# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Nov 30 08:35:36 2022
#   Inital geometry file: a 264 line input string
#   Ligand name: 2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO[P](O)(=O)C(F)(F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
#
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
 ZQ7  ZQ7  "2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol"  ligand  127  50  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZQ7
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
 ZQ7  C1   C  CT    0   0.507  -3.1752  -33.5925  40.1165
 ZQ7  C10  C  CH2   0  -0.401  -8.2882  -26.5079  32.5717
 ZQ7  C11  C  CH2   0  -0.414  -4.2982  -18.9215  29.8637
 ZQ7  C12  C  CH2   0  -0.392  -8.0442  -28.4301  34.1376
 ZQ7  C13  C  CH2   0  -0.441  -5.4656  -18.8487  28.8678
 ZQ7  C14  C  CH2   0  -0.421  -5.2570  -19.7141  27.6249
 ZQ7  C15  C  CH1   0  -0.235  -5.4664  -21.2126  27.8737
 ZQ7  C17  C  CH2   0  -0.397  -8.2288  -30.1731  35.9357
 ZQ7  C18  C  CH1   0  -0.229  -7.5694  -31.1617  36.8967
 ZQ7  C19  C  CH3   0  -0.669  -8.3980  -22.1047  31.7970
 ZQ7  C2   C  CH1   0  -0.234  -7.1283  -22.7555  32.3376
 ZQ7  C20  C  CH2   0  -0.406  -4.8074  -22.0353  26.7650
 ZQ7  C21  C  CH3   0  -0.658  -3.5371  -18.6440  32.2404
 ZQ7  C22  C  CH3   0  -0.672  -5.9941  -27.5078  32.9688
 ZQ7  C23  C  CH2   0  -0.423  -6.8098  -30.4542  38.0213
 ZQ7  C24  C  CH2   0  -0.429  -4.9481  -23.5507  26.8892
 ZQ7  C25  C  CH3   0  -0.671  -6.9503  -21.5382  28.0180
 ZQ7  C26  C  CH1   0  -0.011  -0.4085  -35.9646  41.4720
 ZQ7  C27  C  CH1   0   0.054  -0.4974  -36.9464  40.3135
 ZQ7  C28  C  CH1   0  -0.031  -1.6793  -35.1122  41.5855
 ZQ7  C29  C  CH1   0  -0.023  -0.8714  -36.1837  39.0316
 ZQ7  C3   C  CH1   0  -0.230  -4.7163  -18.9897  31.3355
 ZQ7  C30  C  CH3   0  -0.662  -8.6266  -32.1217  37.4384
 ZQ7  C31  C  CH1   0  -0.082  -1.9253  -34.4586  40.2319
 ZQ7  C32  C  CH2   0  -0.465  -6.1908  -31.4175  39.0315
 ZQ7  C33  C  CH2   0  -0.428  -4.4704  -24.1259  28.2186
 ZQ7  C34  C  CH2   0  -0.420  -4.4608  -25.6512  28.2177
 ZQ7  C35  C  CH2   0  -0.169  -5.1741  -30.7172  39.9060
 ZQ7  C36  C  CH2   0  -0.176  -1.1840  -37.1073  37.8619
 ZQ7  C37  C  CH2   0  -0.449  -4.3127  -26.2772  29.6015
 ZQ7  C38  C  CH2   0  -0.431  -3.0680  -25.8608  30.3816
 ZQ7  C39  C  CH3   0  -0.663  -1.7607  -26.2320  29.6952
 ZQ7  C4   C  CH2   0  -0.405  -6.4373  -21.8705  33.3804
 ZQ7  C5   C  CH2   0  -0.403  -7.4167  -24.1307  32.9496
 ZQ7  C6   C  CH1   0  -0.234  -7.3532  -27.1855  33.5792
 ZQ7  C7   C  CH2   0  -0.421  -5.2768  -20.3768  31.6643
 ZQ7  C8   C  CH2   0  -0.435  -6.0995  -20.4467  32.9441
 ZQ7  F1   F  F     0  -0.343  -3.1922  -33.0522  38.8610
 ZQ7  F2   F  F     0  -0.331  -4.3041  -34.3374  40.2153
 ZQ7  O1   O  O2    0  -0.503  -2.0452  -35.4241  39.2233
 ZQ7  O2   O  OH1   0  -0.661  -0.2026  -36.6958  42.6582
 ZQ7  O3   O  OH1   0  -0.679   0.7472  -37.5852  40.1907
 ZQ7  O4   O  OH1   0  -0.659  -2.7882  -35.8869  41.9507
 ZQ7  O5   O  O2    0  -0.581  -4.7847  -31.5675  41.0021
 ZQ7  O6   O  OH1   0  -0.670  -0.0373  -37.8849  37.5790
 ZQ7  O7   O  O     0  -0.663  -3.2612  -32.5731  42.7434
 ZQ7  O8   O  OH1   0  -0.741  -2.2386  -31.2068  40.7380
 ZQ7  P1   P  P     0   1.331  -3.3587  -32.1828  41.3229
 ZQ7  H1   H  HCH2  0   0.210  -9.2411  -26.3042  33.0727
 ZQ7  H2   H  HCH2  0   0.208  -8.5153  -27.2241  31.7738
 ZQ7  H3   H  HCH2  0   0.211  -3.6710  -19.7966  29.6535
 ZQ7  H4   H  HCH2  0   0.221  -3.6452  -18.0571  29.7100
 ZQ7  H5   H  HCH2  0   0.210  -9.0293  -28.1323  34.5149
 ZQ7  H6   H  HCH2  0   0.204  -8.2397  -29.1313  33.3172
 ZQ7  H7   H  HCH2  0   0.226  -5.6137  -17.8088  28.5669
 ZQ7  H8   H  HCH2  0   0.217  -6.4006  -19.1391  29.3564
 ZQ7  H9   H  HCH2  0   0.214  -4.2428  -19.5433  27.2466
 ZQ7  H10  H  HCH2  0   0.211  -5.9329  -19.3938  26.8244
 ZQ7  H11  H  HCH1  0   0.218  -4.9707  -21.4689  28.8182
 ZQ7  H12  H  HCH2  0   0.211  -6.4295  -29.6846  34.8562
 ZQ7  H13  H  HCH2  0   0.211  -6.9303  -28.4400  35.9816
 ZQ7  H14  H  HCH2  0   0.205  -9.0160  -29.6282  36.4710
 ZQ7  H15  H  HCH2  0   0.213  -8.7436  -30.7506  35.1596
 ZQ7  H16  H  HCH1  0   0.208  -6.8378  -31.7503  36.3275
 ZQ7  H17  H  HCH3  0   0.230  -8.1889  -21.1629  31.2879
 ZQ7  H18  H  HCH3  0   0.227  -8.9073  -22.7467  31.0778
 ZQ7  H19  H  HCH3  0   0.211  -9.0999  -21.8946  32.6084
 ZQ7  H20  H  HCH1  0   0.212  -6.4330  -22.9043  31.5006
 ZQ7  H21  H  HCH2  0   0.210  -3.7419  -21.7819  26.7390
 ZQ7  H22  H  HCH2  0   0.209  -5.2166  -21.7194  25.7983
 ZQ7  H23  H  HCH3  0   0.225  -3.7936  -18.7132  33.2985
 ZQ7  H24  H  HCH3  0   0.210  -2.7021  -19.3252  32.0586
 ZQ7  H25  H  HCH3  0   0.222  -3.1805  -17.6292  32.0559
 ZQ7  H26  H  HCH3  0   0.230  -5.3305  -27.9862  33.6900
 ZQ7  H27  H  HCH3  0   0.208  -6.0968  -28.1819  32.1139
 ZQ7  H28  H  HCH3  0   0.233  -5.4876  -26.6071  32.6183
 ZQ7  H29  H  HCH2  0   0.230  -6.0204  -29.8357  37.5827
 ZQ7  H30  H  HCH2  0   0.215  -7.4865  -29.7643  38.5387
 ZQ7  H31  H  HCH2  0   0.210  -5.9888  -23.8495  26.7280
 ZQ7  H32  H  HCH2  0   0.217  -4.3805  -24.0166  26.0768
 ZQ7  H33  H  HCH3  0   0.230  -7.4247  -20.9246  28.7857
 ZQ7  H34  H  HCH3  0   0.213  -7.4803  -21.3592  27.0788
 ZQ7  H35  H  HCH3  0   0.227  -7.1177  -22.5793  28.2981
 ZQ7  H36  H  HCH1  0   0.223   0.4334  -35.2844  41.2735
 ZQ7  H37  H  HCH1  0   0.201  -1.3025  -37.6695  40.5199
 ZQ7  H38  H  HCH1  0   0.240  -1.4810  -34.3209  42.3212
 ZQ7  H39  H  HCH1  0   0.226  -0.0314  -35.5214  38.7643
 ZQ7  H40  H  HCH1  0   0.205  -5.5068  -18.2457  31.5025
 ZQ7  H41  H  HCH3  0   0.230  -8.1914  -32.9315  38.0243
 ZQ7  H42  H  HCH3  0   0.212  -9.3400  -31.5963  38.0789
 ZQ7  H43  H  HCH3  0   0.226  -9.1904  -32.5783  36.6231
 ZQ7  H44  H  HCH1  0   0.268  -1.0677  -33.7927  40.0393
 ZQ7  H45  H  HCH2  0   0.237  -6.9692  -31.8480  39.6653
 ZQ7  H46  H  HCH2  0   0.229  -5.7152  -32.2471  38.5021
 ZQ7  H47  H  HCH2  0   0.211  -3.4688  -23.7426  28.4414
 ZQ7  H48  H  HCH2  0   0.213  -5.1165  -23.7736  29.0309
 ZQ7  H49  H  HCH2  0   0.215  -5.3987  -26.0093  27.7801
 ZQ7  H50  H  HCH2  0   0.212  -3.6702  -26.0089  27.5505
 ZQ7  H51  H  HCH2  0   0.237  -4.3044  -30.4036  39.3255
 ZQ7  H52  H  HCH2  0   0.243  -5.6057  -29.8229  40.3586
 ZQ7  H53  H  HCH2  0   0.217  -2.0396  -37.7389  38.1299
 ZQ7  H54  H  HCH2  0   0.225  -1.4770  -36.5025  36.9956
 ZQ7  H55  H  HCH2  0   0.233  -5.1970  -26.0235  30.1945
 ZQ7  H56  H  HCH2  0   0.212  -4.3215  -27.3676  29.5026
 ZQ7  H57  H  HCH2  0   0.221  -3.1043  -26.3341  31.3668
 ZQ7  H58  H  HCH2  0   0.214  -3.0904  -24.7838  30.5712
 ZQ7  H59  H  HCH3  0   0.225  -0.9009  -25.9728  30.3142
 ZQ7  H60  H  HCH3  0   0.214  -1.7117  -27.3045  29.4956
 ZQ7  H61  H  HCH3  0   0.219  -1.6415  -25.7156  28.7415
 ZQ7  H62  H  HCH2  0   0.209  -7.0702  -21.8277  34.2745
 ZQ7  H63  H  HCH2  0   0.211  -5.5122  -22.3687  33.6901
 ZQ7  H64  H  HCH2  0   0.202  -8.2168  -24.0230  33.6928
 ZQ7  H65  H  HCH2  0   0.217  -6.5319  -24.4584  33.5055
 ZQ7  H66  H  HCH1  0   0.209  -7.1917  -26.4963  34.4177
 ZQ7  H67  H  HCH2  0   0.232  -5.8936  -20.7252  30.8304
 ZQ7  H68  H  HCH2  0   0.202  -4.4372  -21.0819  31.7227
 ZQ7  H69  H  HCH2  0   0.222  -5.5585  -19.9640  33.7635
 ZQ7  H70  H  HCH2  0   0.210  -7.0160  -19.8625  32.8135
 ZQ7  H71  H  HCH2  0   0.227  -6.9368  -25.4028  31.2871
 ZQ7  H72  H  HCH2  0   0.222  -8.5850  -24.8406  31.2813
 ZQ7  H73  H  HOH1  0   0.456   0.0873  -36.0872  43.3465
 ZQ7  H74  H  HOH1  0   0.447   0.7417  -38.0562  39.3455
 ZQ7  H75  H  HOH1  0   0.448  -2.5205  -36.4328  42.6990
 ZQ7  H76  H  HOH1  0   0.470  -0.2932  -38.6207  37.0147
 ZQ7  H77  H  HOH1  0   0.504  -1.9869  -30.4729  41.3191
 ZQ7  C16  C  CH2   0  -0.431  -7.3073  -29.1653  35.2537
 ZQ7  C9   C  CH2   0  -0.458  -7.7938  -25.2090  31.9401

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
 ZQ7  C24  C20  single  1.527  0.020  1.527
 ZQ7  C24  C33  single  1.525  0.020  1.525
 ZQ7  C39  C38  single  1.523  0.020  1.523
 ZQ7  C34  C33  single  1.525  0.020  1.525
 ZQ7  C34  C37  single  1.526  0.020  1.526
 ZQ7  C20  C15  single  1.530  0.020  1.530
 ZQ7  C25  C15  single  1.526  0.020  1.526
 ZQ7  C37  C38  single  1.527  0.020  1.527
 ZQ7  C15  C14  single  1.533  0.020  1.533
 ZQ7  C14  C13  single  1.529  0.020  1.529
 ZQ7  C13  C11  single  1.536  0.020  1.536
 ZQ7  C11  C3   single  1.532  0.020  1.532
 ZQ7  C22  C6   single  1.524  0.020  1.524
 ZQ7  C3   C7   single  1.532  0.020  1.532
 ZQ7  C3   C21  single  1.526  0.020  1.526
 ZQ7  C7   C8   single  1.523  0.020  1.523
 ZQ7  C19  C2   single  1.526  0.020  1.526
 ZQ7  C9   C10  single  1.527  0.020  1.527
 ZQ7  C9   C5   single  1.524  0.020  1.524
 ZQ7  C2   C5   single  1.533  0.020  1.533
 ZQ7  C2   C4   single  1.532  0.020  1.532
 ZQ7  C6   C10  single  1.532  0.020  1.532
 ZQ7  C6   C12  single  1.529  0.020  1.529
 ZQ7  C8   C4   single  1.527  0.020  1.527
 ZQ7  C12  C16  single  1.526  0.020  1.526
 ZQ7  C16  C17  single  1.526  0.020  1.526
 ZQ7  C17  C18  single  1.528  0.020  1.528
 ZQ7  C18  C30  single  1.527  0.020  1.527
 ZQ7  C18  C23  single  1.530  0.020  1.530
 ZQ7  C32  C23  single  1.527  0.020  1.527
 ZQ7  C32  C35  single  1.513  0.020  1.513
 ZQ7  C35  O5   single  1.441  0.020  1.441
 ZQ7  O5   P1   single  1.586  0.020  1.586
 ZQ7  F2   C1   single  1.356  0.020  1.356
 ZQ7  O4   C28  single  1.401  0.020  1.401
 ZQ7  C1   P1   single  1.865  0.020  1.865
 ZQ7  C1   F1   single  1.367  0.020  1.367
 ZQ7  C1   C31  single  1.525  0.020  1.525
 ZQ7  P1   O7   double  1.476  0.020  1.476
 ZQ7  P1   O8   single  1.597  0.020  1.597
 ZQ7  O2   C26  single  1.409  0.020  1.409
 ZQ7  C27  O3   single  1.404  0.020  1.404
 ZQ7  C27  C26  single  1.521  0.020  1.521
 ZQ7  C27  C29  single  1.538  0.020  1.538
 ZQ7  C28  C31  single  1.523  0.020  1.523
 ZQ7  C28  C26  single  1.534  0.020  1.534
 ZQ7  C36  C29  single  1.523  0.020  1.523
 ZQ7  C36  O6   single  1.414  0.020  1.414
 ZQ7  O1   C31  single  1.401  0.020  1.401
 ZQ7  O1   C29  single  1.411  0.020  1.411
 ZQ7  C10  H1   single  0.970  0.020  1.090
 ZQ7  C10  H2   single  0.970  0.020  1.090
 ZQ7  C11  H3   single  0.970  0.020  1.090
 ZQ7  C11  H4   single  0.970  0.020  1.090
 ZQ7  C12  H5   single  0.970  0.020  1.090
 ZQ7  C12  H6   single  0.970  0.020  1.090
 ZQ7  C13  H7   single  0.970  0.020  1.090
 ZQ7  C13  H8   single  0.970  0.020  1.090
 ZQ7  C14  H9   single  0.970  0.020  1.090
 ZQ7  C14  H10  single  0.970  0.020  1.090
 ZQ7  C15  H11  single  0.970  0.020  1.090
 ZQ7  C16  H12  single  0.970  0.020  1.090
 ZQ7  C16  H13  single  0.970  0.020  1.090
 ZQ7  C17  H14  single  0.970  0.020  1.090
 ZQ7  C17  H15  single  0.970  0.020  1.090
 ZQ7  C18  H16  single  0.970  0.020  1.090
 ZQ7  C19  H17  single  0.970  0.020  1.090
 ZQ7  C19  H18  single  0.970  0.020  1.090
 ZQ7  C19  H19  single  0.970  0.020  1.090
 ZQ7  C2   H20  single  0.970  0.020  1.090
 ZQ7  C20  H21  single  0.970  0.020  1.090
 ZQ7  C20  H22  single  0.970  0.020  1.090
 ZQ7  C21  H23  single  0.970  0.020  1.090
 ZQ7  C21  H24  single  0.970  0.020  1.090
 ZQ7  C21  H25  single  0.970  0.020  1.090
 ZQ7  C22  H26  single  0.970  0.020  1.090
 ZQ7  C22  H27  single  0.970  0.020  1.090
 ZQ7  C22  H28  single  0.970  0.020  1.090
 ZQ7  C23  H29  single  0.970  0.020  1.090
 ZQ7  C23  H30  single  0.970  0.020  1.090
 ZQ7  C24  H31  single  0.970  0.020  1.090
 ZQ7  C24  H32  single  0.970  0.020  1.090
 ZQ7  C25  H33  single  0.970  0.020  1.090
 ZQ7  C25  H34  single  0.970  0.020  1.090
 ZQ7  C25  H35  single  0.970  0.020  1.090
 ZQ7  C26  H36  single  0.970  0.020  1.090
 ZQ7  C27  H37  single  0.970  0.020  1.090
 ZQ7  C28  H38  single  0.970  0.020  1.090
 ZQ7  C29  H39  single  0.970  0.020  1.090
 ZQ7  C3   H40  single  0.970  0.020  1.090
 ZQ7  C30  H41  single  0.970  0.020  1.090
 ZQ7  C30  H42  single  0.970  0.020  1.090
 ZQ7  C30  H43  single  0.970  0.020  1.090
 ZQ7  C31  H44  single  0.970  0.020  1.090
 ZQ7  C32  H45  single  0.970  0.020  1.090
 ZQ7  C32  H46  single  0.970  0.020  1.090
 ZQ7  C33  H47  single  0.970  0.020  1.090
 ZQ7  C33  H48  single  0.970  0.020  1.090
 ZQ7  C34  H49  single  0.970  0.020  1.090
 ZQ7  C34  H50  single  0.970  0.020  1.090
 ZQ7  C35  H51  single  0.970  0.020  1.090
 ZQ7  C35  H52  single  0.970  0.020  1.090
 ZQ7  C36  H53  single  0.970  0.020  1.090
 ZQ7  C36  H54  single  0.970  0.020  1.090
 ZQ7  C37  H55  single  0.970  0.020  1.090
 ZQ7  C37  H56  single  0.970  0.020  1.090
 ZQ7  C38  H57  single  0.970  0.020  1.090
 ZQ7  C38  H58  single  0.970  0.020  1.090
 ZQ7  C39  H59  single  0.970  0.020  1.090
 ZQ7  C39  H60  single  0.970  0.020  1.090
 ZQ7  C39  H61  single  0.970  0.020  1.090
 ZQ7  C4   H62  single  0.970  0.020  1.090
 ZQ7  C4   H63  single  0.970  0.020  1.090
 ZQ7  C5   H64  single  0.970  0.020  1.090
 ZQ7  C5   H65  single  0.970  0.020  1.090
 ZQ7  C6   H66  single  0.970  0.020  1.090
 ZQ7  C7   H67  single  0.970  0.020  1.090
 ZQ7  C7   H68  single  0.970  0.020  1.090
 ZQ7  C8   H69  single  0.970  0.020  1.090
 ZQ7  C8   H70  single  0.970  0.020  1.090
 ZQ7  C9   H71  single  0.970  0.020  1.090
 ZQ7  C9   H72  single  0.970  0.020  1.090
 ZQ7  O2   H73  single  0.850  0.020  0.980
 ZQ7  O3   H74  single  0.850  0.020  0.980
 ZQ7  O4   H75  single  0.850  0.020  0.980
 ZQ7  O6   H76  single  0.850  0.020  0.980
 ZQ7  O8   H77  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
 ZQ7  P1   C1   F2   106.63  3.000
 ZQ7  P1   C1   F1   107.11  3.000
 ZQ7  F2   C1   F1   105.88  3.000
 ZQ7  F1   C1   C31  107.71  3.000
 ZQ7  P1   C1   C31  117.46  3.000
 ZQ7  F2   C1   C31  111.40  3.000
 ZQ7  H2   C10  H1   105.91  3.000
 ZQ7  H2   C10  C9   108.78  3.000
 ZQ7  H1   C10  C9   108.22  3.000
 ZQ7  H2   C10  C6   108.43  3.000
 ZQ7  H1   C10  C6   108.19  3.000
 ZQ7  C9   C10  C6   116.78  3.000
 ZQ7  H4   C11  H3   105.19  3.000
 ZQ7  H4   C11  C3   109.46  3.000
 ZQ7  H3   C11  C3   107.73  3.000
 ZQ7  H4   C11  C13  108.97  3.000
 ZQ7  H3   C11  C13  110.37  3.000
 ZQ7  C3   C11  C13  114.69  3.000
 ZQ7  H6   C12  H5   105.72  3.000
 ZQ7  H6   C12  C6   109.13  3.000
 ZQ7  H5   C12  C6   108.10  3.000
 ZQ7  H6   C12  C16  108.97  3.000
 ZQ7  H5   C12  C16  108.25  3.000
 ZQ7  C6   C12  C16  116.17  3.000
 ZQ7  H8   C13  H7   105.06  3.000
 ZQ7  H8   C13  C14  109.23  3.000
 ZQ7  H7   C13  C14  109.47  3.000
 ZQ7  H8   C13  C11  110.32  3.000
 ZQ7  H7   C13  C11  109.06  3.000
 ZQ7  C14  C13  C11  113.36  3.000
 ZQ7  H10  C14  H9   105.86  3.000
 ZQ7  H10  C14  C15  108.66  3.000
 ZQ7  H9   C14  C15  109.56  3.000
 ZQ7  H10  C14  C13  110.14  3.000
 ZQ7  H9   C14  C13  108.58  3.000
 ZQ7  C15  C14  C13  113.74  3.000
 ZQ7  H11  C15  C25  107.95  3.000
 ZQ7  H11  C15  C20  107.68  3.000
 ZQ7  C25  C15  C20  111.88  3.000
 ZQ7  H11  C15  C14  107.84  3.000
 ZQ7  C25  C15  C14  110.89  3.000
 ZQ7  C20  C15  C14  110.43  3.000
 ZQ7  H15  C17  H14  105.68  3.000
 ZQ7  H15  C17  C18  107.88  3.000
 ZQ7  H14  C17  C18  108.91  3.000
 ZQ7  H15  C17  C16  108.37  3.000
 ZQ7  H14  C17  C16  108.87  3.000
 ZQ7  C18  C17  C16  116.59  3.000
 ZQ7  H16  C18  C30  107.95  3.000
 ZQ7  H16  C18  C23  107.34  3.000
 ZQ7  C30  C18  C23  111.93  3.000
 ZQ7  H16  C18  C17  107.95  3.000
 ZQ7  C23  C18  C17  112.16  3.000
 ZQ7  C30  C18  C17  109.33  3.000
 ZQ7  H19  C19  H18  107.63  3.000
 ZQ7  H19  C19  H17  107.66  3.000
 ZQ7  H18  C19  H17  106.86  3.000
 ZQ7  H19  C19  C2   110.69  3.000
 ZQ7  H18  C19  C2   111.80  3.000
 ZQ7  H17  C19  C2   111.97  3.000
 ZQ7  H20  C2   C5   107.57  3.000
 ZQ7  H20  C2   C4   108.14  3.000
 ZQ7  C5   C2   C4   109.36  3.000
 ZQ7  H20  C2   C19  108.33  3.000
 ZQ7  C4   C2   C19  111.72  3.000
 ZQ7  C5   C2   C19  111.57  3.000
 ZQ7  H22  C20  H21  105.99  3.000
 ZQ7  H22  C20  C24  108.86  3.000
 ZQ7  H21  C20  C24  108.73  3.000
 ZQ7  H22  C20  C15  108.87  3.000
 ZQ7  H21  C20  C15  108.16  3.000
 ZQ7  C24  C20  C15  115.79  3.000
 ZQ7  H25  C21  H24  107.57  3.000
 ZQ7  H25  C21  H23  107.45  3.000
 ZQ7  H24  C21  H23  107.55  3.000
 ZQ7  H25  C21  C3   111.28  3.000
 ZQ7  H24  C21  C3   110.52  3.000
 ZQ7  H23  C21  C3   112.28  3.000
 ZQ7  H28  C22  H27  107.54  3.000
 ZQ7  H28  C22  H26  106.98  3.000
 ZQ7  H27  C22  H26  107.68  3.000
 ZQ7  H28  C22  C6   111.59  3.000
 ZQ7  H27  C22  C6   111.08  3.000
 ZQ7  H26  C22  C6   111.74  3.000
 ZQ7  H30  C23  H29  106.18  3.000
 ZQ7  H30  C23  C32  109.57  3.000
 ZQ7  H29  C23  C32  109.22  3.000
 ZQ7  H30  C23  C18  109.36  3.000
 ZQ7  H29  C23  C18  108.95  3.000
 ZQ7  C32  C23  C18  113.31  3.000
 ZQ7  H32  C24  H31  105.51  3.000
 ZQ7  H32  C24  C33  108.90  3.000
 ZQ7  H31  C24  C33  108.86  3.000
 ZQ7  H32  C24  C20  108.30  3.000
 ZQ7  H31  C24  C20  110.27  3.000
 ZQ7  C33  C24  C20  114.60  3.000
 ZQ7  H35  C25  H34  107.61  3.000
 ZQ7  H35  C25  H33  106.81  3.000
 ZQ7  H34  C25  H33  107.55  3.000
 ZQ7  H35  C25  C15  112.15  3.000
 ZQ7  H34  C25  C15  110.81  3.000
 ZQ7  H33  C25  C15  111.67  3.000
 ZQ7  H36  C26  O2   111.15  3.000
 ZQ7  H36  C26  C28  107.67  3.000
 ZQ7  O2   C26  C28  110.31  3.000
 ZQ7  H36  C26  C27  107.83  3.000
 ZQ7  C28  C26  C27  111.50  3.000
 ZQ7  O2   C26  C27  108.36  3.000
 ZQ7  H37  C27  O3   111.44  3.000
 ZQ7  H37  C27  C29  107.69  3.000
 ZQ7  O3   C27  C29  111.61  3.000
 ZQ7  H37  C27  C26  108.88  3.000
 ZQ7  C29  C27  C26  109.21  3.000
 ZQ7  O3   C27  C26  107.97  3.000
 ZQ7  H38  C28  O4   111.51  3.000
 ZQ7  H38  C28  C31  108.37  3.000
 ZQ7  O4   C28  C31  109.94  3.000
 ZQ7  H38  C28  C26  107.48  3.000
 ZQ7  C31  C28  C26  107.84  3.000
 ZQ7  O4   C28  C26  111.57  3.000
 ZQ7  H39  C29  O1   110.07  3.000
 ZQ7  H39  C29  C36  109.54  3.000
 ZQ7  O1   C29  C36  105.07  3.000
 ZQ7  H39  C29  C27  108.34  3.000
 ZQ7  O1   C29  C27  110.86  3.000
 ZQ7  C36  C29  C27  112.92  3.000
 ZQ7  H40  C3   C7   108.51  3.000
 ZQ7  H40  C3   C21  108.21  3.000
 ZQ7  C7   C3   C21  111.14  3.000
 ZQ7  H40  C3   C11  108.20  3.000
 ZQ7  C21  C3   C11  110.41  3.000
 ZQ7  C7   C3   C11  110.28  3.000
 ZQ7  H43  C30  H42  107.55  3.000
 ZQ7  H43  C30  H41  107.27  3.000
 ZQ7  H42  C30  H41  107.62  3.000
 ZQ7  H43  C30  C18  110.83  3.000
 ZQ7  H42  C30  C18  110.95  3.000
 ZQ7  H41  C30  C18  112.41  3.000
 ZQ7  H44  C31  O1   110.91  3.000
 ZQ7  H44  C31  C28  106.78  3.000
 ZQ7  O1   C31  C28  110.96  3.000
 ZQ7  H44  C31  C1   106.34  3.000
 ZQ7  O1   C31  C1   105.47  3.000
 ZQ7  C28  C31  C1   116.32  3.000
 ZQ7  H46  C32  H45  106.98  3.000
 ZQ7  H46  C32  C35  109.81  3.000
 ZQ7  H45  C32  C35  109.02  3.000
 ZQ7  H46  C32  C23  109.56  3.000
 ZQ7  H45  C32  C23  110.10  3.000
 ZQ7  C35  C32  C23  111.28  3.000
 ZQ7  H48  C33  H47  106.01  3.000
 ZQ7  H48  C33  C34  109.00  3.000
 ZQ7  H47  C33  C34  110.14  3.000
 ZQ7  H48  C33  C24  109.88  3.000
 ZQ7  H47  C33  C24  109.38  3.000
 ZQ7  C34  C33  C24  112.24  3.000
 ZQ7  H50  C34  H49  105.56  3.000
 ZQ7  H50  C34  C37  110.40  3.000
 ZQ7  H49  C34  C37  108.14  3.000
 ZQ7  H50  C34  C33  109.37  3.000
 ZQ7  H49  C34  C33  108.77  3.000
 ZQ7  C37  C34  C33  114.22  3.000
 ZQ7  H52  C35  H51  107.47  3.000
 ZQ7  H52  C35  O5   105.96  3.000
 ZQ7  H51  C35  O5   111.02  3.000
 ZQ7  H52  C35  C32  110.69  3.000
 ZQ7  H51  C35  C32  111.16  3.000
 ZQ7  O5   C35  C32  110.38  3.000
 ZQ7  H54  C36  H53  107.60  3.000
 ZQ7  H54  C36  O6   111.22  3.000
 ZQ7  H53  C36  O6   111.40  3.000
 ZQ7  H54  C36  C29  109.10  3.000
 ZQ7  H53  C36  C29  108.76  3.000
 ZQ7  O6   C36  C29  108.70  3.000
 ZQ7  H56  C37  H55  105.86  3.000
 ZQ7  H56  C37  C38  108.92  3.000
 ZQ7  H55  C37  C38  108.58  3.000
 ZQ7  H56  C37  C34  109.02  3.000
 ZQ7  H55  C37  C34  108.53  3.000
 ZQ7  C38  C37  C34  115.51  3.000
 ZQ7  H58  C38  H57  105.63  3.000
 ZQ7  H58  C38  C39  109.62  3.000
 ZQ7  H57  C38  C39  109.21  3.000
 ZQ7  H58  C38  C37  109.90  3.000
 ZQ7  H57  C38  C37  108.37  3.000
 ZQ7  C39  C38  C37  113.77  3.000
 ZQ7  H61  C39  H60  107.47  3.000
 ZQ7  H61  C39  H59  107.30  3.000
 ZQ7  H60  C39  H59  107.57  3.000
 ZQ7  H61  C39  C38  111.87  3.000
 ZQ7  H60  C39  C38  111.12  3.000
 ZQ7  H59  C39  C38  111.29  3.000
 ZQ7  H63  C4   H62  105.94  3.000
 ZQ7  H63  C4   C8   108.54  3.000
 ZQ7  H62  C4   C8   108.93  3.000
 ZQ7  H63  C4   C2   108.09  3.000
 ZQ7  H62  C4   C2   108.50  3.000
 ZQ7  C8   C4   C2   116.35  3.000
 ZQ7  H65  C5   H64  105.94  3.000
 ZQ7  H65  C5   C9   108.93  3.000
 ZQ7  H64  C5   C9   109.73  3.000
 ZQ7  H65  C5   C2   108.61  3.000
 ZQ7  H64  C5   C2   108.64  3.000
 ZQ7  C9   C5   C2   114.63  3.000
 ZQ7  H66  C6   C22  107.91  3.000
 ZQ7  H66  C6   C12  107.38  3.000
 ZQ7  C22  C6   C12  112.15  3.000
 ZQ7  H66  C6   C10  108.33  3.000
 ZQ7  C12  C6   C10  108.92  3.000
 ZQ7  C22  C6   C10  111.97  3.000
 ZQ7  H68  C7   H67  105.50  3.000
 ZQ7  H68  C7   C8   109.81  3.000
 ZQ7  H67  C7   C8   108.74  3.000
 ZQ7  H68  C7   C3   108.25  3.000
 ZQ7  H67  C7   C3   109.33  3.000
 ZQ7  C8   C7   C3   114.81  3.000
 ZQ7  H70  C8   H69  105.54  3.000
 ZQ7  H70  C8   C7   109.12  3.000
 ZQ7  H69  C8   C7   110.00  3.000
 ZQ7  H70  C8   C4   110.27  3.000
 ZQ7  H69  C8   C4   107.86  3.000
 ZQ7  C7   C8   C4   113.72  3.000
 ZQ7  C31  O1   C29  113.42  3.000
 ZQ7  H73  O2   C26  108.53  3.000
 ZQ7  H74  O3   C27  107.03  3.000
 ZQ7  H75  O4   C28  107.19  3.000
 ZQ7  P1   O5   C35  128.75  3.000
 ZQ7  H76  O6   C36  108.80  3.000
 ZQ7  H77  O8   P1   115.17  3.000
 ZQ7  O8   P1   O7   117.89  3.000
 ZQ7  O8   P1   O5   108.63  3.000
 ZQ7  O7   P1   O5   110.89  3.000
 ZQ7  O8   P1   C1    98.98  3.000
 ZQ7  O7   P1   C1   114.59  3.000
 ZQ7  O5   P1   C1   104.53  3.000
 ZQ7  H13  C16  H12  106.24  3.000
 ZQ7  H13  C16  C17  110.38  3.000
 ZQ7  H12  C16  C17  109.46  3.000
 ZQ7  H13  C16  C12  109.47  3.000
 ZQ7  H12  C16  C12  110.50  3.000
 ZQ7  C17  C16  C12  110.69  3.000
 ZQ7  H72  C9   H71  105.47  3.000
 ZQ7  H72  C9   C5   109.86  3.000
 ZQ7  H71  C9   C5   109.06  3.000
 ZQ7  H72  C9   C10  107.55  3.000
 ZQ7  H71  C9   C10  110.47  3.000
 ZQ7  C5   C9   C10  114.08  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
 ZQ7  Var_01  O5   P1   C1   C31  -176.05  30.0  3
 ZQ7  Var_02  O7   P1   C1   C31   -54.46  30.0  3
 ZQ7  Var_03  O8   P1   C1   C31    71.92  30.0  3
 ZQ7  Var_04  C35  O5   P1   C1    -76.48  30.0  3
 ZQ7  Var_05  C2   C5   C9   C10  -170.95  30.0  3
 ZQ7  Var_06  C15  C14  C13  C11    75.71  30.0  2
 ZQ7  Var_07  C18  C17  C16  C12   169.17  30.0  3
 ZQ7  Var_08  C3   C11  C13  C14  -138.81  30.0  3
 ZQ7  Var_09  C33  C24  C20  C15   -54.53  30.0  1
 ZQ7  Var_10  C6   C12  C16  C17   166.82  30.0  2
 ZQ7  Var_11  C35  C32  C23  C18   165.55  30.0  1
 ZQ7  Var_12  C7   C8   C4   C2    -54.16  30.0  2
 ZQ7  Var_13  C34  C33  C24  C20  -172.41  30.0  3
 ZQ7  Var_14  O5   C35  C32  C23   169.46  30.0  3
 ZQ7  Var_15  C37  C34  C33  C24  -166.32  30.0  1
 ZQ7  Var_16  C4   C8   C7   C3   -169.78  30.0  3
 ZQ7  Var_17  P1   O5   C35  C32   116.27  30.0  3
 ZQ7  Var_18  C38  C37  C34  C33   -57.31  30.0  3
 ZQ7  Var_19  C39  C38  C37  C34   -61.11  30.0  3
 ZQ7  Var_20  O7   P1   O5   C35   159.52  30.0  3
 ZQ7  Var_21  O8   P1   O5   C35    28.45  30.0  3
 ZQ7  Var_22  C6   C10  C9   C5    -55.86  30.0  3
 ZQ7  Var_23  O5   P1   C1   F1     62.71  30.0  3
 ZQ7  Var_24  O7   P1   C1   F1   -175.70  30.0  3
 ZQ7  Var_25  O8   P1   C1   F1    -49.32  30.0  3
 ZQ7  Var_26  O5   P1   C1   F2    -50.29  30.0  3
 ZQ7  Var_27  O7   P1   C1   F2     71.29  30.0  3
 ZQ7  Var_28  O8   P1   C1   F2   -162.33  30.0  3
 ZQ7  Var_29  H64  C5   C9   C10   -48.40  30.0  3
 ZQ7  Var_30  H65  C5   C9   C10    67.15  30.0  3
 ZQ7  Var_31  H9   C14  C13  C11   -46.54  30.0  2
 ZQ7  Var_32  H10  C14  C13  C11  -162.03  30.0  2
 ZQ7  Var_33  H14  C17  C16  C12   -67.19  30.0  3
 ZQ7  Var_34  H15  C17  C16  C12    47.29  30.0  3
 ZQ7  Var_35  H3   C11  C13  C14   -16.92  30.0  3
 ZQ7  Var_36  H4   C11  C13  C14    98.12  30.0  3
 ZQ7  Var_37  H31  C24  C20  C15    68.70  30.0  1
 ZQ7  Var_38  H32  C24  C20  C15  -176.31  30.0  1
 ZQ7  Var_39  H7   C13  C14  C15  -162.28  30.0  3
 ZQ7  Var_40  H8   C13  C14  C15   -47.75  30.0  3
 ZQ7  Var_41  H5   C12  C16  C17    45.05  30.0  2
 ZQ7  Var_42  H6   C12  C16  C17   -69.47  30.0  2
 ZQ7  Var_43  H12  C16  C17  C18    47.12  30.0  1
 ZQ7  Var_44  H13  C16  C17  C18   -69.47  30.0  1
 ZQ7  Var_45  H45  C32  C23  C18   -73.46  30.0  1
 ZQ7  Var_46  H46  C32  C23  C18    43.93  30.0  1
 ZQ7  Var_47  H71  C9   C5   C2     65.02  30.0  2
 ZQ7  Var_48  H72  C9   C5   C2    -50.12  30.0  2
 ZQ7  Var_49  H69  C8   C4   C2   -176.44  30.0  2
 ZQ7  Var_50  H70  C8   C4   C2     68.78  30.0  2
 ZQ7  Var_51  H47  C33  C24  C20   -49.85  30.0  3
 ZQ7  Var_52  H48  C33  C24  C20    66.13  30.0  3
 ZQ7  Var_53  H51  C35  C32  C23   -66.89  30.0  3
 ZQ7  Var_54  H52  C35  C32  C23    52.46  30.0  3
 ZQ7  Var_55  H49  C34  C33  C24   -45.42  30.0  1
 ZQ7  Var_56  H50  C34  C33  C24    69.40  30.0  1
 ZQ7  Var_57  H7   C13  C11  C3     98.96  30.0  2
 ZQ7  Var_58  H8   C13  C11  C3    -15.95  30.0  2
 ZQ7  Var_59  H69  C8   C7   C3    -48.68  30.0  3
 ZQ7  Var_60  H70  C8   C7   C3     66.65  30.0  3
 ZQ7  Var_61  H21  C20  C24  C33    67.44  30.0  3
 ZQ7  Var_62  H22  C20  C24  C33  -177.52  30.0  3
 ZQ7  Var_63  H55  C37  C34  C33    64.85  30.0  3
 ZQ7  Var_64  H56  C37  C34  C33   179.71  30.0  3
 ZQ7  Var_65  H31  C24  C33  C34    63.60  30.0  1
 ZQ7  Var_66  H32  C24  C33  C34   -50.95  30.0  1
 ZQ7  Var_67  H57  C38  C37  C34   177.21  30.0  3
 ZQ7  Var_68  H58  C38  C37  C34    62.24  30.0  3
 ZQ7  Var_69  H29  C23  C32  C35    43.89  30.0  3
 ZQ7  Var_70  H30  C23  C32  C35   -72.02  30.0  3
 ZQ7  Var_71  H47  C33  C34  C37    71.55  30.0  3
 ZQ7  Var_72  H48  C33  C34  C37   -44.36  30.0  3
 ZQ7  Var_73  H59  C39  C38  C37  -176.45  30.0  3
 ZQ7  Var_74  H60  C39  C38  C37   -56.60  30.0  3
 ZQ7  Var_75  H61  C39  C38  C37    63.52  30.0  3
 ZQ7  Var_76  H49  C34  C37  C38  -178.56  30.0  1
 ZQ7  Var_77  H50  C34  C37  C38    66.42  30.0  1
 ZQ7  Var_78  H55  C37  C38  C39   176.76  30.0  1
 ZQ7  Var_79  H56  C37  C38  C39    61.93  30.0  1
 ZQ7  Var_80  H67  C7   C8   C4     67.40  30.0  2
 ZQ7  Var_81  H68  C7   C8   C4    -47.57  30.0  2
 ZQ7  Var_82  H1   C10  C9   C5     66.44  30.0  3
 ZQ7  Var_83  H2   C10  C9   C5   -178.93  30.0  3
 ZQ7  Var_84  H71  C9   C10  C6     67.41  30.0  1
 ZQ7  Var_85  H72  C9   C10  C6   -177.97  30.0  1
 ZQ7  Var_86  H12  C16  C12  C6    -71.75  30.0  3
 ZQ7  Var_87  H13  C16  C12  C6     44.92  30.0  3
 ZQ7  Var_88  H62  C4   C8   C7   -177.12  30.0  3
 ZQ7  Var_89  H63  C4   C8   C7     67.96  30.0  3
 ZQ7  Var_90  H45  C32  C35  O5     47.84  30.0  3
 ZQ7  Var_91  H46  C32  C35  O5    -69.07  30.0  3
 ZQ7  Var_92  H51  C35  O5   P1     -7.45  30.0  1
 ZQ7  Var_93  H52  C35  O5   P1   -123.84  30.0  1

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
 ZQ7  chir_01  C15  C20  C25  C14  positiv
 ZQ7  chir_02  C18  C17  C30  C23  positiv
 ZQ7  chir_03  C2   C19  C5   C4   positiv
 ZQ7  chir_04  C26  O2   C27  C28  negativ
 ZQ7  chir_05  C27  O3   C29  C26  positiv
 ZQ7  chir_06  C28  O4   C26  C31  negativ
 ZQ7  chir_07  C29  O1   C27  C36  negativ
 ZQ7  chir_08  C3   C11  C7   C21  negativ
 ZQ7  chir_09  C31  C1   C28  O1   negativ
 ZQ7  chir_10  C6   C22  C10  C12  negativ
 ZQ7  chir_11  P1   C1   O7   O8   both

