# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 17:43:51 2020
#   Inital geometry file: a 243 line input string
#   Ligand name: 2-[(2E,6E,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c(O)c1OC
#
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
 UQ6  UQ6  2-[(2E,6E,10Z,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-5,6-dimethoxy-3-methylbenzene-1,4-diol  ligand  103  43  .  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_UQ6
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
 UQ6  C1    C  CR6   0  -0.093   1.7238  -2.0389   3.3409
 UQ6  C1M   C  CH3   0  -0.744   1.6121  -3.5273   3.5304
 UQ6  C2    C  CR6   0   0.271   0.9032  -1.1828   4.0771
 UQ6  O2    O  OH1   0  -0.647   0.0269  -1.7010   4.9701
 UQ6  C3    C  CR6   0   0.177   0.9913   0.1992   3.9078
 UQ6  C4    C  CR6   0   0.212   1.8725   0.7407   2.9824
 UQ6  C5    C  CR6   0   0.226   2.6913  -0.1072   2.2406
 UQ6  O5    O  OH1   0  -0.639   3.5401   0.4739   1.3525
 UQ6  C6    C  CR6   0  -0.022   2.6499  -1.4886   2.4441
 UQ6  O3    O  O2    0  -0.492   0.1656   1.0047   4.6313
 UQ6  C3M   C  CH3   0  -0.414   0.7364   1.5002   5.8363
 UQ6  O4    O  O2    0  -0.482   1.9403   2.0878   2.8173
 UQ6  C4M   C  CH3   0  -0.409   1.0537   2.5884   1.8273
 UQ6  C7    C  CH2   0  -0.600   3.6079  -2.3541   1.6547
 UQ6  C8    C  C1    0  -0.267   3.2718  -2.3411   0.1897
 UQ6  C9    C  C     0   0.057   4.0600  -2.0155  -0.8426
 UQ6  C10   C  CH3   0  -0.732   5.5066  -1.6324  -0.7316
 UQ6  C11   C  CH2   0  -0.484   3.4854  -1.9952  -2.2347
 UQ6  C12   C  CH2   0  -0.488   3.1316  -0.5736  -2.6990
 UQ6  C13   C  C1    0  -0.254   2.3820  -0.5836  -3.9929
 UQ6  C14   C  C     0   0.098   2.6734   0.0341  -5.1407
 UQ6  C15   C  CH3   0  -0.729   3.8808   0.8927  -5.3724
 UQ6  C16   C  CH2   0  -0.485   1.7130  -0.0663  -6.2972
 UQ6  C17   C  CH2   0  -0.493   0.8502   1.1986  -6.4530
 UQ6  C18   C  C1    0  -0.277  -0.2368   1.0307  -7.4742
 UQ6  C19   C  C     0   0.116  -1.4587   0.5546  -7.2211
 UQ6  C20   C  CH3   0  -0.717  -2.4947   0.4207  -8.2975
 UQ6  C21   C  CH2   0  -0.509  -1.8946   0.1502  -5.8367
 UQ6  C22   C  CH2   0  -0.487  -2.5741   1.2973  -5.0691
 UQ6  C23   C  C1    0  -0.278  -2.8372   0.9236  -3.6433
 UQ6  C24   C  C     0   0.117  -3.9859   0.5237  -3.0914
 UQ6  C25   C  CH3   0  -0.731  -5.2782   0.3804  -3.8401
 UQ6  C26   C  CH2   0  -0.480  -4.0350   0.1798  -1.6261
 UQ6  C27   C  CH2   0  -0.492  -4.8705   1.1667  -0.7947
 UQ6  C28   C  C1    0  -0.263  -4.8479   0.8115   0.6587
 UQ6  C29   C  C     0   0.105  -4.2566   1.4694   1.6596
 UQ6  C30   C  CH3   0  -0.732  -3.5082   2.7612   1.5032
 UQ6  C31   C  CH2   0  -0.479  -4.2965   0.9160   3.0605
 UQ6  C32   C  CH2   0  -0.493  -2.9393   0.3572   3.5175
 UQ6  C33   C  C1    0  -0.270  -2.9613  -0.0760   4.9505
 UQ6  C34   C  C     0   0.053  -3.1185  -1.3173   5.4250
 UQ6  C35   C  CH3   0  -0.701  -3.1537  -1.5810   6.9028
 UQ6  C36   C  CH3   0  -0.710  -3.2786  -2.5392   4.5708
 UQ6  H1M1  H  HCH3  0   0.242   1.5551  -4.0497   2.5748
 UQ6  H1M2  H  HCH3  0   0.247   2.4744  -3.9318   4.0648
 UQ6  H1M3  H  HCH3  0   0.260   0.7243  -3.7954   4.0973
 UQ6  HO2   H  HOH1  0   0.476  -0.6938  -1.0726   5.1294
 UQ6  HO5   H  HOH1  0   0.468   3.6329  -0.1015   0.5815
 UQ6  H3M1  H  HCH3  0   0.240  -0.0507   2.0301   6.3689
 UQ6  H3M2  H  HCH3  0   0.222   1.1059   0.6907   6.4711
 UQ6  H3M3  H  HCH3  0   0.229   1.5558   2.1936   5.6361
 UQ6  H4M1  H  HCH3  0   0.239   1.1627   3.6713   1.8134
 UQ6  H4M2  H  HCH3  0   0.222   1.2925   2.1980   0.8350
 UQ6  H4M3  H  HCH3  0   0.215   0.0130   2.3443   2.0578
 UQ6  H71   H  HCH2  0   0.271   4.6335  -2.0219   1.8325
 UQ6  H72   H  HCH2  0   0.278   3.5714  -3.3811   2.0194
 UQ6  H8    H  H     0   0.242   2.2436  -2.6173  -0.0338
 UQ6  H101  H  HCH3  0   0.243   5.8567  -1.5351   0.2943
 UQ6  H102  H  HCH3  0   0.255   6.1296  -2.3863  -1.2187
 UQ6  H103  H  HCH3  0   0.245   5.7092  -0.6883  -1.2419
 UQ6  H111  H  HCH2  0   0.237   4.1941  -2.4367  -2.9418
 UQ6  H112  H  HCH2  0   0.241   2.5832  -2.6111  -2.2687
 UQ6  H121  H  HCH2  0   0.231   2.4955  -0.1164  -1.9317
 UQ6  H122  H  HCH2  0   0.238   4.0325   0.0398  -2.7538
 UQ6  H13   H  H     0   0.219   1.4689  -1.1774  -3.9697
 UQ6  H151  H  HCH3  0   0.240   4.5645   0.9135  -4.5268
 UQ6  H152  H  HCH3  0   0.235   4.4375   0.5388  -6.2435
 UQ6  H153  H  HCH3  0   0.239   3.5946   1.9251  -5.5876
 UQ6  H161  H  HCH2  0   0.231   2.2541  -0.2479  -7.2315
 UQ6  H162  H  HCH2  0   0.235   1.0485  -0.9215  -6.1505
 UQ6  H171  H  HCH2  0   0.234   0.4273   1.4500  -5.4773
 UQ6  H172  H  HCH2  0   0.238   1.4829   2.0435  -6.7346
 UQ6  H18   H  H     0   0.223   0.0122   1.2994  -8.4974
 UQ6  H201  H  HCH3  0   0.236  -2.1436   0.8070  -9.2543
 UQ6  H202  H  HCH3  0   0.234  -2.7816  -0.6244  -8.4391
 UQ6  H203  H  HCH3  0   0.231  -3.4098   0.9579  -8.0340
 UQ6  H211  H  HCH2  0   0.239  -2.5957  -0.6871  -5.8997
 UQ6  H212  H  HCH2  0   0.237  -1.0464  -0.2128  -5.2511
 UQ6  H221  H  HCH2  0   0.237  -1.9106   2.1670  -5.0866
 UQ6  H222  H  HCH2  0   0.237  -3.4874   1.5992  -5.5852
 UQ6  H23   H  H     0   0.221  -1.9618   0.9573  -2.9977
 UQ6  H251  H  HCH3  0   0.240  -5.1823   0.5865  -4.9045
 UQ6  H252  H  HCH3  0   0.235  -5.6663  -0.6358  -3.7319
 UQ6  H253  H  HCH3  0   0.240  -6.0480   1.0454  -3.4412
 UQ6  H261  H  HCH2  0   0.225  -4.4473  -0.8276  -1.4971
 UQ6  H262  H  HCH2  0   0.234  -3.0205   0.1553  -1.2208
 UQ6  H271  H  HCH2  0   0.236  -4.4979   2.1777  -0.9691
 UQ6  H272  H  HCH2  0   0.233  -5.9063   1.1541  -1.1469
 UQ6  H28   H  H     0   0.220  -5.3585  -0.1170   0.9082
 UQ6  H301  H  HCH3  0   0.243  -3.5066   3.1386   0.4831
 UQ6  H302  H  HCH3  0   0.236  -3.9392   3.5348   2.1435
 UQ6  H303  H  HCH3  0   0.234  -2.4650   2.6546   1.8109
 UQ6  H311  H  HCH2  0   0.226  -4.6086   1.7025   3.7571
 UQ6  H312  H  HCH2  0   0.235  -5.0441   0.1219   3.1309
 UQ6  H321  H  HCH2  0   0.233  -2.6535  -0.4602   2.8526
 UQ6  H322  H  HCH2  0   0.242  -2.1708   1.1242   3.4050
 UQ6  H33   H  H     0   0.226  -2.8819   0.7295   5.6767
 UQ6  H351  H  HCH3  0   0.235  -4.1119  -2.0161   7.1975
 UQ6  H352  H  HCH3  0   0.231  -2.3853  -2.3029   7.1913
 UQ6  H353  H  HCH3  0   0.238  -3.0012  -0.6733   7.4859
 UQ6  H361  H  HCH3  0   0.238  -3.2326  -2.3341   3.5033
 UQ6  H362  H  HCH3  0   0.236  -2.5062  -3.2760   4.8030
 UQ6  H363  H  HCH3  0   0.237  -4.2385  -3.0195   4.7756

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
 UQ6  C1   C1M   single    1.505  0.020  1.505
 UQ6  C1   C2    aromatic  1.396  0.020  1.396
 UQ6  C1   C6    aromatic  1.402  0.020  1.402
 UQ6  C1M  H1M1  single    0.970  0.020  1.090
 UQ6  C1M  H1M2  single    0.970  0.020  1.090
 UQ6  C1M  H1M3  single    0.970  0.020  1.090
 UQ6  C2   O2    single    1.354  0.020  1.354
 UQ6  C2   C3    aromatic  1.395  0.020  1.395
 UQ6  O2   HO2   single    0.850  0.020  0.980
 UQ6  C3   C4    aromatic  1.388  0.020  1.388
 UQ6  C3   O3    single    1.362  0.020  1.362
 UQ6  C4   C5    aromatic  1.393  0.020  1.393
 UQ6  C4   O4    single    1.359  0.020  1.359
 UQ6  C5   O5    single    1.359  0.020  1.359
 UQ6  C5   C6    aromatic  1.397  0.020  1.397
 UQ6  O5   HO5   single    0.850  0.020  0.980
 UQ6  C6   C7    single    1.513  0.020  1.513
 UQ6  O3   C3M   single    1.422  0.020  1.422
 UQ6  C3M  H3M1  single    0.970  0.020  1.090
 UQ6  C3M  H3M2  single    0.970  0.020  1.090
 UQ6  C3M  H3M3  single    0.970  0.020  1.090
 UQ6  O4   C4M   single    1.420  0.020  1.420
 UQ6  C4M  H4M1  single    0.970  0.020  1.090
 UQ6  C4M  H4M2  single    0.970  0.020  1.090
 UQ6  C4M  H4M3  single    0.970  0.020  1.090
 UQ6  C7   C8    single    1.503  0.020  1.503
 UQ6  C7   H71   single    0.970  0.020  1.090
 UQ6  C7   H72   single    0.970  0.020  1.090
 UQ6  C8   C9    double    1.339  0.020  1.339
 UQ6  C8   H8    single    0.930  0.020  1.080
 UQ6  C9   C10   single    1.501  0.020  1.501
 UQ6  C9   C11   single    1.506  0.020  1.506
 UQ6  C10  H101  single    0.970  0.020  1.090
 UQ6  C10  H102  single    0.970  0.020  1.090
 UQ6  C10  H103  single    0.970  0.020  1.090
 UQ6  C11  C12   single    1.537  0.020  1.537
 UQ6  C11  H111  single    0.970  0.020  1.090
 UQ6  C11  H112  single    0.970  0.020  1.090
 UQ6  C12  C13   single    1.495  0.020  1.495
 UQ6  C12  H121  single    0.970  0.020  1.090
 UQ6  C12  H122  single    0.970  0.020  1.090
 UQ6  C13  C14   double    1.336  0.020  1.336
 UQ6  C13  H13   single    0.930  0.020  1.080
 UQ6  C14  C15   single    1.500  0.020  1.500
 UQ6  C14  C16   single    1.507  0.020  1.507
 UQ6  C15  H151  single    0.970  0.020  1.090
 UQ6  C15  H152  single    0.970  0.020  1.090
 UQ6  C15  H153  single    0.970  0.020  1.090
 UQ6  C16  C17   single    1.539  0.020  1.539
 UQ6  C16  H161  single    0.970  0.020  1.090
 UQ6  C16  H162  single    0.970  0.020  1.090
 UQ6  C17  C18   single    1.501  0.020  1.501
 UQ6  C17  H171  single    0.970  0.020  1.090
 UQ6  C17  H172  single    0.970  0.020  1.090
 UQ6  C18  C19   double    1.336  0.020  1.336
 UQ6  C18  H18   single    0.930  0.020  1.080
 UQ6  C19  C20   single    1.500  0.020  1.500
 UQ6  C19  C21   single    1.507  0.020  1.507
 UQ6  C20  H201  single    0.970  0.020  1.090
 UQ6  C20  H202  single    0.970  0.020  1.090
 UQ6  C20  H203  single    0.970  0.020  1.090
 UQ6  C21  C22   single    1.538  0.020  1.538
 UQ6  C21  H211  single    0.970  0.020  1.090
 UQ6  C21  H212  single    0.970  0.020  1.090
 UQ6  C22  C23   single    1.497  0.020  1.497
 UQ6  C22  H221  single    0.970  0.020  1.090
 UQ6  C22  H222  single    0.970  0.020  1.090
 UQ6  C23  C24   double    1.336  0.020  1.336
 UQ6  C23  H23   single    0.930  0.020  1.080
 UQ6  C24  C25   single    1.500  0.020  1.500
 UQ6  C24  C26   single    1.506  0.020  1.506
 UQ6  C25  H251  single    0.970  0.020  1.090
 UQ6  C25  H252  single    0.970  0.020  1.090
 UQ6  C25  H253  single    0.970  0.020  1.090
 UQ6  C26  C27   single    1.537  0.020  1.537
 UQ6  C26  H261  single    0.970  0.020  1.090
 UQ6  C26  H262  single    0.970  0.020  1.090
 UQ6  C27  C28   single    1.496  0.020  1.496
 UQ6  C27  H271  single    0.970  0.020  1.090
 UQ6  C27  H272  single    0.970  0.020  1.090
 UQ6  C28  C29   double    1.336  0.020  1.336
 UQ6  C28  H28   single    0.930  0.020  1.080
 UQ6  C29  C30   single    1.501  0.020  1.501
 UQ6  C29  C31   single    1.507  0.020  1.507
 UQ6  C30  H301  single    0.970  0.020  1.090
 UQ6  C30  H302  single    0.970  0.020  1.090
 UQ6  C30  H303  single    0.970  0.020  1.090
 UQ6  C31  C32   single    1.537  0.020  1.537
 UQ6  C31  H311  single    0.970  0.020  1.090
 UQ6  C31  H312  single    0.970  0.020  1.090
 UQ6  C32  C33   single    1.497  0.020  1.497
 UQ6  C32  H321  single    0.970  0.020  1.090
 UQ6  C32  H322  single    0.970  0.020  1.090
 UQ6  C33  C34   double    1.338  0.020  1.338
 UQ6  C33  H33   single    0.930  0.020  1.080
 UQ6  C34  C35   single    1.502  0.020  1.502
 UQ6  C34  C36   single    1.500  0.020  1.500
 UQ6  C35  H351  single    0.970  0.020  1.090
 UQ6  C35  H352  single    0.970  0.020  1.090
 UQ6  C35  H353  single    0.970  0.020  1.090
 UQ6  C36  H361  single    0.970  0.020  1.090
 UQ6  C36  H362  single    0.970  0.020  1.090
 UQ6  C36  H363  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
 UQ6  C6    C1   C2    119.01  3.000
 UQ6  C6    C1   C1M   121.20  3.000
 UQ6  C2    C1   C1M   119.78  3.000
 UQ6  H1M3  C1M  H1M2  107.36  3.000
 UQ6  H1M3  C1M  H1M1  107.23  3.000
 UQ6  H1M2  C1M  H1M1  107.01  3.000
 UQ6  H1M3  C1M  C1    111.74  3.000
 UQ6  H1M2  C1M  C1    111.68  3.000
 UQ6  H1M1  C1M  C1    111.55  3.000
 UQ6  C3    C2   O2    119.99  3.000
 UQ6  C3    C2   C1    120.43  3.000
 UQ6  O2    C2   C1    119.57  3.000
 UQ6  HO2   O2   C2    109.96  3.000
 UQ6  O3    C3   C4    120.57  3.000
 UQ6  O3    C3   C2    118.90  3.000
 UQ6  C4    C3   C2    120.49  3.000
 UQ6  O4    C4   C5    120.63  3.000
 UQ6  O4    C4   C3    119.96  3.000
 UQ6  C5    C4   C3    119.40  3.000
 UQ6  C6    C5   O5    122.45  3.000
 UQ6  C6    C5   C4    120.46  3.000
 UQ6  O5    C5   C4    117.06  3.000
 UQ6  HO5   O5   C5    109.07  3.000
 UQ6  C7    C6   C5    118.08  3.000
 UQ6  C7    C6   C1    121.83  3.000
 UQ6  C5    C6   C1    120.07  3.000
 UQ6  C3M   O3   C3    114.38  3.000
 UQ6  H3M3  C3M  H3M2  108.85  3.000
 UQ6  H3M3  C3M  H3M1  108.86  3.000
 UQ6  H3M2  C3M  H3M1  108.71  3.000
 UQ6  H3M3  C3M  O3    111.54  3.000
 UQ6  H3M2  C3M  O3    111.69  3.000
 UQ6  H3M1  C3M  O3    107.10  3.000
 UQ6  C4M   O4   C4    113.76  3.000
 UQ6  H4M3  C4M  H4M2  108.64  3.000
 UQ6  H4M3  C4M  H4M1  108.67  3.000
 UQ6  H4M2  C4M  H4M1  108.78  3.000
 UQ6  H4M3  C4M  O4    111.63  3.000
 UQ6  H4M2  C4M  O4    111.76  3.000
 UQ6  H4M1  C4M  O4    107.28  3.000
 UQ6  H72   C7   H71   105.27  3.000
 UQ6  H72   C7   C8    109.06  3.000
 UQ6  H71   C7   C8    111.46  3.000
 UQ6  H72   C7   C6    110.06  3.000
 UQ6  H71   C7   C6    109.60  3.000
 UQ6  C8    C7   C6    111.22  3.000
 UQ6  H8    C8   C9    117.37  3.000
 UQ6  H8    C8   C7    114.17  3.000
 UQ6  C9    C8   C7    128.45  3.000
 UQ6  C11   C9   C10   115.64  3.000
 UQ6  C11   C9   C8    119.42  3.000
 UQ6  C10   C9   C8    124.93  3.000
 UQ6  H103  C10  H102  106.40  3.000
 UQ6  H103  C10  H101  107.67  3.000
 UQ6  H102  C10  H101  107.37  3.000
 UQ6  H103  C10  C9    111.40  3.000
 UQ6  H102  C10  C9    109.92  3.000
 UQ6  H101  C10  C9    113.74  3.000
 UQ6  H112  C11  H111  106.69  3.000
 UQ6  H112  C11  C12   108.78  3.000
 UQ6  H111  C11  C12   109.10  3.000
 UQ6  H112  C11  C9    109.64  3.000
 UQ6  H111  C11  C9    110.17  3.000
 UQ6  C12   C11  C9    112.30  3.000
 UQ6  H122  C12  H121  106.24  3.000
 UQ6  H122  C12  C13   111.97  3.000
 UQ6  H121  C12  C13   108.51  3.000
 UQ6  H122  C12  C11   110.19  3.000
 UQ6  H121  C12  C11   107.93  3.000
 UQ6  C13   C12  C11   111.75  3.000
 UQ6  H13   C13  C14   116.95  3.000
 UQ6  H13   C13  C12   113.91  3.000
 UQ6  C14   C13  C12   129.13  3.000
 UQ6  C16   C14  C15   115.64  3.000
 UQ6  C16   C14  C13   119.33  3.000
 UQ6  C15   C14  C13   124.98  3.000
 UQ6  H153  C15  H152  106.40  3.000
 UQ6  H153  C15  H151  107.43  3.000
 UQ6  H152  C15  H151  107.80  3.000
 UQ6  H153  C15  C14   111.13  3.000
 UQ6  H152  C15  C14   110.37  3.000
 UQ6  H151  C15  C14   113.39  3.000
 UQ6  H162  C16  H161  106.58  3.000
 UQ6  H162  C16  C17   108.42  3.000
 UQ6  H161  C16  C17   109.09  3.000
 UQ6  H162  C16  C14   109.67  3.000
 UQ6  H161  C16  C14   110.55  3.000
 UQ6  C17   C16  C14   112.35  3.000
 UQ6  H172  C17  H171  106.05  3.000
 UQ6  H172  C17  C18   109.31  3.000
 UQ6  H171  C17  C18   110.67  3.000
 UQ6  H172  C17  C16   109.70  3.000
 UQ6  H171  C17  C16   108.40  3.000
 UQ6  C18   C17  C16   112.51  3.000
 UQ6  H18   C18  C19   118.43  3.000
 UQ6  H18   C18  C17   116.55  3.000
 UQ6  C19   C18  C17   125.00  3.000
 UQ6  C21   C19  C20   115.83  3.000
 UQ6  C21   C19  C18   122.31  3.000
 UQ6  C20   C19  C18   121.85  3.000
 UQ6  H203  C20  H202  106.33  3.000
 UQ6  H203  C20  H201  107.88  3.000
 UQ6  H202  C20  H201  108.05  3.000
 UQ6  H203  C20  C19   111.18  3.000
 UQ6  H202  C20  C19   111.07  3.000
 UQ6  H201  C20  C19   112.08  3.000
 UQ6  H212  C21  H211  105.91  3.000
 UQ6  H212  C21  C22   108.85  3.000
 UQ6  H211  C21  C22   108.45  3.000
 UQ6  H212  C21  C19   110.91  3.000
 UQ6  H211  C21  C19   109.75  3.000
 UQ6  C22   C21  C19   112.71  3.000
 UQ6  H222  C22  H221  106.26  3.000
 UQ6  H222  C22  C23   111.85  3.000
 UQ6  H221  C22  C23   108.67  3.000
 UQ6  H222  C22  C21   109.87  3.000
 UQ6  H221  C22  C21   108.48  3.000
 UQ6  C23   C22  C21   111.51  3.000
 UQ6  H23   C23  C24   117.13  3.000
 UQ6  H23   C23  C22   114.57  3.000
 UQ6  C24   C23  C22   128.27  3.000
 UQ6  C26   C24  C25   115.82  3.000
 UQ6  C26   C24  C23   119.90  3.000
 UQ6  C25   C24  C23   124.28  3.000
 UQ6  H253  C25  H252  106.24  3.000
 UQ6  H253  C25  H251  107.69  3.000
 UQ6  H252  C25  H251  107.71  3.000
 UQ6  H253  C25  C24   111.50  3.000
 UQ6  H252  C25  C24   110.19  3.000
 UQ6  H251  C25  C24   113.20  3.000
 UQ6  H262  C26  H261  106.55  3.000
 UQ6  H262  C26  C27   108.57  3.000
 UQ6  H261  C26  C27   108.78  3.000
 UQ6  H262  C26  C24   109.62  3.000
 UQ6  H261  C26  C24   109.67  3.000
 UQ6  C27   C26  C24   113.41  3.000
 UQ6  H272  C27  H271  106.40  3.000
 UQ6  H272  C27  C28   108.92  3.000
 UQ6  H271  C27  C28   111.71  3.000
 UQ6  H272  C27  C26   109.46  3.000
 UQ6  H271  C27  C26   108.83  3.000
 UQ6  C28   C27  C26   111.39  3.000
 UQ6  H28   C28  C29   117.13  3.000
 UQ6  H28   C28  C27   114.71  3.000
 UQ6  C29   C28  C27   128.14  3.000
 UQ6  C31   C29  C30   115.22  3.000
 UQ6  C31   C29  C28   120.27  3.000
 UQ6  C30   C29  C28   124.51  3.000
 UQ6  H303  C30  H302  106.30  3.000
 UQ6  H303  C30  H301  107.25  3.000
 UQ6  H302  C30  H301  107.73  3.000
 UQ6  H303  C30  C29   111.27  3.000
 UQ6  H302  C30  C29   110.58  3.000
 UQ6  H301  C30  C29   113.39  3.000
 UQ6  H312  C31  H311  106.60  3.000
 UQ6  H312  C31  C32   108.71  3.000
 UQ6  H311  C31  C32   108.86  3.000
 UQ6  H312  C31  C29   110.17  3.000
 UQ6  H311  C31  C29   109.57  3.000
 UQ6  C32   C31  C29   112.74  3.000
 UQ6  H322  C32  H321  106.20  3.000
 UQ6  H322  C32  C33   108.20  3.000
 UQ6  H321  C32  C33   111.72  3.000
 UQ6  H322  C32  C31   109.60  3.000
 UQ6  H321  C32  C31   108.80  3.000
 UQ6  C33   C32  C31   112.13  3.000
 UQ6  H33   C33  C34   117.32  3.000
 UQ6  H33   C33  C32   115.07  3.000
 UQ6  C34   C33  C32   127.56  3.000
 UQ6  C36   C34  C35   114.52  3.000
 UQ6  C36   C34  C33   124.51  3.000
 UQ6  C35   C34  C33   120.97  3.000
 UQ6  H353  C35  H352  108.09  3.000
 UQ6  H353  C35  H351  108.06  3.000
 UQ6  H352  C35  H351  106.39  3.000
 UQ6  H353  C35  C34   112.16  3.000
 UQ6  H352  C35  C34   111.06  3.000
 UQ6  H351  C35  C34   110.85  3.000
 UQ6  H363  C36  H362  106.55  3.000
 UQ6  H363  C36  H361  107.70  3.000
 UQ6  H362  C36  H361  107.81  3.000
 UQ6  H363  C36  C34   110.19  3.000
 UQ6  H362  C36  C34   110.67  3.000
 UQ6  H361  C36  C34   113.62  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
 UQ6  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 UQ6  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 UQ6  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 UQ6  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 UQ6  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 UQ6  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 UQ6  CONST_07  O3    C3   C2   C1    180.00   0.0  0
 UQ6  CONST_08  O5    C5   C6   C1    180.00   0.0  0
 UQ6  CONST_09  C3    C2   C1   C1M   180.00   0.0  0
 UQ6  CONST_10  C5    C6   C1   C1M   180.00   0.0  0
 UQ6  CONST_11  C7    C6   C1   C2    180.00   0.0  0
 UQ6  CONST_12  O4    C4   C3   C2    180.00   0.0  0
 UQ6  CONST_13  C6    C1   C2   O2    180.00   0.0  0
 UQ6  CONST_14  C4    C3   C2   O2    180.00   0.0  0
 UQ6  CONST_15  O5    C5   C4   C3    180.00   0.0  0
 UQ6  CONST_16  C7    C6   C5   C4    180.00   0.0  0
 UQ6  CONST_17  O3    C3   C4   C5    180.00   0.0  0
 UQ6  CONST_18  O4    C4   C5   C6    180.00   0.0  0
 UQ6  Var_01    C8    C7   C6   C1    111.35  30.0  2
 UQ6  Var_02    H1M1  C1M  C1   C2    132.25  30.0  2
 UQ6  Var_03    C9    C8   C7   C6    124.23  30.0  3
 UQ6  Var_04    H3M1  C3M  O3   C3   -173.79  30.0  3
 UQ6  Var_05    H4M1  C4M  O4   C4    177.57  30.0  3
 UQ6  Var_06    C10   C9   C8   C7      2.43   0.0  2
 UQ6  Var_07    C15   C14  C13  C12     0.70   0.0  2
 UQ6  Var_08    C20   C19  C18  C17   179.79   0.0  2
 UQ6  Var_09    C25   C24  C23  C22    -0.41   0.0  2
 UQ6  Var_10    C30   C29  C28  C27     1.89   0.0  2
 UQ6  Var_11    C35   C34  C33  C32  -178.35   0.0  2
 UQ6  Var_12    C12   C11  C9   C8     99.71  30.0  3
 UQ6  Var_13    C13   C12  C11  C9   -171.67  30.0  3
 UQ6  Var_14    C14   C13  C12  C11  -124.05  30.0  3
 UQ6  Var_15    C17   C16  C14  C13   101.34  30.0  3
 UQ6  Var_16    C18   C17  C16  C14  -171.87  30.0  3
 UQ6  Var_17    C19   C18  C17  C16    88.57  30.0  3
 UQ6  Var_18    C22   C21  C19  C18    91.94  30.0  3
 UQ6  Var_19    C23   C22  C21  C19  -172.69  30.0  3
 UQ6  Var_20    C24   C23  C22  C21  -100.70  30.0  3
 UQ6  Var_21    C27   C26  C24  C23   112.20  30.0  3
 UQ6  Var_22    C28   C27  C26  C24  -177.93  30.0  3
 UQ6  Var_23    C29   C28  C27  C26   110.43  30.0  3
 UQ6  Var_24    C32   C31  C29  C28   107.51  30.0  3
 UQ6  Var_25    C33   C32  C31  C29   174.87  30.0  3
 UQ6  Var_26    C34   C33  C32  C31    98.55  30.0  3
 UQ6  Var_27    H101  C10  C9   C8     -6.17  30.0  3
 UQ6  Var_28    H151  C15  C14  C13     4.53  30.0  3
 UQ6  Var_29    H201  C20  C19  C18    -3.41  30.0  3
 UQ6  Var_30    H251  C25  C24  C23     3.01  30.0  3
 UQ6  Var_31    H301  C30  C29  C28     1.34  30.0  3
 UQ6  Var_32    H351  C35  C34  C33   118.70  30.0  3
 UQ6  Var_33    H361  C36  C34  C33     1.37  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
 UQ6  plan-1  C1   0.020
 UQ6  plan-1  C1M  0.020
 UQ6  plan-1  C2   0.020
 UQ6  plan-1  O2   0.020
 UQ6  plan-1  C3   0.020
 UQ6  plan-1  C4   0.020
 UQ6  plan-1  C5   0.020
 UQ6  plan-1  O5   0.020
 UQ6  plan-1  C6   0.020
 UQ6  plan-1  O3   0.020
 UQ6  plan-1  O4   0.020
 UQ6  plan-1  C7   0.020
 UQ6  plan-2  C7   0.020
 UQ6  plan-2  C8   0.020
 UQ6  plan-2  C9   0.020
 UQ6  plan-2  C10  0.020
 UQ6  plan-2  C11  0.020
 UQ6  plan-2  H8   0.020
 UQ6  plan-3  C12  0.020
 UQ6  plan-3  C13  0.020
 UQ6  plan-3  C14  0.020
 UQ6  plan-3  C15  0.020
 UQ6  plan-3  C16  0.020
 UQ6  plan-3  H13  0.020
 UQ6  plan-4  C17  0.020
 UQ6  plan-4  C18  0.020
 UQ6  plan-4  C19  0.020
 UQ6  plan-4  C20  0.020
 UQ6  plan-4  C21  0.020
 UQ6  plan-4  H18  0.020
 UQ6  plan-5  C22  0.020
 UQ6  plan-5  C23  0.020
 UQ6  plan-5  C24  0.020
 UQ6  plan-5  C25  0.020
 UQ6  plan-5  C26  0.020
 UQ6  plan-5  H23  0.020
 UQ6  plan-6  C27  0.020
 UQ6  plan-6  C28  0.020
 UQ6  plan-6  C29  0.020
 UQ6  plan-6  C30  0.020
 UQ6  plan-6  C31  0.020
 UQ6  plan-6  H28  0.020
 UQ6  plan-7  C32  0.020
 UQ6  plan-7  C33  0.020
 UQ6  plan-7  C34  0.020
 UQ6  plan-7  C35  0.020
 UQ6  plan-7  C36  0.020
 UQ6  plan-7  H33  0.020

