  1.357
 TKZ  C11  C10  single    1.518  0.020  1.518
 TKZ  C11  C12  single    1.504  0.020  1.504
 TKZ  C6   O9   deloc     1.246  0.020  1.246
 TKZ  C6   C5   single    1.553  0.020  1.553
 TKZ  C9   O3   deloc     1.249  0.020  1.249
 TKZ  C9   C8   single    1.545  0.020  1.545
 TKZ  C26  N4   single    1.340  0.020  1.340
 TKZ  C10  C14  single    1.515  0.020  1.515
 TKZ  C15  C12  aromatic  1.380  0.020  1.380
 TKZ  C15  C16  aromatic  1.399  0.020  1.399
 TKZ  C22  C23  single    1.425  0.020  1.425
 TKZ  C22  S1   aromatic  1.735  0.020  1.735
 TKZ  C19  C16  single    1.451  0.020  1.451
 TKZ  C19  S1   aromatic  1.716  0.020  1.716
 TKZ  C12  C13  aromatic  1.416  0.020  1.416
 TKZ  C8   C7   single    1.522  0.020  1.522
 TKZ  C7   C5   single    1.532  0.020  1.532
 TKZ  C16  C17  aromatic  1.396  0.020  1.396
 TKZ  C5   N2   single    1.451  0.020  1.451
 TKZ  N4   C27  single    1.450  0.020  1.450
 TKZ  C14  N3   single    1.452  0.020  1.452
 TKZ  C27  C28  single    1.523  0.020  1.523
 TKZ  C13  N3   single    1.369  0.020  1.369
 TKZ  C13  C18  aromatic  1.408  0.020  1.408
 TKZ  O6   C2   double    1.229  0.020  1.229
 TKZ  C17  C18  aromatic  1.379  0.020  1.379
 TKZ  N2   C2   single    1.368  0.020  1.368
 TKZ  N3   C31  single    1.445  0.020  1.445
 TKZ  C2   N1   single    1.361  0.020  1.361
 TKZ  C30  C29  single    1.525  0.020  1.525
 TKZ  C30  C3   single    1.539  0.020  1.539
 TKZ  C29  C28  single    1.529  0.020  1.529
 TKZ  N1   C3   single    1.450  0.020  1.450
 TKZ  C31  C32  single    1.527  0.020  1.527
 TKZ  C3   C4   single    1.544  0.020  1.544
 TKZ  C32  C33  single    1.504  0.020  1.504
 TKZ  C4   O7   deloc     1.248  0.020  1.248
 TKZ  C4   O8   deloc     1.246  0.020  1.246
 TKZ  O2   C33  double    1.206  0.020  1.206
 TKZ  C33  O1   single    1.326  0.020  1.326
 TKZ  O1   C1   single    1.427  0.020  1.427
 TKZ  C1   H1   single    0.970  0.020  1.090
 TKZ  C1   H2   single    0.970  0.020  1.090
 TKZ  C1   H3   single    0.970  0.020  1.090
 TKZ  C3   H5   single    0.970  0.020  1.090
 TKZ  N1   H6   single    0.890  0.020  1.040
 TKZ  N2   H8   single    0.890  0.020  1.040
 TKZ  C5   H9   single    0.970  0.020  1.090
 TKZ  C7   H11  single    0.970  0.020  1.090
 TKZ  C7   H12  single    0.970  0.020  1.090
 TKZ  C8   H13  single    0.970  0.020  1.090
 TKZ  C8   H14  single    0.970  0.020  1.090
 TKZ  C10  H15  single    0.970  0.020  1.090
 TKZ  C10  H16  single    0.970  0.020  1.090
 TKZ  C11  H17  single    0.970  0.020  1.090
 TKZ  C11  H18  single    0.970  0.020  1.090
 TKZ  C14  H19  single    0.970  0.020  1.090
 TKZ  C14  H20  single    0.970  0.020  1.090
 TKZ  C15  H21  single    0.930  0.020  1.080
 TKZ  C17  H22  single    0.930  0.020  1.080
 TKZ  C18  H23  single    0.930  0.020  1.080
 TKZ  C20  H24  single    0.930  0.020  1.080
 TKZ  C21  H25  single    0.930  0.020  1.080
 TKZ  C23  H26  single    0.930  0.020  1.080
 TKZ  N4   H29  single    0.860  0.020  1.020
 TKZ  C27  H30  single    0.970  0.020  1.090
 TKZ  C27  H31  single    0.970  0.020  1.090
 TKZ  C28  H32  single    0.970  0.020  1.090
 TKZ  C28  H33  single    0.970  0.020  1.090
 TKZ  C29  H34  single    0.970  0.020  1.090
 TKZ  C29  H35  single    0.970  0.020  1.090
 TKZ  C30  H36  single    0.970  0.020  1.090
 TKZ  C30  H37  single    0.970  0.020  1.090
 TKZ  C31  H38  single    0.970  0.020  1.090
 TKZ  C31  H39  single    0.970  0.020  1.090
 TKZ  C32  H40  single    0.970  0.020  1.090
 TKZ  C32  H41  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
 TKZ  H3   C1   H2   109.19  3.000
 TKZ  H3   C1   H1   109.28  3.000
 TKZ  H2   C1   H1   109.28  3.000
 TKZ  H3   C1   O1   111.53  3.000
 TKZ  H2   C1   O1   111.53  3.000
 TKZ  H1   C1   O1   105.95  3.000
 TKZ  C33  O1   C1   117.53  3.000
 TKZ  H5   C3   C30  109.86  3.000
 TKZ  H5   C3   C4   108.96  3.000
 TKZ  C30  C3   C4   109.97  3.000
 TKZ  H5   C3   N1   108.30  3.000
 TKZ  C4   C3   N1   109.99  3.000
 TKZ  C30  C3   N1   109.74  3.000
 TKZ  H6   N1   C3   113.73  3.000
 TKZ  H6   N1   C2   119.13  3.000
 TKZ  C3   N1   C2   121.83  3.000
 TKZ  O8   C4   O7   127.16  3.000
 TKZ  O8   C4   C3   116.36  3.000
 TKZ  O7   C4   C3   116.43  3.000
 TKZ  H8   N2   C5   114.30  3.000
 TKZ  H8   N2   C2   114.86  3.000
 TKZ  C5   N2   C2   118.61  3.000
 TKZ  H9   C5   C7   106.84  3.000
 TKZ  H9   C5   C6   107.47  3.000
 TKZ  C7   C5   C6   111.09  3.000
 TKZ  H9   C5   N2   107.49  3.000
 TKZ  C7   C5   N2   110.28  3.000
 TKZ  C6   C5   N2   113.36  3.000
 TKZ  O9   C6   C5   117.84  3.000
 TKZ  C5   C6   O5   115.10  3.000
 TKZ  O9   C6   O5   127.05  3.000
 TKZ  H12  C7   H11  106.11  3.000
 TKZ  H12  C7   C8   109.30  3.000
 TKZ  H11  C7   C8   109.65  3.000
 TKZ  H12  C7   C5   107.65  3.000
 TKZ  H11  C7   C5   108.52  3.000
 TKZ  C8   C7   C5   115.21  3.000
 TKZ  H14  C8   H13  104.97  3.000
 TKZ  H14  C8   C9   107.47  3.000
 TKZ  H13  C8   C9   107.26  3.000
 TKZ  H14  C8   C7   111.17  3.000
 TKZ  H13  C8   C7   109.87  3.000
 TKZ  C9   C8   C7   115.50  3.000
 TKZ  C8   C9   O4   117.92  3.000
 TKZ  C8   C9   O3   115.71  3.000
 TKZ  O4   C9   O3   126.36  3.000
 TKZ  H16  C10  H15  107.27  3.000
 TKZ  H16  C10  C14  109.25  3.000
 TKZ  H15  C10  C14  109.71  3.000
 TKZ  H16  C10  C11  110.83  3.000
 TKZ  H15  C10  C11  110.39  3.000
 TKZ  C14  C10  C11  109.35  3.000
 TKZ  H18  C11  H17  106.32  3.000
 TKZ  H18  C11  C12  109.94  3.000
 TKZ  H17  C11  C12  109.64  3.000
 TKZ  H18  C11  C10  111.05  3.000
 TKZ  H17  C11  C10  109.18  3.000
 TKZ  C12  C11  C10  110.61  3.000
 TKZ  C15  C12  C13  119.67  3.000
 TKZ  C13  C12  C11  120.33  3.000
 TKZ  C15  C12  C11  120.00  3.000
 TKZ  C18  C13  N3   121.57  3.000
 TKZ  C18  C13  C12  117.52  3.000
 TKZ  N3   C13  C12  120.90  3.000
 TKZ  C31  N3   C14  116.15  3.000
 TKZ  C31  N3   C13  120.87  3.000
 TKZ  C14  N3   C13  120.36  3.000
 TKZ  H20  C14  H19  106.90  3.000
 TKZ  H20  C14  N3   111.22  3.000
 TKZ  H19  C14  N3   107.88  3.000
 TKZ  H20  C14  C10  109.45  3.000
 TKZ  H19  C14  C10  110.09  3.000
 TKZ  N3   C14  C10  111.20  3.000
 TKZ  H21  C15  C16  119.63  3.000
 TKZ  H21  C15  C12  117.48  3.000
 TKZ  C16  C15  C12  122.89  3.000
 TKZ  C19  C16  C17  122.24  3.000
 TKZ  C17  C16  C15  117.02  3.000
 TKZ  C19  C16  C15  120.74  3.000
 TKZ  H22  C17  C18  117.98  3.000
 TKZ  H22  C17  C16  120.61  3.000
 TKZ  C18  C17  C16  121.40  3.000
 TKZ  H23  C18  C17  117.63  3.000
 TKZ  H23  C18  C13  120.86  3.000
 TKZ  C17  C18  C13  121.50  3.000
 TKZ  S1   C19  C20  110.27  3.000
 TKZ  S1   C19  C16  121.55  3.000
 TKZ  C20  C19  C16  128.17  3.000
 TKZ  H24  C20  C21  123.09  3.000
 TKZ  H24  C20  C19  123.26  3.000
 TKZ  C21  C20  C19  113.64  3.000
 TKZ  H25  C21  C22  124.02  3.000
 TKZ  H25  C21  C20  122.61  3.000
 TKZ  C22  C21  C20  113.37  3.000
 TKZ  C22  S1   C19   92.87  3.000
 TKZ  C23  C22  S1   118.02  3.000
 TKZ  S1   C22  C21  109.84  3.000
 TKZ  C23  C22  C21  132.14  3.000
 TKZ  H26  C23  C24  115.54  3.000
 TKZ  H26  C23  C22  114.72  3.000
 TKZ  C24  C23  C22  129.72  3.000
 TKZ  C26  C24  C25  113.58  3.000
 TKZ  C26  C24  C23  123.40  3.000
 TKZ  C25  C24  C23  122.71  3.000
 TKZ  N5   C25  C24  180.00  3.000
 TKZ  O10  C26  N4   124.09  3.000
 TKZ  N4   C26  C24  116.43  3.000
 TKZ  O10  C26  C24  119.48  3.000
 TKZ  H29  N4   C27  117.38  3.000
 TKZ  H29  N4   C26  119.21  3.000
 TKZ  C27  N4   C26  123.22  3.000
 TKZ  H31  C27  H30  106.91  3.000
 TKZ  H31  C27  C28  109.57  3.000
 TKZ  H30  C27  C28  110.25  3.000
 TKZ  H31  C27  N4   110.51  3.000
 TKZ  H30  C27  N4   108.28  3.000
 TKZ  C28  C27  N4   111.21  3.000
 TKZ  H33  C28  H32  105.86  3.000
 TKZ  H33  C28  C29  108.90  3.000
 TKZ  H32  C28  C29  109.96  3.000
 TKZ  H33  C28  C27  109.51  3.000
 TKZ  H32  C28  C27  107.37  3.000
 TKZ  C29  C28  C27  114.86  3.000
 TKZ  H35  C29  H34  105.58  3.000
 TKZ  H35  C29  C30  110.33  3.000
 TKZ  H34  C29  C30  107.59  3.000
 TKZ  H35  C29  C28  108.26  3.000
 TKZ  H34  C29  C28  109.39  3.000
 TKZ  C30  C29  C28  115.26  3.000
 TKZ  H37  C30  H36  105.49  3.000
 TKZ  H37  C30  C29  109.07  3.000
 TKZ  H36  C30  C29  108.86  3.000
 TKZ  H37  C30  C3   108.07  3.000
 TKZ  H36  C30  C3   107.87  3.000
 TKZ  C29  C30  C3   116.89  3.000
 TKZ  H39  C31  H38  105.66  3.000
 TKZ  H39  C31  C32  109.80  3.000
 TKZ  H38  C31  C32  110.80  3.000
 TKZ  H39  C31  N3   107.47  3.000
 TKZ  H38  C31  N3   110.27  3.000
 TKZ  C32  C31  N3   112.55  3.000
 TKZ  H41  C32  H40  105.77  3.000
 TKZ  H41  C32  C33  108.21  3.000
 TKZ  H40  C32  C33  108.96  3.000
 TKZ  H41  C32  C31  110.59  3.000
 TKZ  H40  C32  C31  110.39  3.000
 TKZ  C33  C32  C31  112.66  3.000
 TKZ  C32  C33  O2   124.87  3.000
 TKZ  O2   C33  O1   123.56  3.000
 TKZ  C32  C33  O1   111.57  3.000
 TKZ  N2   C2   N1   115.37  3.000
 TKZ  N1   C2   O6   122.47  3.000
 TKZ  N2   C2   O6   122.02  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
 TKZ  CONST_01  C19  C16  C15  C12   180.00   0.0  0
 TKZ  CONST_02  C17  C16  C15  C12     0.00   0.0  0
 TKZ  CONST_03  C17  C18  C13  C12     0.00   0.0  0
 TKZ  CONST_04  C16  C15  C12  C13     0.00   0.0  0
 TKZ  CONST_05  C16  C17  C18  C13     0.00   0.0  0
 TKZ  CONST_06  C18  C13  C12  C15     0.00   0.0  0
 TKZ  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 TKZ  CONST_10  C21  C20  C19  C16   180.00   0.0  0
 TKZ  CONST_11  C22  S1   C19  C16   180.00   0.0  0
 TKZ  CONST_14  C19  C16  C17  C18   180.00   0.0  0
 TKZ  CONST_15  C22  C21  C20  C19     0.00   0.0  0
 TKZ  CONST_16  C21  C22  S1   C19     0.00   0.0  0
 TKZ  CONST_17  S1   C22  C21  C20     0.00   0.0  0
 TKZ  CONST_18  C22  S1   C19  C20     0.00   0.0  0
 TKZ  CONST_19  S1   C19  C20  C21     0.00   0.0  0
 TKZ  CONST_20  C23  C22  S1   C19   180.00   0.0  0
 TKZ  CONST_21  C23  C22  C21  C20   180.00   0.0  0
 TKZ  CONST_22  H21  C15  C12  C11     0.00   0.0  0
 TKZ  CONST_23  H23  C18  C13  C12   180.00   0.0  0
 TKZ  CONST_24  H22  C17  C18  C13   180.00   0.0  0
 TKZ  CONST_25  H24  C20  C19  C16     0.00   0.0  0
 TKZ  CONST_26  H25  C21  C20  C19   180.00   0.0  0
 TKZ  CONST_29  C27  N4   C26  C24   180.00   0.0  0
 TKZ  CONST_30  C27  N4   C26  O10     0.00   0.0  0
 TKZ  CONST_34  H6   N1   C2   O6    180.00   0.0  0
 TKZ  CONST_35  H29  N4   C26  C24     0.00   0.0  0
 TKZ  Var_01    C15  C12  C11  C10  -154.93  30.0  1
 TKZ  Var_02    C13  N3   C14  C10   -36.30  30.0  1
 TKZ  Var_03    N3   C14  C10  C11    58.17  30.0  1
 TKZ  Var_04    C14  C10  C11  C12   -51.85  30.0  1
 TKZ  Var_05    C14  N3   C13  C12     7.58  30.0  1
 TKZ  Var_06    C32  C31  N3   C13   -75.29  30.0  3
 TKZ  Var_07    C24  C23  C22  C21    -6.63  30.0  2
 TKZ  Var_08    C25  C24  C23  C22    -4.48   0.0  2
 TKZ  Var_09    C33  C32  C31  N3    179.46  30.0  3
 TKZ  Var_10    C32  C33  O1   C1    179.63  30.0  2
 TKZ  Var_11    C31  C32  C33  O1    174.86  30.0  1
 TKZ  Var_12    C7   C8   C9   O3    170.61  30.0  3
 TKZ  Var_13    C28  C29  C30  C3     58.57  30.0  3
 TKZ  Var_14    C9   C8   C7   C5    178.62  30.0  2
 TKZ  Var_15    O10  C26  C24  C23   150.94  30.0  2
 TKZ  Var_16    C28  C27  N4   C26  -151.43  30.0  3
 TKZ  Var_17    C29  C28  C27  N4     53.73  30.0  3
 TKZ  Var_18    C30  C29  C28  C27    48.59  30.0  2
 TKZ  Var_19    H1   C1   O1   C33   179.12  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
 TKZ  chir_01  C3  C30  N1  C4  positiv
 TKZ  chir_02  C5  N2   C6  C7  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
 TKZ  plan-1  C16  0.020
 TKZ  plan-1  C19  0.020
 TKZ  plan-1  C20  0.020
 TKZ  plan-1  C21  0.020
 TKZ  plan-1  S1   0.020
 TKZ  plan-1  C22  0.020
 TKZ  plan-1  C23  0.020
 TKZ  plan-1  H24  0.020
 TKZ  plan-1  H25  0.020
 TKZ  plan-2  O5   0.020
 TKZ  plan-2  C5   0.020
 TKZ  plan-2  C6   0.020
 TKZ  plan-2  O9   0.020
 TKZ  plan-3  O3   0.020
 TKZ  plan-3  O4   0.020
 TKZ  plan-3  C8   0.020
 TKZ  plan-3  C9   0.020
 TKZ  plan-4  C22  0.020
 TKZ  plan-4  C23  0.020
 TKZ  plan-4  C24  0.020
 TKZ  plan-4  C25  0.020
 TKZ  plan-4  C26  0.020
 TKZ  plan-4  H26  0.020
 TKZ  plan-5  O1   0.020
 TKZ  plan-5  O2   0.020
 TKZ  plan-5  C32  0.020
 TKZ  plan-5  C33  0.020
 TKZ  plan-6  C11  0.020
 TKZ  plan-6  C12  0.020
 TKZ  plan-6  C13  0.020
 TKZ  plan-6  N3   0.020
 TKZ  plan-6  C15  0.020
 TKZ  plan-6  C16  0.020
 TKZ  plan-6  C17  0.020
 TKZ  plan-6  C18  0.020
 TKZ  plan-6  C19  0.020
 TKZ  plan-6  H21  0.020
 TKZ  plan-6  H22  0.020
 TKZ  plan-6  H23  0.020
 TKZ  plan-7  C24  0.020
 TKZ  plan-7  C26  0.020
 TKZ  plan-7  N4   0.020
 TKZ  plan-7  O10  0.020
 TKZ  plan-7  C27  0.020
 TKZ  plan-7  H29  0.020
 TKZ  plan-8  O6   0.020
 TKZ  plan-8  C3   0.020
 TKZ  plan-8  N1   0.020
 TKZ  plan-8  N2   0.020
 TKZ  plan-8  C5   0.020
 TKZ  plan-8  H6   0.020
 TKZ  plan-8  H8   0.020
 TKZ  plan-8  C2   0.020
 TKZ  plan-9  C3   0.020
 TKZ  plan-9  C4   0.020
 TKZ  plan-9  O7   0.020
 TKZ  plan-9  O8   0.020

