# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 06:27:32 2020
#   Inital geometry file: a 283 line input string
#   Ligand name: (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC\C=C/CCCCCC
#
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
 3TF  3TF  '(2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate'  ligand  133  53  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3TF
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
 3TF  C1    C  CH1   0   0.244   -1.4164   4.6713  -0.8209
 3TF  O1    O  O2    0  -0.476   -1.2782   4.3545   0.5222
 3TF  C2    C  CH1   0  -0.017   -2.6015   3.8822  -1.3824
 3TF  O2    O  OH1   0  -0.663   -3.7793   4.0632  -0.6384
 3TF  C3    C  CH1   0  -0.018   -2.2777   2.3946  -1.3940
 3TF  O3    O  OH1   0  -0.673   -3.2911   1.6471  -2.0269
 3TF  C4    C  CH1   0   0.037   -0.9804   2.1521  -2.1547
 3TF  O4    O  OH1   0  -0.673   -0.5766   0.8069  -2.0741
 3TF  C5    C  CH1   0  -0.019    0.1278   3.0136  -1.5505
 3TF  O5    O  O2    0  -0.501   -0.2630   4.3777  -1.5605
 3TF  C6    C  CH2   0  -0.167    1.4215   2.9123  -2.3286
 3TF  O6    O  OH1   0  -0.659    2.4012   3.6853  -1.6743
 3TF  C7    C  CH2   0  -0.175   -0.4390   5.2107   1.2609
 3TF  O7    O  O2    0  -0.445   -1.6136   2.9153   2.8403
 3TF  C8    C  CH1   0  -0.055    0.1538   4.4933   2.4609
 3TF  O8    O  O2    0  -0.470    0.9910   3.4085   2.0498
 3TF  C9    C  CH2   0  -0.194   -0.8490   3.9461   3.4534
 3TF  O9    O  O     0  -0.450    2.7683   4.7488   1.8304
 3TF  C10   C  C     0   0.604   -2.8476   2.6809   3.2692
 3TF  O10   O  O     0  -0.455   -3.3153   3.1803   4.2625
 3TF  C11   C  CH2   0  -0.595   -3.5752   1.7610   2.3302
 3TF  C12   C  CH2   0  -0.412   -4.9106   1.2494   2.8426
 3TF  C13   C  CH2   0  -0.416   -5.6459   0.4657   1.7622
 3TF  C14   C  CH2   0  -0.412   -7.0082  -0.0521   2.2030
 3TF  C15   C  CH2   0  -0.411   -7.7501  -0.7771   1.0869
 3TF  C16   C  CH2   0  -0.412   -9.1177  -1.3039   1.5024
 3TF  C17   C  CH2   0  -0.411   -9.8556  -2.0001   0.3654
 3TF  C18   C  CH2   0  -0.412  -11.2264  -2.5325   0.7638
 3TF  C19   C  CH2   0  -0.411  -11.9585  -3.2139  -0.3858
 3TF  C20   C  CH2   0  -0.412  -13.3326  -3.7472   0.0001
 3TF  C21   C  CH2   0  -0.411  -14.0599  -4.4198  -1.1576
 3TF  C22   C  CH2   0  -0.411  -15.4387  -4.9485  -0.7816
 3TF  C23   C  CH2   0  -0.406  -16.1618  -5.6173  -1.9439
 3TF  C24   C  CH2   0  -0.418  -17.5470  -6.1362  -1.5772
 3TF  C25   C  CH3   0  -0.662  -18.2544  -6.8093  -2.7454
 3TF  C26   C  C     0   0.623    2.2708   3.6541   1.7600
 3TF  C27   C  CH2   0  -0.583    2.9885   2.3963   1.3576
 3TF  C28   C  CH2   0  -0.419    4.4579   2.6091   1.0376
 3TF  C29   C  CH2   0  -0.416    5.1204   1.3325   0.5334
 3TF  C30   C  CH2   0  -0.412    6.5994   1.5211   0.2234
 3TF  C31   C  CH2   0  -0.411    7.2724   0.2582  -0.3010
 3TF  C32   C  CH2   0  -0.412    8.7543   0.4523  -0.5964
 3TF  C33   C  CH2   0  -0.413    9.4351  -0.8033  -1.1286
 3TF  C34   C  CH2   0  -0.411   10.9198  -0.6022  -1.4030
 3TF  C35   C  CH2   0  -0.489   11.6074  -1.8599  -1.9392
 3TF  C36   C  C1    0  -0.213   13.0501  -1.6161  -2.2569
 3TF  C37   C  C1    0  -0.215   14.1119  -2.0988  -1.6125
 3TF  C38   C  CH2   0  -0.490   14.1135  -3.0392  -0.4473
 3TF  C39   C  CH2   0  -0.411   14.6194  -4.4303  -0.8328
 3TF  C40   C  CH2   0  -0.412   14.6541  -5.4007   0.3410
 3TF  C41   C  CH2   0  -0.406   15.1571  -6.7858  -0.0451
 3TF  C42   C  CH2   0  -0.418   15.1562  -7.7765   1.1127
 3TF  C43   C  CH3   0  -0.663   15.6629  -9.1554   0.7125
 3TF  H1    H  HCH1  0   0.235   -1.5785   5.7492  -0.9618
 3TF  H2    H  HCH1  0   0.231   -2.7390   4.2116  -2.4221
 3TF  HO2   H  HOH1  0   0.460   -4.1626   4.9174  -0.8594
 3TF  H3    H  HCH1  0   0.226   -2.1322   2.0544  -0.3578
 3TF  HO3   H  HOH1  0   0.448   -4.1109   1.7744  -1.5389
 3TF  H4    H  HCH1  0   0.210   -1.1302   2.4572  -3.2033
 3TF  HO4   H  HOH1  0   0.455   -1.2701   0.2614  -2.4589
 3TF  H5    H  HCH1  0   0.232    0.3077   2.6738  -0.5219
 3TF  H6    H  HCH2  0   0.214    1.7086   1.8577  -2.3852
 3TF  H6A   H  HCH2  0   0.199    1.2532   3.2575  -3.3588
 3TF  HO6   H  HOH1  0   0.455    3.2549   3.4731  -2.0604
 3TF  H7    H  HCH2  0   0.238    0.3828   5.5975   0.6504
 3TF  H7A   H  HCH2  0   0.230   -1.0005   6.0793   1.6285
 3TF  H8    H  HCH1  0   0.272    0.7412   5.2377   3.0074
 3TF  H9    H  HCH2  0   0.248   -1.4835   4.7673   3.7931
 3TF  H9A   H  HCH2  0   0.258   -0.3261   3.5476   4.3267
 3TF  H11   H  HCH2  0   0.274   -3.7248   2.3310   1.4067
 3TF  H11A  H  HCH2  0   0.267   -2.9179   0.9311   2.0565
 3TF  H12   H  HCH2  0   0.225   -4.7601   0.6166   3.7217
 3TF  H12A  H  HCH2  0   0.224   -5.5304   2.0892   3.1671
 3TF  H13   H  HCH2  0   0.207   -5.7716   1.1074   0.8823
 3TF  H13A  H  HCH2  0   0.213   -5.0280  -0.3770   1.4330
 3TF  H14   H  HCH2  0   0.210   -6.8850  -0.7253   3.0580
 3TF  H14A  H  HCH2  0   0.208   -7.6174   0.7857   2.5603
 3TF  H15   H  HCH2  0   0.207   -7.8681  -0.0971   0.2360
 3TF  H15A  H  HCH2  0   0.207   -7.1374  -1.6103   0.7243
 3TF  H16   H  HCH2  0   0.207   -9.0015  -1.9994   2.3408
 3TF  H16A  H  HCH2  0   0.206   -9.7279  -0.4748   1.8781
 3TF  H17   H  HCH2  0   0.206   -9.9685  -1.3012  -0.4707
 3TF  H17A  H  HCH2  0   0.206   -9.2431  -2.8266  -0.0124
 3TF  H18   H  HCH2  0   0.206  -11.1152  -3.2392   1.5935
 3TF  H18A  H  HCH2  0   0.206  -11.8386  -1.7084   1.1472
 3TF  H19   H  HCH2  0   0.206  -12.0656  -2.5058  -1.2149
 3TF  H19A  H  HCH2  0   0.206  -11.3455  -4.0376  -0.7689
 3TF  H20   H  HCH2  0   0.206  -13.2271  -4.4597   0.8256
 3TF  H20A  H  HCH2  0   0.205  -13.9456  -2.9248   0.3858
 3TF  H21   H  HCH2  0   0.206  -14.1593  -3.7077  -1.9842
 3TF  H21A  H  HCH2  0   0.206  -13.4480  -5.2444  -1.5406
 3TF  H22   H  HCH2  0   0.206  -15.3410  -5.6622   0.0438
 3TF  H22A  H  HCH2  0   0.205  -16.0506  -4.1240  -0.3987
 3TF  H23   H  HCH2  0   0.205  -16.2514  -4.9063  -2.7726
 3TF  H23A  H  HCH2  0   0.205  -15.5531  -6.4468  -2.3216
 3TF  H24   H  HCH2  0   0.210  -17.4598  -6.8434  -0.7467
 3TF  H24A  H  HCH2  0   0.209  -18.1563  -5.3065  -1.2048
 3TF  H25   H  HCH3  0   0.215  -18.3676  -6.1236  -3.5874
 3TF  H25A  H  HCH3  0   0.216  -17.6898  -7.6738  -3.0997
 3TF  H25B  H  HCH3  0   0.226  -19.2496  -7.1579  -2.4669
 3TF  H27   H  HCH2  0   0.271    2.8695   1.6613   2.1597
 3TF  H27A  H  HCH2  0   0.272    2.4698   1.9774   0.4906
 3TF  H28   H  HCH2  0   0.222    4.5615   3.3905   0.2810
 3TF  H28A  H  HCH2  0   0.224    4.9858   2.9655   1.9262
 3TF  H29   H  HCH2  0   0.212    5.0026   0.5385   1.2788
 3TF  H29A  H  HCH2  0   0.210    4.5989   0.9868  -0.3664
 3TF  H30   H  HCH2  0   0.208    6.7157   2.3242  -0.5127
 3TF  H30A  H  HCH2  0   0.209    7.1193   1.8584   1.1268
 3TF  H31   H  HCH2  0   0.207    7.1506  -0.5479   0.4309
 3TF  H31A  H  HCH2  0   0.207    6.7588  -0.0744  -1.2098
 3TF  H32   H  HCH2  0   0.207    8.8759   1.2637  -1.3226
 3TF  H32A  H  HCH2  0   0.207    9.2657   0.7806   0.3151
 3TF  H33   H  HCH2  0   0.208    9.3066  -1.6188  -0.4083
 3TF  H33A  H  HCH2  0   0.209    8.9338  -1.1257  -2.0478
 3TF  H34   H  HCH2  0   0.212   11.0511   0.2153  -2.1202
 3TF  H34A  H  HCH2  0   0.215   11.4240  -0.2874  -0.4837
 3TF  H35   H  HCH2  0   0.227   11.4935  -2.6726  -1.2178
 3TF  H35A  H  HCH2  0   0.227   11.0901  -2.1817  -2.8495
 3TF  H36   H  H     0   0.227   13.2292  -0.9464  -3.0945
 3TF  H37   H  H     0   0.227   15.0954  -1.8108  -1.9751
 3TF  H38   H  HCH2  0   0.228   14.7596  -2.6343   0.3391
 3TF  H38A  H  HCH2  0   0.227   13.1163  -3.1238  -0.0086
 3TF  H39   H  HCH2  0   0.214   13.9787  -4.8347  -1.6232
 3TF  H39A  H  HCH2  0   0.213   15.6213  -4.3454  -1.2675
 3TF  H40   H  HCH2  0   0.209   15.2877  -4.9914   1.1358
 3TF  H40A  H  HCH2  0   0.208   13.6490  -5.4850   0.7691
 3TF  H41   H  HCH2  0   0.206   14.5390  -7.1810  -0.8593
 3TF  H41A  H  HCH2  0   0.206   16.1717  -6.7033  -0.4505
 3TF  H42   H  HCH2  0   0.210   15.7703  -7.3829   1.9288
 3TF  H42A  H  HCH2  0   0.210   14.1413  -7.8618   1.5136
 3TF  H43   H  HCH3  0   0.226   15.6414  -9.8505   1.5524
 3TF  H43A  H  HCH3  0   0.216   15.0522  -9.5822  -0.0854
 3TF  H43B  H  HCH3  0   0.216   16.6911  -9.1080   0.3487

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
 3TF  O1   C1    single  1.387  0.020  1.387
 3TF  O5   C1    single  1.401  0.020  1.401
 3TF  C1   C2    single  1.530  0.020  1.530
 3TF  C1   H1    single  0.970  0.020  1.090
 3TF  C7   O1    single  1.408  0.020  1.408
 3TF  C2   C3    single  1.523  0.020  1.523
 3TF  C2   O2    single  1.405  0.020  1.405
 3TF  C2   H2    single  0.970  0.020  1.090
 3TF  O2   HO2   single  0.850  0.020  0.980
 3TF  C4   C3    single  1.523  0.020  1.523
 3TF  C3   O3    single  1.409  0.020  1.409
 3TF  C3   H3    single  0.970  0.020  1.090
 3TF  O3   HO3   single  0.850  0.020  0.980
 3TF  C5   C4    single  1.528  0.020  1.528
 3TF  C4   O4    single  1.407  0.020  1.407
 3TF  C4   H4    single  0.970  0.020  1.090
 3TF  O4   HO4   single  0.850  0.020  0.980
 3TF  C6   C5    single  1.513  0.020  1.513
 3TF  O5   C5    single  1.419  0.020  1.419
 3TF  C5   H5    single  0.970  0.020  1.090
 3TF  O6   C6    single  1.409  0.020  1.409
 3TF  C6   H6    single  0.970  0.020  1.090
 3TF  C6   H6A   single  0.970  0.020  1.090
 3TF  O6   HO6   single  0.850  0.020  0.980
 3TF  C8   C7    single  1.519  0.020  1.519
 3TF  C7   H7    single  0.970  0.020  1.090
 3TF  C7   H7A   single  0.970  0.020  1.090
 3TF  C10  O7    single  1.327  0.020  1.327
 3TF  O7   C9    single  1.422  0.020  1.422
 3TF  O8   C8    single  1.431  0.020  1.431
 3TF  C9   C8    single  1.513  0.020  1.513
 3TF  C8   H8    single  0.970  0.020  1.090
 3TF  C26  O8    single  1.335  0.020  1.335
 3TF  C9   H9    single  0.970  0.020  1.090
 3TF  C9   H9A   single  0.970  0.020  1.090
 3TF  C26  O9    double  1.205  0.020  1.205
 3TF  C11  C10   single  1.502  0.020  1.502
 3TF  C10  O10   double  1.206  0.020  1.206
 3TF  C12  C11   single  1.519  0.020  1.519
 3TF  C11  H11   single  0.970  0.020  1.090
 3TF  C11  H11A  single  0.970  0.020  1.090
 3TF  C13  C12   single  1.524  0.020  1.524
 3TF  C12  H12   single  0.970  0.020  1.090
 3TF  C12  H12A  single  0.970  0.020  1.090
 3TF  C14  C13   single  1.523  0.020  1.523
 3TF  C13  H13   single  0.970  0.020  1.090
 3TF  C13  H13A  single  0.970  0.020  1.090
 3TF  C14  C15   single  1.524  0.020  1.524
 3TF  C14  H14   single  0.970  0.020  1.090
 3TF  C14  H14A  single  0.970  0.020  1.090
 3TF  C16  C15   single  1.523  0.020  1.523
 3TF  C15  H15   single  0.970  0.020  1.090
 3TF  C15  H15A  single  0.970  0.020  1.090
 3TF  C16  C17   single  1.524  0.020  1.524
 3TF  C16  H16   single  0.970  0.020  1.090
 3TF  C16  H16A  single  0.970  0.020  1.090
 3TF  C17  C18   single  1.524  0.020  1.524
 3TF  C17  H17   single  0.970  0.020  1.090
 3TF  C17  H17A  single  0.970  0.020  1.090
 3TF  C19  C18   single  1.524  0.020  1.524
 3TF  C18  H18   single  0.970  0.020  1.090
 3TF  C18  H18A  single  0.970  0.020  1.090
 3TF  C19  C20   single  1.524  0.020  1.524
 3TF  C19  H19   single  0.970  0.020  1.090
 3TF  C19  H19A  single  0.970  0.020  1.090
 3TF  C20  C21   single  1.524  0.020  1.524
 3TF  C20  H20   single  0.970  0.020  1.090
 3TF  C20  H20A  single  0.970  0.020  1.090
 3TF  C21  C22   single  1.524  0.020  1.524
 3TF  C21  H21   single  0.970  0.020  1.090
 3TF  C21  H21A  single  0.970  0.020  1.090
 3TF  C22  C23   single  1.524  0.020  1.524
 3TF  C22  H22   single  0.970  0.020  1.090
 3TF  C22  H22A  single  0.970  0.020  1.090
 3TF  C23  C24   single  1.524  0.020  1.524
 3TF  C23  H23   single  0.970  0.020  1.090
 3TF  C23  H23A  single  0.970  0.020  1.090
 3TF  C24  C25   single  1.523  0.020  1.523
 3TF  C24  H24   single  0.970  0.020  1.090
 3TF  C24  H24A  single  0.970  0.020  1.090
 3TF  C25  H25   single  0.970  0.020  1.090
 3TF  C25  H25A  single  0.970  0.020  1.090
 3TF  C25  H25B  single  0.970  0.020  1.090
 3TF  C27  C26   single  1.503  0.020  1.503
 3TF  C28  C27   single  1.519  0.020  1.519
 3TF  C27  H27   single  0.970  0.020  1.090
 3TF  C27  H27A  single  0.970  0.020  1.090
 3TF  C29  C28   single  1.524  0.020  1.524
 3TF  C28  H28   single  0.970  0.020  1.090
 3TF  C28  H28A  single  0.970  0.020  1.090
 3TF  C30  C29   single  1.523  0.020  1.523
 3TF  C29  H29   single  0.970  0.020  1.090
 3TF  C29  H29A  single  0.970  0.020  1.090
 3TF  C31  C30   single  1.524  0.020  1.524
 3TF  C30  H30   single  0.970  0.020  1.090
 3TF  C30  H30A  single  0.970  0.020  1.090
 3TF  C32  C31   single  1.523  0.020  1.523
 3TF  C31  H31   single  0.970  0.020  1.090
 3TF  C31  H31A  single  0.970  0.020  1.090
 3TF  C33  C32   single  1.524  0.020  1.524
 3TF  C32  H32   single  0.970  0.020  1.090
 3TF  C32  H32A  single  0.970  0.020  1.090
 3TF  C34  C33   single  1.523  0.020  1.523
 3TF  C33  H33   single  0.970  0.020  1.090
 3TF  C33  H33A  single  0.970  0.020  1.090
 3TF  C35  C34   single  1.530  0.020  1.530
 3TF  C34  H34   single  0.970  0.020  1.090
 3TF  C34  H34A  single  0.970  0.020  1.090
 3TF  C36  C35   single  1.497  0.020  1.497
 3TF  C35  H35   single  0.970  0.020  1.090
 3TF  C35  H35A  single  0.970  0.020  1.090
 3TF  C37  C36   double  1.333  0.020  1.333
 3TF  C36  H36   single  0.930  0.020  1.080
 3TF  C37  C38   single  1.497  0.020  1.497
 3TF  C37  H37   single  0.930  0.020  1.080
 3TF  C39  C38   single  1.530  0.020  1.530
 3TF  C38  H38   single  0.970  0.020  1.090
 3TF  C38  H38A  single  0.970  0.020  1.090
 3TF  C39  C40   single  1.523  0.020  1.523
 3TF  C39  H39   single  0.970  0.020  1.090
 3TF  C39  H39A  single  0.970  0.020  1.090
 3TF  C41  C40   single  1.523  0.020  1.523
 3TF  C40  H40   single  0.970  0.020  1.090
 3TF  C40  H40A  single  0.970  0.020  1.090
 3TF  C41  C42   single  1.524  0.020  1.524
 3TF  C41  H41   single  0.970  0.020  1.090
 3TF  C41  H41A  single  0.970  0.020  1.090
 3TF  C42  C43   single  1.523  0.020  1.523
 3TF  C42  H42   single  0.970  0.020  1.090
 3TF  C42  H42A  single  0.970  0.020  1.090
 3TF  C43  H43   single  0.970  0.020  1.090
 3TF  C43  H43A  single  0.970  0.020  1.090
 3TF  C43  H43B  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
 3TF  H1    C1   O5    105.02  3.000
 3TF  H1    C1   C2    110.15  3.000
 3TF  O5    C1   C2    109.62  3.000
 3TF  H1    C1   O1    111.28  3.000
 3TF  C2    C1   O1    108.34  3.000
 3TF  O5    C1   O1    112.41  3.000
 3TF  C7    O1   C1    115.38  3.000
 3TF  H2    C2   C3    108.19  3.000
 3TF  H2    C2   O2    110.95  3.000
 3TF  C3    C2   O2    107.95  3.000
 3TF  H2    C2   C1    106.82  3.000
 3TF  O2    C2   C1    112.86  3.000
 3TF  C3    C2   C1    109.99  3.000
 3TF  HO2   O2   C2    109.07  3.000
 3TF  H3    C3   C4    107.97  3.000
 3TF  H3    C3   O3    110.73  3.000
 3TF  C4    C3   O3    107.68  3.000
 3TF  H3    C3   C2    108.85  3.000
 3TF  O3    C3   C2    111.63  3.000
 3TF  C4    C3   C2    109.91  3.000
 3TF  HO3   O3   C3    108.34  3.000
 3TF  H4    C4   C5    108.58  3.000
 3TF  H4    C4   O4    110.99  3.000
 3TF  C5    C4   O4    107.96  3.000
 3TF  H4    C4   C3    108.37  3.000
 3TF  O4    C4   C3    111.59  3.000
 3TF  C5    C4   C3    109.30  3.000
 3TF  HO4   O4   C4    108.20  3.000
 3TF  H5    C5   C6    108.71  3.000
 3TF  H5    C5   O5    110.43  3.000
 3TF  C6    C5   O5    107.23  3.000
 3TF  H5    C5   C4    108.35  3.000
 3TF  O5    C5   C4    109.84  3.000
 3TF  C6    C5   C4    112.27  3.000
 3TF  C5    O5   C1    115.11  3.000
 3TF  H6A   C6   H6    107.11  3.000
 3TF  H6A   C6   O6    111.67  3.000
 3TF  H6    C6   O6    111.74  3.000
 3TF  H6A   C6   C5    109.26  3.000
 3TF  H6    C6   C5    108.38  3.000
 3TF  O6    C6   C5    108.60  3.000
 3TF  HO6   O6   C6    108.06  3.000
 3TF  H7A   C7   H7    106.93  3.000
 3TF  H7A   C7   C8    107.99  3.000
 3TF  H7    C7   C8    108.34  3.000
 3TF  H7A   C7   O1    110.61  3.000
 3TF  H7    C7   O1    111.70  3.000
 3TF  C8    C7   O1    111.10  3.000
 3TF  C10   O7   C9    119.24  3.000
 3TF  H8    C8   C9    105.91  3.000
 3TF  H8    C8   O8    110.19  3.000
 3TF  C9    C8   O8    107.58  3.000
 3TF  H8    C8   C7    106.43  3.000
 3TF  C9    C8   C7    115.49  3.000
 3TF  O8    C8   C7    111.07  3.000
 3TF  C26   O8   C8    118.94  3.000
 3TF  H9A   C9   H9    107.67  3.000
 3TF  H9A   C9   C8    109.81  3.000
 3TF  H9    C9   C8    108.49  3.000
 3TF  H9A   C9   O7    109.71  3.000
 3TF  H9    C9   O7    111.52  3.000
 3TF  C8    C9   O7    109.61  3.000
 3TF  C11   C10  O10   125.49  3.000
 3TF  O10   C10  O7    123.61  3.000
 3TF  C11   C10  O7    110.88  3.000
 3TF  H11A  C11  H11   105.43  3.000
 3TF  H11A  C11  C12   110.93  3.000
 3TF  H11   C11  C12   109.85  3.000
 3TF  H11A  C11  C10   109.27  3.000
 3TF  H11   C11  C10   105.93  3.000
 3TF  C12   C11  C10   114.90  3.000
 3TF  H12A  C12  H12   106.49  3.000
 3TF  H12A  C12  C13   109.39  3.000
 3TF  H12   C12  C13   109.80  3.000
 3TF  H12A  C12  C11   109.87  3.000
 3TF  H12   C12  C11   110.18  3.000
 3TF  C13   C12  C11   110.99  3.000
 3TF  H13A  C13  H13   105.89  3.000
 3TF  H13A  C13  C14   109.27  3.000
 3TF  H13   C13  C14   109.20  3.000
 3TF  H13A  C13  C12   109.66  3.000
 3TF  H13   C13  C12   108.86  3.000
 3TF  C14   C13  C12   113.66  3.000
 3TF  H14A  C14  H14   106.14  3.000
 3TF  H14A  C14  C15   109.39  3.000
 3TF  H14   C14  C15   109.52  3.000
 3TF  H14A  C14  C13   109.38  3.000
 3TF  H14   C14  C13   109.54  3.000
 3TF  C15   C14  C13   112.66  3.000
 3TF  H15A  C15  H15   105.97  3.000
 3TF  H15A  C15  C16   109.22  3.000
 3TF  H15   C15  C16   109.26  3.000
 3TF  H15A  C15  C14   109.39  3.000
 3TF  H15   C15  C14   109.03  3.000
 3TF  C16   C15  C14   113.69  3.000
 3TF  H16A  C16  H16   106.09  3.000
 3TF  H16A  C16  C17   109.38  3.000
 3TF  H16   C16  C17   109.41  3.000
 3TF  H16A  C16  C15   109.37  3.000
 3TF  H16   C16  C15   109.46  3.000
 3TF  C17   C16  C15   112.91  3.000
 3TF  H17A  C17  H17   105.99  3.000
 3TF  H17A  C17  C18   109.24  3.000
 3TF  H17   C17  C18   109.25  3.000
 3TF  H17A  C17  C16   109.34  3.000
 3TF  H17   C17  C16   109.14  3.000
 3TF  C18   C17  C16   113.59  3.000
 3TF  H18A  C18  H18   106.07  3.000
 3TF  H18A  C18  C19   109.38  3.000
 3TF  H18   C18  C19   109.37  3.000
 3TF  H18A  C18  C17   109.35  3.000
 3TF  H18   C18  C17   109.40  3.000
 3TF  C19   C18  C17   113.03  3.000
 3TF  H19A  C19  H19   106.01  3.000
 3TF  H19A  C19  C20   109.26  3.000
 3TF  H19   C19  C20   109.25  3.000
 3TF  H19A  C19  C18   109.34  3.000
 3TF  H19   C19  C18   109.21  3.000
 3TF  C20   C19  C18   113.50  3.000
 3TF  H20A  C20  H20   106.06  3.000
 3TF  H20A  C20  C21   109.37  3.000
 3TF  H20   C20  C21   109.35  3.000
 3TF  H20A  C20  C19   109.32  3.000
 3TF  H20   C20  C19   109.37  3.000
 3TF  C21   C20  C19   113.11  3.000
 3TF  H21A  C21  H21   106.03  3.000
 3TF  H21A  C21  C22   109.29  3.000
 3TF  H21   C21  C22   109.25  3.000
 3TF  H21A  C21  C20   109.34  3.000
 3TF  H21   C21  C20   109.25  3.000
 3TF  C22   C21  C20   113.43  3.000
 3TF  H22A  C22  H22   106.06  3.000
 3TF  H22A  C22  C23   109.38  3.000
 3TF  H22   C22  C23   109.34  3.000
 3TF  H22A  C22  C21   109.30  3.000
 3TF  H22   C22  C21   109.35  3.000
 3TF  C23   C22  C21   113.18  3.000
 3TF  H23A  C23  H23   106.01  3.000
 3TF  H23A  C23  C24   109.27  3.000
 3TF  H23   C23  C24   109.19  3.000
 3TF  H23A  C23  C22   109.36  3.000
 3TF  H23   C23  C22   109.33  3.000
 3TF  C24   C23  C22   113.41  3.000
 3TF  H24A  C24  H24   106.03  3.000
 3TF  H24A  C24  C25   109.72  3.000
 3TF  H24   C24  C25   109.49  3.000
 3TF  H24A  C24  C23   109.25  3.000
 3TF  H24   C24  C23   109.28  3.000
 3TF  C25   C24  C23   112.84  3.000
 3TF  H25B  C25  H25A  107.56  3.000
 3TF  H25B  C25  H25   107.64  3.000
 3TF  H25A  C25  H25   107.49  3.000
 3TF  H25B  C25  C24   111.67  3.000
 3TF  H25A  C25  C24   111.03  3.000
 3TF  H25   C25  C24   111.24  3.000
 3TF  C27   C26  O9    125.38  3.000
 3TF  C27   C26  O8    111.22  3.000
 3TF  O9    C26  O8    123.40  3.000
 3TF  H27A  C27  H27   105.79  3.000
 3TF  H27A  C27  C28   110.20  3.000
 3TF  H27   C27  C28   110.71  3.000
 3TF  H27A  C27  C26   107.84  3.000
 3TF  H27   C27  C26   108.30  3.000
 3TF  C28   C27  C26   113.65  3.000
 3TF  H28A  C28  H28   106.49  3.000
 3TF  H28A  C28  C29   109.40  3.000
 3TF  H28   C28  C29   109.19  3.000
 3TF  H28A  C28  C27   109.97  3.000
 3TF  H28   C28  C27   109.74  3.000
 3TF  C29   C28  C27   111.90  3.000
 3TF  H29A  C29  H29   106.19  3.000
 3TF  H29A  C29  C30   109.51  3.000
 3TF  H29   C29  C30   109.43  3.000
 3TF  H29A  C29  C28   109.21  3.000
 3TF  H29   C29  C28   109.59  3.000
 3TF  C30   C29  C28   112.69  3.000
 3TF  H30A  C30  H30   106.14  3.000
 3TF  H30A  C30  C31   109.23  3.000
 3TF  H30   C30  C31   109.23  3.000
 3TF  H30A  C30  C29   109.34  3.000
 3TF  H30   C30  C29   109.31  3.000
 3TF  C31   C30  C29   113.35  3.000
 3TF  H31A  C31  H31   106.18  3.000
 3TF  H31A  C31  C32   109.50  3.000
 3TF  H31   C31  C32   109.36  3.000
 3TF  H31A  C31  C30   109.26  3.000
 3TF  H31   C31  C30   109.31  3.000
 3TF  C32   C31  C30   113.00  3.000
 3TF  H32A  C32  H32   106.12  3.000
 3TF  H32A  C32  C33   109.20  3.000
 3TF  H32   C32  C33   109.22  3.000
 3TF  H32A  C32  C31   109.32  3.000
 3TF  H32   C32  C31   109.31  3.000
 3TF  C33   C32  C31   113.41  3.000
 3TF  H33A  C33  H33   106.19  3.000
 3TF  H33A  C33  C34   109.49  3.000
 3TF  H33   C33  C34   109.34  3.000
 3TF  H33A  C33  C32   109.33  3.000
 3TF  H33   C33  C32   109.34  3.000
 3TF  C34   C33  C32   112.93  3.000
 3TF  H34A  C34  H34   106.26  3.000
 3TF  H34A  C34  C35   108.88  3.000
 3TF  H34   C34  C35   109.27  3.000
 3TF  H34A  C34  C33   109.61  3.000
 3TF  H34   C34  C33   109.48  3.000
 3TF  C35   C34  C33   113.11  3.000
 3TF  H35A  C35  H35   106.32  3.000
 3TF  H35A  C35  C36   109.06  3.000
 3TF  H35   C35  C36   111.20  3.000
 3TF  H35A  C35  C34   108.69  3.000
 3TF  H35   C35  C34   109.46  3.000
 3TF  C36   C35  C34   111.93  3.000
 3TF  H36   C36  C37   117.67  3.000
 3TF  H36   C36  C35   114.99  3.000
 3TF  C37   C36  C35   127.32  3.000
 3TF  H37   C37  C38   115.15  3.000
 3TF  H37   C37  C36   117.62  3.000
 3TF  C38   C37  C36   127.20  3.000
 3TF  H38A  C38  H38   106.18  3.000
 3TF  H38A  C38  C39   109.42  3.000
 3TF  H38   C38  C39   108.78  3.000
 3TF  H38A  C38  C37   111.11  3.000
 3TF  H38   C38  C37   109.10  3.000
 3TF  C39   C38  C37   112.05  3.000
 3TF  H39A  C39  H39   106.11  3.000
 3TF  H39A  C39  C40   109.53  3.000
 3TF  H39   C39  C40   109.53  3.000
 3TF  H39A  C39  C38   109.40  3.000
 3TF  H39   C39  C38   108.92  3.000
 3TF  C40   C39  C38   113.12  3.000
 3TF  H40A  C40  H40   106.01  3.000
 3TF  H40A  C40  C41   109.39  3.000
 3TF  H40   C40  C41   109.43  3.000
 3TF  H40A  C40  C39   109.22  3.000
 3TF  H40   C40  C39   109.52  3.000
 3TF  C41   C40  C39   113.04  3.000
 3TF  H41A  C41  H41   105.93  3.000
 3TF  H41A  C41  C42   109.31  3.000
 3TF  H41   C41  C42   109.25  3.000
 3TF  H41A  C41  C40   109.33  3.000
 3TF  H41   C41  C40   109.27  3.000
 3TF  C42   C41  C40   113.48  3.000
 3TF  H42A  C42  H42   105.97  3.000
 3TF  H42A  C42  C43   109.53  3.000
 3TF  H42   C42  C43   109.57  3.000
 3TF  H42A  C42  C41   109.24  3.000
 3TF  H42   C42  C41   109.41  3.000
 3TF  C43   C42  C41   112.88  3.000
 3TF  H43B  C43  H43A  107.47  3.000
 3TF  H43B  C43  H43   107.63  3.000
 3TF  H43A  C43  H43   107.62  3.000
 3TF  H43B  C43  C42   111.21  3.000
 3TF  H43A  C43  C42   111.10  3.000
 3TF  H43   C43  C42   111.61  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
 3TF  Var_01  C8   C7   O1   C1   -154.03  30.0  1
 3TF  Var_02  C38  C37  C36  C35     2.38   0.0  2
 3TF  Var_03  C12  C11  C10  O7    170.45  30.0  1
 3TF  Var_04  O9   C26  O8   C8      0.29  30.0  2
 3TF  Var_05  C28  C27  C26  O8   -179.03  30.0  2
 3TF  Var_06  C11  C10  O7   C9    168.66  30.0  3
 3TF  Var_07  C13  C12  C11  C10   173.17  30.0  2
 3TF  Var_08  C14  C13  C12  C11  -178.82  30.0  1
 3TF  Var_09  C15  C14  C13  C12   177.40  30.0  2
 3TF  Var_10  C16  C15  C14  C13  -179.93  30.0  3
 3TF  Var_11  C17  C16  C15  C14   178.81  30.0  2
 3TF  Var_12  C18  C17  C16  C15  -179.96  30.0  3
 3TF  Var_13  C19  C18  C17  C16   179.43  30.0  3
 3TF  Var_14  C20  C19  C18  C17  -179.85  30.0  1
 3TF  Var_15  C21  C20  C19  C18   179.68  30.0  3
 3TF  Var_16  C22  C21  C20  C19  -179.65  30.0  3
 3TF  Var_17  C23  C22  C21  C20   179.89  30.0  3
 3TF  Var_18  C24  C23  C22  C21  -179.44  30.0  3
 3TF  Var_19  C25  C24  C23  C22  -179.65  30.0  3
 3TF  Var_20  C29  C28  C27  C26  -175.66  30.0  2
 3TF  Var_21  C30  C29  C28  C27  -179.28  30.0  1
 3TF  Var_22  C31  C30  C29  C28  -179.18  30.0  2
 3TF  Var_23  C32  C31  C30  C29  -179.48  30.0  1
 3TF  Var_24  C33  C32  C31  C30  -179.69  30.0  2
 3TF  Var_25  C34  C33  C32  C31  -179.25  30.0  1
 3TF  Var_26  C35  C34  C33  C32  -179.93  30.0  2
 3TF  Var_27  C36  C35  C34  C33   177.47  30.0  1
 3TF  Var_28  C37  C36  C35  C34   110.63  30.0  2
 3TF  Var_29  C39  C38  C37  C36   109.31  30.0  3
 3TF  Var_30  C40  C39  C38  C37   179.00  30.0  1
 3TF  Var_31  C41  C40  C39  C38   179.95  30.0  3
 3TF  Var_32  C42  C41  C40  C39  -178.26  30.0  1
 3TF  Var_33  C43  C42  C41  C40  -179.92  30.0  3
 3TF  Var_34  H9   C9   O7   C10   -32.17  30.0  3
 3TF  Var_35  H25  C25  C24  C23   -58.73  30.0  3
 3TF  Var_36  H43  C43  C42  C41  -179.27  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
 3TF  chir_01  C1  O1  O5  C2  negativ
 3TF  chir_02  C2  O2  C1  C3  negativ
 3TF  chir_03  C3  O3  C2  C4  positiv
 3TF  chir_04  C4  O4  C5  C3  positiv
 3TF  chir_05  C5  O5  C4  C6  negativ
 3TF  chir_06  C8  O8  C7  C9  negativ

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
 3TF  plan-1  O8   0.020
 3TF  plan-1  O9   0.020
 3TF  plan-1  C26  0.020
 3TF  plan-1  C27  0.020
 3TF  plan-2  O7   0.020
 3TF  plan-2  C10  0.020
 3TF  plan-2  O10  0.020
 3TF  plan-2  C11  0.020
 3TF  plan-3  C35  0.020
 3TF  plan-3  C36  0.020
 3TF  plan-3  C37  0.020
 3TF  plan-3  C38  0.020
 3TF  plan-3  H36  0.020
 3TF  plan-3  H37  0.020

