# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 17:01:31 2020
#   Inital geometry file: a 203 line input string
#   Ligand name: (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-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](\C=C\C[C@@H](O)C12CC3CC(CC(C3)C1)C2)[C@H]4CC[C@H]5\C(CCC[C@]45C)=C\C=C6\C[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
 TT2  TT2  (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]pent-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol  ligand  90  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 OK
;

data_comp_TT2
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
 TT2  C17   C  CR15  0  -0.173   0.0705   3.5674   0.0381
 TT2  C1    C  CH1   0   0.000   6.8336  -0.9263   1.1835
 TT2  C4    C  CH2   0  -0.512   6.2693  -2.0807  -1.4698
 TT2  C20   C  CH1   0  -0.311  -1.0080   3.7692   1.1104
 TT2  C12   C  CH2   0  -0.430  -0.4210   1.3350  -1.2069
 TT2  C2    C  C     0   0.065   7.4554  -2.2125   0.6978
 TT2  C3    C  CH1   0   0.047   6.6044  -2.9850  -0.2791
 TT2  C16   C  CH2   0  -0.443   1.3949   4.2914   0.3843
 TT2  C11   C  CH2   0  -0.433   0.2446   0.0631  -1.7338
 TT2  C28   C  C2    0  -0.605   8.6744  -2.5821   1.0746
 TT2  C22   C  C1    0  -0.170  -2.2772   3.0484   0.7718
 TT2  C23   C  C1    0  -0.202  -2.8957   2.1739   1.5589
 TT2  C21   C  CH3   0  -0.652  -1.3078   5.2611   1.2932
 TT2  C36   C  CH2   0  -0.416  -7.0456  -3.0432   0.5652
 TT2  C24   C  CH2   0  -0.548  -4.1375   1.4261   1.1861
 TT2  C35   C  CH1   0  -0.241  -7.4454  -1.5666   0.5494
 TT2  C31   C  CH1   0  -0.247  -5.7435  -3.2264  -0.2165
 TT2  C8    C  C     0   0.155   2.4983   1.1515  -1.4996
 TT2  C7    C  C1    0  -0.360   3.7332   0.8069  -1.1013
 TT2  C14   C  CR15  0  -0.247   1.8176   2.4110  -1.0664
 TT2  C9    C  CH2   0  -0.505   1.6044   0.3333  -2.3919
 TT2  C6    C  C1    0  -0.329   4.4460  -0.4063  -1.4589
 TT2  C15   C  CH2   0  -0.453   2.5387   3.4523  -0.2213
 TT2  C5    C  C     0   0.120   5.6496  -0.7920  -1.0084
 TT2  C13   C  CR5   0  -0.048   0.5104   2.1232  -0.2857
 TT2  C10   C  CH2   0  -0.525   6.4879  -0.0424  -0.0151
 TT2  C30   C  CH2   0  -0.393  -4.6453  -2.3883   0.4396
 TT2  C29   C  CT    0  -0.115  -5.0188  -0.8954   0.4421
 TT2  C32   C  CH2   0  -0.416  -5.9442  -2.7733  -1.6626
 TT2  C34   C  CH2   0  -0.416  -5.2371  -0.4620  -1.0163
 TT2  C33   C  CH1   0  -0.241  -6.3386  -1.2967  -1.6748
 TT2  C37   C  CH2   0  -0.432  -6.3425  -0.7297   1.2045
 TT2  C25   C  CH1   0   0.083  -3.8698  -0.0811   1.0711
 TT2  C38   C  CH2   0  -0.417  -7.6433  -1.1099  -0.8975
 TT2  O3    O  OH1   0  -0.667  -3.4635  -0.5945   2.3252
 TT2  O1    O  OH1   0  -0.661   5.6355  -1.1632   1.8953
 TT2  H17   H  HCR5  0   0.210  -0.3205   3.9910  -0.8985
 TT2  H1    H  HCH1  0   0.226   7.5621  -0.3953   1.8109
 TT2  H4    H  HCH2  0   0.239   7.2017  -1.8720  -2.0099
 TT2  H4A   H  HCH2  0   0.250   5.6014  -2.6076  -2.1548
 TT2  H20   H  HCH1  0   0.224  -0.6294   3.3809   2.0634
 TT2  H12   H  HCH2  0   0.209  -0.7015   1.9704  -2.0560
 TT2  H12A  H  HCH2  0   0.246  -1.3498   1.0763  -0.6941
 TT2  H3    H  HCH1  0   0.219   5.6570  -3.2354   0.2196
 TT2  H16   H  HCH2  0   0.233   1.3955   5.3106  -0.0031
 TT2  H16A  H  HCH2  0   0.222   1.5130   4.3762   1.4677
 TT2  H11   H  HCH2  0   0.221   0.3776  -0.6555  -0.9207
 TT2  H11A  H  HCH2  0   0.232  -0.4139  -0.4207  -2.4592
 TT2  H28   H  H     0   0.240   9.2465  -1.9812   1.7710
 TT2  H28A  H  H     0   0.238   9.1550  -3.4808   0.7101
 TT2  H22   H  H     0   0.224  -2.7097   3.2872  -0.1999
 TT2  H23   H  H     0   0.222  -2.4574   1.9385   2.5256
 TT2  H21   H  HCH3  0   0.229  -2.0710   5.4123   2.0577
 TT2  H21A  H  HCH3  0   0.233  -0.4214   5.8199   1.5966
 TT2  H21B  H  HCH3  0   0.214  -1.6766   5.7023   0.3640
 TT2  H36   H  HCH2  0   0.219  -6.9143  -3.3858   1.5974
 TT2  H36A  H  HCH2  0   0.220  -7.8422  -3.6559   0.1295
 TT2  H24   H  HCH2  0   0.231  -4.9197   1.5949   1.9359
 TT2  H24A  H  HCH2  0   0.242  -4.5295   1.8142   0.2441
 TT2  H35   H  HCH1  0   0.221  -8.3758  -1.4312   1.1090
 TT2  H31   H  HCH1  0   0.219  -5.4493  -4.2805  -0.1984
 TT2  H7    H  H     0   0.225   4.2535   1.4993  -0.4494
 TT2  H14   H  HCR5  0   0.229   1.4915   2.9175  -1.9886
 TT2  H9    H  HCH2  0   0.244   2.0608  -0.6109  -2.6874
 TT2  H9A   H  HCH2  0   0.229   1.4355   0.8987  -3.3167
 TT2  H6    H  H     0   0.230   3.9567  -1.0723  -2.1630
 TT2  H15   H  HCH2  0   0.234   3.2291   4.0516  -0.8167
 TT2  H15A  H  HCH2  0   0.221   3.1317   2.9873   0.5692
 TT2  H10   H  HCH2  0   0.257   6.0089   0.8713   0.3363
 TT2  H10A  H  HCH2  0   0.251   7.4313   0.2557  -0.4851
 TT2  H30   H  HCH2  0   0.223  -4.4869  -2.7364   1.4636
 TT2  H30A  H  HCH2  0   0.213  -3.6965  -2.5325  -0.0910
 TT2  H32   H  HCH2  0   0.218  -5.0243  -2.9226  -2.2370
 TT2  H32A  H  HCH2  0   0.219  -6.7197  -3.3771  -2.1455
 TT2  H34   H  HCH2  0   0.226  -5.5140   0.5952  -1.0718
 TT2  H34A  H  HCH2  0   0.217  -4.3003  -0.5648  -1.5775
 TT2  H33   H  HCH1  0   0.221  -6.4751  -0.9595  -2.7069
 TT2  H37   H  HCH2  0   0.230  -6.6457   0.3219   1.2222
 TT2  H37A  H  HCH2  0   0.216  -6.2260  -1.0429   2.2489
 TT2  H25   H  HCH1  0   0.218  -2.9985  -0.2119   0.4167
 TT2  H38   H  HCH2  0   0.221  -8.4476  -1.6865  -1.3656
 TT2  H38A  H  HCH2  0   0.220  -7.9521  -0.0597  -0.9235
 TT2  HO3   H  HOH1  0   0.439  -4.1674  -0.4328   2.9623
 TT2  HO1   H  HOH1  0   0.450   5.8482  -1.7120   2.6571
 TT2  C18   C  CH3   0  -0.678   0.7914   1.3321   0.9934
 TT2  O2    O  OH1   0  -0.665   7.2202  -4.1464  -0.7745
 TT2  H18   H  HCH3  0   0.234  -0.1418   1.0668   1.4938
 TT2  H18A  H  HCH3  0   0.234   1.3224   0.4034   0.7838
 TT2  H18B  H  HCH3  0   0.229   1.3990   1.8922   1.7063
 TT2  HO2   H  HOH1  0   0.453   7.3071  -4.7767  -0.0521

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
 TT2  C17  C20   single  1.534  0.020  1.534
 TT2  C17  C16   single  1.549  0.020  1.549
 TT2  C17  C13   single  1.544  0.020  1.544
 TT2  C1   C2    single  1.509  0.020  1.509
 TT2  C1   C10   single  1.529  0.020  1.529
 TT2  C1   O1    single  1.414  0.020  1.414
 TT2  C4   C3    single  1.532  0.020  1.532
 TT2  C4   C5    single  1.503  0.020  1.503
 TT2  C20  C22   single  1.498  0.020  1.498
 TT2  C20  C21   single  1.533  0.020  1.533
 TT2  C12  C11   single  1.529  0.020  1.529
 TT2  C12  C13   single  1.529  0.020  1.529
 TT2  C18  C13   single  1.530  0.020  1.530
 TT2  C2   C3    single  1.508  0.020  1.508
 TT2  C2   C28   double  1.328  0.020  1.328
 TT2  C3   O2    single  1.405  0.020  1.405
 TT2  C16  C15   single  1.542  0.020  1.542
 TT2  C11  C9    single  1.535  0.020  1.535
 TT2  C22  C23   double  1.329  0.020  1.329
 TT2  C23  C24   single  1.497  0.020  1.497
 TT2  C36  C35   single  1.530  0.020  1.530
 TT2  C36  C31   single  1.530  0.020  1.530
 TT2  C24  C25   single  1.535  0.020  1.535
 TT2  C35  C37   single  1.532  0.020  1.532
 TT2  C35  C38   single  1.530  0.020  1.530
 TT2  C31  C30   single  1.529  0.020  1.529
 TT2  C31  C32   single  1.529  0.020  1.529
 TT2  C8   C7    double  1.343  0.020  1.343
 TT2  C8   C14   single  1.496  0.020  1.496
 TT2  C8   C9    single  1.505  0.020  1.505
 TT2  C7   C6    single  1.452  0.020  1.452
 TT2  C14  C15   single  1.523  0.020  1.523
 TT2  C14  C13   single  1.550  0.020  1.550
 TT2  C6   C5    double  1.342  0.020  1.342
 TT2  C5   C10   single  1.500  0.020  1.500
 TT2  C30  C29   single  1.539  0.020  1.539
 TT2  C29  C34   single  1.537  0.020  1.537
 TT2  C29  C37   single  1.537  0.020  1.537
 TT2  C29  C25   single  1.542  0.020  1.542
 TT2  C32  C33   single  1.528  0.020  1.528
 TT2  C34  C33   single  1.531  0.020  1.531
 TT2  C33  C38   single  1.530  0.020  1.530
 TT2  C25  O3    single  1.415  0.020  1.415
 TT2  C17  H17   single  0.970  0.020  1.090
 TT2  C1   H1    single  0.970  0.020  1.090
 TT2  C4   H4    single  0.970  0.020  1.090
 TT2  C4   H4A   single  0.970  0.020  1.090
 TT2  C20  H20   single  0.970  0.020  1.090
 TT2  C12  H12   single  0.970  0.020  1.090
 TT2  C12  H12A  single  0.970  0.020  1.090
 TT2  C18  H18   single  0.970  0.020  1.090
 TT2  C18  H18A  single  0.970  0.020  1.090
 TT2  C18  H18B  single  0.970  0.020  1.090
 TT2  C3   H3    single  0.970  0.020  1.090
 TT2  C16  H16   single  0.970  0.020  1.090
 TT2  C16  H16A  single  0.970  0.020  1.090
 TT2  C11  H11   single  0.970  0.020  1.090
 TT2  C11  H11A  single  0.970  0.020  1.090
 TT2  C28  H28   single  0.930  0.020  1.080
 TT2  C28  H28A  single  0.930  0.020  1.080
 TT2  C22  H22   single  0.930  0.020  1.080
 TT2  C23  H23   single  0.930  0.020  1.080
 TT2  C21  H21   single  0.970  0.020  1.090
 TT2  C21  H21A  single  0.970  0.020  1.090
 TT2  C21  H21B  single  0.970  0.020  1.090
 TT2  C36  H36   single  0.970  0.020  1.090
 TT2  C36  H36A  single  0.970  0.020  1.090
 TT2  C24  H24   single  0.970  0.020  1.090
 TT2  C24  H24A  single  0.970  0.020  1.090
 TT2  C35  H35   single  0.970  0.020  1.090
 TT2  C31  H31   single  0.970  0.020  1.090
 TT2  C7   H7    single  0.930  0.020  1.080
 TT2  C14  H14   single  0.970  0.020  1.090
 TT2  C9   H9    single  0.970  0.020  1.090
 TT2  C9   H9A   single  0.970  0.020  1.090
 TT2  C6   H6    single  0.930  0.020  1.080
 TT2  C15  H15   single  0.970  0.020  1.090
 TT2  C15  H15A  single  0.970  0.020  1.090
 TT2  C10  H10   single  0.970  0.020  1.090
 TT2  C10  H10A  single  0.970  0.020  1.090
 TT2  C30  H30   single  0.970  0.020  1.090
 TT2  C30  H30A  single  0.970  0.020  1.090
 TT2  C32  H32   single  0.970  0.020  1.090
 TT2  C32  H32A  single  0.970  0.020  1.090
 TT2  C34  H34   single  0.970  0.020  1.090
 TT2  C34  H34A  single  0.970  0.020  1.090
 TT2  C33  H33   single  0.970  0.020  1.090
 TT2  C37  H37   single  0.970  0.020  1.090
 TT2  C37  H37A  single  0.970  0.020  1.090
 TT2  C25  H25   single  0.970  0.020  1.090
 TT2  C38  H38   single  0.970  0.020  1.090
 TT2  C38  H38A  single  0.970  0.020  1.090
 TT2  O2   HO2   single  0.850  0.020  0.980
 TT2  O3   HO3   single  0.850  0.020  0.980
 TT2  O1   HO1   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
 TT2  H17   C17  C13   106.44  3.000
 TT2  H17   C17  C16   108.32  3.000
 TT2  C13   C17  C16   103.92  3.000
 TT2  H17   C17  C20   107.14  3.000
 TT2  C13   C17  C20   118.03  3.000
 TT2  C16   C17  C20   112.55  3.000
 TT2  H1    C1   O1    110.83  3.000
 TT2  H1    C1   C10   108.56  3.000
 TT2  O1    C1   C10   107.46  3.000
 TT2  H1    C1   C2    108.82  3.000
 TT2  O1    C1   C2    111.62  3.000
 TT2  C10   C1   C2    109.49  3.000
 TT2  H4A   C4   H4    107.61  3.000
 TT2  H4A   C4   C5    110.74  3.000
 TT2  H4    C4   C5    109.78  3.000
 TT2  H4A   C4   C3    109.66  3.000
 TT2  H4    C4   C3    107.99  3.000
 TT2  C5    C4   C3    110.96  3.000
 TT2  H20   C20  C21   107.98  3.000
 TT2  H20   C20  C22   108.58  3.000
 TT2  C21   C20  C22   109.24  3.000
 TT2  H20   C20  C17   108.55  3.000
 TT2  C21   C20  C17   110.42  3.000
 TT2  C22   C20  C17   111.97  3.000
 TT2  H12A  C12  H12   106.45  3.000
 TT2  H12A  C12  C13   110.94  3.000
 TT2  H12   C12  C13   108.88  3.000
 TT2  H12A  C12  C11   109.57  3.000
 TT2  H12   C12  C11   109.05  3.000
 TT2  C13   C12  C11   111.79  3.000
 TT2  C28   C2   C3    123.98  3.000
 TT2  C28   C2   C1    121.60  3.000
 TT2  C3    C2   C1    114.36  3.000
 TT2  H3    C3   O2    110.45  3.000
 TT2  H3    C3   C2    108.00  3.000
 TT2  O2    C3   C2    113.86  3.000
 TT2  H3    C3   C4    107.37  3.000
 TT2  O2    C3   C4    108.04  3.000
 TT2  C2    C3   C4    108.93  3.000
 TT2  H16A  C16  H16   106.24  3.000
 TT2  H16A  C16  C15   110.56  3.000
 TT2  H16   C16  C15   111.63  3.000
 TT2  H16A  C16  C17   110.50  3.000
 TT2  H16   C16  C17   110.98  3.000
 TT2  C15   C16  C17   106.98  3.000
 TT2  H11A  C11  H11   106.02  3.000
 TT2  H11A  C11  C9    109.10  3.000
 TT2  H11   C11  C9    109.08  3.000
 TT2  H11A  C11  C12   109.55  3.000
 TT2  H11   C11  C12   110.08  3.000
 TT2  C9    C11  C12   112.77  3.000
 TT2  H28A  C28  H28   116.27  3.000
 TT2  H28A  C28  C2    122.89  3.000
 TT2  H28   C28  C2    120.84  3.000
 TT2  H22   C22  C23   119.17  3.000
 TT2  H22   C22  C20   115.60  3.000
 TT2  C23   C22  C20   125.22  3.000
 TT2  H23   C23  C24   116.60  3.000
 TT2  H23   C23  C22   118.78  3.000
 TT2  C24   C23  C22   124.56  3.000
 TT2  H21B  C21  H21A  107.69  3.000
 TT2  H21B  C21  H21   107.69  3.000
 TT2  H21A  C21  H21   107.61  3.000
 TT2  H21B  C21  C20   110.96  3.000
 TT2  H21A  C21  C20   111.89  3.000
 TT2  H21   C21  C20   110.82  3.000
 TT2  H36A  C36  H36   106.68  3.000
 TT2  H36A  C36  C31   110.41  3.000
 TT2  H36   C36  C31   110.00  3.000
 TT2  H36A  C36  C35   110.23  3.000
 TT2  H36   C36  C35   110.06  3.000
 TT2  C31   C36  C35   109.43  3.000
 TT2  H24A  C24  H24   106.22  3.000
 TT2  H24A  C24  C25   110.31  3.000
 TT2  H24   C24  C25   109.07  3.000
 TT2  H24A  C24  C23   109.58  3.000
 TT2  H24   C24  C23   110.15  3.000
 TT2  C25   C24  C23   111.38  3.000
 TT2  H35   C35  C38   109.68  3.000
 TT2  H35   C35  C37   109.02  3.000
 TT2  C38   C35  C37   109.54  3.000
 TT2  H35   C35  C36   109.66  3.000
 TT2  C38   C35  C36   109.37  3.000
 TT2  C37   C35  C36   109.56  3.000
 TT2  H31   C31  C32   109.66  3.000
 TT2  H31   C31  C30   109.13  3.000
 TT2  C32   C31  C30   109.74  3.000
 TT2  H31   C31  C36   109.61  3.000
 TT2  C32   C31  C36   109.64  3.000
 TT2  C30   C31  C36   109.05  3.000
 TT2  C9    C8   C14   111.05  3.000
 TT2  C9    C8   C7    125.65  3.000
 TT2  C14   C8   C7    123.28  3.000
 TT2  H7    C7   C6    116.50  3.000
 TT2  H7    C7   C8    117.13  3.000
 TT2  C6    C7   C8    126.37  3.000
 TT2  H14   C14  C13   104.92  3.000
 TT2  H14   C14  C15   106.88  3.000
 TT2  C13   C14  C15   104.30  3.000
 TT2  H14   C14  C8    106.22  3.000
 TT2  C13   C14  C8    111.93  3.000
 TT2  C15   C14  C8    121.41  3.000
 TT2  H9A   C9   H9    106.41  3.000
 TT2  H9A   C9   C8    108.12  3.000
 TT2  H9    C9   C8    112.53  3.000
 TT2  H9A   C9   C11   108.41  3.000
 TT2  H9    C9   C11   109.57  3.000
 TT2  C8    C9   C11   111.58  3.000
 TT2  H6    C6   C5    116.47  3.000
 TT2  H6    C6   C7    116.81  3.000
 TT2  C5    C6   C7    126.72  3.000
 TT2  H15A  C15  H15   106.58  3.000
 TT2  H15A  C15  C14   111.57  3.000
 TT2  H15   C15  C14   111.86  3.000
 TT2  H15A  C15  C16   110.49  3.000
 TT2  H15   C15  C16   112.63  3.000
 TT2  C14   C15  C16   103.81  3.000
 TT2  C10   C5   C6    125.44  3.000
 TT2  C10   C5   C4    113.66  3.000
 TT2  C6    C5   C4    120.89  3.000
 TT2  C14   C13  C18   111.24  3.000
 TT2  C14   C13  C12   107.83  3.000
 TT2  C18   C13  C12   110.43  3.000
 TT2  C14   C13  C17    99.92  3.000
 TT2  C18   C13  C17   111.14  3.000
 TT2  C12   C13  C17   115.79  3.000
 TT2  H10A  C10  H10   106.79  3.000
 TT2  H10A  C10  C5    109.45  3.000
 TT2  H10   C10  C5    112.75  3.000
 TT2  H10A  C10  C1    107.40  3.000
 TT2  H10   C10  C1    109.35  3.000
 TT2  C5    C10  C1    110.89  3.000
 TT2  H30A  C30  H30   106.62  3.000
 TT2  H30A  C30  C29   109.78  3.000
 TT2  H30   C30  C29   110.04  3.000
 TT2  H30A  C30  C31   109.98  3.000
 TT2  H30   C30  C31   109.35  3.000
 TT2  C29   C30  C31   110.98  3.000
 TT2  C25   C29  C37   112.49  3.000
 TT2  C25   C29  C34   110.11  3.000
 TT2  C37   C29  C34   108.54  3.000
 TT2  C25   C29  C30   109.39  3.000
 TT2  C37   C29  C30   108.33  3.000
 TT2  C34   C29  C30   107.85  3.000
 TT2  H32A  C32  H32   106.77  3.000
 TT2  H32A  C32  C33   110.27  3.000
 TT2  H32   C32  C33   110.14  3.000
 TT2  H32A  C32  C31   110.29  3.000
 TT2  H32   C32  C31   110.22  3.000
 TT2  C33   C32  C31   109.13  3.000
 TT2  H34A  C34  H34   106.30  3.000
 TT2  H34A  C34  C33   110.08  3.000
 TT2  H34   C34  C33   108.84  3.000
 TT2  H34A  C34  C29   109.74  3.000
 TT2  H34   C34  C29   110.88  3.000
 TT2  C33   C34  C29   110.89  3.000
 TT2  H33   C33  C38   109.58  3.000
 TT2  H33   C33  C34   109.11  3.000
 TT2  C38   C33  C34   109.18  3.000
 TT2  H33   C33  C32   109.72  3.000
 TT2  C38   C33  C32   109.51  3.000
 TT2  C34   C33  C32   109.73  3.000
 TT2  H37A  C37  H37   106.76  3.000
 TT2  H37A  C37  C29   110.50  3.000
 TT2  H37   C37  C29   110.50  3.000
 TT2  H37A  C37  C35   109.14  3.000
 TT2  H37   C37  C35   109.42  3.000
 TT2  C29   C37  C35   110.44  3.000
 TT2  H25   C25  O3    104.91  3.000
 TT2  H25   C25  C29   106.58  3.000
 TT2  O3    C25  C29   112.57  3.000
 TT2  H25   C25  C24   107.47  3.000
 TT2  O3    C25  C24   109.88  3.000
 TT2  C29   C25  C24   114.77  3.000
 TT2  H38A  C38  H38   106.73  3.000
 TT2  H38A  C38  C33   110.21  3.000
 TT2  H38   C38  C33   110.18  3.000
 TT2  H38A  C38  C35   110.20  3.000
 TT2  H38   C38  C35   110.00  3.000
 TT2  C33   C38  C35   109.49  3.000
 TT2  HO3   O3   C25   108.39  3.000
 TT2  HO1   O1   C1    107.86  3.000
 TT2  H18B  C18  H18A  106.95  3.000
 TT2  H18B  C18  H18   107.53  3.000
 TT2  H18A  C18  H18   107.31  3.000
 TT2  H18B  C18  C13   112.52  3.000
 TT2  H18A  C18  C13   111.67  3.000
 TT2  H18   C18  C13   110.60  3.000
 TT2  HO2   O2   C3    108.44  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
 TT2  Var_01  C14  C15  C16  C17     8.48  30.0  1
 TT2  Var_02  C4   C5   C10  C1    -54.95  30.0  1
 TT2  Var_03  C8   C9   C11  C12    50.94  30.0  1
 TT2  Var_04  C10  C5   C4   C3     55.43  30.0  1
 TT2  Var_05  C14  C8   C9   C11   -53.90  30.0  1
 TT2  Var_06  C13  C12  C11  C9    -52.95  30.0  1
 TT2  Var_07  C7   C6   C5   C4   -179.93  30.0  2
 TT2  Var_08  C5   C6   C7   C8   -176.12  30.0  2
 TT2  Var_09  C6   C7   C8   C14   178.78  30.0  2
 TT2  Var_10  H28  C28  C2   C1      1.99  30.0  2
 TT2  Var_11  C24  C23  C22  C20  -177.74   0.0  2
 TT2  Var_12  C25  C24  C23  C22   114.14  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
 TT2  chir_01  C17  C20  C16  C13  negativ
 TT2  chir_02  C1   C2   C10  O1   negativ
 TT2  chir_03  C20  C17  C22  C21  positiv
 TT2  chir_04  C3   C4   C2   O2   positiv
 TT2  chir_05  C35  C36  C37  C38  negativ
 TT2  chir_06  C31  C36  C30  C32  positiv
 TT2  chir_07  C14  C8   C15  C13  positiv
 TT2  chir_08  C13  C12  C17  C14  positiv
 TT2  chir_09  C29  C30  C37  C25  negativ
 TT2  chir_10  C33  C32  C34  C38  positiv
 TT2  chir_11  C25  O3   C24  C29  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
 TT2  plan-1  C20  0.020
 TT2  plan-1  C22  0.020
 TT2  plan-1  C23  0.020
 TT2  plan-1  C24  0.020
 TT2  plan-1  H22  0.020
 TT2  plan-1  H23  0.020

