# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 20:53:30 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: (1R,3R,7E,17beta)-17-{(2R,6R)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CC#C[C@H](O)CC12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5/C(CCC[C@]45C)=C/C=C6C[C@@H](O)C(=C)[C@H](O)C6
#
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
 TK3  TK3  (1R,3R,7E,17beta)-17-{(2R,6R)-6-hydroxy-7-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hept-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol  ligand  91  39  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TK3
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
 TK3  C29  C  CT    0  -0.090   -6.9958  -0.7308   0.0857
 TK3  C30  C  CH2   0  -0.406   -8.0864  -0.7745   1.1677
 TK3  C31  C  CH1   0  -0.247   -9.3497  -1.4534   0.6315
 TK3  C32  C  CH2   0  -0.418   -9.8736  -0.6690  -0.5738
 TK3  C33  C  CH1   0  -0.242   -8.8055  -0.6438  -1.6694
 TK3  C34  C  CH2   0  -0.418   -7.5424   0.0332  -1.1290
 TK3  C37  C  CH2   0  -0.399   -6.7022  -2.1770  -0.3531
 TK3  C36  C  CH2   0  -0.416   -9.0267  -2.8860   0.2048
 TK3  C38  C  CH2   0  -0.417   -8.4803  -2.0764  -2.0964
 TK3  C35  C  CH1   0  -0.247   -7.9593  -2.8594  -0.8898
 TK3  C26  C  CH2   0  -0.450   -5.6708  -0.1406   0.5845
 TK3  C25  C  CH1   0  -0.165   -5.6197   1.3472   0.9476
 TK3  C24  C  CSP   0   0.033   -4.2177   1.7529   1.1399
 TK3  C23  C  CSP   0   0.111   -3.0669   2.0750   1.2914
 TK3  C22  C  CH2   0  -0.607   -1.6635   2.4421   1.4400
 TK3  C20  C  CH1   0  -0.244   -0.7905   1.9742   0.2567
 TK3  C17  C  CH1   0  -0.173    0.6794   2.2929   0.5573
 TK3  C21  C  CH3   0  -0.667   -1.3059   2.5942  -1.0376
 TK3  O03  O  OH1   0  -0.648   -6.4033   1.6978   2.0674
 TK3  C13  C  CT    0  -0.064    1.7410   1.8990  -0.4976
 TK3  C14  C  CH1   0  -0.244    3.0265   1.9589   0.3696
 TK3  C15  C  CH2   0  -0.452    2.6509   1.2259   1.6462
 TK3  C16  C  CH2   0  -0.452    1.1730   1.6045   1.8589
 TK3  C12  C  CH2   0  -0.417    1.9280   2.8814  -1.6573
 TK3  C11  C  CH2   0  -0.434    3.1980   2.5886  -2.4564
 TK3  C09  C  CH2   0  -0.504    4.4517   2.5036  -1.5783
 TK3  C08  C  C     0   0.154    4.2438   1.5761  -0.4131
 TK3  C18  C  CH3   0  -0.680    1.4903   0.4808  -1.0158
 TK3  C07  C  C1    0  -0.364    5.0068   0.5130  -0.1114
 TK3  C06  C  C1    0  -0.330    6.1546   0.0374  -0.8611
 TK3  C05  C  C     0   0.115    6.8997  -1.0461  -0.5908
 TK3  C04  C  CH2   0  -0.512    8.0318  -1.4468  -1.4919
 TK3  C03  C  CH1   0  -0.000    9.3401  -1.5944  -0.7178
 TK3  C02  C  C     0   0.064    9.1211  -2.5151   0.4577
 TK3  C01  C  CH1   0   0.048    8.0115  -2.0878   1.3852
 TK3  C10  C  CH2   0  -0.526    6.7090  -1.9583   0.5864
 TK3  C28  C  C2    0  -0.603    9.8247  -3.6318   0.6073
 TK3  O01  O  OH1   0  -0.665    7.7815  -2.9806   2.4449
 TK3  O02  O  OH1   0  -0.664    9.7331  -0.3016  -0.3009
 TK3  H1   H  HCH2  0   0.212   -7.7143  -1.3179   2.0447
 TK3  H2   H  HCH2  0   0.230   -8.3325   0.2346   1.5041
 TK3  H3   H  HCH1  0   0.219  -10.1101  -1.4674   1.4184
 TK3  H4   H  HCH2  0   0.219  -10.7935  -1.1280  -0.9504
 TK3  H5   H  HCH2  0   0.219  -10.1304   0.3522  -0.2741
 TK3  H6   H  HCH1  0   0.220   -9.1747  -0.0778  -2.5304
 TK3  H7   H  HCH2  0   0.224   -7.7780   1.0667  -0.8547
 TK3  H8   H  HCH2  0   0.220   -6.7752   0.0847  -1.9114
 TK3  H9   H  HCH2  0   0.218   -5.9229  -2.1753  -1.1242
 TK3  H10  H  HCH2  0   0.219   -6.3012  -2.7437   0.4953
 TK3  H11  H  HCH2  0   0.218   -8.6694  -3.4628   1.0647
 TK3  H12  H  HCH2  0   0.219   -9.9307  -3.3878  -0.1576
 TK3  H13  H  HCH2  0   0.219   -9.3730  -2.5612  -2.5049
 TK3  H14  H  HCH2  0   0.219   -7.7310  -2.0717  -2.8952
 TK3  H15  H  HCH1  0   0.220   -7.7136  -3.8818  -1.1931
 TK3  H16  H  HCH2  0   0.232   -5.3209  -0.7215   1.4474
 TK3  H17  H  HCH2  0   0.236   -4.9225  -0.2968  -0.1995
 TK3  H18  H  HCH1  0   0.258   -6.0224   1.9321   0.1148
 TK3  H19  H  HCH2  0   0.255   -1.5784   3.5294   1.5427
 TK3  H20  H  HCH2  0   0.278   -1.2938   2.0175   2.3762
 TK3  H21  H  HCH1  0   0.225   -0.8963   0.8856   0.1875
 TK3  H22  H  HCH1  0   0.214    0.7600   3.3810   0.6915
 TK3  H23  H  HCH3  0   0.234   -0.8331   2.1601  -1.9162
 TK3  H24  H  HCH3  0   0.238   -2.3796   2.4334  -1.1425
 TK3  H25  H  HCH3  0   0.216   -1.1291   3.6721  -1.0589
 TK3  H26  H  HOH1  0   0.446   -6.1866   1.0947   2.7871
 TK3  H27  H  HCH1  0   0.231    3.1468   3.0222   0.6324
 TK3  H28  H  HCH2  0   0.222    2.7558   0.1455   1.5276
 TK3  H29  H  HCH2  0   0.236    3.2830   1.5137   2.4876
 TK3  H30  H  HCH2  0   0.235    1.0549   2.2704   2.7146
 TK3  H31  H  HCH2  0   0.226    0.5790   0.7137   2.0791
 TK3  H32  H  HCH2  0   0.232    1.0740   2.8671  -2.3351
 TK3  H33  H  HCH2  0   0.212    1.9827   3.8962  -1.2455
 TK3  H34  H  HCH2  0   0.222    3.0845   1.6520  -3.0091
 TK3  H35  H  HCH2  0   0.234    3.3403   3.3675  -3.2092
 TK3  H36  H  HCH2  0   0.245    5.3106   2.2255  -2.1888
 TK3  H37  H  HCH2  0   0.231    4.6667   3.5030  -1.1804
 TK3  H38  H  HCH3  0   0.232    1.2762  -0.2216  -0.2077
 TK3  H39  H  HCH3  0   0.231    0.6363   0.4584  -1.6957
 TK3  H40  H  HCH3  0   0.238    2.3494   0.0862  -1.5583
 TK3  H41  H  H     0   0.228    4.7276  -0.0601   0.7655
 TK3  H42  H  H     0   0.230    6.4285   0.5969  -1.7498
 TK3  H43  H  HCH2  0   0.249    7.8123  -2.4174  -1.9506
 TK3  H44  H  HCH2  0   0.253    8.1586  -0.7283  -2.3053
 TK3  H45  H  HCH1  0   0.225   10.0937  -2.0404  -1.3804
 TK3  H46  H  HCH1  0   0.220    8.2589  -1.0890   1.7727
 TK3  H47  H  HCH2  0   0.256    5.9162  -1.6158   1.2514
 TK3  H48  H  HCH2  0   0.244    6.4294  -2.9572   0.2289
 TK3  H49  H  H     0   0.238    9.6585  -4.3254   1.4210
 TK3  H50  H  H     0   0.240   10.6011  -3.8969  -0.1004
 TK3  H51  H  HOH1  0   0.454    8.5501  -2.9691   3.0247
 TK3  H52  H  HOH1  0   0.451   10.5651  -0.3813   0.1769

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
 TK3  C28  C02  double  1.328  0.020  1.328
 TK3  O01  C01  single  1.405  0.020  1.405
 TK3  C02  C01  single  1.508  0.020  1.508
 TK3  C02  C03  single  1.509  0.020  1.509
 TK3  C01  C10  single  1.533  0.020  1.533
 TK3  C03  C04  single  1.527  0.020  1.527
 TK3  C03  O02  single  1.414  0.020  1.414
 TK3  C10  C05  single  1.502  0.020  1.502
 TK3  C04  C05  single  1.501  0.020  1.501
 TK3  C35  C38  single  1.530  0.020  1.530
 TK3  C35  C37  single  1.528  0.020  1.528
 TK3  C35  C36  single  1.529  0.020  1.529
 TK3  C38  C33  single  1.530  0.020  1.530
 TK3  C05  C06  double  1.342  0.020  1.342
 TK3  C37  C29  single  1.540  0.020  1.540
 TK3  C36  C31  single  1.529  0.020  1.529
 TK3  C06  C07  single  1.451  0.020  1.451
 TK3  C33  C34  single  1.532  0.020  1.532
 TK3  C33  C32  single  1.530  0.020  1.530
 TK3  C29  C34  single  1.536  0.020  1.536
 TK3  C29  C26  single  1.534  0.020  1.534
 TK3  C29  C30  single  1.537  0.020  1.537
 TK3  C31  C32  single  1.531  0.020  1.531
 TK3  C31  C30  single  1.531  0.020  1.531
 TK3  C18  C13  single  1.531  0.020  1.531
 TK3  C07  C08  double  1.343  0.020  1.343
 TK3  C26  C25  single  1.532  0.020  1.532
 TK3  C08  C09  single  1.504  0.020  1.504
 TK3  C08  C14  single  1.497  0.020  1.497
 TK3  C11  C09  single  1.533  0.020  1.533
 TK3  C11  C12  single  1.529  0.020  1.529
 TK3  C13  C14  single  1.552  0.020  1.552
 TK3  C13  C12  single  1.531  0.020  1.531
 TK3  C13  C17  single  1.548  0.020  1.548
 TK3  C15  C14  single  1.519  0.020  1.519
 TK3  C15  C16  single  1.540  0.020  1.540
 TK3  C25  O03  single  1.411  0.020  1.411
 TK3  C25  C24  single  1.472  0.020  1.472
 TK3  C16  C17  single  1.553  0.020  1.553
 TK3  C24  C23  triple  1.205  0.020  1.205
 TK3  C20  C17  single  1.534  0.020  1.534
 TK3  C20  C21  single  1.525  0.020  1.525
 TK3  C20  C22  single  1.543  0.020  1.543
 TK3  C23  C22  single  1.458  0.020  1.458
 TK3  C30  H1   single  0.970  0.020  1.090
 TK3  C30  H2   single  0.970  0.020  1.090
 TK3  C31  H3   single  0.970  0.020  1.090
 TK3  C32  H4   single  0.970  0.020  1.090
 TK3  C32  H5   single  0.970  0.020  1.090
 TK3  C33  H6   single  0.970  0.020  1.090
 TK3  C34  H7   single  0.970  0.020  1.090
 TK3  C34  H8   single  0.970  0.020  1.090
 TK3  C37  H9   single  0.970  0.020  1.090
 TK3  C37  H10  single  0.970  0.020  1.090
 TK3  C36  H11  single  0.970  0.020  1.090
 TK3  C36  H12  single  0.970  0.020  1.090
 TK3  C38  H13  single  0.970  0.020  1.090
 TK3  C38  H14  single  0.970  0.020  1.090
 TK3  C35  H15  single  0.970  0.020  1.090
 TK3  C26  H16  single  0.970  0.020  1.090
 TK3  C26  H17  single  0.970  0.020  1.090
 TK3  C25  H18  single  0.970  0.020  1.090
 TK3  C22  H19  single  0.970  0.020  1.090
 TK3  C22  H20  single  0.970  0.020  1.090
 TK3  C20  H21  single  0.970  0.020  1.090
 TK3  C17  H22  single  0.970  0.020  1.090
 TK3  C21  H23  single  0.970  0.020  1.090
 TK3  C21  H24  single  0.970  0.020  1.090
 TK3  C21  H25  single  0.970  0.020  1.090
 TK3  O03  H26  single  0.850  0.020  0.980
 TK3  C14  H27  single  0.970  0.020  1.090
 TK3  C15  H28  single  0.970  0.020  1.090
 TK3  C15  H29  single  0.970  0.020  1.090
 TK3  C16  H30  single  0.970  0.020  1.090
 TK3  C16  H31  single  0.970  0.020  1.090
 TK3  C12  H32  single  0.970  0.020  1.090
 TK3  C12  H33  single  0.970  0.020  1.090
 TK3  C11  H34  single  0.970  0.020  1.090
 TK3  C11  H35  single  0.970  0.020  1.090
 TK3  C09  H36  single  0.970  0.020  1.090
 TK3  C09  H37  single  0.970  0.020  1.090
 TK3  C18  H38  single  0.970  0.020  1.090
 TK3  C18  H39  single  0.970  0.020  1.090
 TK3  C18  H40  single  0.970  0.020  1.090
 TK3  C07  H41  single  0.930  0.020  1.080
 TK3  C06  H42  single  0.930  0.020  1.080
 TK3  C04  H43  single  0.970  0.020  1.090
 TK3  C04  H44  single  0.970  0.020  1.090
 TK3  C03  H45  single  0.970  0.020  1.090
 TK3  C01  H46  single  0.970  0.020  1.090
 TK3  C10  H47  single  0.970  0.020  1.090
 TK3  C10  H48  single  0.970  0.020  1.090
 TK3  C28  H49  single  0.930  0.020  1.080
 TK3  C28  H50  single  0.930  0.020  1.080
 TK3  O01  H51  single  0.850  0.020  0.980
 TK3  O02  H52  single  0.850  0.020  0.980

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
 TK3  C26  C29  C37  106.82  3.000
 TK3  C26  C29  C34  111.92  3.000
 TK3  C37  C29  C34  108.05  3.000
 TK3  C26  C29  C30  113.26  3.000
 TK3  C34  C29  C30  108.57  3.000
 TK3  C37  C29  C30  108.01  3.000
 TK3  H2   C30  H1   106.74  3.000
 TK3  H2   C30  C31  109.38  3.000
 TK3  H1   C30  C31  109.90  3.000
 TK3  H2   C30  C29  110.52  3.000
 TK3  H1   C30  C29  109.65  3.000
 TK3  C31  C30  C29  110.58  3.000
 TK3  H3   C31  C36  109.60  3.000
 TK3  H3   C31  C32  109.57  3.000
 TK3  C36  C31  C32  109.43  3.000
 TK3  H3   C31  C30  109.10  3.000
 TK3  C32  C31  C30  109.33  3.000
 TK3  C36  C31  C30  109.81  3.000
 TK3  H5   C32  H4   106.75  3.000
 TK3  H5   C32  C33  110.14  3.000
 TK3  H4   C32  C33  110.30  3.000
 TK3  H5   C32  C31  110.04  3.000
 TK3  H4   C32  C31  110.11  3.000
 TK3  C33  C32  C31  109.47  3.000
 TK3  H6   C33  C38  109.66  3.000
 TK3  H6   C33  C34  109.10  3.000
 TK3  C38  C33  C34  109.69  3.000
 TK3  H6   C33  C32  109.66  3.000
 TK3  C34  C33  C32  109.28  3.000
 TK3  C38  C33  C32  109.44  3.000
 TK3  H8   C34  H7   106.55  3.000
 TK3  H8   C34  C33  110.23  3.000
 TK3  H7   C34  C33  109.15  3.000
 TK3  H8   C34  C29  109.79  3.000
 TK3  H7   C34  C29  110.37  3.000
 TK3  C33  C34  C29  110.66  3.000
 TK3  H10  C37  H9   106.58  3.000
 TK3  H10  C37  C35  109.99  3.000
 TK3  H9   C37  C35  109.78  3.000
 TK3  H10  C37  C29  109.56  3.000
 TK3  H9   C37  C29  109.54  3.000
 TK3  C35  C37  C29  111.27  3.000
 TK3  H12  C36  H11  106.72  3.000
 TK3  H12  C36  C35  110.32  3.000
 TK3  H11  C36  C35  110.09  3.000
 TK3  H12  C36  C31  110.31  3.000
 TK3  H11  C36  C31  110.06  3.000
 TK3  C35  C36  C31  109.32  3.000
 TK3  H14  C38  H13  106.71  3.000
 TK3  H14  C38  C35  110.15  3.000
 TK3  H13  C38  C35  110.20  3.000
 TK3  H14  C38  C33  110.18  3.000
 TK3  H13  C38  C33  110.21  3.000
 TK3  C35  C38  C33  109.36  3.000
 TK3  H15  C35  C38  109.64  3.000
 TK3  H15  C35  C36  109.80  3.000
 TK3  C38  C35  C36  109.62  3.000
 TK3  H15  C35  C37  109.26  3.000
 TK3  C36  C35  C37  109.31  3.000
 TK3  C38  C35  C37  109.19  3.000
 TK3  H17  C26  H16  105.63  3.000
 TK3  H17  C26  C25  106.58  3.000
 TK3  H16  C26  C25  108.48  3.000
 TK3  H17  C26  C29  107.61  3.000
 TK3  H16  C26  C29  109.11  3.000
 TK3  C25  C26  C29  118.65  3.000
 TK3  H18  C25  O03  105.47  3.000
 TK3  H18  C25  C24  107.61  3.000
 TK3  O03  C25  C24  110.90  3.000
 TK3  H18  C25  C26  109.05  3.000
 TK3  C24  C25  C26  109.29  3.000
 TK3  O03  C25  C26  114.25  3.000
 TK3  C23  C24  C25  180.00  3.000
 TK3  C22  C23  C24  180.00  3.000
 TK3  H20  C22  H19  106.21  3.000
 TK3  H20  C22  C20  110.35  3.000
 TK3  H19  C22  C20  109.20  3.000
 TK3  H20  C22  C23  108.38  3.000
 TK3  H19  C22  C23  109.52  3.000
 TK3  C20  C22  C23  112.96  3.000
 TK3  H21  C20  C21  108.52  3.000
 TK3  H21  C20  C17  108.14  3.000
 TK3  C21  C20  C17  113.94  3.000
 TK3  H21  C20  C22  107.15  3.000
 TK3  C21  C20  C22  109.66  3.000
 TK3  C17  C20  C22  109.20  3.000
 TK3  H22  C17  C16  108.25  3.000
 TK3  H22  C17  C13  106.55  3.000
 TK3  C16  C17  C13  103.91  3.000
 TK3  H22  C17  C20  107.45  3.000
 TK3  C16  C17  C20  112.13  3.000
 TK3  C13  C17  C20  118.10  3.000
 TK3  H25  C21  H24  107.63  3.000
 TK3  H25  C21  H23  107.91  3.000
 TK3  H24  C21  H23  106.94  3.000
 TK3  H25  C21  C20  111.28  3.000
 TK3  H24  C21  C20  110.76  3.000
 TK3  H23  C21  C20  112.11  3.000
 TK3  H26  O03  C25  108.20  3.000
 TK3  C18  C13  C12  110.98  3.000
 TK3  C12  C13  C14  107.29  3.000
 TK3  C18  C13  C14  111.14  3.000
 TK3  C12  C13  C17  115.89  3.000
 TK3  C14  C13  C17  100.23  3.000
 TK3  C18  C13  C17  110.75  3.000
 TK3  H27  C14  C08  106.42  3.000
 TK3  H27  C14  C15  106.99  3.000
 TK3  C08  C14  C15  121.13  3.000
 TK3  H27  C14  C13  105.13  3.000
 TK3  C15  C14  C13  104.25  3.000
 TK3  C08  C14  C13  111.81  3.000
 TK3  H29  C15  H28  106.80  3.000
 TK3  H29  C15  C16  112.62  3.000
 TK3  H28  C15  C16  110.51  3.000
 TK3  H29  C15  C14  112.18  3.000
 TK3  H28  C15  C14  111.25  3.000
 TK3  C16  C15  C14  103.57  3.000
 TK3  H31  C16  H30  106.30  3.000
 TK3  H31  C16  C15  110.42  3.000
 TK3  H30  C16  C15  111.24  3.000
 TK3  H31  C16  C17  110.94  3.000
 TK3  H30  C16  C17  110.64  3.000
 TK3  C15  C16  C17  107.35  3.000
 TK3  H33  C12  H32  106.54  3.000
 TK3  H33  C12  C11  109.40  3.000
 TK3  H32  C12  C11  108.86  3.000
 TK3  H33  C12  C13  108.39  3.000
 TK3  H32  C12  C13  111.51  3.000
 TK3  C11  C12  C13  111.99  3.000
 TK3  H35  C11  H34  106.01  3.000
 TK3  H35  C11  C09  109.14  3.000
 TK3  H34  C11  C09  109.08  3.000
 TK3  H35  C11  C12  109.37  3.000
 TK3  H34  C11  C12  110.00  3.000
 TK3  C09  C11  C12  112.99  3.000
 TK3  H37  C09  H36  106.33  3.000
 TK3  H37  C09  C08  107.94  3.000
 TK3  H36  C09  C08  112.69  3.000
 TK3  H37  C09  C11  108.51  3.000
 TK3  H36  C09  C11  109.74  3.000
 TK3  C08  C09  C11  111.41  3.000
 TK3  C07  C08  C09  125.72  3.000
 TK3  C09  C08  C14  111.09  3.000
 TK3  C07  C08  C14  123.16  3.000
 TK3  H40  C18  H39  107.40  3.000
 TK3  H40  C18  H38  106.86  3.000
 TK3  H39  C18  H38  107.12  3.000
 TK3  H40  C18  C13  112.02  3.000
 TK3  H39  C18  C13  110.97  3.000
 TK3  H38  C18  C13  112.19  3.000
 TK3  H41  C07  C06  116.64  3.000
 TK3  H41  C07  C08  116.99  3.000
 TK3  C06  C07  C08  126.36  3.000
 TK3  H42  C06  C05  116.16  3.000
 TK3  H42  C06  C07  116.98  3.000
 TK3  C05  C06  C07  126.84  3.000
 TK3  C10  C05  C04  113.84  3.000
 TK3  C04  C05  C06  120.87  3.000
 TK3  C10  C05  C06  125.29  3.000
 TK3  H44  C04  H43  107.10  3.000
 TK3  H44  C04  C03  109.97  3.000
 TK3  H43  C04  C03  107.35  3.000
 TK3  H44  C04  C05  111.02  3.000
 TK3  H43  C04  C05  109.67  3.000
 TK3  C03  C04  C05  111.56  3.000
 TK3  H45  C03  O02  111.01  3.000
 TK3  H45  C03  C02  108.77  3.000
 TK3  O02  C03  C02  111.62  3.000
 TK3  H45  C03  C04  108.74  3.000
 TK3  O02  C03  C04  107.41  3.000
 TK3  C02  C03  C04  109.24  3.000
 TK3  C28  C02  C01  123.97  3.000
 TK3  C01  C02  C03  114.39  3.000
 TK3  C28  C02  C03  121.58  3.000
 TK3  H46  C01  O01  110.39  3.000
 TK3  H46  C01  C10  107.34  3.000
 TK3  O01  C01  C10  107.91  3.000
 TK3  H46  C01  C02  107.97  3.000
 TK3  C10  C01  C02  109.18  3.000
 TK3  O01  C01  C02  113.85  3.000
 TK3  H48  C10  H47  107.43  3.000
 TK3  H48  C10  C01  108.02  3.000
 TK3  H47  C10  C01  109.06  3.000
 TK3  H48  C10  C05  109.27  3.000
 TK3  H47  C10  C05  112.32  3.000
 TK3  C01  C10  C05  110.60  3.000
 TK3  H50  C28  H49  116.39  3.000
 TK3  H50  C28  C02  120.78  3.000
 TK3  H49  C28  C02  122.83  3.000
 TK3  H51  O01  C01  108.42  3.000
 TK3  H52  O02  C03  108.11  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
 TK3  Var_01  C14  C15  C16  C17    11.41  30.0  1
 TK3  Var_02  C09  C11  C12  C13   -52.83  30.0  1
 TK3  Var_03  C11  C09  C08  C14   -53.96  30.0  1
 TK3  Var_04  C08  C09  C11  C12    50.57  30.0  1
 TK3  Var_05  C01  C10  C05  C04    54.88  30.0  1
 TK3  Var_06  C10  C05  C04  C03   -54.34  30.0  1
 TK3  Var_07  C06  C07  C08  C14   176.44  30.0  3
 TK3  Var_08  C05  C06  C07  C08  -177.88  30.0  1
 TK3  Var_09  H49  C28  C02  C03  -177.58  30.0  2
 TK3  Var_10  C20  C22  C23  C24     6.96  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
 TK3  chir_01  C29  C34  C26  C30  negativ
 TK3  chir_02  C31  C36  C32  C30  positiv
 TK3  chir_03  C33  C32  C34  C38  negativ
 TK3  chir_04  C35  C38  C37  C36  negativ
 TK3  chir_05  C25  O03  C26  C24  positiv
 TK3  chir_06  C20  C22  C21  C17  negativ
 TK3  chir_07  C17  C20  C16  C13  negativ
 TK3  chir_08  C13  C12  C14  C17  negativ
 TK3  chir_09  C14  C15  C13  C08  positiv
 TK3  chir_10  C03  O02  C04  C02  positiv
 TK3  chir_11  C01  O01  C10  C02  positiv

