# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 10:02:48 2020
#   Inital geometry file: a 367 line input string
#   Ligand name: 2-[(2Z,6E,10Z,14E,18E,22E,26Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-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)CCC=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
 UQ  UQ  2-[(2Z,6E,10Z,14E,18E,22E,26Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione  ligand  153  63  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UQ
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
 UQ  C1    C  CR6   0   0.332   1.6318   -6.1063  11.5725
 UQ  C2    C  CR6   0   0.194   0.9379   -6.1413  12.8847
 UQ  C3    C  CR6   0   0.196   1.6173   -6.4272  14.0032
 UQ  C4    C  CR6   0   0.350   3.0828   -6.6713  13.9572
 UQ  C5    C  CR6   0  -0.054   3.7831   -6.6214  12.6466
 UQ  C6    C  CR6   0  -0.020   3.0958   -6.3390  11.5271
 UQ  CM5   C  CH3   0  -0.752   5.2545   -6.8884  12.6336
 UQ  CM3   C  CH3   0  -0.414   1.0552   -5.3763  16.0174
 UQ  CM2   C  CH3   0  -0.414  -1.2295   -6.9877  12.6799
 UQ  C7    C  CH2   0  -0.597   3.7433   -6.2926  10.1752
 UQ  C8    C  C1    0  -0.232   3.8042   -7.6574   9.5490
 UQ  C9    C  C     0   0.108   4.8442   -8.1705   8.8900
 UQ  C10   C  CH3   0  -0.720   4.7527   -9.5129   8.2283
 UQ  C11   C  CH2   0  -0.517   6.1343   -7.4253   8.6732
 UQ  C12   C  CH2   0  -0.487   6.0314   -6.4613   7.4811
 UQ  C13   C  C1    0  -0.244   7.3194   -5.7604   7.1885
 UQ  C14   C  C     0   0.117   8.0767   -5.9031   6.0984
 UQ  C15   C  CH3   0  -0.716   9.3285   -5.0993   5.9075
 UQ  C16   C  CH2   0  -0.513   7.7146   -6.8142   4.9548
 UQ  C17   C  CH2   0  -0.478   6.9149   -6.0740   3.8716
 UQ  C18   C  C1    0  -0.255   6.5497   -6.9689   2.7300
 UQ  C19   C  C     0   0.100   5.3316   -7.1960   2.2298
 UQ  C20   C  CH3   0  -0.715   5.1346   -8.1488   1.0853
 UQ  C21   C  CH2   0  -0.514   4.0761   -6.5426   2.7436
 UQ  C22   C  CH2   0  -0.475   3.2453   -7.4546   3.6584
 UQ  C23   C  C1    0  -0.260   1.9821   -6.7750   4.0879
 UQ  C24   C  C     0   0.138   1.5462   -6.5375   5.3275
 UQ  C25   C  CH3   0  -0.734   2.2568   -6.9629   6.5760
 UQ  C26   C  CH2   0  -0.498   0.2659   -5.7758   5.5519
 UQ  C27   C  CH2   0  -0.498   0.4575   -4.5108   6.4059
 UQ  C28   C  C1    0  -0.236   1.5374   -3.6393   5.8469
 UQ  C29   C  C     0   0.110   2.5881   -3.1098   6.4770
 UQ  C30   C  CH3   0  -0.744   2.8462   -3.2160   7.9503
 UQ  C31   C  CH2   0  -0.479   3.6501   -2.3861   5.6923
 UQ  C32   C  CH2   0  -0.507   4.8834   -3.2749   5.4571
 UQ  C33   C  C1    0  -0.222   5.8748   -2.6276   4.5463
 UQ  C34   C  C     0   0.133   7.0080   -2.0068   4.8768
 UQ  C35   C  CH3   0  -0.731   7.5220   -1.8778   6.2797
 UQ  C36   C  CH2   0  -0.493   7.8257   -1.3220   3.8167
 UQ  C37   C  CH2   0  -0.482   7.6271    0.2051   3.8009
 UQ  C38   C  C1    0  -0.246   6.2446    0.5891   3.3805
 UQ  C39   C  C     0   0.148   5.2894    1.1610   4.1151
 UQ  C40   C  CH3   0  -0.722   3.9412    1.4653   3.5285
 UQ  C41   C  CH2   0  -0.517   5.4567    1.5564   5.5557
 UQ  C42   C  CH2   0  -0.485   5.6653    3.0688   5.7471
 UQ  C43   C  C1    0  -0.243   6.9750    3.5281   5.1909
 UQ  C44   C  C     0   0.117   7.1778    4.3894   4.1927
 UQ  C45   C  CH3   0  -0.716   8.5648    4.7426   3.7399
 UQ  C46   C  CH2   0  -0.508   6.0685    5.1068   3.4703
 UQ  C47   C  CH2   0  -0.494   5.7464    6.4635   4.1174
 UQ  C48   C  C1    0  -0.270   4.6828    7.2138   3.3754
 UQ  C49   C  C     0   0.111   4.8773    8.1945   2.4903
 UQ  C50   C  CH3   0  -0.718   3.7291    8.8751   1.8049
 UQ  C51   C  CH2   0  -0.505   6.2441    8.7211   2.1381
 UQ  C52   C  CH2   0  -0.494   6.6622    9.9088   3.0230
 UQ  C53   C  C1    0  -0.268   7.9753   10.4930   2.5935
 UQ  C54   C  C     0   0.096   9.1873   10.0860   2.9793
 UQ  C55   C  CH3   0  -0.707  10.4349   10.7292   2.4493
 UQ  C56   C  CH3   0  -0.732   9.4241    8.9620   3.9435
 UQ  O2    O  O2    0  -0.467  -0.3747   -5.8633  12.8902
 UQ  O3    O  O2    0  -0.468   1.0115   -6.5422  15.1944
 UQ  O4    O  O     0  -0.369   3.6757   -6.9184  14.9852
 UQ  O1    O  O     0  -0.360   0.9946   -5.8849  10.5646
 UQ  HM51  H  HCH3  0   0.269   5.6192   -7.2121  13.6039
 UQ  HM52  H  HCH3  0   0.264   5.8068   -5.9895  12.3528
 UQ  HM53  H  HCH3  0   0.261   5.5009   -7.6574  11.9008
 UQ  HM31  H  HCH3  0   0.248   0.5396   -5.6259  16.9413
 UQ  HM32  H  HCH3  0   0.232   0.5433   -4.5396  15.5386
 UQ  HM33  H  HCH3  0   0.233   2.0791   -5.0828  16.2530
 UQ  HM21  H  HCH3  0   0.248  -2.2488   -6.6098  12.6704
 UQ  HM22  H  HCH3  0   0.233  -1.1265   -7.7152  13.4868
 UQ  HM23  H  HCH3  0   0.232  -1.0256   -7.4775  11.7262
 UQ  H71   H  HCH2  0   0.264   4.7377   -5.8515  10.2600
 UQ  H72   H  HCH2  0   0.283   3.1689   -5.6300   9.5246
 UQ  H8    H  H     0   0.235   2.8908   -8.2429   9.6083
 UQ  H101  H  HCH3  0   0.237   3.7640   -9.9569   8.3394
 UQ  H102  H  HCH3  0   0.239   5.4897  -10.2070   8.6397
 UQ  H103  H  HCH3  0   0.228   4.9673   -9.4332   7.1584
 UQ  H111  H  HCH2  0   0.236   6.4297   -6.8696   9.5681
 UQ  H112  H  HCH2  0   0.243   6.9414   -8.1379   8.4814
 UQ  H121  H  HCH2  0   0.229   5.6695   -7.0048   6.6058
 UQ  H122  H  HCH2  0   0.237   5.2584   -5.7161   7.6980
 UQ  H13   H  H     0   0.217   7.6526   -5.0605   7.9522
 UQ  H151  H  HCH3  0   0.234   9.2509   -4.4655   5.0194
 UQ  H152  H  HCH3  0   0.232   9.5282   -4.4478   6.7581
 UQ  H153  H  HCH3  0   0.230  10.1981   -5.7450   5.7606
 UQ  H161  H  HCH2  0   0.232   7.1320   -7.6727   5.2973
 UQ  H162  H  HCH2  0   0.233   8.6269   -7.2242   4.5105
 UQ  H171  H  HCH2  0   0.234   7.5086   -5.2282   3.5085
 UQ  H172  H  HCH2  0   0.243   6.0315   -5.6393   4.3382
 UQ  H18   H  H     0   0.218   7.3862   -7.4958   2.2736
 UQ  H201  H  HCH3  0   0.236   6.0735   -8.5982   0.7624
 UQ  H202  H  HCH3  0   0.231   4.6893   -7.6404   0.2262
 UQ  H203  H  HCH3  0   0.232   4.4517   -8.9602   1.3496
 UQ  H211  H  HCH2  0   0.231   3.4585   -6.2468   1.8885
 UQ  H212  H  HCH2  0   0.242   4.2989   -5.6218   3.2835
 UQ  H221  H  HCH2  0   0.229   3.0008   -8.3765   3.1193
 UQ  H222  H  HCH2  0   0.227   3.8557   -7.7516   4.5138
 UQ  H23   H  H     0   0.213   1.3700   -6.4061   3.2661
 UQ  H251  H  HCH3  0   0.237   3.0461   -7.6919   6.4056
 UQ  H252  H  HCH3  0   0.229   1.5589   -7.4025   7.2924
 UQ  H253  H  HCH3  0   0.244   2.7183   -6.1076   7.0740
 UQ  H261  H  HCH2  0   0.233  -0.4652   -6.4188   6.0547
 UQ  H262  H  HCH2  0   0.227  -0.1696   -5.4982   4.5880
 UQ  H271  H  HCH2  0   0.229   0.6612   -4.7924   7.4402
 UQ  H272  H  HCH2  0   0.240  -0.4956   -3.9713   6.4258
 UQ  H28   H  H     0   0.211   1.4650   -3.4661   4.7744
 UQ  H301  H  HCH3  0   0.228   3.8406   -3.6215   8.1526
 UQ  H302  H  HCH3  0   0.237   2.1222   -3.8343   8.4782
 UQ  H303  H  HCH3  0   0.243   2.8261   -2.2242   8.4098
 UQ  H311  H  HCH2  0   0.228   3.2538   -2.0753   4.7220
 UQ  H312  H  HCH2  0   0.227   3.9669   -1.4727   6.2065
 UQ  H321  H  HCH2  0   0.234   5.3453   -3.5472   6.4077
 UQ  H322  H  HCH2  0   0.236   4.5362   -4.2129   5.0131
 UQ  H33   H  H     0   0.203   5.6012   -2.6345   3.4935
 UQ  H351  H  HCH3  0   0.229   8.5763   -2.1585   6.3336
 UQ  H352  H  HCH3  0   0.235   6.9815   -2.4993   6.9912
 UQ  H353  H  HCH3  0   0.234   7.4573   -0.8456   6.6346
 UQ  H361  H  HCH2  0   0.226   7.5632   -1.7187   2.8318
 UQ  H362  H  HCH2  0   0.223   8.8890   -1.5351   3.9683
 UQ  H371  H  HCH2  0   0.231   8.3442    0.6325   3.0926
 UQ  H372  H  HCH2  0   0.224   7.8836    0.6291   4.7720
 UQ  H38   H  H     0   0.206   6.0010    0.3322   2.3508
 UQ  H401  H  HCH3  0   0.233   3.8766    1.1833   2.4776
 UQ  H402  H  HCH3  0   0.228   3.1514    0.9364   4.0692
 UQ  H403  H  HCH3  0   0.227   3.7020    2.5300   3.5994
 UQ  H411  H  HCH2  0   0.231   4.5634    1.2537   6.1115
 UQ  H412  H  HCH2  0   0.237   6.2934    1.0258   6.0135
 UQ  H421  H  HCH2  0   0.227   4.8280    3.6196   5.3124
 UQ  H422  H  HCH2  0   0.237   5.6380    3.2799   6.8211
 UQ  H43   H  H     0   0.212   7.8510    3.0786   5.6544
 UQ  H451  H  HCH3  0   0.232   8.7173    4.4566   2.6960
 UQ  H452  H  HCH3  0   0.235   9.3307    4.2515   4.3402
 UQ  H453  H  HCH3  0   0.224   8.7398    5.8212   3.7910
 UQ  H461  H  HCH2  0   0.239   5.1600    4.5022   3.4343
 UQ  H462  H  HCH2  0   0.234   6.3622    5.2776   2.4299
 UQ  H471  H  HCH2  0   0.239   5.4153    6.2859   5.1445
 UQ  H472  H  HCH2  0   0.234   6.6631    7.0522   4.1959
 UQ  H48   H  H     0   0.222   3.6619    6.8930   3.5697
 UQ  H501  H  HCH3  0   0.231   3.7554    9.9555   1.9703
 UQ  H502  H  HCH3  0   0.234   3.7764    8.7287   0.7227
 UQ  H503  H  HCH3  0   0.236   2.7644    8.5078   2.1541
 UQ  H511  H  HCH2  0   0.240   6.2528    9.0385   1.0912
 UQ  H512  H  HCH2  0   0.234   7.0042    7.9406   2.2224
 UQ  H521  H  HCH2  0   0.239   5.8901   10.6816   2.9804
 UQ  H522  H  HCH2  0   0.235   6.6993    9.5738   4.0625
 UQ  H53   H  H     0   0.223   7.9193   11.2960   1.8631
 UQ  H551  H  HCH3  0   0.236  10.2172   11.5280   1.7407
 UQ  H552  H  HCH3  0   0.231  11.0713    9.9961   1.9465
 UQ  H553  H  HCH3  0   0.231  11.0330   11.1520   3.2608
 UQ  H561  H  HCH3  0   0.239  10.0487    9.2883   4.7788
 UQ  H562  H  HCH3  0   0.238   9.9651    8.1478   3.4537
 UQ  H563  H  HCH3  0   0.239   8.5068    8.5455   4.3567

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
 UQ  C1   C2    single  1.485  0.020  1.485
 UQ  C1   C6    single  1.483  0.020  1.483
 UQ  C1   O1    double  1.213  0.020  1.213
 UQ  C2   C3    double  1.340  0.020  1.340
 UQ  C2   O2    single  1.342  0.020  1.342
 UQ  C3   C4    single  1.486  0.020  1.486
 UQ  C3   O3    single  1.341  0.020  1.341
 UQ  C4   C5    single  1.487  0.020  1.487
 UQ  C4   O4    double  1.212  0.020  1.212
 UQ  C5   C6    double  1.344  0.020  1.344
 UQ  C5   CM5   single  1.495  0.020  1.495
 UQ  C6   C7    single  1.500  0.020  1.500
 UQ  CM5  HM51  single  0.970  0.020  1.090
 UQ  CM5  HM52  single  0.970  0.020  1.090
 UQ  CM5  HM53  single  0.970  0.020  1.090
 UQ  CM3  O3    single  1.428  0.020  1.428
 UQ  CM3  HM31  single  0.970  0.020  1.090
 UQ  CM3  HM32  single  0.970  0.020  1.090
 UQ  CM3  HM33  single  0.970  0.020  1.090
 UQ  CM2  O2    single  1.428  0.020  1.428
 UQ  CM2  HM21  single  0.970  0.020  1.090
 UQ  CM2  HM22  single  0.970  0.020  1.090
 UQ  CM2  HM23  single  0.970  0.020  1.090
 UQ  C7   C8    single  1.503  0.020  1.503
 UQ  C7   H71   single  0.970  0.020  1.090
 UQ  C7   H72   single  0.970  0.020  1.090
 UQ  C8   C9    double  1.334  0.020  1.334
 UQ  C8   H8    single  0.930  0.020  1.080
 UQ  C9   C10   single  1.499  0.020  1.499
 UQ  C9   C11   single  1.506  0.020  1.506
 UQ  C10  H101  single  0.970  0.020  1.090
 UQ  C10  H102  single  0.970  0.020  1.090
 UQ  C10  H103  single  0.970  0.020  1.090
 UQ  C11  C12   single  1.537  0.020  1.537
 UQ  C11  H111  single  0.970  0.020  1.090
 UQ  C11  H112  single  0.970  0.020  1.090
 UQ  C12  C13   single  1.495  0.020  1.495
 UQ  C12  H121  single  0.970  0.020  1.090
 UQ  C12  H122  single  0.970  0.020  1.090
 UQ  C13  C14   double  1.335  0.020  1.335
 UQ  C13  H13   single  0.930  0.020  1.080
 UQ  C14  C15   single  1.500  0.020  1.500
 UQ  C14  C16   single  1.506  0.020  1.506
 UQ  C15  H151  single  0.970  0.020  1.090
 UQ  C15  H152  single  0.970  0.020  1.090
 UQ  C15  H153  single  0.970  0.020  1.090
 UQ  C16  C17   single  1.536  0.020  1.536
 UQ  C16  H161  single  0.970  0.020  1.090
 UQ  C16  H162  single  0.970  0.020  1.090
 UQ  C17  C18   single  1.496  0.020  1.496
 UQ  C17  H171  single  0.970  0.020  1.090
 UQ  C17  H172  single  0.970  0.020  1.090
 UQ  C18  C19   double  1.336  0.020  1.336
 UQ  C18  H18   single  0.930  0.020  1.080
 UQ  C19  C20   single  1.502  0.020  1.502
 UQ  C19  C21   single  1.506  0.020  1.506
 UQ  C20  H201  single  0.970  0.020  1.090
 UQ  C20  H202  single  0.970  0.020  1.090
 UQ  C20  H203  single  0.970  0.020  1.090
 UQ  C21  C22   single  1.536  0.020  1.536
 UQ  C21  H211  single  0.970  0.020  1.090
 UQ  C21  H212  single  0.970  0.020  1.090
 UQ  C22  C23   single  1.497  0.020  1.497
 UQ  C22  H221  single  0.970  0.020  1.090
 UQ  C22  H222  single  0.970  0.020  1.090
 UQ  C23  C24   double  1.335  0.020  1.335
 UQ  C23  H23   single  0.930  0.020  1.080
 UQ  C24  C25   single  1.498  0.020  1.498
 UQ  C24  C26   single  1.506  0.020  1.506
 UQ  C25  H251  single  0.970  0.020  1.090
 UQ  C25  H252  single  0.970  0.020  1.090
 UQ  C25  H253  single  0.970  0.020  1.090
 UQ  C26  C27   single  1.538  0.020  1.538
 UQ  C26  H261  single  0.970  0.020  1.090
 UQ  C26  H262  single  0.970  0.020  1.090
 UQ  C27  C28   single  1.496  0.020  1.496
 UQ  C27  H271  single  0.970  0.020  1.090
 UQ  C27  H272  single  0.970  0.020  1.090
 UQ  C28  C29   double  1.335  0.020  1.335
 UQ  C28  H28   single  0.930  0.020  1.080
 UQ  C29  C30   single  1.500  0.020  1.500
 UQ  C29  C31   single  1.506  0.020  1.506
 UQ  C30  H301  single  0.970  0.020  1.090
 UQ  C30  H302  single  0.970  0.020  1.090
 UQ  C30  H303  single  0.970  0.020  1.090
 UQ  C31  C32   single  1.538  0.020  1.538
 UQ  C31  H311  single  0.970  0.020  1.090
 UQ  C31  H312  single  0.970  0.020  1.090
 UQ  C32  C33   single  1.494  0.020  1.494
 UQ  C32  H321  single  0.970  0.020  1.090
 UQ  C32  H322  single  0.970  0.020  1.090
 UQ  C33  C34   double  1.334  0.020  1.334
 UQ  C33  H33   single  0.930  0.020  1.080
 UQ  C34  C35   single  1.500  0.020  1.500
 UQ  C34  C36   single  1.504  0.020  1.504
 UQ  C35  H351  single  0.970  0.020  1.090
 UQ  C35  H352  single  0.970  0.020  1.090
 UQ  C35  H353  single  0.970  0.020  1.090
 UQ  C36  C37   single  1.540  0.020  1.540
 UQ  C36  H361  single  0.970  0.020  1.090
 UQ  C36  H362  single  0.970  0.020  1.090
 UQ  C37  C38   single  1.495  0.020  1.495
 UQ  C37  H371  single  0.970  0.020  1.090
 UQ  C37  H372  single  0.970  0.020  1.090
 UQ  C38  C39   double  1.334  0.020  1.334
 UQ  C38  H38   single  0.930  0.020  1.080
 UQ  C39  C40   single  1.501  0.020  1.501
 UQ  C39  C41   single  1.503  0.020  1.503
 UQ  C40  H401  single  0.970  0.020  1.090
 UQ  C40  H402  single  0.970  0.020  1.090
 UQ  C40  H403  single  0.970  0.020  1.090
 UQ  C41  C42   single  1.539  0.020  1.539
 UQ  C41  H411  single  0.970  0.020  1.090
 UQ  C41  H412  single  0.970  0.020  1.090
 UQ  C42  C43   single  1.495  0.020  1.495
 UQ  C42  H421  single  0.970  0.020  1.090
 UQ  C42  H422  single  0.970  0.020  1.090
 UQ  C43  C44   double  1.334  0.020  1.334
 UQ  C43  H43   single  0.930  0.020  1.080
 UQ  C44  C45   single  1.501  0.020  1.501
 UQ  C44  C46   single  1.506  0.020  1.506
 UQ  C45  H451  single  0.970  0.020  1.090
 UQ  C45  H452  single  0.970  0.020  1.090
 UQ  C45  H453  single  0.970  0.020  1.090
 UQ  C46  C47   single  1.537  0.020  1.537
 UQ  C46  H461  single  0.970  0.020  1.090
 UQ  C46  H462  single  0.970  0.020  1.090
 UQ  C47  C48   single  1.498  0.020  1.498
 UQ  C47  H471  single  0.970  0.020  1.090
 UQ  C47  H472  single  0.970  0.020  1.090
 UQ  C48  C49   double  1.335  0.020  1.335
 UQ  C48  H48   single  0.930  0.020  1.080
 UQ  C49  C50   single  1.500  0.020  1.500
 UQ  C49  C51   single  1.507  0.020  1.507
 UQ  C50  H501  single  0.970  0.020  1.090
 UQ  C50  H502  single  0.970  0.020  1.090
 UQ  C50  H503  single  0.970  0.020  1.090
 UQ  C51  C52   single  1.539  0.020  1.539
 UQ  C51  H511  single  0.970  0.020  1.090
 UQ  C51  H512  single  0.970  0.020  1.090
 UQ  C52  C53   single  1.500  0.020  1.500
 UQ  C52  H521  single  0.970  0.020  1.090
 UQ  C52  H522  single  0.970  0.020  1.090
 UQ  C53  C54   double  1.335  0.020  1.335
 UQ  C53  H53   single  0.930  0.020  1.080
 UQ  C54  C55   single  1.500  0.020  1.500
 UQ  C54  C56   single  1.500  0.020  1.500
 UQ  C55  H551  single  0.970  0.020  1.090
 UQ  C55  H552  single  0.970  0.020  1.090
 UQ  C55  H553  single  0.970  0.020  1.090
 UQ  C56  H561  single  0.970  0.020  1.090
 UQ  C56  H562  single  0.970  0.020  1.090
 UQ  C56  H563  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
 UQ  O1    C1   C6    121.45  3.000
 UQ  O1    C1   C2    119.55  3.000
 UQ  C6    C1   C2    118.99  3.000
 UQ  O2    C2   C3    122.47  3.000
 UQ  O2    C2   C1    117.13  3.000
 UQ  C3    C2   C1    120.39  3.000
 UQ  O3    C3   C4    117.30  3.000
 UQ  O3    C3   C2    122.06  3.000
 UQ  C4    C3   C2    120.61  3.000
 UQ  O4    C4   C5    121.61  3.000
 UQ  O4    C4   C3    119.30  3.000
 UQ  C5    C4   C3    119.09  3.000
 UQ  CM5   C5   C6    122.24  3.000
 UQ  CM5   C5   C4    117.72  3.000
 UQ  C6    C5   C4    120.04  3.000
 UQ  C7    C6   C5    122.46  3.000
 UQ  C7    C6   C1    116.67  3.000
 UQ  C5    C6   C1    120.82  3.000
 UQ  HM53  CM5  HM52  107.07  3.000
 UQ  HM53  CM5  HM51  108.32  3.000
 UQ  HM52  CM5  HM51  107.78  3.000
 UQ  HM53  CM5  C5    110.74  3.000
 UQ  HM52  CM5  C5    110.67  3.000
 UQ  HM51  CM5  C5    112.07  3.000
 UQ  HM33  CM3  HM32  109.19  3.000
 UQ  HM33  CM3  HM31  108.87  3.000
 UQ  HM32  CM3  HM31  109.05  3.000
 UQ  HM33  CM3  O3    111.89  3.000
 UQ  HM32  CM3  O3    111.02  3.000
 UQ  HM31  CM3  O3    106.73  3.000
 UQ  HM23  CM2  HM22  109.23  3.000
 UQ  HM23  CM2  HM21  108.88  3.000
 UQ  HM22  CM2  HM21  109.07  3.000
 UQ  HM23  CM2  O2    111.73  3.000
 UQ  HM22  CM2  O2    111.07  3.000
 UQ  HM21  CM2  O2    106.79  3.000
 UQ  H72   C7   H71   106.28  3.000
 UQ  H72   C7   C8    108.91  3.000
 UQ  H71   C7   C8    111.26  3.000
 UQ  H72   C7   C6    109.20  3.000
 UQ  H71   C7   C6    109.63  3.000
 UQ  C8    C7   C6    111.41  3.000
 UQ  H8    C8   C9    118.36  3.000
 UQ  H8    C8   C7    115.63  3.000
 UQ  C9    C8   C7    125.94  3.000
 UQ  C11   C9   C10   115.58  3.000
 UQ  C11   C9   C8    123.29  3.000
 UQ  C10   C9   C8    120.99  3.000
 UQ  H103  C10  H102  106.39  3.000
 UQ  H103  C10  H101  107.90  3.000
 UQ  H102  C10  H101  108.35  3.000
 UQ  H103  C10  C9    110.76  3.000
 UQ  H102  C10  C9    111.18  3.000
 UQ  H101  C10  C9    112.04  3.000
 UQ  H112  C11  H111  105.97  3.000
 UQ  H112  C11  C12   108.79  3.000
 UQ  H111  C11  C12   109.51  3.000
 UQ  H112  C11  C9    109.58  3.000
 UQ  H111  C11  C9    111.40  3.000
 UQ  C12   C11  C9    111.40  3.000
 UQ  H122  C12  H121  105.27  3.000
 UQ  H122  C12  C13   109.13  3.000
 UQ  H121  C12  C13   111.22  3.000
 UQ  H122  C12  C11   108.69  3.000
 UQ  H121  C12  C11   109.37  3.000
 UQ  C13   C12  C11   112.84  3.000
 UQ  H13   C13  C14   117.91  3.000
 UQ  H13   C13  C12   115.34  3.000
 UQ  C14   C13  C12   126.75  3.000
 UQ  C16   C14  C15   115.35  3.000
 UQ  C16   C14  C13   123.24  3.000
 UQ  C15   C14  C13   121.34  3.000
 UQ  H153  C15  H152  108.19  3.000
 UQ  H153  C15  H151  106.84  3.000
 UQ  H152  C15  H151  107.48  3.000
 UQ  H153  C15  C14   111.37  3.000
 UQ  H152  C15  C14   111.96  3.000
 UQ  H151  C15  C14   110.77  3.000
 UQ  H162  C16  H161  106.10  3.000
 UQ  H162  C16  C17   109.15  3.000
 UQ  H161  C16  C17   108.79  3.000
 UQ  H162  C16  C14   109.53  3.000
 UQ  H161  C16  C14   111.44  3.000
 UQ  C17   C16  C14   111.65  3.000
 UQ  H172  C17  H171  105.87  3.000
 UQ  H172  C17  C18   111.57  3.000
 UQ  H171  C17  C18   109.96  3.000
 UQ  H172  C17  C16   108.19  3.000
 UQ  H171  C17  C16   108.88  3.000
 UQ  C18   C17  C16   112.14  3.000
 UQ  H18   C18  C19   117.46  3.000
 UQ  H18   C18  C17   114.95  3.000
 UQ  C19   C18  C17   127.58  3.000
 UQ  C21   C19  C20   115.21  3.000
 UQ  C21   C19  C18   123.96  3.000
 UQ  C20   C19  C18   120.83  3.000
 UQ  H203  C20  H202  106.31  3.000
 UQ  H203  C20  H201  107.69  3.000
 UQ  H202  C20  H201  108.05  3.000
 UQ  H203  C20  C19   111.63  3.000
 UQ  H202  C20  C19   110.92  3.000
 UQ  H201  C20  C19   111.98  3.000
 UQ  H212  C21  H211  105.88  3.000
 UQ  H212  C21  C22   108.48  3.000
 UQ  H211  C21  C22   108.68  3.000
 UQ  H212  C21  C19   111.41  3.000
 UQ  H211  C21  C19   108.72  3.000
 UQ  C22   C21  C19   113.36  3.000
 UQ  H222  C22  H221  106.35  3.000
 UQ  H222  C22  C23   111.73  3.000
 UQ  H221  C22  C23   109.56  3.000
 UQ  H222  C22  C21   109.01  3.000
 UQ  H221  C22  C21   109.10  3.000
 UQ  C23   C22  C21   110.96  3.000
 UQ  H23   C23  C24   117.19  3.000
 UQ  H23   C23  C22   114.29  3.000
 UQ  C24   C23  C22   128.49  3.000
 UQ  C26   C24  C25   114.99  3.000
 UQ  C26   C24  C23   120.37  3.000
 UQ  C25   C24  C23   124.63  3.000
 UQ  H253  C25  H252  106.62  3.000
 UQ  H253  C25  H251  106.84  3.000
 UQ  H252  C25  H251  107.24  3.000
 UQ  H253  C25  C24   110.98  3.000
 UQ  H252  C25  C24   110.96  3.000
 UQ  H251  C25  C24   113.82  3.000
 UQ  H262  C26  H261  106.72  3.000
 UQ  H262  C26  C27   109.28  3.000
 UQ  H261  C26  C27   108.11  3.000
 UQ  H262  C26  C24   109.60  3.000
 UQ  H261  C26  C24   109.80  3.000
 UQ  C27   C26  C24   113.12  3.000
 UQ  H272  C27  H271  105.81  3.000
 UQ  H272  C27  C28   110.36  3.000
 UQ  H271  C27  C28   111.70  3.000
 UQ  H272  C27  C26   107.86  3.000
 UQ  H271  C27  C26   109.71  3.000
 UQ  C28   C27  C26   111.19  3.000
 UQ  H28   C28  C29   117.02  3.000
 UQ  H28   C28  C27   114.37  3.000
 UQ  C29   C28  C27   128.53  3.000
 UQ  C31   C29  C30   115.13  3.000
 UQ  C31   C29  C28   119.99  3.000
 UQ  C30   C29  C28   124.83  3.000
 UQ  H303  C30  H302  107.41  3.000
 UQ  H303  C30  H301  105.99  3.000
 UQ  H302  C30  H301  107.73  3.000
 UQ  H303  C30  C29   110.22  3.000
 UQ  H302  C30  C29   113.72  3.000
 UQ  H301  C30  C29   111.39  3.000
 UQ  H312  C31  H311  106.53  3.000
 UQ  H312  C31  C32   108.77  3.000
 UQ  H311  C31  C32   108.61  3.000
 UQ  H312  C31  C29   111.11  3.000
 UQ  H311  C31  C29   110.09  3.000
 UQ  C32   C31  C29   111.56  3.000
 UQ  H322  C32  H321  105.89  3.000
 UQ  H322  C32  C33   109.55  3.000
 UQ  H321  C32  C33   111.00  3.000
 UQ  H322  C32  C31   107.63  3.000
 UQ  H321  C32  C31   110.51  3.000
 UQ  C33   C32  C31   112.02  3.000
 UQ  H33   C33  C34   117.17  3.000
 UQ  H33   C33  C32   114.86  3.000
 UQ  C34   C33  C32   127.91  3.000
 UQ  C36   C34  C35   115.71  3.000
 UQ  C36   C34  C33   119.95  3.000
 UQ  C35   C34  C33   124.28  3.000
 UQ  H353  C35  H352  107.31  3.000
 UQ  H353  C35  H351  106.48  3.000
 UQ  H352  C35  H351  107.47  3.000
 UQ  H353  C35  C34   111.38  3.000
 UQ  H352  C35  C34   113.09  3.000
 UQ  H351  C35  C34   110.79  3.000
 UQ  H362  C36  H361  106.68  3.000
 UQ  H362  C36  C37   108.64  3.000
 UQ  H361  C36  C37   108.63  3.000
 UQ  H362  C36  C34   109.98  3.000
 UQ  H361  C36  C34   109.82  3.000
 UQ  C37   C36  C34   112.87  3.000
 UQ  H372  C37  H371  105.69  3.000
 UQ  H372  C37  C38   111.60  3.000
 UQ  H371  C37  C38   108.87  3.000
 UQ  H372  C37  C36   110.25  3.000
 UQ  H371  C37  C36   108.01  3.000
 UQ  C38   C37  C36   112.13  3.000
 UQ  H38   C38  C39   117.50  3.000
 UQ  H38   C38  C37   114.34  3.000
 UQ  C39   C38  C37   128.13  3.000
 UQ  C41   C39  C40   114.90  3.000
 UQ  C41   C39  C38   124.11  3.000
 UQ  C40   C39  C38   120.98  3.000
 UQ  H403  C40  H402  106.31  3.000
 UQ  H403  C40  H401  107.54  3.000
 UQ  H402  C40  H401  107.98  3.000
 UQ  H403  C40  C39   111.62  3.000
 UQ  H402  C40  C39   110.94  3.000
 UQ  H401  C40  C39   112.18  3.000
 UQ  H412  C41  H411  106.15  3.000
 UQ  H412  C41  C42   108.77  3.000
 UQ  H411  C41  C42   108.62  3.000
 UQ  H412  C41  C39   111.07  3.000
 UQ  H411  C41  C39   108.84  3.000
 UQ  C42   C41  C39   113.13  3.000
 UQ  H422  C42  H421  105.90  3.000
 UQ  H422  C42  C43   109.12  3.000
 UQ  H421  C42  C43   111.62  3.000
 UQ  H422  C42  C41   107.95  3.000
 UQ  H421  C42  C41   110.01  3.000
 UQ  C43   C42  C41   111.99  3.000
 UQ  H43   C43  C44   117.59  3.000
 UQ  H43   C43  C42   114.82  3.000
 UQ  C44   C43  C42   127.58  3.000
 UQ  C46   C44  C45   115.08  3.000
 UQ  C46   C44  C43   123.69  3.000
 UQ  C45   C44  C43   121.20  3.000
 UQ  H453  C45  H452  107.83  3.000
 UQ  H453  C45  H451  106.28  3.000
 UQ  H452  C45  H451  108.06  3.000
 UQ  H453  C45  C44   111.45  3.000
 UQ  H452  C45  C44   112.15  3.000
 UQ  H451  C45  C44   110.82  3.000
 UQ  H462  C46  H461  106.16  3.000
 UQ  H462  C46  C47   108.58  3.000
 UQ  H461  C46  C47   109.17  3.000
 UQ  H462  C46  C44   109.43  3.000
 UQ  H461  C46  C44   111.41  3.000
 UQ  C47   C46  C44   111.89  3.000
 UQ  H472  C47  H471  105.91  3.000
 UQ  H472  C47  C48   111.19  3.000
 UQ  H471  C47  C48   109.36  3.000
 UQ  H472  C47  C46   109.27  3.000
 UQ  H471  C47  C46   108.39  3.000
 UQ  C48   C47  C46   112.47  3.000
 UQ  H48   C48  C49   118.15  3.000
 UQ  H48   C48  C47   115.48  3.000
 UQ  C49   C48  C47   126.35  3.000
 UQ  C51   C49  C50   115.40  3.000
 UQ  C51   C49  C48   122.95  3.000
 UQ  C50   C49  C48   121.63  3.000
 UQ  H503  C50  H502  108.09  3.000
 UQ  H503  C50  H501  107.81  3.000
 UQ  H502  C50  H501  106.33  3.000
 UQ  H503  C50  C49   112.22  3.000
 UQ  H502  C50  C49   111.00  3.000
 UQ  H501  C50  C49   111.15  3.000
 UQ  H512  C51  H511  105.99  3.000
 UQ  H512  C51  C52   108.53  3.000
 UQ  H511  C51  C52   108.92  3.000
 UQ  H512  C51  C49   111.31  3.000
 UQ  H511  C51  C49   109.42  3.000
 UQ  C52   C51  C49   112.45  3.000
 UQ  H522  C52  H521  106.12  3.000
 UQ  H522  C52  C53   111.23  3.000
 UQ  H521  C52  C53   109.38  3.000
 UQ  H522  C52  C51   108.64  3.000
 UQ  H521  C52  C51   109.35  3.000
 UQ  C53   C52  C51   111.95  3.000
 UQ  H53   C53  C54   117.78  3.000
 UQ  H53   C53  C52   115.79  3.000
 UQ  C54   C53  C52   126.37  3.000
 UQ  C56   C54  C55   114.65  3.000
 UQ  C56   C54  C53   123.88  3.000
 UQ  C55   C54  C53   121.46  3.000
 UQ  H553  C55  H552  106.39  3.000
 UQ  H553  C55  H551  107.96  3.000
 UQ  H552  C55  H551  107.99  3.000
 UQ  H553  C55  C54   111.01  3.000
 UQ  H552  C55  C54   111.04  3.000
 UQ  H551  C55  C54   112.20  3.000
 UQ  H563  C56  H562  107.58  3.000
 UQ  H563  C56  H561  107.80  3.000
 UQ  H562  C56  H561  106.38  3.000
 UQ  H563  C56  C54   113.43  3.000
 UQ  H562  C56  C54   110.38  3.000
 UQ  H561  C56  C54   110.97  3.000
 UQ  CM2   O2   C2    114.95  3.000
 UQ  CM3   O3   C3    115.34  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
 UQ  Var_01  C8    C7   C6   C1    -92.16  30.0  3
 UQ  Var_02  HM51  CM5  C5   C4      6.98  30.0  3
 UQ  Var_03  C9    C8   C7   C6   -137.51  30.0  3
 UQ  Var_04  HM21  CM2  O2   C2   -177.81  30.0  3
 UQ  Var_05  HM31  CM3  O3   C3   -179.35  30.0  3
 UQ  Var_06  C10   C9   C8   C7   -175.84   0.0  2
 UQ  Var_07  C15   C14  C13  C12   177.81   0.0  2
 UQ  Var_08  C20   C19  C18  C17  -179.01   0.0  2
 UQ  Var_09  C25   C24  C23  C22    -1.93   0.0  2
 UQ  Var_10  C30   C29  C28  C27    -4.59   0.0  2
 UQ  Var_11  C35   C34  C33  C32     1.75   0.0  2
 UQ  Var_12  C40   C39  C38  C37  -179.30   0.0  2
 UQ  Var_13  C45   C44  C43  C42  -179.49   0.0  2
 UQ  Var_14  C50   C49  C48  C47   179.92   0.0  2
 UQ  Var_15  C55   C54  C53  C52   178.30   0.0  2
 UQ  Var_16  C12   C11  C9   C8    -81.83  30.0  3
 UQ  Var_17  C13   C12  C11  C9   -176.76  30.0  3
 UQ  Var_18  C14   C13  C12  C11   113.65  30.0  3
 UQ  Var_19  C17   C16  C14  C13    91.96  30.0  3
 UQ  Var_20  C18   C17  C16  C14   179.98  30.0  3
 UQ  Var_21  C19   C18  C17  C16   125.53  30.0  3
 UQ  Var_22  C22   C21  C19  C18  -101.33  30.0  3
 UQ  Var_23  C23   C22  C21  C19  -177.46  30.0  3
 UQ  Var_24  C24   C23  C22  C21  -123.30  30.0  3
 UQ  Var_25  C27   C26  C24  C23  -122.17  30.0  3
 UQ  Var_26  C28   C27  C26  C24    52.96  30.0  3
 UQ  Var_27  C29   C28  C27  C26  -129.22  30.0  3
 UQ  Var_28  C32   C31  C29  C28  -100.45  30.0  3
 UQ  Var_29  C33   C32  C31  C29   173.31  30.0  3
 UQ  Var_30  C34   C33  C32  C31   101.36  30.0  3
 UQ  Var_31  C37   C36  C34  C33   101.22  30.0  3
 UQ  Var_32  C38   C37  C36  C34   -66.96  30.0  3
 UQ  Var_33  C39   C38  C37  C36   112.53  30.0  3
 UQ  Var_34  C42   C41  C39  C38   103.10  30.0  3
 UQ  Var_35  C43   C42  C41  C39   -67.58  30.0  3
 UQ  Var_36  C44   C43  C42  C41   117.02  30.0  3
 UQ  Var_37  C47   C46  C44  C43    91.20  30.0  3
 UQ  Var_38  C48   C47  C46  C44   177.64  30.0  3
 UQ  Var_39  C49   C48  C47  C46   -98.67  30.0  3
 UQ  Var_40  C52   C51  C49  C48   -91.30  30.0  3
 UQ  Var_41  C53   C52  C51  C49  -175.50  30.0  3
 UQ  Var_42  C54   C53  C52  C51   -86.61  30.0  3
 UQ  Var_43  H101  C10  C9   C8      1.53  30.0  3
 UQ  Var_44  H151  C15  C14  C13  -118.12  30.0  3
 UQ  Var_45  H201  C20  C19  C18     0.61  30.0  3
 UQ  Var_46  H251  C25  C24  C23   -13.83  30.0  3
 UQ  Var_47  H301  C30  C29  C28   125.90  30.0  3
 UQ  Var_48  H351  C35  C34  C33   131.59  30.0  3
 UQ  Var_49  H401  C40  C39  C38    -1.04  30.0  3
 UQ  Var_50  H451  C45  C44  C43   118.61  30.0  3
 UQ  Var_51  H501  C50  C49  C48   123.63  30.0  3
 UQ  Var_52  H551  C55  C54  C53    -0.24  30.0  3
 UQ  Var_53  H561  C56  C54  C53  -125.40  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
 UQ  plan-1   C1   0.020
 UQ  plan-1   C2   0.020
 UQ  plan-1   C3   0.020
 UQ  plan-1   C4   0.020
 UQ  plan-1   C5   0.020
 UQ  plan-1   C6   0.020
 UQ  plan-1   CM5  0.020
 UQ  plan-1   C7   0.020
 UQ  plan-1   O2   0.020
 UQ  plan-1   O3   0.020
 UQ  plan-1   O4   0.020
 UQ  plan-1   O1   0.020
 UQ  plan-2   C27  0.020
 UQ  plan-2   C28  0.020
 UQ  plan-2   C29  0.020
 UQ  plan-2   C30  0.020
 UQ  plan-2   C31  0.020
 UQ  plan-2   H28  0.020
 UQ  plan-3   C32  0.020
 UQ  plan-3   C33  0.020
 UQ  plan-3   C34  0.020
 UQ  plan-3   C35  0.020
 UQ  plan-3   C36  0.020
 UQ  plan-3   H33  0.020
 UQ  plan-4   C37  0.020
 UQ  plan-4   C38  0.020
 UQ  plan-4   C39  0.020
 UQ  plan-4   C40  0.020
 UQ  plan-4   C41  0.020
 UQ  plan-4   H38  0.020
 UQ  plan-5   C42  0.020
 UQ  plan-5   C43  0.020
 UQ  plan-5   C44  0.020
 UQ  plan-5   C45  0.020
 UQ  plan-5   C46  0.020
 UQ  plan-5   H43  0.020
 UQ  plan-6   C47  0.020
 UQ  plan-6   C48  0.020
 UQ  plan-6   C49  0.020
 UQ  plan-6   C50  0.020
 UQ  plan-6   C51  0.020
 UQ  plan-6   H48  0.020
 UQ  plan-7   C52  0.020
 UQ  plan-7   C53  0.020
 UQ  plan-7   C54  0.020
 UQ  plan-7   C55  0.020
 UQ  plan-7   C56  0.020
 UQ  plan-7   H53  0.020
 UQ  plan-8   C7   0.020
 UQ  plan-8   C8   0.020
 UQ  plan-8   C9   0.020
 UQ  plan-8   C10  0.020
 UQ  plan-8   C11  0.020
 UQ  plan-8   H8   0.020
 UQ  plan-9   C12  0.020
 UQ  plan-9   C13  0.020
 UQ  plan-9   C14  0.020
 UQ  plan-9   C15  0.020
 UQ  plan-9   C16  0.020
 UQ  plan-9   H13  0.020
 UQ  plan-10  C17  0.020
 UQ  plan-10  C18  0.020
 UQ  plan-10  C19  0.020
 UQ  plan-10  C20  0.020
 UQ  plan-10  C21  0.020
 UQ  plan-10  H18  0.020
 UQ  plan-11  C22  0.020
 UQ  plan-11  C23  0.020
 UQ  plan-11  C24  0.020
 UQ  plan-11  C25  0.020
 UQ  plan-11  C26  0.020
 UQ  plan-11  H23  0.020

