# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  1 13:17:43 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: (1R,3R,7E,17beta)-17-{(2R,6S)-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
 TKD  TKD  (1R,3R,7E,17beta)-17-{(2R,6S)-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_TKD
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
 TKD  C29  C  CT    0  -0.081    7.2370  -0.3252   0.3075
 TKD  C30  C  CH2   0  -0.408    8.1402   0.7167   0.9888
 TKD  C31  C  CH1   0  -0.245    9.5072   0.1129   1.3204
 TKD  C32  C  CH2   0  -0.416    9.3342  -1.0692   2.2741
 TKD  C33  C  CH1   0  -0.248    8.4519  -2.1275   1.6105
 TKD  C34  C  CH2   0  -0.400    7.0910  -1.5195   1.2694
 TKD  C37  C  CH2   0  -0.422    7.9295  -0.8259  -0.9668
 TKD  C36  C  CH2   0  -0.418   10.1729  -0.3693   0.0291
 TKD  C38  C  CH2   0  -0.416    9.1169  -2.6145   0.3213
 TKD  C35  C  CH1   0  -0.243    9.2948  -1.4336  -0.6342
 TKD  C26  C  CH2   0  -0.452    5.8254   0.2067   0.0204
 TKD  C25  C  CH1   0  -0.168    5.6474   1.1982  -1.1348
 TKD  C24  C  CSP   0   0.026    4.2160   1.4879  -1.3121
 TKD  C23  C  CSP   0   0.120    3.0453   1.7491  -1.4243
 TKD  C22  C  CH2   0  -0.611    1.6257   2.0593  -1.5378
 TKD  C20  C  CH1   0  -0.241    0.7781   1.5218  -0.3661
 TKD  C17  C  CH1   0  -0.175   -0.6955   1.8588  -0.6278
 TKD  C21  C  CH3   0  -0.668    1.3126   2.0643   0.9541
 TKD  O03  O  OH1   0  -0.649    6.3833   2.3948  -0.9990
 TKD  C13  C  CT    0  -0.061   -1.7503   1.4195   0.4149
 TKD  C14  C  CH1   0  -0.244   -3.0429   1.5583  -0.4319
 TKD  C15  C  CH2   0  -0.452   -2.6961   0.8922  -1.7527
 TKD  C16  C  CH2   0  -0.453   -1.2095   1.2410  -1.9561
 TKD  C12  C  CH2   0  -0.419   -1.9053   2.3318   1.6344
 TKD  C11  C  CH2   0  -0.433   -3.1630   1.9979   2.4353
 TKD  C09  C  CH2   0  -0.505   -4.4321   1.9900   1.5763
 TKD  C08  C  C     0   0.156   -4.2672   1.1607   0.3319
 TKD  C18  C  CH3   0  -0.682   -1.5227  -0.0331   0.8413
 TKD  C07  C  C1    0  -0.371   -5.1006   0.1872  -0.0705
 TKD  C06  C  C1    0  -0.330   -6.2764  -0.2798   0.6415
 TKD  C05  C  C     0   0.116   -7.1553  -1.2071   0.2307
 TKD  C04  C  CH2   0  -0.510   -8.3059  -1.6182   1.1029
 TKD  C03  C  CH1   0  -0.000   -9.6415  -1.4464   0.3826
 TKD  C02  C  C     0   0.064   -9.5835  -2.1574  -0.9468
 TKD  C01  C  CH1   0   0.047   -8.4511  -1.7136  -1.8388
 TKD  C10  C  CH2   0  -0.526   -7.1215  -1.9043  -1.0986
 TKD  C28  C  C2    0  -0.603  -10.4356  -3.1282  -1.2566
 TKD  O01  O  OH1   0  -0.665   -8.3744  -2.4178  -3.0519
 TKD  O02  O  OH1   0  -0.664   -9.8605  -0.0582   0.2212
 TKD  H1   H  HCH2  0   0.229    8.2712   1.5870   0.3433
 TKD  H2   H  HCH2  0   0.213    7.6544   1.0720   1.9051
 TKD  H3   H  HCH1  0   0.219   10.1320   0.8775   1.7925
 TKD  H4   H  HCH2  0   0.219   10.3098  -1.4964   2.5283
 TKD  H5   H  HCH2  0   0.218    8.8820  -0.7356   3.2138
 TKD  H6   H  HCH1  0   0.220    8.3110  -2.9701   2.2944
 TKD  H7   H  HCH2  0   0.219    6.5808  -1.1943   2.1838
 TKD  H8   H  HCH2  0   0.217    6.4524  -2.2829   0.8098
 TKD  H9   H  HCH2  0   0.219    7.2944  -1.5683  -1.4654
 TKD  H10  H  HCH2  0   0.226    8.0687  -0.0051  -1.6779
 TKD  H11  H  HCH2  0   0.219   10.3238   0.4727  -0.6548
 TKD  H12  H  HCH2  0   0.219   11.1637  -0.7822   0.2461
 TKD  H13  H  HCH2  0   0.219   10.0875  -3.0706   0.5441
 TKD  H14  H  HCH2  0   0.219    8.5011  -3.3891  -0.1476
 TKD  H15  H  HCH1  0   0.220    9.7698  -1.7763  -1.5587
 TKD  H16  H  HCH2  0   0.236    5.1797  -0.6469  -0.2124
 TKD  H17  H  HCH2  0   0.232    5.4150   0.6515   0.9355
 TKD  H18  H  HCH1  0   0.260    6.0147   0.7356  -2.0556
 TKD  H19  H  HCH2  0   0.257    1.5030   3.1463  -1.6006
 TKD  H20  H  HCH2  0   0.278    1.2594   1.6588  -2.4859
 TKD  H21  H  HCH1  0   0.224    0.8856   0.4312  -0.3623
 TKD  H22  H  HCH1  0   0.214   -0.7715   2.9529  -0.7077
 TKD  H23  H  HCH3  0   0.234    0.8467   1.5818   1.8106
 TKD  H24  H  HCH3  0   0.238    2.3865   1.8908   1.0369
 TKD  H25  H  HCH3  0   0.215    1.1431   3.1402   1.0399
 TKD  H26  H  HOH1  0   0.447    6.1585   2.7909  -0.1503
 TKD  H27  H  HCH1  0   0.232   -3.1400   2.6384  -0.6269
 TKD  H28  H  HCH2  0   0.223   -2.8302  -0.1898  -1.6938
 TKD  H29  H  HCH2  0   0.236   -3.3261   1.2441  -2.5711
 TKD  H30  H  HCH2  0   0.236   -1.0743   1.9387  -2.7835
 TKD  H31  H  HCH2  0   0.225   -0.6393   0.3447  -2.2134
 TKD  H32  H  HCH2  0   0.232   -1.0393   2.2694   2.2939
 TKD  H33  H  HCH2  0   0.212   -1.9582   3.3700   1.2856
 TKD  H34  H  HCH2  0   0.222   -3.0482   1.0227   2.9159
 TKD  H35  H  HCH2  0   0.233   -3.2832   2.7226   3.2438
 TKD  H36  H  HCH2  0   0.245   -5.2807   1.6698   2.1803
 TKD  H37  H  HCH2  0   0.231   -4.6468   3.0198   1.2647
 TKD  H38  H  HCH3  0   0.231   -0.7084  -0.1077   1.5655
 TKD  H39  H  HCH3  0   0.238   -2.4089  -0.4658   1.3063
 TKD  H40  H  HCH3  0   0.232   -1.2595  -0.6753  -0.0016
 TKD  H41  H  H     0   0.234   -4.8713  -0.3048  -1.0096
 TKD  H42  H  H     0   0.231   -6.4572   0.1480   1.6225
 TKD  H43  H  HCH2  0   0.248   -8.2113  -2.6773   1.3678
 TKD  H44  H  HCH2  0   0.252   -8.3137  -1.0539   2.0383
 TKD  H45  H  HCH1  0   0.225  -10.4329  -1.8998   0.9941
 TKD  H46  H  HCH1  0   0.221   -8.5702  -0.6366  -2.0258
 TKD  H47  H  HCH2  0   0.256   -6.3090  -1.5445  -1.7296
 TKD  H48  H  HCH2  0   0.243   -6.9672  -2.9794  -0.9443
 TKD  H49  H  H     0   0.238  -10.3860  -3.6744  -2.1895
 TKD  H50  H  H     0   0.240  -11.2206  -3.4189  -0.5687
 TKD  H51  H  HOH1  0   0.454   -9.1299  -2.1717  -3.5952
 TKD  H52  H  HOH1  0   0.451  -10.6997   0.0594  -0.2353

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
 TKD  C28  C02  double  1.328  0.020  1.328
 TKD  O01  C01  single  1.405  0.020  1.405
 TKD  C02  C01  single  1.508  0.020  1.508
 TKD  C02  C03  single  1.509  0.020  1.509
 TKD  C01  C10  single  1.534  0.020  1.534
 TKD  C03  O02  single  1.415  0.020  1.415
 TKD  C03  C04  single  1.527  0.020  1.527
 TKD  C10  C05  single  1.501  0.020  1.501
 TKD  C04  C05  single  1.501  0.020  1.501
 TKD  C05  C06  double  1.342  0.020  1.342
 TKD  C06  C07  single  1.452  0.020  1.452
 TKD  C07  C08  double  1.343  0.020  1.343
 TKD  C08  C14  single  1.497  0.020  1.497
 TKD  C08  C09  single  1.505  0.020  1.505
 TKD  C15  C14  single  1.519  0.020  1.519
 TKD  C15  C16  single  1.540  0.020  1.540
 TKD  C18  C13  single  1.531  0.020  1.531
 TKD  C14  C13  single  1.551  0.020  1.551
 TKD  C16  C17  single  1.552  0.020  1.552
 TKD  C09  C11  single  1.532  0.020  1.532
 TKD  C38  C35  single  1.529  0.020  1.529
 TKD  C38  C33  single  1.530  0.020  1.530
 TKD  C13  C17  single  1.547  0.020  1.547
 TKD  C13  C12  single  1.531  0.020  1.531
 TKD  C37  C35  single  1.531  0.020  1.531
 TKD  C37  C29  single  1.534  0.020  1.534
 TKD  C35  C36  single  1.531  0.020  1.531
 TKD  C11  C12  single  1.528  0.020  1.528
 TKD  C17  C20  single  1.534  0.020  1.534
 TKD  C26  C29  single  1.536  0.020  1.536
 TKD  C26  C25  single  1.533  0.020  1.533
 TKD  C34  C33  single  1.529  0.020  1.529
 TKD  C34  C29  single  1.540  0.020  1.540
 TKD  C33  C32  single  1.529  0.020  1.529
 TKD  C29  C30  single  1.538  0.020  1.538
 TKD  C20  C22  single  1.543  0.020  1.543
 TKD  C20  C21  single  1.524  0.020  1.524
 TKD  C22  C23  single  1.458  0.020  1.458
 TKD  C36  C31  single  1.531  0.020  1.531
 TKD  C23  C24  triple  1.205  0.020  1.205
 TKD  C24  C25  single  1.471  0.020  1.471
 TKD  C25  O03  single  1.411  0.020  1.411
 TKD  C32  C31  single  1.529  0.020  1.529
 TKD  C30  C31  single  1.531  0.020  1.531
 TKD  C30  H1   single  0.970  0.020  1.090
 TKD  C30  H2   single  0.970  0.020  1.090
 TKD  C31  H3   single  0.970  0.020  1.090
 TKD  C32  H4   single  0.970  0.020  1.090
 TKD  C32  H5   single  0.970  0.020  1.090
 TKD  C33  H6   single  0.970  0.020  1.090
 TKD  C34  H7   single  0.970  0.020  1.090
 TKD  C34  H8   single  0.970  0.020  1.090
 TKD  C37  H9   single  0.970  0.020  1.090
 TKD  C37  H10  single  0.970  0.020  1.090
 TKD  C36  H11  single  0.970  0.020  1.090
 TKD  C36  H12  single  0.970  0.020  1.090
 TKD  C38  H13  single  0.970  0.020  1.090
 TKD  C38  H14  single  0.970  0.020  1.090
 TKD  C35  H15  single  0.970  0.020  1.090
 TKD  C26  H16  single  0.970  0.020  1.090
 TKD  C26  H17  single  0.970  0.020  1.090
 TKD  C25  H18  single  0.970  0.020  1.090
 TKD  C22  H19  single  0.970  0.020  1.090
 TKD  C22  H20  single  0.970  0.020  1.090
 TKD  C20  H21  single  0.970  0.020  1.090
 TKD  C17  H22  single  0.970  0.020  1.090
 TKD  C21  H23  single  0.970  0.020  1.090
 TKD  C21  H24  single  0.970  0.020  1.090
 TKD  C21  H25  single  0.970  0.020  1.090
 TKD  O03  H26  single  0.850  0.020  0.980
 TKD  C14  H27  single  0.970  0.020  1.090
 TKD  C15  H28  single  0.970  0.020  1.090
 TKD  C15  H29  single  0.970  0.020  1.090
 TKD  C16  H30  single  0.970  0.020  1.090
 TKD  C16  H31  single  0.970  0.020  1.090
 TKD  C12  H32  single  0.970  0.020  1.090
 TKD  C12  H33  single  0.970  0.020  1.090
 TKD  C11  H34  single  0.970  0.020  1.090
 TKD  C11  H35  single  0.970  0.020  1.090
 TKD  C09  H36  single  0.970  0.020  1.090
 TKD  C09  H37  single  0.970  0.020  1.090
 TKD  C18  H38  single  0.970  0.020  1.090
 TKD  C18  H39  single  0.970  0.020  1.090
 TKD  C18  H40  single  0.970  0.020  1.090
 TKD  C07  H41  single  0.930  0.020  1.080
 TKD  C06  H42  single  0.930  0.020  1.080
 TKD  C04  H43  single  0.970  0.020  1.090
 TKD  C04  H44  single  0.970  0.020  1.090
 TKD  C03  H45  single  0.970  0.020  1.090
 TKD  C01  H46  single  0.970  0.020  1.090
 TKD  C10  H47  single  0.970  0.020  1.090
 TKD  C10  H48  single  0.970  0.020  1.090
 TKD  C28  H49  single  0.930  0.020  1.080
 TKD  C28  H50  single  0.930  0.020  1.080
 TKD  O01  H51  single  0.850  0.020  0.980
 TKD  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
 TKD  C26  C29  C37  111.88  3.000
 TKD  C26  C29  C34  107.35  3.000
 TKD  C37  C29  C34  107.96  3.000
 TKD  C34  C29  C30  107.71  3.000
 TKD  C26  C29  C30  112.83  3.000
 TKD  C37  C29  C30  108.90  3.000
 TKD  H2   C30  H1   106.81  3.000
 TKD  H2   C30  C31  110.03  3.000
 TKD  H1   C30  C31  109.60  3.000
 TKD  H2   C30  C29  109.25  3.000
 TKD  H1   C30  C29  110.40  3.000
 TKD  C31  C30  C29  110.68  3.000
 TKD  H3   C31  C36  109.61  3.000
 TKD  H3   C31  C32  109.61  3.000
 TKD  C36  C31  C32  109.38  3.000
 TKD  H3   C31  C30  109.13  3.000
 TKD  C32  C31  C30  109.82  3.000
 TKD  C36  C31  C30  109.26  3.000
 TKD  H5   C32  H4   106.71  3.000
 TKD  H5   C32  C33  110.18  3.000
 TKD  H4   C32  C33  110.17  3.000
 TKD  H5   C32  C31  110.28  3.000
 TKD  H4   C32  C31  110.23  3.000
 TKD  C33  C32  C31  109.25  3.000
 TKD  H6   C33  C38  109.72  3.000
 TKD  H6   C33  C34  109.33  3.000
 TKD  C38  C33  C34  108.99  3.000
 TKD  H6   C33  C32  109.63  3.000
 TKD  C34  C33  C32  109.58  3.000
 TKD  C38  C33  C32  109.58  3.000
 TKD  H8   C34  H7   106.56  3.000
 TKD  H8   C34  C33  109.58  3.000
 TKD  H7   C34  C33  110.25  3.000
 TKD  H8   C34  C29  109.47  3.000
 TKD  H7   C34  C29  109.57  3.000
 TKD  C33  C34  C29  111.30  3.000
 TKD  H10  C37  H9   106.61  3.000
 TKD  H10  C37  C35  108.98  3.000
 TKD  H9   C37  C35  110.27  3.000
 TKD  H10  C37  C29  110.62  3.000
 TKD  H9   C37  C29  109.70  3.000
 TKD  C35  C37  C29  110.58  3.000
 TKD  H12  C36  H11  106.80  3.000
 TKD  H12  C36  C35  110.04  3.000
 TKD  H11  C36  C35  110.06  3.000
 TKD  H12  C36  C31  110.19  3.000
 TKD  H11  C36  C31  110.15  3.000
 TKD  C35  C36  C31  109.58  3.000
 TKD  H14  C38  H13  106.91  3.000
 TKD  H14  C38  C35  110.12  3.000
 TKD  H13  C38  C35  110.22  3.000
 TKD  H14  C38  C33  109.97  3.000
 TKD  H13  C38  C33  110.26  3.000
 TKD  C35  C38  C33  109.34  3.000
 TKD  H15  C35  C38  109.66  3.000
 TKD  H15  C35  C36  109.56  3.000
 TKD  C38  C35  C36  109.44  3.000
 TKD  H15  C35  C37  109.14  3.000
 TKD  C36  C35  C37  109.25  3.000
 TKD  C38  C35  C37  109.79  3.000
 TKD  H17  C26  H16  105.82  3.000
 TKD  H17  C26  C25  108.84  3.000
 TKD  H16  C26  C25  105.99  3.000
 TKD  H17  C26  C29  109.17  3.000
 TKD  H16  C26  C29  108.16  3.000
 TKD  C25  C26  C29  118.15  3.000
 TKD  H18  C25  O03  105.33  3.000
 TKD  H18  C25  C24  107.97  3.000
 TKD  O03  C25  C24  110.61  3.000
 TKD  H18  C25  C26  108.77  3.000
 TKD  O03  C25  C26  114.54  3.000
 TKD  C24  C25  C26  109.34  3.000
 TKD  C23  C24  C25  180.00  3.000
 TKD  C22  C23  C24  180.00  3.000
 TKD  H20  C22  H19  106.05  3.000
 TKD  H20  C22  C20  110.31  3.000
 TKD  H19  C22  C20  109.12  3.000
 TKD  H20  C22  C23  108.43  3.000
 TKD  H19  C22  C23  108.95  3.000
 TKD  C20  C22  C23  113.69  3.000
 TKD  H21  C20  C21  108.47  3.000
 TKD  H21  C20  C17  108.27  3.000
 TKD  C21  C20  C17  113.98  3.000
 TKD  H21  C20  C22  107.18  3.000
 TKD  C21  C20  C22  109.95  3.000
 TKD  C17  C20  C22  108.76  3.000
 TKD  H22  C17  C16  108.11  3.000
 TKD  H22  C17  C13  106.52  3.000
 TKD  C16  C17  C13  103.76  3.000
 TKD  H22  C17  C20  107.30  3.000
 TKD  C13  C17  C20  118.53  3.000
 TKD  C16  C17  C20  112.12  3.000
 TKD  H25  C21  H24  107.66  3.000
 TKD  H25  C21  H23  107.97  3.000
 TKD  H24  C21  H23  106.93  3.000
 TKD  H25  C21  C20  111.35  3.000
 TKD  H24  C21  C20  110.76  3.000
 TKD  H23  C21  C20  111.96  3.000
 TKD  H26  O03  C25  108.16  3.000
 TKD  C18  C13  C12  111.02  3.000
 TKD  C12  C13  C14  107.29  3.000
 TKD  C18  C13  C14  111.15  3.000
 TKD  C12  C13  C17  115.89  3.000
 TKD  C14  C13  C17  100.07  3.000
 TKD  C18  C13  C17  110.85  3.000
 TKD  H27  C14  C08  106.17  3.000
 TKD  H27  C14  C15  107.22  3.000
 TKD  C08  C14  C15  120.92  3.000
 TKD  H27  C14  C13  104.94  3.000
 TKD  C15  C14  C13  104.19  3.000
 TKD  C08  C14  C13  112.28  3.000
 TKD  H29  C15  H28  106.81  3.000
 TKD  H29  C15  C16  112.65  3.000
 TKD  H28  C15  C16  110.49  3.000
 TKD  H29  C15  C14  112.27  3.000
 TKD  H28  C15  C14  111.07  3.000
 TKD  C16  C15  C14  103.64  3.000
 TKD  H31  C16  H30  106.34  3.000
 TKD  H31  C16  C15  110.41  3.000
 TKD  H30  C16  C15  111.38  3.000
 TKD  H31  C16  C17  110.80  3.000
 TKD  H30  C16  C17  110.70  3.000
 TKD  C15  C16  C17  107.26  3.000
 TKD  H33  C12  H32  106.56  3.000
 TKD  H33  C12  C11  109.50  3.000
 TKD  H32  C12  C11  108.91  3.000
 TKD  H33  C12  C13  108.41  3.000
 TKD  H32  C12  C13  111.56  3.000
 TKD  C11  C12  C13  111.75  3.000
 TKD  H35  C11  H34  106.14  3.000
 TKD  H35  C11  C09  109.10  3.000
 TKD  H34  C11  C09  109.19  3.000
 TKD  H35  C11  C12  109.48  3.000
 TKD  H34  C11  C12  109.81  3.000
 TKD  C09  C11  C12  112.89  3.000
 TKD  H37  C09  H36  106.31  3.000
 TKD  H37  C09  C08  107.69  3.000
 TKD  H36  C09  C08  112.44  3.000
 TKD  H37  C09  C11  108.45  3.000
 TKD  H36  C09  C11  109.62  3.000
 TKD  C08  C09  C11  112.07  3.000
 TKD  C07  C08  C09  125.40  3.000
 TKD  C09  C08  C14  111.43  3.000
 TKD  C07  C08  C14  123.17  3.000
 TKD  H40  C18  H39  106.96  3.000
 TKD  H40  C18  H38  106.98  3.000
 TKD  H39  C18  H38  107.22  3.000
 TKD  H40  C18  C13  112.27  3.000
 TKD  H39  C18  C13  112.00  3.000
 TKD  H38  C18  C13  111.12  3.000
 TKD  H41  C07  C06  116.74  3.000
 TKD  H41  C07  C08  117.19  3.000
 TKD  C06  C07  C08  126.07  3.000
 TKD  H42  C06  C05  116.10  3.000
 TKD  H42  C06  C07  116.83  3.000
 TKD  C05  C06  C07  127.05  3.000
 TKD  C10  C05  C04  113.86  3.000
 TKD  C04  C05  C06  120.89  3.000
 TKD  C10  C05  C06  125.25  3.000
 TKD  H44  C04  H43  107.03  3.000
 TKD  H44  C04  C03  109.84  3.000
 TKD  H43  C04  C03  107.35  3.000
 TKD  H44  C04  C05  111.19  3.000
 TKD  H43  C04  C05  109.81  3.000
 TKD  C03  C04  C05  111.44  3.000
 TKD  H45  C03  O02  110.93  3.000
 TKD  H45  C03  C02  108.89  3.000
 TKD  O02  C03  C02  111.59  3.000
 TKD  H45  C03  C04  108.74  3.000
 TKD  O02  C03  C04  107.44  3.000
 TKD  C02  C03  C04  109.20  3.000
 TKD  C28  C02  C01  123.97  3.000
 TKD  C01  C02  C03  114.29  3.000
 TKD  C28  C02  C03  121.68  3.000
 TKD  H46  C01  O01  110.49  3.000
 TKD  H46  C01  C10  107.32  3.000
 TKD  O01  C01  C10  107.89  3.000
 TKD  H46  C01  C02  107.91  3.000
 TKD  C10  C01  C02  109.20  3.000
 TKD  O01  C01  C02  113.84  3.000
 TKD  H48  C10  H47  107.46  3.000
 TKD  H48  C10  C01  108.16  3.000
 TKD  H47  C10  C01  109.01  3.000
 TKD  H48  C10  C05  109.49  3.000
 TKD  H47  C10  C05  112.10  3.000
 TKD  C01  C10  C05  110.49  3.000
 TKD  H50  C28  H49  116.43  3.000
 TKD  H50  C28  C02  120.85  3.000
 TKD  H49  C28  C02  122.72  3.000
 TKD  H51  O01  C01  108.44  3.000
 TKD  H52  O02  C03  108.00  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
 TKD  Var_01  C14  C15  C16  C17    10.47  30.0  1
 TKD  Var_02  C09  C11  C12  C13   -53.42  30.0  1
 TKD  Var_03  C11  C09  C08  C14   -52.10  30.0  1
 TKD  Var_04  C08  C09  C11  C12    49.94  30.0  1
 TKD  Var_05  C01  C10  C05  C04    54.98  30.0  1
 TKD  Var_06  C10  C05  C04  C03   -54.57  30.0  1
 TKD  Var_07  C06  C07  C08  C14   177.75  30.0  2
 TKD  Var_08  C05  C06  C07  C08   176.75  30.0  2
 TKD  Var_09  H49  C28  C02  C03  -177.64  30.0  2
 TKD  Var_10  C20  C22  C23  C24   -14.30  30.0  2

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
 TKD  chir_01  C29  C26  C34  C30  positiv
 TKD  chir_02  C31  C36  C32  C30  positiv
 TKD  chir_03  C33  C38  C34  C32  positiv
 TKD  chir_04  C35  C36  C37  C38  positiv
 TKD  chir_05  C25  O03  C24  C26  positiv
 TKD  chir_06  C20  C17  C22  C21  negativ
 TKD  chir_07  C17  C20  C13  C16  positiv
 TKD  chir_08  C13  C14  C17  C12  negativ
 TKD  chir_09  C14  C08  C15  C13  positiv
 TKD  chir_10  C03  O02  C04  C02  positiv
 TKD  chir_11  C01  O01  C10  C02  positiv

