# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 21:13:22 2020
#   Inital geometry file: a 307 line input string
#   Ligand name: 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\C=C(C)\CCC=C(C)C
#
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
 UQ8  UQ8  2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]cyclohexa-2,5-diene-1,4-dione  ligand  127  53  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_UQ8
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
 UQ8  C45   C  CH3   0  -0.705   21.1793   1.3537  -1.8059
 UQ8  C44   C  C     0   0.076   19.6836   1.2323  -1.7484
 UQ8  C46   C  CH3   0  -0.718   19.0683   0.6196  -2.9715
 UQ8  C43   C  C1    0  -0.251   19.0011   1.6529  -0.6800
 UQ8  C42   C  CH2   0  -0.492   17.5246   1.5993  -0.4425
 UQ8  C41   C  CH2   0  -0.484   17.1736   0.6523   0.7157
 UQ8  C39   C  C     0   0.113   15.7030   0.6221   1.0383
 UQ8  C40   C  CH3   0  -0.734   15.1364   1.9045   1.5754
 UQ8  C38   C  C1    0  -0.268   14.9922  -0.4915   0.8403
 UQ8  C37   C  CH2   0  -0.489   13.5289  -0.7086   1.0660
 UQ8  C36   C  CH2   0  -0.483   12.7853  -0.9265  -0.2608
 UQ8  C34   C  C     0   0.116   11.3117  -1.1864  -0.0913
 UQ8  C35   C  CH3   0  -0.733   10.9568  -2.4802   0.5808
 UQ8  C33   C  C1    0  -0.270   10.4199  -0.2900  -0.5224
 UQ8  C32   C  CH2   0  -0.488    8.9276  -0.3447  -0.4260
 UQ8  C31   C  CH2   0  -0.483    8.3862   0.6602   0.6051
 UQ8  C29   C  C     0   0.109    6.8822   0.7432   0.6044
 UQ8  C30   C  CH3   0  -0.728    6.2842   1.4785  -0.5593
 UQ8  C28   C  C1    0  -0.268    6.1713   0.1724   1.5803
 UQ8  C27   C  CH2   0  -0.496    4.6808   0.0976   1.7034
 UQ8  C26   C  CH2   0  -0.479    4.1560  -1.2904   1.2990
 UQ8  C24   C  C     0   0.119    2.6552  -1.4024   1.3466
 UQ8  C25   C  CH3   0  -0.733    2.0381  -1.2603   2.7067
 UQ8  C23   C  C1    0  -0.273    1.9646  -1.6007   0.2207
 UQ8  C22   C  CH2   0  -0.489    0.4811  -1.7018   0.0487
 UQ8  C21   C  CH2   0  -0.480   -0.1062  -0.4083  -0.5400
 UQ8  C19   C  C     0   0.106   -1.5750  -0.5078  -0.8603
 UQ8  C20   C  CH3   0  -0.731   -1.9180  -1.3790  -2.0331
 UQ8  C18   C  C1    0  -0.261   -2.4686   0.1534  -0.1197
 UQ8  C17   C  CH2   0  -0.490   -3.9582   0.1668  -0.2571
 UQ8  C16   C  CH2   0  -0.479   -4.6460  -0.5279   0.9292
 UQ8  C14   C  C     0   0.108   -6.1497  -0.5091   0.8353
 UQ8  C15   C  CH3   0  -0.729   -6.7920   0.8324   1.0331
 UQ8  C13   C  C1    0  -0.266   -6.8164  -1.6383   0.5800
 UQ8  C12   C  CH2   0  -0.491   -8.2903  -1.8210   0.4008
 UQ8  C11   C  CH2   0  -0.484   -8.6476  -2.0926  -1.0707
 UQ8  C9    C  C     0   0.125  -10.1208  -2.3197  -1.2815
 UQ8  C10   C  CH3   0  -0.723  -10.6624  -3.5992  -0.7183
 UQ8  C8    C  C1    0  -0.261  -10.8480  -1.3989  -1.9184
 UQ8  C7    C  CH2   0  -0.602  -12.3296  -1.4024  -2.1743
 UQ8  C6    C  CR6   0  -0.011  -12.9571  -0.2709  -1.4092
 UQ8  C1    C  CR6   0  -0.107  -13.1052   0.9769  -1.8888
 UQ8  C1M   C  CH3   0  -0.721  -12.7069   1.4202  -3.2586
 UQ8  C2    C  CR6   0   0.348  -13.6800   2.0456  -1.0291
 UQ8  O2    O  O     0  -0.365  -13.8364   3.1710  -1.4521
 UQ8  C3    C  CR6   0   0.194  -14.0454   1.7357   0.3755
 UQ8  O3    O  O2    0  -0.467  -14.4900   2.7477   1.1357
 UQ8  C3M   C  CH3   0  -0.415  -15.8875   3.0195   1.0308
 UQ8  C4    C  CR6   0   0.196  -13.9011   0.4929   0.8522
 UQ8  O4    O  O2    0  -0.467  -14.2761   0.1571   2.0954
 UQ8  C4M   C  CH3   0  -0.414  -13.2322   0.1664   3.0689
 UQ8  C5    C  CR6   0   0.364  -13.3504  -0.5852  -0.0087
 UQ8  O5    O  O     0  -0.361  -13.2468  -1.7046   0.4426
 UQ8  H45   H  HCH3  0   0.230   21.4883   1.9938  -2.6368
 UQ8  H45A  H  HCH3  0   0.235   21.5950   1.7694  -0.8883
 UQ8  H45B  H  HCH3  0   0.229   21.6454   0.3799  -1.9780
 UQ8  H46   H  HCH3  0   0.234   19.4611  -0.3872  -3.1343
 UQ8  H46A  H  HCH3  0   0.239   17.9839   0.5490  -2.9260
 UQ8  H46B  H  HCH3  0   0.233   19.3287   1.1979  -3.8619
 UQ8  H43   H  H     0   0.220   19.5744   2.0750   0.1431
 UQ8  H42   H  HCH2  0   0.234   17.1702   2.6068  -0.2038
 UQ8  H42A  H  HCH2  0   0.236   16.9809   1.2854  -1.3358
 UQ8  H41   H  HCH2  0   0.234   17.5207  -0.3526   0.4632
 UQ8  H41A  H  HCH2  0   0.224   17.7335   0.9649   1.6054
 UQ8  H40   H  HCH3  0   0.233   15.7490   2.2774   2.3998
 UQ8  H40A  H  HCH3  0   0.240   15.1305   2.6883   0.8144
 UQ8  H40B  H  HCH3  0   0.242   14.1160   1.8028   1.9395
 UQ8  H38   H  H     0   0.220   15.5189  -1.3552   0.4384
 UQ8  H37   H  HCH2  0   0.233   13.3981  -1.5866   1.7061
 UQ8  H37A  H  HCH2  0   0.234   13.0719   0.1296   1.5951
 UQ8  H36   H  HCH2  0   0.234   12.9347  -0.0477  -0.8930
 UQ8  H36A  H  HCH2  0   0.224   13.2470  -1.7709  -0.7862
 UQ8  H35   H  HCH3  0   0.233   11.4805  -3.3154   0.1097
 UQ8  H35A  H  HCH3  0   0.240   11.2605  -2.4780   1.6301
 UQ8  H35B  H  HCH3  0   0.241    9.8914  -2.6990   0.5564
 UQ8  H33   H  H     0   0.220   10.8082   0.6172  -0.9818
 UQ8  H32   H  HCH2  0   0.231    8.5056  -0.1148  -1.4093
 UQ8  H32A  H  HCH2  0   0.235    8.5715  -1.3423  -0.1635
 UQ8  H31   H  HCH2  0   0.236    8.7493   0.3717   1.5944
 UQ8  H31A  H  HCH2  0   0.226    8.8093   1.6482   0.3905
 UQ8  H30   H  HCH3  0   0.235    6.6494   1.0778  -1.5074
 UQ8  H30A  H  HCH3  0   0.240    5.1977   1.4347  -0.5861
 UQ8  H30B  H  HCH3  0   0.237    6.5753   2.5320  -0.5385
 UQ8  H28   H  H     0   0.220    6.7231  -0.3376   2.3674
 UQ8  H27   H  HCH2  0   0.235    4.3990   0.3066   2.7390
 UQ8  H27A  H  HCH2  0   0.234    4.1863   0.8551   1.0922
 UQ8  H26   H  HCH2  0   0.232    4.5099  -1.5149   0.2898
 UQ8  H26A  H  HCH2  0   0.225    4.6039  -2.0407   1.9610
 UQ8  H25   H  HCH3  0   0.233    2.5023  -1.9507   3.4156
 UQ8  H25A  H  HCH3  0   0.240    2.1986  -0.2560   3.1059
 UQ8  H25B  H  HCH3  0   0.241    0.9657  -1.4436   2.7141
 UQ8  H23   H  H     0   0.219    2.5345  -1.6690  -0.7042
 UQ8  H22   H  HCH2  0   0.231    0.2647  -2.5378  -0.6225
 UQ8  H22A  H  HCH2  0   0.236   -0.0256  -1.9234   0.9904
 UQ8  H21   H  HCH2  0   0.234    0.0675   0.4048   0.1693
 UQ8  H21A  H  HCH2  0   0.225    0.4482  -0.1537  -1.4506
 UQ8  H20   H  HCH3  0   0.236   -1.6110  -2.4135  -1.8625
 UQ8  H20A  H  HCH3  0   0.242   -2.9806  -1.3912  -2.2661
 UQ8  H20B  H  HCH3  0   0.234   -1.3863  -1.0429  -2.9271
 UQ8  H18   H  H     0   0.219   -2.0848   0.7497   0.7063
 UQ8  H17   H  HCH2  0   0.230   -4.2936   1.2071  -0.3117
 UQ8  H17A  H  HCH2  0   0.236   -4.2841  -0.3098  -1.1832
 UQ8  H16   H  HCH2  0   0.234   -4.2924  -1.5604   0.9825
 UQ8  H16A  H  HCH2  0   0.225   -4.3275  -0.0392   1.8570
 UQ8  H15   H  HCH3  0   0.234   -6.5262   1.2442   2.0103
 UQ8  H15A  H  HCH3  0   0.236   -6.4396   1.5525   0.2909
 UQ8  H15B  H  HCH3  0   0.241   -7.8776   0.8051   0.9680
 UQ8  H13   H  H     0   0.221   -6.2263  -2.5442   0.4525
 UQ8  H12   H  HCH2  0   0.234   -8.6213  -2.6638   1.0148
 UQ8  H12A  H  HCH2  0   0.237   -8.8531  -0.9510   0.7441
 UQ8  H11   H  HCH2  0   0.236   -8.3090  -1.2453  -1.6717
 UQ8  H11A  H  HCH2  0   0.228   -8.0855  -2.9679  -1.4147
 UQ8  H10   H  HCH3  0   0.232  -10.0611  -4.4454  -1.0587
 UQ8  H10A  H  HCH3  0   0.240  -10.6162  -3.6006   0.3727
 UQ8  H10B  H  HCH3  0   0.242  -11.6948  -3.7892  -0.9986
 UQ8  H8    H  H     0   0.234  -10.3361  -0.5099  -2.2801
 UQ8  H7    H  HCH2  0   0.273  -12.5217  -1.2816  -3.2414
 UQ8  H7A   H  HCH2  0   0.276  -12.7892  -2.3446  -1.8823
 UQ8  H1M   H  HCH3  0   0.262  -13.5547   1.8468  -3.7956
 UQ8  H1MA  H  HCH3  0   0.262  -11.9435   2.1974  -3.2008
 UQ8  H1MB  H  HCH3  0   0.256  -12.3049   0.6082  -3.8568
 UQ8  H3M   H  HCH3  0   0.234  -16.1744   3.2861   0.0124
 UQ8  H3MA  H  HCH3  0   0.231  -16.4800   2.1626   1.3575
 UQ8  H3MB  H  HCH3  0   0.249  -16.0933   3.8620   1.6865
 UQ8  H4M   H  HCH3  0   0.232  -12.8001   1.1636   3.1719
 UQ8  H4MA  H  HCH3  0   0.249  -13.6828  -0.1230   4.0150
 UQ8  H4MB  H  HCH3  0   0.231  -12.4406  -0.5433   2.8234

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
 UQ8  C45  C44   single  1.502  0.020  1.502
 UQ8  C45  H45   single  0.970  0.020  1.090
 UQ8  C45  H45A  single  0.970  0.020  1.090
 UQ8  C45  H45B  single  0.970  0.020  1.090
 UQ8  C43  C44   double  1.336  0.020  1.336
 UQ8  C44  C46   single  1.500  0.020  1.500
 UQ8  C46  H46   single  0.970  0.020  1.090
 UQ8  C46  H46A  single  0.970  0.020  1.090
 UQ8  C46  H46B  single  0.970  0.020  1.090
 UQ8  C42  C43   single  1.497  0.020  1.497
 UQ8  C43  H43   single  0.930  0.020  1.080
 UQ8  C41  C42   single  1.537  0.020  1.537
 UQ8  C42  H42   single  0.970  0.020  1.090
 UQ8  C42  H42A  single  0.970  0.020  1.090
 UQ8  C39  C41   single  1.506  0.020  1.506
 UQ8  C41  H41   single  0.970  0.020  1.090
 UQ8  C41  H41A  single  0.970  0.020  1.090
 UQ8  C40  C39   single  1.501  0.020  1.501
 UQ8  C38  C39   double  1.336  0.020  1.336
 UQ8  C40  H40   single  0.970  0.020  1.090
 UQ8  C40  H40A  single  0.970  0.020  1.090
 UQ8  C40  H40B  single  0.970  0.020  1.090
 UQ8  C37  C38   single  1.496  0.020  1.496
 UQ8  C38  H38   single  0.930  0.020  1.080
 UQ8  C37  C36   single  1.536  0.020  1.536
 UQ8  C37  H37   single  0.970  0.020  1.090
 UQ8  C37  H37A  single  0.970  0.020  1.090
 UQ8  C34  C36   single  1.506  0.020  1.506
 UQ8  C36  H36   single  0.970  0.020  1.090
 UQ8  C36  H36A  single  0.970  0.020  1.090
 UQ8  C33  C34   double  1.336  0.020  1.336
 UQ8  C34  C35   single  1.501  0.020  1.501
 UQ8  C35  H35   single  0.970  0.020  1.090
 UQ8  C35  H35A  single  0.970  0.020  1.090
 UQ8  C32  C33   single  1.496  0.020  1.496
 UQ8  C33  H33   single  0.930  0.020  1.080
 UQ8  C35  H35B  single  0.970  0.020  1.090
 UQ8  C31  C32   single  1.538  0.020  1.538
 UQ8  C32  H32   single  0.970  0.020  1.090
 UQ8  C32  H32A  single  0.970  0.020  1.090
 UQ8  C29  C31   single  1.506  0.020  1.506
 UQ8  C31  H31   single  0.970  0.020  1.090
 UQ8  C31  H31A  single  0.970  0.020  1.090
 UQ8  C28  C29   double  1.336  0.020  1.336
 UQ8  C30  C29   single  1.501  0.020  1.501
 UQ8  C30  H30   single  0.970  0.020  1.090
 UQ8  C30  H30A  single  0.970  0.020  1.090
 UQ8  C30  H30B  single  0.970  0.020  1.090
 UQ8  C27  C28   single  1.498  0.020  1.498
 UQ8  C28  H28   single  0.930  0.020  1.080
 UQ8  C26  C27   single  1.538  0.020  1.538
 UQ8  C27  H27   single  0.970  0.020  1.090
 UQ8  C27  H27A  single  0.970  0.020  1.090
 UQ8  C24  C26   single  1.506  0.020  1.506
 UQ8  C26  H26   single  0.970  0.020  1.090
 UQ8  C26  H26A  single  0.970  0.020  1.090
 UQ8  C23  C24   double  1.336  0.020  1.336
 UQ8  C24  C25   single  1.500  0.020  1.500
 UQ8  C25  H25   single  0.970  0.020  1.090
 UQ8  C25  H25A  single  0.970  0.020  1.090
 UQ8  C25  H25B  single  0.970  0.020  1.090
 UQ8  C22  C23   single  1.497  0.020  1.497
 UQ8  C23  H23   single  0.930  0.020  1.080
 UQ8  C21  C22   single  1.538  0.020  1.538
 UQ8  C22  H22   single  0.970  0.020  1.090
 UQ8  C22  H22A  single  0.970  0.020  1.090
 UQ8  C19  C21   single  1.507  0.020  1.507
 UQ8  C21  H21   single  0.970  0.020  1.090
 UQ8  C21  H21A  single  0.970  0.020  1.090
 UQ8  C20  C19   single  1.501  0.020  1.501
 UQ8  C18  C19   double  1.336  0.020  1.336
 UQ8  C20  H20   single  0.970  0.020  1.090
 UQ8  C20  H20A  single  0.970  0.020  1.090
 UQ8  C20  H20B  single  0.970  0.020  1.090
 UQ8  C17  C18   single  1.496  0.020  1.496
 UQ8  C18  H18   single  0.930  0.020  1.080
 UQ8  C16  C17   single  1.537  0.020  1.537
 UQ8  C17  H17   single  0.970  0.020  1.090
 UQ8  C17  H17A  single  0.970  0.020  1.090
 UQ8  C14  C16   single  1.507  0.020  1.507
 UQ8  C16  H16   single  0.970  0.020  1.090
 UQ8  C16  H16A  single  0.970  0.020  1.090
 UQ8  C13  C14   double  1.336  0.020  1.336
 UQ8  C15  C14   single  1.500  0.020  1.500
 UQ8  C15  H15   single  0.970  0.020  1.090
 UQ8  C15  H15A  single  0.970  0.020  1.090
 UQ8  C15  H15B  single  0.970  0.020  1.090
 UQ8  C12  C13   single  1.496  0.020  1.496
 UQ8  C13  H13   single  0.930  0.020  1.080
 UQ8  C11  C12   single  1.538  0.020  1.538
 UQ8  C12  H12   single  0.970  0.020  1.090
 UQ8  C12  H12A  single  0.970  0.020  1.090
 UQ8  C9   C11   single  1.505  0.020  1.505
 UQ8  C11  H11   single  0.970  0.020  1.090
 UQ8  C11  H11A  single  0.970  0.020  1.090
 UQ8  C8   C9    double  1.335  0.020  1.335
 UQ8  C10  C9    single  1.499  0.020  1.499
 UQ8  C10  H10   single  0.970  0.020  1.090
 UQ8  C10  H10A  single  0.970  0.020  1.090
 UQ8  C10  H10B  single  0.970  0.020  1.090
 UQ8  C7   C8    single  1.504  0.020  1.504
 UQ8  C8   H8    single  0.930  0.020  1.080
 UQ8  C6   C7    single  1.503  0.020  1.503
 UQ8  C7   H7    single  0.970  0.020  1.090
 UQ8  C7   H7A   single  0.970  0.020  1.090
 UQ8  C1   C6    double  1.345  0.020  1.345
 UQ8  C5   C6    single  1.488  0.020  1.488
 UQ8  C2   C1    single  1.487  0.020  1.487
 UQ8  C1   C1M   single  1.494  0.020  1.494
 UQ8  C1M  H1M   single  0.970  0.020  1.090
 UQ8  C1M  H1MA  single  0.970  0.020  1.090
 UQ8  C1M  H1MB  single  0.970  0.020  1.090
 UQ8  O2   C2    double  1.212  0.020  1.212
 UQ8  C3   C2    single  1.484  0.020  1.484
 UQ8  O3   C3    single  1.342  0.020  1.342
 UQ8  C3   C4    double  1.339  0.020  1.339
 UQ8  C3M  O3    single  1.428  0.020  1.428
 UQ8  C3M  H3M   single  0.970  0.020  1.090
 UQ8  C3M  H3MA  single  0.970  0.020  1.090
 UQ8  C3M  H3MB  single  0.970  0.020  1.090
 UQ8  O4   C4    single  1.341  0.020  1.341
 UQ8  C4   C5    single  1.486  0.020  1.486
 UQ8  C4M  O4    single  1.427  0.020  1.427
 UQ8  C4M  H4M   single  0.970  0.020  1.090
 UQ8  C4M  H4MA  single  0.970  0.020  1.090
 UQ8  C4M  H4MB  single  0.970  0.020  1.090
 UQ8  C5   O5    double  1.211  0.020  1.211

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
 UQ8  H45B  C45  H45A  108.04  3.000
 UQ8  H45B  C45  H45   106.34  3.000
 UQ8  H45A  C45  H45   107.99  3.000
 UQ8  H45B  C45  C44   111.01  3.000
 UQ8  H45A  C45  C44   112.24  3.000
 UQ8  H45   C45  C44   110.97  3.000
 UQ8  C43   C44  C46   124.84  3.000
 UQ8  C46   C44  C45   114.23  3.000
 UQ8  C43   C44  C45   120.94  3.000
 UQ8  H46B  C46  H46A  107.82  3.000
 UQ8  H46B  C46  H46   106.28  3.000
 UQ8  H46A  C46  H46   107.74  3.000
 UQ8  H46B  C46  C44   110.51  3.000
 UQ8  H46A  C46  C44   113.66  3.000
 UQ8  H46   C46  C44   110.51  3.000
 UQ8  H43   C43  C42   114.43  3.000
 UQ8  H43   C43  C44   117.26  3.000
 UQ8  C42   C43  C44   128.30  3.000
 UQ8  H42A  C42  H42   106.38  3.000
 UQ8  H42A  C42  C41   109.01  3.000
 UQ8  H42   C42  C41   109.21  3.000
 UQ8  H42A  C42  C43   111.82  3.000
 UQ8  H42   C42  C43   108.73  3.000
 UQ8  C41   C42  C43   111.53  3.000
 UQ8  H41A  C41  H41   106.70  3.000
 UQ8  H41A  C41  C39   109.30  3.000
 UQ8  H41   C41  C39   109.95  3.000
 UQ8  H41A  C41  C42   108.62  3.000
 UQ8  H41   C41  C42   108.67  3.000
 UQ8  C39   C41  C42   113.38  3.000
 UQ8  C38   C39  C40   124.35  3.000
 UQ8  C38   C39  C41   120.31  3.000
 UQ8  C40   C39  C41   115.34  3.000
 UQ8  H40B  C40  H40A  107.16  3.000
 UQ8  H40B  C40  H40   107.77  3.000
 UQ8  H40A  C40  H40   106.48  3.000
 UQ8  H40B  C40  C39   113.19  3.000
 UQ8  H40A  C40  C39   111.45  3.000
 UQ8  H40   C40  C39   110.48  3.000
 UQ8  H38   C38  C37   114.44  3.000
 UQ8  H38   C38  C39   117.30  3.000
 UQ8  C37   C38  C39   128.23  3.000
 UQ8  H37A  C37  H37   106.41  3.000
 UQ8  H37A  C37  C36   108.95  3.000
 UQ8  H37   C37  C36   109.48  3.000
 UQ8  H37A  C37  C38   111.79  3.000
 UQ8  H37   C37  C38   108.75  3.000
 UQ8  C36   C37  C38   111.32  3.000
 UQ8  H36A  C36  H36   106.53  3.000
 UQ8  H36A  C36  C34   109.45  3.000
 UQ8  H36   C36  C34   109.73  3.000
 UQ8  H36A  C36  C37   108.62  3.000
 UQ8  H36   C36  C37   108.63  3.000
 UQ8  C34   C36  C37   113.63  3.000
 UQ8  C33   C34  C35   124.41  3.000
 UQ8  C35   C34  C36   115.51  3.000
 UQ8  C33   C34  C36   120.08  3.000
 UQ8  H35B  C35  H35A  107.11  3.000
 UQ8  H35B  C35  H35   107.82  3.000
 UQ8  H35A  C35  H35   106.40  3.000
 UQ8  H35B  C35  C34   113.27  3.000
 UQ8  H35A  C35  C34   111.27  3.000
 UQ8  H35   C35  C34   110.65  3.000
 UQ8  H33   C33  C32   114.42  3.000
 UQ8  H33   C33  C34   117.21  3.000
 UQ8  C32   C33  C34   128.35  3.000
 UQ8  H32A  C32  H32   106.40  3.000
 UQ8  H32A  C32  C31   108.73  3.000
 UQ8  H32   C32  C31   109.22  3.000
 UQ8  H32A  C32  C33   111.98  3.000
 UQ8  H32   C32  C33   108.61  3.000
 UQ8  C31   C32  C33   111.74  3.000
 UQ8  H31A  C31  H31   106.68  3.000
 UQ8  H31A  C31  C29   109.62  3.000
 UQ8  H31   C31  C29   110.29  3.000
 UQ8  H31A  C31  C32   108.77  3.000
 UQ8  H31   C31  C32   108.51  3.000
 UQ8  C29   C31  C32   112.77  3.000
 UQ8  C28   C29  C30   124.33  3.000
 UQ8  C30   C29  C31   115.16  3.000
 UQ8  C28   C29  C31   120.50  3.000
 UQ8  H30B  C30  H30A  107.77  3.000
 UQ8  H30B  C30  H30   106.33  3.000
 UQ8  H30A  C30  H30   107.33  3.000
 UQ8  H30B  C30  C29   110.57  3.000
 UQ8  H30A  C30  C29   113.41  3.000
 UQ8  H30   C30  C29   111.11  3.000
 UQ8  H28   C28  C27   114.95  3.000
 UQ8  H28   C28  C29   117.32  3.000
 UQ8  C27   C28  C29   127.68  3.000
 UQ8  H27A  C27  H27   106.31  3.000
 UQ8  H27A  C27  C26   108.93  3.000
 UQ8  H27   C27  C26   109.49  3.000
 UQ8  H27A  C27  C28   111.72  3.000
 UQ8  H27   C27  C28   108.95  3.000
 UQ8  C26   C27  C28   111.29  3.000
 UQ8  H26A  C26  H26   106.55  3.000
 UQ8  H26A  C26  C24   109.71  3.000
 UQ8  H26   C26  C24   109.67  3.000
 UQ8  H26A  C26  C27   108.63  3.000
 UQ8  H26   C26  C27   108.53  3.000
 UQ8  C24   C26  C27   113.51  3.000
 UQ8  C23   C24  C25   124.45  3.000
 UQ8  C25   C24  C26   115.57  3.000
 UQ8  C23   C24  C26   119.98  3.000
 UQ8  H25B  C25  H25A  107.29  3.000
 UQ8  H25B  C25  H25   107.93  3.000
 UQ8  H25A  C25  H25   106.34  3.000
 UQ8  H25B  C25  C24   113.31  3.000
 UQ8  H25A  C25  C24   110.97  3.000
 UQ8  H25   C25  C24   110.70  3.000
 UQ8  H23   C23  C22   114.65  3.000
 UQ8  H23   C23  C24   117.06  3.000
 UQ8  C22   C23  C24   128.27  3.000
 UQ8  H22A  C22  H22   106.39  3.000
 UQ8  H22A  C22  C21   108.89  3.000
 UQ8  H22   C22  C21   109.41  3.000
 UQ8  H22A  C22  C23   111.99  3.000
 UQ8  H22   C22  C23   108.56  3.000
 UQ8  C21   C22  C23   111.45  3.000
 UQ8  H21A  C21  H21   106.62  3.000
 UQ8  H21A  C21  C19   109.38  3.000
 UQ8  H21   C21  C19   110.00  3.000
 UQ8  H21A  C21  C22   108.68  3.000
 UQ8  H21   C21  C22   108.46  3.000
 UQ8  C19   C21  C22   113.46  3.000
 UQ8  C18   C19  C20   124.59  3.000
 UQ8  C18   C19  C21   120.11  3.000
 UQ8  C20   C19  C21   115.30  3.000
 UQ8  H20B  C20  H20A  107.67  3.000
 UQ8  H20B  C20  H20   106.39  3.000
 UQ8  H20A  C20  H20   107.29  3.000
 UQ8  H20B  C20  C19   110.46  3.000
 UQ8  H20A  C20  C19   113.40  3.000
 UQ8  H20   C20  C19   111.31  3.000
 UQ8  H18   C18  C17   114.57  3.000
 UQ8  H18   C18  C19   117.13  3.000
 UQ8  C17   C18  C19   128.29  3.000
 UQ8  H17A  C17  H17   106.33  3.000
 UQ8  H17A  C17  C16   108.90  3.000
 UQ8  H17   C17  C16   109.33  3.000
 UQ8  H17A  C17  C18   111.80  3.000
 UQ8  H17   C17  C18   108.55  3.000
 UQ8  C16   C17  C18   111.76  3.000
 UQ8  H16A  C16  H16   106.62  3.000
 UQ8  H16A  C16  C14   109.70  3.000
 UQ8  H16   C16  C14   109.74  3.000
 UQ8  H16A  C16  C17   108.77  3.000
 UQ8  H16   C16  C17   108.66  3.000
 UQ8  C14   C16  C17   113.13  3.000
 UQ8  C13   C14  C15   124.56  3.000
 UQ8  C15   C14  C16   115.48  3.000
 UQ8  C13   C14  C16   119.96  3.000
 UQ8  H15B  C15  H15A  107.32  3.000
 UQ8  H15B  C15  H15   107.79  3.000
 UQ8  H15A  C15  H15   106.29  3.000
 UQ8  H15B  C15  C14   113.38  3.000
 UQ8  H15A  C15  C14   111.21  3.000
 UQ8  H15   C15  C14   110.52  3.000
 UQ8  H13   C13  C12   114.73  3.000
 UQ8  H13   C13  C14   117.08  3.000
 UQ8  C12   C13  C14   128.16  3.000
 UQ8  H12A  C12  H12   106.35  3.000
 UQ8  H12A  C12  C11   108.77  3.000
 UQ8  H12   C12  C11   109.30  3.000
 UQ8  H12A  C12  C13   111.90  3.000
 UQ8  H12   C12  C13   108.97  3.000
 UQ8  C11   C12  C13   111.41  3.000
 UQ8  H11A  C11  H11   106.73  3.000
 UQ8  H11A  C11  C9    109.72  3.000
 UQ8  H11   C11  C9    110.08  3.000
 UQ8  H11A  C11  C12   108.79  3.000
 UQ8  H11   C11  C12   108.50  3.000
 UQ8  C9    C11  C12   112.82  3.000
 UQ8  C8    C9   C10   124.82  3.000
 UQ8  C10   C9   C11   115.45  3.000
 UQ8  C8    C9   C11   119.72  3.000
 UQ8  H10B  C10  H10A  107.32  3.000
 UQ8  H10B  C10  H10   107.89  3.000
 UQ8  H10A  C10  H10   106.68  3.000
 UQ8  H10B  C10  C9    113.30  3.000
 UQ8  H10A  C10  C9    111.17  3.000
 UQ8  H10   C10  C9    110.19  3.000
 UQ8  H8    C8   C7    114.14  3.000
 UQ8  H8    C8   C9    117.78  3.000
 UQ8  C7    C8   C9    128.05  3.000
 UQ8  H7A   C7   H7    106.50  3.000
 UQ8  H7A   C7   C6    109.80  3.000
 UQ8  H7    C7   C6    109.94  3.000
 UQ8  H7A   C7   C8    111.87  3.000
 UQ8  H7    C7   C8    109.86  3.000
 UQ8  C6    C7   C8    108.85  3.000
 UQ8  C5    C6   C1    120.16  3.000
 UQ8  C5    C6   C7    115.49  3.000
 UQ8  C1    C6   C7    124.25  3.000
 UQ8  C2    C1   C1M   114.83  3.000
 UQ8  C1M   C1   C6    124.96  3.000
 UQ8  C2    C1   C6    120.21  3.000
 UQ8  H1MB  C1M  H1MA  107.64  3.000
 UQ8  H1MB  C1M  H1M   108.01  3.000
 UQ8  H1MA  C1M  H1M   106.95  3.000
 UQ8  H1MB  C1M  C1    112.46  3.000
 UQ8  H1MA  C1M  C1    110.45  3.000
 UQ8  H1M   C1M  C1    111.11  3.000
 UQ8  C3    C2   O2    119.49  3.000
 UQ8  C3    C2   C1    119.49  3.000
 UQ8  O2    C2   C1    121.01  3.000
 UQ8  C4    C3   O3    122.29  3.000
 UQ8  C4    C3   C2    120.28  3.000
 UQ8  O3    C3   C2    117.41  3.000
 UQ8  C3M   O3   C3    115.24  3.000
 UQ8  H3MB  C3M  H3MA  108.96  3.000
 UQ8  H3MB  C3M  H3M   108.89  3.000
 UQ8  H3MA  C3M  H3M   109.17  3.000
 UQ8  H3MB  C3M  O3    106.77  3.000
 UQ8  H3MA  C3M  O3    111.09  3.000
 UQ8  H3M   C3M  O3    111.87  3.000
 UQ8  C5    C4   O4    117.33  3.000
 UQ8  C5    C4   C3    120.48  3.000
 UQ8  O4    C4   C3    122.16  3.000
 UQ8  C4M   O4   C4    115.22  3.000
 UQ8  H4MB  C4M  H4MA  108.86  3.000
 UQ8  H4MB  C4M  H4M   109.16  3.000
 UQ8  H4MA  C4M  H4M   108.98  3.000
 UQ8  H4MB  C4M  O4    111.89  3.000
 UQ8  H4MA  C4M  O4    106.78  3.000
 UQ8  H4M   C4M  O4    111.08  3.000
 UQ8  O5    C5   C4    119.11  3.000
 UQ8  O5    C5   C6    121.54  3.000
 UQ8  C4    C5   C6    119.34  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
 UQ8  Var_01  C1   C6   C7   C8     88.92  30.0  2
 UQ8  Var_02  C4   C3   O3   C3M   -96.06  30.0  3
 UQ8  Var_03  C5   C4   O4   C4M    85.24  30.0  3
 UQ8  Var_04  H1M  C1M  C1   C6    123.12  30.0  3
 UQ8  Var_05  C6   C7   C8   C9    114.12  30.0  2
 UQ8  Var_06  H3M  C3M  O3   C3    -60.27  30.0  3
 UQ8  Var_07  H4M  C4M  O4   C4     61.31  30.0  3
 UQ8  Var_08  C42  C43  C44  C45  -179.28   0.0  2
 UQ8  Var_09  C37  C38  C39  C41  -178.41   0.0  2
 UQ8  Var_10  C32  C33  C34  C36  -178.68   0.0  2
 UQ8  Var_11  C27  C28  C29  C31  -176.73   0.0  2
 UQ8  Var_12  C22  C23  C24  C26  -178.19   0.0  2
 UQ8  Var_13  C17  C18  C19  C21  -178.83   0.0  2
 UQ8  Var_14  C12  C13  C14  C16  -177.64   0.0  2
 UQ8  Var_15  C7   C8   C9   C11  -176.95   0.0  2
 UQ8  Var_16  C41  C42  C43  C44   114.10  30.0  1
 UQ8  Var_17  C39  C41  C42  C43   176.97  30.0  2
 UQ8  Var_18  C40  C39  C41  C42   -65.77  30.0  3
 UQ8  Var_19  C36  C37  C38  C39   112.38  30.0  1
 UQ8  Var_20  C34  C36  C37  C38   178.49  30.0  3
 UQ8  Var_21  C33  C34  C36  C37   112.68  30.0  1
 UQ8  Var_22  C31  C32  C33  C34   108.18  30.0  1
 UQ8  Var_23  C29  C31  C32  C33   173.14  30.0  1
 UQ8  Var_24  C28  C29  C31  C32   104.70  30.0  1
 UQ8  Var_25  C26  C27  C28  C29   101.99  30.0  1
 UQ8  Var_26  C24  C26  C27  C28  -177.48  30.0  2
 UQ8  Var_27  C23  C24  C26  C27   114.76  30.0  1
 UQ8  Var_28  C21  C22  C23  C24   103.37  30.0  1
 UQ8  Var_29  C19  C21  C22  C23   174.26  30.0  1
 UQ8  Var_30  C20  C19  C21  C22   -70.86  30.0  1
 UQ8  Var_31  C16  C17  C18  C19   112.06  30.0  1
 UQ8  Var_32  C14  C16  C17  C18   178.90  30.0  1
 UQ8  Var_33  C13  C14  C16  C17   109.17  30.0  2
 UQ8  Var_34  C11  C12  C13  C14   107.69  30.0  2
 UQ8  Var_35  C9   C11  C12  C13   178.40  30.0  1
 UQ8  Var_36  C8   C9   C11  C12   109.63  30.0  2
 UQ8  Var_37  H46  C46  C44  C45    59.55  30.0  3
 UQ8  Var_38  H45  C45  C44  C46    61.10  30.0  3
 UQ8  Var_39  H40  C40  C39  C41   -50.15  30.0  3
 UQ8  Var_40  H35  C35  C34  C36   -50.47  30.0  3
 UQ8  Var_41  H30  C30  C29  C31    53.12  30.0  3
 UQ8  Var_42  H25  C25  C24  C26   -52.96  30.0  3
 UQ8  Var_43  H20  C20  C19  C21    61.65  30.0  3
 UQ8  Var_44  H15  C15  C14  C16   -58.29  30.0  3
 UQ8  Var_45  H10  C10  C9   C11   -51.60  30.0  3

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
 UQ8  plan-1  C7   0.020
 UQ8  plan-1  C6   0.020
 UQ8  plan-1  C1   0.020
 UQ8  plan-1  C1M  0.020
 UQ8  plan-1  C2   0.020
 UQ8  plan-1  O2   0.020
 UQ8  plan-1  C3   0.020
 UQ8  plan-1  O3   0.020
 UQ8  plan-1  C4   0.020
 UQ8  plan-1  O4   0.020
 UQ8  plan-1  C5   0.020
 UQ8  plan-1  O5   0.020
 UQ8  plan-2  C26  0.020
 UQ8  plan-2  C24  0.020
 UQ8  plan-2  C25  0.020
 UQ8  plan-2  C23  0.020
 UQ8  plan-2  C22  0.020
 UQ8  plan-2  H23  0.020
 UQ8  plan-3  C21  0.020
 UQ8  plan-3  C19  0.020
 UQ8  plan-3  C20  0.020
 UQ8  plan-3  C18  0.020
 UQ8  plan-3  C17  0.020
 UQ8  plan-3  H18  0.020
 UQ8  plan-4  C16  0.020
 UQ8  plan-4  C14  0.020
 UQ8  plan-4  C15  0.020
 UQ8  plan-4  C13  0.020
 UQ8  plan-4  C12  0.020
 UQ8  plan-4  H13  0.020
 UQ8  plan-5  C11  0.020
 UQ8  plan-5  C9   0.020
 UQ8  plan-5  C10  0.020
 UQ8  plan-5  C8   0.020
 UQ8  plan-5  C7   0.020
 UQ8  plan-5  H8   0.020
 UQ8  plan-6  C45  0.020
 UQ8  plan-6  C44  0.020
 UQ8  plan-6  C46  0.020
 UQ8  plan-6  C43  0.020
 UQ8  plan-6  C42  0.020
 UQ8  plan-6  H43  0.020
 UQ8  plan-7  C41  0.020
 UQ8  plan-7  C39  0.020
 UQ8  plan-7  C40  0.020
 UQ8  plan-7  C38  0.020
 UQ8  plan-7  C37  0.020
 UQ8  plan-7  H38  0.020
 UQ8  plan-8  C36  0.020
 UQ8  plan-8  C34  0.020
 UQ8  plan-8  C35  0.020
 UQ8  plan-8  C33  0.020
 UQ8  plan-8  C32  0.020
 UQ8  plan-8  H33  0.020
 UQ8  plan-9  C31  0.020
 UQ8  plan-9  C29  0.020
 UQ8  plan-9  C30  0.020
 UQ8  plan-9  C28  0.020
 UQ8  plan-9  C27  0.020
 UQ8  plan-9  H28  0.020

