# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 13:09:56 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-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)C12CC3CC(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
 TKA  TKA  (1R,3R,7E,17beta)-17-{(2R,6S)-6-hydroxy-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-4-yn-2-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol  ligand  88  38  .  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_TKA
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
 TKA  C29  C  CT    0  -0.124   3.4500    5.0619   2.1238
 TKA  C30  C  CH2   0  -0.410   4.0246    3.6383   2.0976
 TKA  C31  C  CH1   0  -0.245   4.2289    3.1152   3.5203
 TKA  C32  C  CH2   0  -0.417   5.1960    4.0288   4.2738
 TKA  C33  C  CH1   0  -0.249   4.6218    5.4452   4.3196
 TKA  C34  C  CH2   0  -0.406   4.4238    5.9660   2.8943
 TKA  C37  C  CH2   0  -0.437   2.1073    5.0338   2.8656
 TKA  C36  C  CH2   0  -0.418   2.8807    3.0923   4.2438
 TKA  C38  C  CH2   0  -0.418   3.2726    5.4268   5.0412
 TKA  C35  C  CH1   0  -0.242   2.3049    4.5088   4.2907
 TKA  C25  C  CH1   0  -0.102   3.2987    5.5866   0.6801
 TKA  C24  C  CSP   0   0.051   2.4633    4.7027  -0.1422
 TKA  O03  O  OH1   0  -0.657   2.8365    6.9190   0.6140
 TKA  C23  C  CSP   0   0.076   1.7719    3.9764  -0.8093
 TKA  C22  C  CH2   0  -0.618   0.9557    3.0664  -1.6014
 TKA  C20  C  CH1   0  -0.244   0.0809    2.1245  -0.7479
 TKA  C21  C  CH3   0  -0.672  -0.9075    2.9485   0.0683
 TKA  C17  C  CH1   0  -0.171  -0.5762    1.0970  -1.6759
 TKA  C13  C  CT    0  -0.064  -1.5449    0.0524  -1.0717
 TKA  C14  C  CH1   0  -0.244  -1.5943   -0.9671  -2.2387
 TKA  C15  C  CH2   0  -0.457  -0.1356   -1.1643  -2.6183
 TKA  C16  C  CH2   0  -0.450   0.4765    0.2353  -2.4246
 TKA  C12  C  CH2   0  -0.418  -2.9761    0.5300  -0.8100
 TKA  C11  C  CH2   0  -0.435  -3.9236   -0.6396  -0.5381
 TKA  C09  C  CH2   0  -0.505  -3.8849   -1.7001  -1.6436
 TKA  C08  C  C     0   0.157  -2.4769   -2.1386  -1.9419
 TKA  C18  C  CH3   0  -0.680  -0.9472   -0.5842   0.1849
 TKA  C07  C  C1    0  -0.368  -2.0360   -3.4068  -1.9482
 TKA  C06  C  C1    0  -0.328  -2.8276   -4.5938  -1.6800
 TKA  C05  C  C     0   0.115  -2.3968   -5.8646  -1.6866
 TKA  C04  C  CH2   0  -0.510  -3.3322   -7.0052  -1.4105
 TKA  C03  C  CH1   0  -0.004  -3.3461   -7.9956  -2.5746
 TKA  C02  C  C     0   0.067  -1.9315   -8.4235  -2.8821
 TKA  C01  C  CH1   0   0.048  -0.9872   -7.2838  -3.1746
 TKA  C10  C  CH2   0  -0.527  -0.9951   -6.3065  -1.9924
 TKA  C28  C  C2    0  -0.604  -1.5645   -9.6994  -2.8378
 TKA  O01  O  OH1   0  -0.665   0.3402   -7.6875  -3.3929
 TKA  O02  O  OH1   0  -0.663  -3.9438   -7.3428  -3.6773
 TKA  H1   H  HCH2  0   0.234   3.3472    2.9716   1.5548
 TKA  H2   H  HCH2  0   0.221   4.9748    3.6340   1.5503
 TKA  H3   H  HCH1  0   0.223   4.6386    2.1018   3.4721
 TKA  H4   H  HCH2  0   0.221   5.3566    3.6521   5.2892
 TKA  H5   H  HCH2  0   0.220   6.1738    4.0355   3.7814
 TKA  H6   H  HCH1  0   0.222   5.3137    6.1062   4.8505
 TKA  H7   H  HCH2  0   0.219   5.3859    6.0002   2.3695
 TKA  H8   H  HCH2  0   0.227   4.0437    6.9907   2.9264
 TKA  H9   H  HCH2  0   0.218   1.6715    6.0384   2.9172
 TKA  H10  H  HCH2  0   0.240   1.3929    4.4010   2.3270
 TKA  H11  H  HCH2  0   0.220   2.1870    2.4170   3.7313
 TKA  H12  H  HCH2  0   0.221   3.0052    2.7036   5.2600
 TKA  H13  H  HCH2  0   0.222   3.4003    5.0793   6.0718
 TKA  H14  H  HCH2  0   0.220   2.8624    6.4403   5.0985
 TKA  H15  H  HCH1  0   0.224   1.3388    4.4942   4.8039
 TKA  H16  H  HCH1  0   0.251   4.3039    5.6096   0.2416
 TKA  H17  H  HOH1  0   0.447   1.9208    6.9398   0.9109
 TKA  H18  H  HCH2  0   0.257   0.3092    3.6454  -2.2697
 TKA  H19  H  HCH2  0   0.281   1.6209    2.4899  -2.2486
 TKA  H20  H  HCH1  0   0.224   0.7473    1.5953  -0.0560
 TKA  H21  H  HCH3  0   0.216  -1.6431    3.4340  -0.5772
 TKA  H22  H  HCH3  0   0.233  -1.4474    2.3380   0.7887
 TKA  H23  H  HCH3  0   0.243  -0.3918    3.7275   0.6330
 TKA  H24  H  HCH1  0   0.214  -1.1527    1.6605  -2.4245
 TKA  H25  H  HCH1  0   0.232  -2.0714   -0.4251  -3.0709
 TKA  H26  H  HCH2  0   0.223   0.3459   -1.8901  -1.9594
 TKA  H27  H  HCH2  0   0.236  -0.0192   -1.5365  -3.6372
 TKA  H28  H  HCH2  0   0.236   0.7385    0.6876  -3.3818
 TKA  H29  H  HCH2  0   0.226   1.4035    0.1788  -1.8479
 TKA  H30  H  HCH2  0   0.232  -3.0212    1.2261   0.0293
 TKA  H31  H  HCH2  0   0.212  -3.3340    1.0778  -1.6892
 TKA  H32  H  HCH2  0   0.222  -3.6776   -1.1047   0.4197
 TKA  H33  H  HCH2  0   0.234  -4.9443   -0.2632  -0.4381
 TKA  H34  H  HCH2  0   0.245  -4.5354   -2.5330  -1.3773
 TKA  H35  H  HCH2  0   0.230  -4.3044   -1.2601  -2.5567
 TKA  H36  H  HCH3  0   0.237  -1.4954   -1.4778   0.4845
 TKA  H37  H  HCH3  0   0.233   0.0913   -0.8866   0.0415
 TKA  H38  H  HCH3  0   0.231  -0.9674    0.1091   1.0278
 TKA  H39  H  H     0   0.231  -0.9896   -3.5634  -2.1864
 TKA  H40  H  H     0   0.230  -3.8779   -4.4426  -1.4508
 TKA  H41  H  HCH2  0   0.247  -3.0037   -7.5506  -0.5189
 TKA  H42  H  HCH2  0   0.252  -4.3467   -6.6513  -1.2135
 TKA  H43  H  HCH1  0   0.226  -3.9285   -8.8788  -2.2800
 TKA  H44  H  HCH1  0   0.220  -1.3723   -6.7419  -4.0503
 TKA  H45  H  HCH2  0   0.256  -0.3315   -5.4710  -2.2141
 TKA  H46  H  HCH2  0   0.244  -0.5832   -6.8270  -1.1190
 TKA  H47  H  H     0   0.238  -0.5484  -10.0252  -3.0181
 TKA  H48  H  H     0   0.240  -2.2839  -10.4769  -2.6102
 TKA  H49  H  HOH1  0   0.454   0.3764   -8.1835  -4.2172
 TKA  H50  H  HOH1  0   0.451  -3.9940   -7.9723  -4.4038

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
 TKA  C28  C02  double  1.328  0.020  1.328
 TKA  O01  C01  single  1.405  0.020  1.405
 TKA  C02  C01  single  1.509  0.020  1.509
 TKA  C02  C03  single  1.510  0.020  1.510
 TKA  C01  C10  single  1.534  0.020  1.534
 TKA  C03  O02  single  1.414  0.020  1.414
 TKA  C03  C04  single  1.528  0.020  1.528
 TKA  C10  C05  single  1.501  0.020  1.501
 TKA  C04  C05  single  1.501  0.020  1.501
 TKA  C05  C06  double  1.342  0.020  1.342
 TKA  C06  C07  single  1.452  0.020  1.452
 TKA  C07  C08  double  1.343  0.020  1.343
 TKA  C08  C09  single  1.505  0.020  1.505
 TKA  C08  C14  single  1.497  0.020  1.497
 TKA  C18  C13  single  1.530  0.020  1.530
 TKA  C15  C14  single  1.520  0.020  1.520
 TKA  C15  C16  single  1.540  0.020  1.540
 TKA  C09  C11  single  1.532  0.020  1.532
 TKA  C14  C13  single  1.550  0.020  1.550
 TKA  C36  C35  single  1.530  0.020  1.530
 TKA  C36  C31  single  1.530  0.020  1.530
 TKA  C35  C37  single  1.532  0.020  1.532
 TKA  C35  C38  single  1.530  0.020  1.530
 TKA  C11  C12  single  1.530  0.020  1.530
 TKA  C16  C17  single  1.553  0.020  1.553
 TKA  C13  C12  single  1.531  0.020  1.531
 TKA  C13  C17  single  1.547  0.020  1.547
 TKA  C37  C29  single  1.534  0.020  1.534
 TKA  C17  C20  single  1.533  0.020  1.533
 TKA  C31  C30  single  1.530  0.020  1.530
 TKA  C31  C32  single  1.529  0.020  1.529
 TKA  C30  C29  single  1.535  0.020  1.535
 TKA  C38  C33  single  1.530  0.020  1.530
 TKA  C20  C22  single  1.543  0.020  1.543
 TKA  C20  C21  single  1.524  0.020  1.524
 TKA  C29  C25  single  1.543  0.020  1.543
 TKA  C29  C34  single  1.536  0.020  1.536
 TKA  C25  C24  single  1.468  0.020  1.468
 TKA  C25  O03  single  1.412  0.020  1.412
 TKA  C24  C23  triple  1.204  0.020  1.204
 TKA  C23  C22  single  1.457  0.020  1.457
 TKA  C32  C33  single  1.529  0.020  1.529
 TKA  C33  C34  single  1.530  0.020  1.530
 TKA  C30  H1   single  0.970  0.020  1.090
 TKA  C30  H2   single  0.970  0.020  1.090
 TKA  C31  H3   single  0.970  0.020  1.090
 TKA  C32  H4   single  0.970  0.020  1.090
 TKA  C32  H5   single  0.970  0.020  1.090
 TKA  C33  H6   single  0.970  0.020  1.090
 TKA  C34  H7   single  0.970  0.020  1.090
 TKA  C34  H8   single  0.970  0.020  1.090
 TKA  C37  H9   single  0.970  0.020  1.090
 TKA  C37  H10  single  0.970  0.020  1.090
 TKA  C36  H11  single  0.970  0.020  1.090
 TKA  C36  H12  single  0.970  0.020  1.090
 TKA  C38  H13  single  0.970  0.020  1.090
 TKA  C38  H14  single  0.970  0.020  1.090
 TKA  C35  H15  single  0.970  0.020  1.090
 TKA  C25  H16  single  0.970  0.020  1.090
 TKA  O03  H17  single  0.850  0.020  0.980
 TKA  C22  H18  single  0.970  0.020  1.090
 TKA  C22  H19  single  0.970  0.020  1.090
 TKA  C20  H20  single  0.970  0.020  1.090
 TKA  C21  H21  single  0.970  0.020  1.090
 TKA  C21  H22  single  0.970  0.020  1.090
 TKA  C21  H23  single  0.970  0.020  1.090
 TKA  C17  H24  single  0.970  0.020  1.090
 TKA  C14  H25  single  0.970  0.020  1.090
 TKA  C15  H26  single  0.970  0.020  1.090
 TKA  C15  H27  single  0.970  0.020  1.090
 TKA  C16  H28  single  0.970  0.020  1.090
 TKA  C16  H29  single  0.970  0.020  1.090
 TKA  C12  H30  single  0.970  0.020  1.090
 TKA  C12  H31  single  0.970  0.020  1.090
 TKA  C11  H32  single  0.970  0.020  1.090
 TKA  C11  H33  single  0.970  0.020  1.090
 TKA  C09  H34  single  0.970  0.020  1.090
 TKA  C09  H35  single  0.970  0.020  1.090
 TKA  C18  H36  single  0.970  0.020  1.090
 TKA  C18  H37  single  0.970  0.020  1.090
 TKA  C18  H38  single  0.970  0.020  1.090
 TKA  C07  H39  single  0.930  0.020  1.080
 TKA  C06  H40  single  0.930  0.020  1.080
 TKA  C04  H41  single  0.970  0.020  1.090
 TKA  C04  H42  single  0.970  0.020  1.090
 TKA  C03  H43  single  0.970  0.020  1.090
 TKA  C01  H44  single  0.970  0.020  1.090
 TKA  C10  H45  single  0.970  0.020  1.090
 TKA  C10  H46  single  0.970  0.020  1.090
 TKA  C28  H47  single  0.930  0.020  1.080
 TKA  C28  H48  single  0.930  0.020  1.080
 TKA  O01  H49  single  0.850  0.020  0.980
 TKA  O02  H50  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
 TKA  C25  C29  C37  111.88  3.000
 TKA  C25  C29  C34  109.34  3.000
 TKA  C37  C29  C34  108.84  3.000
 TKA  C34  C29  C30  108.48  3.000
 TKA  C25  C29  C30  109.63  3.000
 TKA  C37  C29  C30  108.59  3.000
 TKA  H2   C30  H1   106.64  3.000
 TKA  H2   C30  C31  110.31  3.000
 TKA  H1   C30  C31  109.61  3.000
 TKA  H2   C30  C29  109.66  3.000
 TKA  H1   C30  C29  109.98  3.000
 TKA  C31  C30  C29  110.56  3.000
 TKA  H3   C31  C36  109.69  3.000
 TKA  H3   C31  C32  109.77  3.000
 TKA  C36  C31  C32  109.47  3.000
 TKA  H3   C31  C30  109.02  3.000
 TKA  C32  C31  C30  109.79  3.000
 TKA  C36  C31  C30  109.10  3.000
 TKA  H5   C32  H4   106.75  3.000
 TKA  H5   C32  C33  110.07  3.000
 TKA  H4   C32  C33  110.24  3.000
 TKA  H5   C32  C31  110.30  3.000
 TKA  H4   C32  C31  110.13  3.000
 TKA  C33  C32  C31  109.31  3.000
 TKA  H6   C33  C38  109.63  3.000
 TKA  H6   C33  C34  109.15  3.000
 TKA  C38  C33  C34  109.23  3.000
 TKA  H6   C33  C32  109.67  3.000
 TKA  C34  C33  C32  109.63  3.000
 TKA  C38  C33  C32  109.52  3.000
 TKA  H8   C34  H7   106.85  3.000
 TKA  H8   C34  C33  109.67  3.000
 TKA  H7   C34  C33  110.06  3.000
 TKA  H8   C34  C29  110.24  3.000
 TKA  H7   C34  C29  109.54  3.000
 TKA  C33  C34  C29  110.42  3.000
 TKA  H10  C37  H9   107.04  3.000
 TKA  H10  C37  C35  110.09  3.000
 TKA  H9   C37  C35  108.77  3.000
 TKA  H10  C37  C29  110.09  3.000
 TKA  H9   C37  C29  110.72  3.000
 TKA  C35  C37  C29  110.08  3.000
 TKA  H12  C36  H11  106.70  3.000
 TKA  H12  C36  C35  110.06  3.000
 TKA  H11  C36  C35  110.30  3.000
 TKA  H12  C36  C31  110.11  3.000
 TKA  H11  C36  C31  110.24  3.000
 TKA  C35  C36  C31  109.40  3.000
 TKA  H14  C38  H13  106.75  3.000
 TKA  H14  C38  C35  110.12  3.000
 TKA  H13  C38  C35  110.17  3.000
 TKA  H14  C38  C33  110.12  3.000
 TKA  H13  C38  C33  110.17  3.000
 TKA  C35  C38  C33  109.48  3.000
 TKA  H15  C35  C38  109.65  3.000
 TKA  H15  C35  C36  109.54  3.000
 TKA  C38  C35  C36  109.42  3.000
 TKA  H15  C35  C37  109.09  3.000
 TKA  C38  C35  C37  109.41  3.000
 TKA  C36  C35  C37  109.72  3.000
 TKA  H16  C25  O03  105.15  3.000
 TKA  H16  C25  C24  108.07  3.000
 TKA  O03  C25  C24  110.83  3.000
 TKA  H16  C25  C29  106.94  3.000
 TKA  O03  C25  C29  113.37  3.000
 TKA  C24  C25  C29  112.02  3.000
 TKA  C23  C24  C25  180.00  3.000
 TKA  H17  O03  C25  108.50  3.000
 TKA  C22  C23  C24  180.00  3.000
 TKA  H19  C22  H18  106.07  3.000
 TKA  H19  C22  C20  110.53  3.000
 TKA  H18  C22  C20  108.99  3.000
 TKA  H19  C22  C23  108.10  3.000
 TKA  H18  C22  C23  109.41  3.000
 TKA  C20  C22  C23  113.47  3.000
 TKA  H20  C20  C17  108.60  3.000
 TKA  H20  C20  C21  108.49  3.000
 TKA  C17  C20  C21  114.13  3.000
 TKA  H20  C20  C22  107.40  3.000
 TKA  C21  C20  C22  109.50  3.000
 TKA  C17  C20  C22  108.51  3.000
 TKA  H23  C21  H22  107.00  3.000
 TKA  H23  C21  H21  107.86  3.000
 TKA  H22  C21  H21  107.84  3.000
 TKA  H23  C21  C20  110.89  3.000
 TKA  H22  C21  C20  111.91  3.000
 TKA  H21  C21  C20  111.14  3.000
 TKA  H24  C17  C16  108.14  3.000
 TKA  H24  C17  C13  106.47  3.000
 TKA  C16  C17  C13  103.77  3.000
 TKA  H24  C17  C20  107.05  3.000
 TKA  C13  C17  C20  118.99  3.000
 TKA  C16  C17  C20  111.92  3.000
 TKA  C18  C13  C12  110.76  3.000
 TKA  C12  C13  C14  107.69  3.000
 TKA  C18  C13  C14  110.92  3.000
 TKA  C12  C13  C17  116.18  3.000
 TKA  C14  C13  C17   99.79  3.000
 TKA  C18  C13  C17  110.91  3.000
 TKA  H25  C14  C08  106.23  3.000
 TKA  H25  C14  C15  106.90  3.000
 TKA  C08  C14  C15  120.92  3.000
 TKA  H25  C14  C13  105.01  3.000
 TKA  C15  C14  C13  104.05  3.000
 TKA  C08  C14  C13  112.60  3.000
 TKA  H27  C15  H26  106.84  3.000
 TKA  H27  C15  C16  112.65  3.000
 TKA  H26  C15  C16  110.66  3.000
 TKA  H27  C15  C14  112.33  3.000
 TKA  H26  C15  C14  111.02  3.000
 TKA  C16  C15  C14  103.42  3.000
 TKA  H29  C16  H28  106.30  3.000
 TKA  H29  C16  C15  110.89  3.000
 TKA  H28  C16  C15  111.23  3.000
 TKA  H29  C16  C17  110.44  3.000
 TKA  H28  C16  C17  110.85  3.000
 TKA  C15  C16  C17  107.19  3.000
 TKA  H31  C12  H30  106.54  3.000
 TKA  H31  C12  C11  108.81  3.000
 TKA  H30  C12  C11  108.99  3.000
 TKA  H31  C12  C13  108.91  3.000
 TKA  H30  C12  C13  111.65  3.000
 TKA  C11  C12  C13  111.77  3.000
 TKA  H33  C11  H32  106.06  3.000
 TKA  H33  C11  C09  109.15  3.000
 TKA  H32  C11  C09  109.39  3.000
 TKA  H33  C11  C12  109.37  3.000
 TKA  H32  C11  C12  109.99  3.000
 TKA  C09  C11  C12  112.66  3.000
 TKA  H35  C09  H34  106.36  3.000
 TKA  H35  C09  C08  108.05  3.000
 TKA  H34  C09  C08  112.60  3.000
 TKA  H35  C09  C11  108.25  3.000
 TKA  H34  C09  C11  109.72  3.000
 TKA  C08  C09  C11  111.61  3.000
 TKA  C07  C08  C09  125.70  3.000
 TKA  C09  C08  C14  111.29  3.000
 TKA  C07  C08  C14  123.01  3.000
 TKA  H38  C18  H37  107.17  3.000
 TKA  H38  C18  H36  107.40  3.000
 TKA  H37  C18  H36  106.71  3.000
 TKA  H38  C18  C13  111.26  3.000
 TKA  H37  C18  C13  112.28  3.000
 TKA  H36  C18  C13  111.73  3.000
 TKA  H39  C07  C06  116.66  3.000
 TKA  H39  C07  C08  117.02  3.000
 TKA  C06  C07  C08  126.32  3.000
 TKA  H40  C06  C05  116.33  3.000
 TKA  H40  C06  C07  116.92  3.000
 TKA  C05  C06  C07  126.75  3.000
 TKA  C10  C05  C04  113.31  3.000
 TKA  C04  C05  C06  121.25  3.000
 TKA  C10  C05  C06  125.42  3.000
 TKA  H42  C04  H41  107.04  3.000
 TKA  H42  C04  C03  109.80  3.000
 TKA  H41  C04  C03  107.46  3.000
 TKA  H42  C04  C05  111.45  3.000
 TKA  H41  C04  C05  109.95  3.000
 TKA  C03  C04  C05  110.98  3.000
 TKA  H43  C03  O02  110.88  3.000
 TKA  H43  C03  C02  108.88  3.000
 TKA  O02  C03  C02  111.60  3.000
 TKA  H43  C03  C04  108.76  3.000
 TKA  O02  C03  C04  107.38  3.000
 TKA  C02  C03  C04  109.28  3.000
 TKA  C28  C02  C01  124.00  3.000
 TKA  C01  C02  C03  114.32  3.000
 TKA  C28  C02  C03  121.62  3.000
 TKA  H44  C01  O01  110.43  3.000
 TKA  H44  C01  C10  107.34  3.000
 TKA  O01  C01  C10  107.92  3.000
 TKA  H44  C01  C02  107.91  3.000
 TKA  C10  C01  C02  109.18  3.000
 TKA  O01  C01  C02  113.86  3.000
 TKA  H46  C10  H45  107.28  3.000
 TKA  H46  C10  C01  108.03  3.000
 TKA  H45  C10  C01  109.18  3.000
 TKA  H46  C10  C05  109.15  3.000
 TKA  H45  C10  C05  112.60  3.000
 TKA  C01  C10  C05  110.45  3.000
 TKA  H48  C28  H47  116.25  3.000
 TKA  H48  C28  C02  120.86  3.000
 TKA  H47  C28  C02  122.89  3.000
 TKA  H49  O01  C01  108.46  3.000
 TKA  H50  O02  C03  107.98  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
 TKA  Var_01  C14  C15  C16  C17    11.20  30.0  1
 TKA  Var_02  C09  C11  C12  C13   -53.85  30.0  1
 TKA  Var_03  C11  C09  C08  C14   -53.31  30.0  1
 TKA  Var_04  C08  C09  C11  C12    51.51  30.0  1
 TKA  Var_05  C01  C10  C05  C04    56.29  30.0  1
 TKA  Var_06  C10  C05  C04  C03   -56.03  30.0  1
 TKA  Var_07  C06  C07  C08  C14  -179.60  30.0  2
 TKA  Var_08  C05  C06  C07  C08   179.86  30.0  1
 TKA  Var_09  H47  C28  C02  C03  -177.66  30.0  2
 TKA  Var_10  C20  C22  C23  C24    64.40  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
 TKA  chir_01  C29  C30  C25  C34  positiv
 TKA  chir_02  C31  C32  C30  C36  positiv
 TKA  chir_03  C33  C34  C32  C38  positiv
 TKA  chir_04  C35  C38  C37  C36  negativ
 TKA  chir_05  C25  O03  C24  C29  positiv
 TKA  chir_06  C20  C21  C22  C17  positiv
 TKA  chir_07  C17  C20  C13  C16  positiv
 TKA  chir_08  C13  C12  C14  C17  negativ
 TKA  chir_09  C14  C13  C15  C08  negativ
 TKA  chir_10  C03  O02  C04  C02  positiv
 TKA  chir_11  C01  O01  C10  C02  positiv

