# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 21:13:23 2020
#   Inital geometry file: a 337 line input string
#   Ligand name: 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14Z,18E,22E,26E,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-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)/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
 UQ9  UQ9  2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14Z,18E,22E,26E,30Z)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]cyclohexa-2,5-diene-1,4-dione  ligand  140  58  .  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_UQ9
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
 UQ9  C51   C  CH3   0  -0.718   12.9794    5.0055   2.0317
 UQ9  C49   C  C     0   0.082   12.3812    3.7910   1.3852
 UQ9  C50   C  CH3   0  -0.705   13.3017    2.6059   1.3301
 UQ9  C48   C  C1    0  -0.258   11.1458    3.7308   0.8814
 UQ9  C47   C  CH2   0  -0.489   10.1261    4.8253   0.8256
 UQ9  C46   C  CH2   0  -0.507    9.9617    5.3790  -0.5997
 UQ9  C44   C  C     0   0.105    8.9478    6.4913  -0.6623
 UQ9  C45   C  CH3   0  -0.718    9.4939    7.8645  -0.3992
 UQ9  C43   C  C1    0  -0.263    7.6466    6.2920  -0.8868
 UQ9  C42   C  CH2   0  -0.487    6.9574    4.9808  -1.0989
 UQ9  C41   C  CH2   0  -0.488    6.0380    4.6327   0.0828
 UQ9  C39   C  C     0   0.109    5.3044    3.3304  -0.0980
 UQ9  C40   C  CH3   0  -0.733    4.2752    3.3209  -1.1909
 UQ9  C38   C  C1    0  -0.263    5.5944    2.2819   0.6770
 UQ9  C37   C  CH2   0  -0.492    5.0101    0.9052   0.6300
 UQ9  C36   C  CH2   0  -0.482    6.0642   -0.1387   0.2296
 UQ9  C34   C  C     0   0.116    5.5397   -1.5505   0.2069
 UQ9  C35   C  CH3   0  -0.735    5.0674   -2.0800   1.5304
 UQ9  C33   C  C1    0  -0.273    5.5183   -2.2467  -0.9336
 UQ9  C32   C  CH2   0  -0.488    5.0300   -3.6453  -1.1453
 UQ9  C31   C  CH2   0  -0.482    3.7021   -3.6843  -1.9191
 UQ9  C29   C  C     0   0.102    3.2250   -5.0925  -2.1622
 UQ9  C30   C  CH3   0  -0.728    3.9480   -5.8379  -3.2455
 UQ9  C28   C  C1    0  -0.260    2.2373   -5.6010  -1.4212
 UQ9  C27   C  CH2   0  -0.485    1.6789   -6.9887  -1.4433
 UQ9  C26   C  CH2   0  -0.512    1.9913   -7.7345  -0.1354
 UQ9  C24   C  C     0   0.107    1.3964   -9.1183  -0.1053
 UQ9  C25   C  CH3   0  -0.718    2.2801  -10.2063  -0.6419
 UQ9  C23   C  C1    0  -0.260    0.1594   -9.3769   0.3268
 UQ9  C22   C  CH2   0  -0.489   -0.8410   -8.3818   0.8248
 UQ9  C21   C  CH2   0  -0.486   -2.0092   -8.2132  -0.1634
 UQ9  C19   C  C     0   0.106   -2.9356   -7.0889   0.2172
 UQ9  C20   C  CH3   0  -0.733   -3.7341   -7.3045   1.4694
 UQ9  C18   C  C1    0  -0.258   -2.9787   -5.9850  -0.5333
 UQ9  C17   C  CH2   0  -0.488   -3.7528   -4.7256  -0.3057
 UQ9  C16   C  CH2   0  -0.483   -2.8051   -3.5306  -0.1196
 UQ9  C14   C  C     0   0.113   -3.5130   -2.2118   0.0428
 UQ9  C15   C  CH3   0  -0.733   -4.2281   -1.7101  -1.1775
 UQ9  C13   C  C1    0  -0.269   -3.4750   -1.5672   1.2126
 UQ9  C12   C  CH2   0  -0.490   -4.1197   -0.2640   1.5656
 UQ9  C11   C  CH2   0  -0.482   -5.3289   -0.4540   2.4968
 UQ9  C9    C  C     0   0.126   -5.9859    0.8516   2.8606
 UQ9  C10   C  CH3   0  -0.725   -5.1791    1.7544   3.7440
 UQ9  C8    C  C1    0  -0.263   -7.1975    1.1379   2.3791
 UQ9  C7    C  CH2   0  -0.599   -7.9897    2.4036   2.5542
 UQ9  C6    C  CR6   0  -0.013   -8.1436    3.0586   1.2105
 UQ9  C1    C  CR6   0  -0.107   -9.1771    2.8455   0.3770
 UQ9  C1M   C  CH3   0  -0.720  -10.3532    1.9727   0.6711
 UQ9  C2    C  CR6   0   0.349   -9.1996    3.4874  -0.9644
 UQ9  O2    O  O     0  -0.366  -10.1388    3.3304  -1.7151
 UQ9  C3    C  CR6   0   0.184   -8.0404    4.3023  -1.4036
 UQ9  O3    O  O2    0  -0.467   -8.0612    4.7780  -2.6578
 UQ9  C3M   C  CH3   0  -0.414   -8.7593    6.0106  -2.8321
 UQ9  C4    C  CR6   0   0.205   -7.0110    4.5171  -0.5736
 UQ9  O4    O  O2    0  -0.467   -5.9813    5.3022  -0.9205
 UQ9  C4M   C  CH3   0  -0.416   -4.7710    4.6216  -1.2553
 UQ9  C5    C  CR6   0   0.368   -7.0152    3.9352   0.7939
 UQ9  O5    O  O     0  -0.362   -6.1096    4.2023   1.5530
 UQ9  H51   H  HCH3  0   0.236   13.8753    5.3203   1.4907
 UQ9  H51A  H  HCH3  0   0.236   12.3023    5.8562   2.0752
 UQ9  H51B  H  HCH3  0   0.235   13.2993    4.7812   3.0524
 UQ9  H50   H  HCH3  0   0.231   13.6007    2.2942   2.3343
 UQ9  H50A  H  HCH3  0   0.236   12.8459    1.7501   0.8328
 UQ9  H50B  H  HCH3  0   0.230   14.2234    2.8551   0.7973
 UQ9  H48   H  H     0   0.222   10.8341    2.7944   0.4231
 UQ9  H47   H  HCH2  0   0.235    9.1582    4.4360   1.1562
 UQ9  H47A  H  HCH2  0   0.235   10.3738    5.6400   1.5091
 UQ9  H46   H  HCH2  0   0.237   10.9317    5.7499  -0.9430
 UQ9  H46A  H  HCH2  0   0.239    9.6952    4.5586  -1.2700
 UQ9  H45   H  HCH3  0   0.233   10.2326    8.1450  -1.1545
 UQ9  H45A  H  HCH3  0   0.236    8.7128    8.6242  -0.3904
 UQ9  H45B  H  HCH3  0   0.231   10.0109    7.9035   0.5637
 UQ9  H43   H  H     0   0.221    6.9898    7.1596  -0.8780
 UQ9  H42   H  HCH2  0   0.236    6.3630    5.0292  -2.0167
 UQ9  H42A  H  HCH2  0   0.233    7.6746    4.1688  -1.2355
 UQ9  H41   H  HCH2  0   0.235    6.6390    4.5980   0.9951
 UQ9  H41A  H  HCH2  0   0.226    5.3136    5.4451   0.2154
 UQ9  H40   H  HCH3  0   0.240    4.7431    3.3808  -2.1765
 UQ9  H40A  H  HCH3  0   0.243    3.6506    2.4308  -1.1822
 UQ9  H40B  H  HCH3  0   0.233    3.6198    4.1906  -1.1065
 UQ9  H38   H  H     0   0.219    6.3706    2.4172   1.4284
 UQ9  H37   H  HCH2  0   0.234    4.6151    0.6550   1.6192
 UQ9  H37A  H  HCH2  0   0.236    4.1681    0.8462  -0.0628
 UQ9  H36   H  HCH2  0   0.234    6.4659    0.1271  -0.7513
 UQ9  H36A  H  HCH2  0   0.225    6.9005   -0.0777   0.9369
 UQ9  H35   H  HCH3  0   0.241    4.1899   -1.5329   1.8826
 UQ9  H35A  H  HCH3  0   0.242    4.7985   -3.1338   1.5014
 UQ9  H35B  H  HCH3  0   0.234    5.8391   -1.9526   2.2934
 UQ9  H33   H  H     0   0.221    5.8763   -1.7484  -1.8322
 UQ9  H32   H  HCH2  0   0.231    5.7888   -4.2035  -1.7022
 UQ9  H32A  H  HCH2  0   0.235    4.8961   -4.1727  -0.1995
 UQ9  H31   H  HCH2  0   0.235    2.9535   -3.1270  -1.3513
 UQ9  H31A  H  HCH2  0   0.226    3.8288   -3.1596  -2.8728
 UQ9  H30   H  HCH3  0   0.236    5.0306   -5.7730  -3.1174
 UQ9  H30A  H  HCH3  0   0.238    3.6873   -6.8932  -3.2924
 UQ9  H30B  H  HCH3  0   0.237    3.7272   -5.3992  -4.2222
 UQ9  H28   H  H     0   0.219    1.7924   -4.9483  -0.6717
 UQ9  H27   H  HCH2  0   0.235    0.5917   -6.9431  -1.5647
 UQ9  H27A  H  HCH2  0   0.234    2.0559   -7.5622  -2.2923
 UQ9  H26   H  HCH2  0   0.238    3.0773   -7.7995  -0.0228
 UQ9  H26A  H  HCH2  0   0.238    1.6356   -7.1356   0.7056
 UQ9  H25   H  HCH3  0   0.233    3.1752  -10.3239  -0.0255
 UQ9  H25A  H  HCH3  0   0.235    1.7695  -11.1683  -0.6845
 UQ9  H25B  H  HCH3  0   0.231    2.6308   -9.9661  -1.6494
 UQ9  H23   H  H     0   0.220   -0.1898  -10.4067   0.2835
 UQ9  H22   H  HCH2  0   0.235   -1.2286   -8.7076   1.7949
 UQ9  H22A  H  HCH2  0   0.232   -0.3808   -7.4048   0.9861
 UQ9  H21   H  HCH2  0   0.235   -1.5967   -8.0268  -1.1583
 UQ9  H21A  H  HCH2  0   0.226   -2.5643   -9.1560  -0.2232
 UQ9  H20   H  HCH3  0   0.239   -3.0920   -7.3181   2.3536
 UQ9  H20A  H  HCH3  0   0.242   -4.4949   -6.5434   1.6316
 UQ9  H20B  H  HCH3  0   0.233   -4.2365   -8.2744   1.4389
 UQ9  H18   H  H     0   0.216   -2.3418   -5.9618  -1.4160
 UQ9  H17   H  HCH2  0   0.233   -4.4015   -4.5439  -1.1686
 UQ9  H17A  H  HCH2  0   0.236   -4.4087   -4.7994   0.5632
 UQ9  H16   H  HCH2  0   0.235   -2.1681   -3.7207   0.7478
 UQ9  H16A  H  HCH2  0   0.224   -2.1373   -3.4768  -0.9877
 UQ9  H15   H  HCH3  0   0.234   -3.5580   -1.7028  -2.0408
 UQ9  H15A  H  HCH3  0   0.240   -5.0660   -2.3592  -1.4432
 UQ9  H15B  H  HCH3  0   0.241   -4.6274   -0.7047  -1.0588
 UQ9  H13   H  H     0   0.222   -2.9300   -2.0421   2.0262
 UQ9  H12   H  HCH2  0   0.234   -3.3792    0.3700   2.0612
 UQ9  H12A  H  HCH2  0   0.235   -4.4453    0.2802   0.6768
 UQ9  H11   H  HCH2  0   0.236   -6.0498   -1.1092   2.0023
 UQ9  H11A  H  HCH2  0   0.228   -4.9997   -0.9719   3.4047
 UQ9  H10   H  HCH3  0   0.240   -4.2655    2.0805   3.2429
 UQ9  H10A  H  HCH3  0   0.244   -5.7133    2.6480   4.0549
 UQ9  H10B  H  HCH3  0   0.233   -4.8669    1.2188   4.6436
 UQ9  H8    H  H     0   0.235   -7.6816    0.3951   1.7493
 UQ9  H7    H  HCH2  0   0.272   -8.9701    2.1759   2.9745
 UQ9  H7A   H  HCH2  0   0.276   -7.5084    3.0896   3.2485
 UQ9  H1M   H  HCH3  0   0.261  -11.2815    2.5446   0.6372
 UQ9  H1MA  H  HCH3  0   0.261  -10.4399    1.1816  -0.0748
 UQ9  H1MB  H  HCH3  0   0.256  -10.2873    1.4997   1.6461
 UQ9  H3M   H  HCH3  0   0.232   -8.2827    6.8153  -2.2690
 UQ9  H3MA  H  HCH3  0   0.248   -8.7172    6.2474  -3.8925
 UQ9  H3MB  H  HCH3  0   0.232   -9.8048    5.9321  -2.5300
 UQ9  H4M   H  HCH3  0   0.233   -4.3341    4.1167  -0.3934
 UQ9  H4MA  H  HCH3  0   0.231   -4.9387    3.8946  -2.0522
 UQ9  H4MB  H  HCH3  0   0.250   -4.0758    5.3792  -1.6085

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
 UQ9  C51  C49   single  1.500  0.020  1.500
 UQ9  C51  H51   single  0.970  0.020  1.090
 UQ9  C51  H51A  single  0.970  0.020  1.090
 UQ9  C51  H51B  single  0.970  0.020  1.090
 UQ9  C49  C50   single  1.502  0.020  1.502
 UQ9  C49  C48   double  1.336  0.020  1.336
 UQ9  C50  H50   single  0.970  0.020  1.090
 UQ9  C50  H50A  single  0.970  0.020  1.090
 UQ9  C50  H50B  single  0.970  0.020  1.090
 UQ9  C48  C47   single  1.497  0.020  1.497
 UQ9  C48  H48   single  0.930  0.020  1.080
 UQ9  C47  C46   single  1.538  0.020  1.538
 UQ9  C47  H47   single  0.970  0.020  1.090
 UQ9  C47  H47A  single  0.970  0.020  1.090
 UQ9  C46  C44   single  1.506  0.020  1.506
 UQ9  C46  H46   single  0.970  0.020  1.090
 UQ9  C46  H46A  single  0.970  0.020  1.090
 UQ9  C44  C43   double  1.335  0.020  1.335
 UQ9  C44  C45   single  1.501  0.020  1.501
 UQ9  C45  H45   single  0.970  0.020  1.090
 UQ9  C45  H45A  single  0.970  0.020  1.090
 UQ9  C45  H45B  single  0.970  0.020  1.090
 UQ9  C42  C43   single  1.496  0.020  1.496
 UQ9  C43  H43   single  0.930  0.020  1.080
 UQ9  C42  C41   single  1.537  0.020  1.537
 UQ9  C42  H42   single  0.970  0.020  1.090
 UQ9  C42  H42A  single  0.970  0.020  1.090
 UQ9  C41  C39   single  1.506  0.020  1.506
 UQ9  C41  H41   single  0.970  0.020  1.090
 UQ9  C41  H41A  single  0.970  0.020  1.090
 UQ9  C40  C39   single  1.501  0.020  1.501
 UQ9  C39  C38   double  1.336  0.020  1.336
 UQ9  C40  H40   single  0.970  0.020  1.090
 UQ9  C40  H40A  single  0.970  0.020  1.090
 UQ9  C40  H40B  single  0.970  0.020  1.090
 UQ9  C38  C37   single  1.496  0.020  1.496
 UQ9  C38  H38   single  0.930  0.020  1.080
 UQ9  C37  C36   single  1.537  0.020  1.537
 UQ9  C37  H37   single  0.970  0.020  1.090
 UQ9  C37  H37A  single  0.970  0.020  1.090
 UQ9  C34  C36   single  1.506  0.020  1.506
 UQ9  C36  H36   single  0.970  0.020  1.090
 UQ9  C36  H36A  single  0.970  0.020  1.090
 UQ9  C33  C34   double  1.336  0.020  1.336
 UQ9  C34  C35   single  1.502  0.020  1.502
 UQ9  C35  H35   single  0.970  0.020  1.090
 UQ9  C35  H35A  single  0.970  0.020  1.090
 UQ9  C35  H35B  single  0.970  0.020  1.090
 UQ9  C32  C33   single  1.496  0.020  1.496
 UQ9  C33  H33   single  0.930  0.020  1.080
 UQ9  C32  C31   single  1.537  0.020  1.537
 UQ9  C32  H32   single  0.970  0.020  1.090
 UQ9  C32  H32A  single  0.970  0.020  1.090
 UQ9  C29  C31   single  1.507  0.020  1.507
 UQ9  C31  H31   single  0.970  0.020  1.090
 UQ9  C31  H31A  single  0.970  0.020  1.090
 UQ9  C30  C29   single  1.501  0.020  1.501
 UQ9  C29  C28   double  1.335  0.020  1.335
 UQ9  C30  H30   single  0.970  0.020  1.090
 UQ9  C30  H30A  single  0.970  0.020  1.090
 UQ9  C30  H30B  single  0.970  0.020  1.090
 UQ9  C27  C28   single  1.496  0.020  1.496
 UQ9  C28  H28   single  0.930  0.020  1.080
 UQ9  C27  C26   single  1.538  0.020  1.538
 UQ9  C27  H27   single  0.970  0.020  1.090
 UQ9  C27  H27A  single  0.970  0.020  1.090
 UQ9  C24  C26   single  1.507  0.020  1.507
 UQ9  C26  H26   single  0.970  0.020  1.090
 UQ9  C26  H26A  single  0.970  0.020  1.090
 UQ9  C23  C24   double  1.336  0.020  1.336
 UQ9  C24  C25   single  1.501  0.020  1.501
 UQ9  C25  H25   single  0.970  0.020  1.090
 UQ9  C25  H25A  single  0.970  0.020  1.090
 UQ9  C25  H25B  single  0.970  0.020  1.090
 UQ9  C22  C23   single  1.496  0.020  1.496
 UQ9  C23  H23   single  0.930  0.020  1.080
 UQ9  C21  C22   single  1.539  0.020  1.539
 UQ9  C22  H22   single  0.970  0.020  1.090
 UQ9  C22  H22A  single  0.970  0.020  1.090
 UQ9  C19  C21   single  1.506  0.020  1.506
 UQ9  C21  H21   single  0.970  0.020  1.090
 UQ9  C21  H21A  single  0.970  0.020  1.090
 UQ9  C20  C19   single  1.501  0.020  1.501
 UQ9  C19  C18   double  1.336  0.020  1.336
 UQ9  C20  H20   single  0.970  0.020  1.090
 UQ9  C20  H20A  single  0.970  0.020  1.090
 UQ9  C20  H20B  single  0.970  0.020  1.090
 UQ9  C17  C18   single  1.496  0.020  1.496
 UQ9  C18  H18   single  0.930  0.020  1.080
 UQ9  C17  C16   single  1.536  0.020  1.536
 UQ9  C17  H17   single  0.970  0.020  1.090
 UQ9  C17  H17A  single  0.970  0.020  1.090
 UQ9  C14  C16   single  1.506  0.020  1.506
 UQ9  C16  H16   single  0.970  0.020  1.090
 UQ9  C16  H16A  single  0.970  0.020  1.090
 UQ9  C13  C14   double  1.336  0.020  1.336
 UQ9  C14  C15   single  1.501  0.020  1.501
 UQ9  C15  H15   single  0.970  0.020  1.090
 UQ9  C15  H15A  single  0.970  0.020  1.090
 UQ9  C15  H15B  single  0.970  0.020  1.090
 UQ9  C12  C13   single  1.496  0.020  1.496
 UQ9  C13  H13   single  0.930  0.020  1.080
 UQ9  C11  C12   single  1.538  0.020  1.538
 UQ9  C12  H12   single  0.970  0.020  1.090
 UQ9  C12  H12A  single  0.970  0.020  1.090
 UQ9  C11  C9    single  1.506  0.020  1.506
 UQ9  C11  H11   single  0.970  0.020  1.090
 UQ9  C11  H11A  single  0.970  0.020  1.090
 UQ9  C10  C9    single  1.499  0.020  1.499
 UQ9  C9   C8    double  1.335  0.020  1.335
 UQ9  C10  H10   single  0.970  0.020  1.090
 UQ9  C10  H10A  single  0.970  0.020  1.090
 UQ9  C10  H10B  single  0.970  0.020  1.090
 UQ9  C8   C7    single  1.503  0.020  1.503
 UQ9  C8   H8    single  0.930  0.020  1.080
 UQ9  C7   C6    single  1.503  0.020  1.503
 UQ9  C7   H7    single  0.970  0.020  1.090
 UQ9  C7   H7A   single  0.970  0.020  1.090
 UQ9  C5   C6    single  1.488  0.020  1.488
 UQ9  C6   C1    double  1.345  0.020  1.345
 UQ9  C1   C2    single  1.487  0.020  1.487
 UQ9  C1   C1M   single  1.494  0.020  1.494
 UQ9  C1M  H1M   single  0.970  0.020  1.090
 UQ9  C1M  H1MA  single  0.970  0.020  1.090
 UQ9  C1M  H1MB  single  0.970  0.020  1.090
 UQ9  C3   C2    single  1.483  0.020  1.483
 UQ9  C2   O2    double  1.213  0.020  1.213
 UQ9  C4   C3    double  1.340  0.020  1.340
 UQ9  C3   O3    single  1.342  0.020  1.342
 UQ9  O3   C3M   single  1.427  0.020  1.427
 UQ9  C3M  H3M   single  0.970  0.020  1.090
 UQ9  C3M  H3MA  single  0.970  0.020  1.090
 UQ9  C3M  H3MB  single  0.970  0.020  1.090
 UQ9  O4   C4    single  1.341  0.020  1.341
 UQ9  C5   C4    single  1.486  0.020  1.486
 UQ9  O4   C4M   single  1.428  0.020  1.428
 UQ9  C4M  H4M   single  0.970  0.020  1.090
 UQ9  C4M  H4MA  single  0.970  0.020  1.090
 UQ9  C4M  H4MB  single  0.970  0.020  1.090
 UQ9  O5   C5    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
 UQ9  H51B  C51  H51A  107.77  3.000
 UQ9  H51B  C51  H51   106.35  3.000
 UQ9  H51A  C51  H51   107.74  3.000
 UQ9  H51B  C51  C49   110.67  3.000
 UQ9  H51A  C51  C49   113.70  3.000
 UQ9  H51   C51  C49   110.29  3.000
 UQ9  C48   C49  C50   121.17  3.000
 UQ9  C48   C49  C51   124.60  3.000
 UQ9  C50   C49  C51   114.22  3.000
 UQ9  H50B  C50  H50A  108.01  3.000
 UQ9  H50B  C50  H50   106.38  3.000
 UQ9  H50A  C50  H50   108.04  3.000
 UQ9  H50B  C50  C49   110.78  3.000
 UQ9  H50A  C50  C49   112.34  3.000
 UQ9  H50   C50  C49   111.04  3.000
 UQ9  H48   C48  C47   114.73  3.000
 UQ9  H48   C48  C49   117.56  3.000
 UQ9  C47   C48  C49   127.68  3.000
 UQ9  H47A  C47  H47   106.08  3.000
 UQ9  H47A  C47  C46   109.62  3.000
 UQ9  H47   C47  C46   108.27  3.000
 UQ9  H47A  C47  C48   111.57  3.000
 UQ9  H47   C47  C48   109.33  3.000
 UQ9  C46   C47  C48   111.75  3.000
 UQ9  H46A  C46  H46   106.17  3.000
 UQ9  H46A  C46  C44   111.40  3.000
 UQ9  H46   C46  C44   109.48  3.000
 UQ9  H46A  C46  C47   108.93  3.000
 UQ9  H46   C46  C47   108.55  3.000
 UQ9  C44   C46  C47   112.10  3.000
 UQ9  C43   C44  C45   121.37  3.000
 UQ9  C45   C44  C46   115.05  3.000
 UQ9  C43   C44  C46   123.55  3.000
 UQ9  H45B  C45  H45A  107.88  3.000
 UQ9  H45B  C45  H45   106.25  3.000
 UQ9  H45A  C45  H45   108.12  3.000
 UQ9  H45B  C45  C44   111.03  3.000
 UQ9  H45A  C45  C44   112.24  3.000
 UQ9  H45   C45  C44   111.07  3.000
 UQ9  H43   C43  C42   114.95  3.000
 UQ9  H43   C43  C44   117.88  3.000
 UQ9  C42   C43  C44   127.11  3.000
 UQ9  H42A  C42  H42   106.54  3.000
 UQ9  H42A  C42  C41   108.71  3.000
 UQ9  H42   C42  C41   109.26  3.000
 UQ9  H42A  C42  C43   111.52  3.000
 UQ9  H42   C42  C43   109.28  3.000
 UQ9  C41   C42  C43   111.40  3.000
 UQ9  H41A  C41  H41   106.62  3.000
 UQ9  H41A  C41  C39   109.48  3.000
 UQ9  H41   C41  C39   109.92  3.000
 UQ9  H41A  C41  C42   108.68  3.000
 UQ9  H41   C41  C42   108.66  3.000
 UQ9  C39   C41  C42   113.26  3.000
 UQ9  C38   C39  C40   124.49  3.000
 UQ9  C38   C39  C41   120.23  3.000
 UQ9  C40   C39  C41   115.27  3.000
 UQ9  H40B  C40  H40A  107.84  3.000
 UQ9  H40B  C40  H40   106.44  3.000
 UQ9  H40A  C40  H40   107.34  3.000
 UQ9  H40B  C40  C39   110.50  3.000
 UQ9  H40A  C40  C39   113.15  3.000
 UQ9  H40   C40  C39   111.27  3.000
 UQ9  H38   C38  C37   114.49  3.000
 UQ9  H38   C38  C39   117.23  3.000
 UQ9  C37   C38  C39   128.26  3.000
 UQ9  H37A  C37  H37   106.43  3.000
 UQ9  H37A  C37  C36   109.08  3.000
 UQ9  H37   C37  C36   109.14  3.000
 UQ9  H37A  C37  C38   111.76  3.000
 UQ9  H37   C37  C38   108.84  3.000
 UQ9  C36   C37  C38   111.43  3.000
 UQ9  H36A  C36  H36   106.56  3.000
 UQ9  H36A  C36  C34   109.10  3.000
 UQ9  H36   C36  C34   110.02  3.000
 UQ9  H36A  C36  C37   108.49  3.000
 UQ9  H36   C36  C37   108.71  3.000
 UQ9  C34   C36  C37   113.69  3.000
 UQ9  C33   C34  C35   124.30  3.000
 UQ9  C35   C34  C36   115.26  3.000
 UQ9  C33   C34  C36   120.45  3.000
 UQ9  H35B  C35  H35A  107.83  3.000
 UQ9  H35B  C35  H35   106.48  3.000
 UQ9  H35A  C35  H35   107.17  3.000
 UQ9  H35B  C35  C34   110.62  3.000
 UQ9  H35A  C35  C34   113.31  3.000
 UQ9  H35   C35  C34   111.11  3.000
 UQ9  H33   C33  C32   114.74  3.000
 UQ9  H33   C33  C34   117.45  3.000
 UQ9  C32   C33  C34   127.80  3.000
 UQ9  H32A  C32  H32   106.24  3.000
 UQ9  H32A  C32  C31   108.54  3.000
 UQ9  H32   C32  C31   109.26  3.000
 UQ9  H32A  C32  C33   111.66  3.000
 UQ9  H32   C32  C33   108.81  3.000
 UQ9  C31   C32  C33   112.13  3.000
 UQ9  H31A  C31  H31   106.70  3.000
 UQ9  H31A  C31  C29   110.10  3.000
 UQ9  H31   C31  C29   110.09  3.000
 UQ9  H31A  C31  C32   109.03  3.000
 UQ9  H31   C31  C32   108.50  3.000
 UQ9  C29   C31  C32   112.24  3.000
 UQ9  C28   C29  C30   124.60  3.000
 UQ9  C28   C29  C31   120.04  3.000
 UQ9  C30   C29  C31   115.35  3.000
 UQ9  H30B  C30  H30A  107.60  3.000
 UQ9  H30B  C30  H30   106.33  3.000
 UQ9  H30A  C30  H30   107.47  3.000
 UQ9  H30B  C30  C29   110.38  3.000
 UQ9  H30A  C30  C29   113.42  3.000
 UQ9  H30   C30  C29   111.32  3.000
 UQ9  H28   C28  C27   114.44  3.000
 UQ9  H28   C28  C29   117.12  3.000
 UQ9  C27   C28  C29   128.40  3.000
 UQ9  H27A  C27  H27   106.17  3.000
 UQ9  H27A  C27  C26   109.66  3.000
 UQ9  H27   C27  C26   108.44  3.000
 UQ9  H27A  C27  C28   111.71  3.000
 UQ9  H27   C27  C28   109.49  3.000
 UQ9  C26   C27  C28   111.20  3.000
 UQ9  H26A  C26  H26   106.06  3.000
 UQ9  H26A  C26  C24   111.08  3.000
 UQ9  H26   C26  C24   109.60  3.000
 UQ9  H26A  C26  C27   108.84  3.000
 UQ9  H26   C26  C27   108.55  3.000
 UQ9  C24   C26  C27   112.48  3.000
 UQ9  C23   C24  C25   121.38  3.000
 UQ9  C25   C24  C26   115.23  3.000
 UQ9  C23   C24  C26   123.37  3.000
 UQ9  H25B  C25  H25A  107.95  3.000
 UQ9  H25B  C25  H25   106.30  3.000
 UQ9  H25A  C25  H25   108.10  3.000
 UQ9  H25B  C25  C24   111.04  3.000
 UQ9  H25A  C25  C24   112.20  3.000
 UQ9  H25   C25  C24   111.01  3.000
 UQ9  H23   C23  C22   115.34  3.000
 UQ9  H23   C23  C24   117.87  3.000
 UQ9  C22   C23  C24   126.74  3.000
 UQ9  H22A  C22  H22   106.55  3.000
 UQ9  H22A  C22  C21   108.46  3.000
 UQ9  H22   C22  C21   109.45  3.000
 UQ9  H22A  C22  C23   111.25  3.000
 UQ9  H22   C22  C23   109.50  3.000
 UQ9  C21   C22  C23   111.50  3.000
 UQ9  H21A  C21  H21   106.75  3.000
 UQ9  H21A  C21  C19   110.16  3.000
 UQ9  H21   C21  C19   109.57  3.000
 UQ9  H21A  C21  C22   108.98  3.000
 UQ9  H21   C21  C22   108.46  3.000
 UQ9  C19   C21  C22   112.73  3.000
 UQ9  C18   C19  C20   124.78  3.000
 UQ9  C18   C19  C21   119.67  3.000
 UQ9  C20   C19  C21   115.54  3.000
 UQ9  H20B  C20  H20A  107.67  3.000
 UQ9  H20B  C20  H20   106.36  3.000
 UQ9  H20A  C20  H20   107.40  3.000
 UQ9  H20B  C20  C19   110.41  3.000
 UQ9  H20A  C20  C19   113.32  3.000
 UQ9  H20   C20  C19   111.36  3.000
 UQ9  H18   C18  C17   114.09  3.000
 UQ9  H18   C18  C19   117.02  3.000
 UQ9  C17   C18  C19   128.84  3.000
 UQ9  H17A  C17  H17   106.42  3.000
 UQ9  H17A  C17  C16   109.09  3.000
 UQ9  H17   C17  C16   109.38  3.000
 UQ9  H17A  C17  C18   112.05  3.000
 UQ9  H17   C17  C18   109.05  3.000
 UQ9  C16   C17  C18   110.74  3.000
 UQ9  H16A  C16  H16   106.38  3.000
 UQ9  H16A  C16  C14   109.19  3.000
 UQ9  H16   C16  C14   109.92  3.000
 UQ9  H16A  C16  C17   108.54  3.000
 UQ9  H16   C16  C17   108.68  3.000
 UQ9  C14   C16  C17   113.85  3.000
 UQ9  C13   C14  C15   124.34  3.000
 UQ9  C15   C14  C16   115.42  3.000
 UQ9  C13   C14  C16   120.25  3.000
 UQ9  H15B  C15  H15A  107.10  3.000
 UQ9  H15B  C15  H15   107.76  3.000
 UQ9  H15A  C15  H15   106.37  3.000
 UQ9  H15B  C15  C14   113.27  3.000
 UQ9  H15A  C15  C14   111.37  3.000
 UQ9  H15   C15  C14   110.63  3.000
 UQ9  H13   C13  C12   114.80  3.000
 UQ9  H13   C13  C14   117.27  3.000
 UQ9  C12   C13  C14   127.92  3.000
 UQ9  H12A  C12  H12   106.38  3.000
 UQ9  H12A  C12  C11   108.67  3.000
 UQ9  H12   C12  C11   109.24  3.000
 UQ9  H12A  C12  C13   111.75  3.000
 UQ9  H12   C12  C13   108.67  3.000
 UQ9  C11   C12  C13   111.96  3.000
 UQ9  H11A  C11  H11   106.85  3.000
 UQ9  H11A  C11  C9    109.92  3.000
 UQ9  H11   C11  C9    109.96  3.000
 UQ9  H11A  C11  C12   108.89  3.000
 UQ9  H11   C11  C12   108.59  3.000
 UQ9  C9    C11  C12   112.46  3.000
 UQ9  C8    C9   C10   124.89  3.000
 UQ9  C8    C9   C11   119.65  3.000
 UQ9  C10   C9   C11   115.45  3.000
 UQ9  H10B  C10  H10A  107.94  3.000
 UQ9  H10B  C10  H10   106.58  3.000
 UQ9  H10A  C10  H10   107.28  3.000
 UQ9  H10B  C10  C9    110.11  3.000
 UQ9  H10A  C10  C9    113.54  3.000
 UQ9  H10   C10  C9    111.09  3.000
 UQ9  H8    C8   C7    114.08  3.000
 UQ9  H8    C8   C9    117.80  3.000
 UQ9  C7    C8   C9    128.09  3.000
 UQ9  H7A   C7   H7    106.46  3.000
 UQ9  H7A   C7   C6    109.94  3.000
 UQ9  H7    C7   C6    110.09  3.000
 UQ9  H7A   C7   C8    111.84  3.000
 UQ9  H7    C7   C8    110.04  3.000
 UQ9  C6    C7   C8    108.47  3.000
 UQ9  C5    C6   C1    120.17  3.000
 UQ9  C1    C6   C7    124.33  3.000
 UQ9  C5    C6   C7    115.42  3.000
 UQ9  C2    C1   C1M   114.70  3.000
 UQ9  C1M   C1   C6    125.14  3.000
 UQ9  C2    C1   C6    120.15  3.000
 UQ9  H1MB  C1M  H1MA  107.63  3.000
 UQ9  H1MB  C1M  H1M   107.94  3.000
 UQ9  H1MA  C1M  H1M   106.94  3.000
 UQ9  H1MB  C1M  C1    112.56  3.000
 UQ9  H1MA  C1M  C1    110.59  3.000
 UQ9  H1M   C1M  C1    110.95  3.000
 UQ9  C3    C2   O2    119.54  3.000
 UQ9  O2    C2   C1    120.95  3.000
 UQ9  C3    C2   C1    119.49  3.000
 UQ9  C4    C3   O3    122.30  3.000
 UQ9  O3    C3   C2    117.35  3.000
 UQ9  C4    C3   C2    120.33  3.000
 UQ9  C3M   O3   C3    115.34  3.000
 UQ9  H3MB  C3M  H3MA  108.84  3.000
 UQ9  H3MB  C3M  H3M   109.18  3.000
 UQ9  H3MA  C3M  H3M   109.00  3.000
 UQ9  H3MB  C3M  O3    111.89  3.000
 UQ9  H3MA  C3M  O3    106.75  3.000
 UQ9  H3M   C3M  O3    111.10  3.000
 UQ9  C5    C4   O4    118.01  3.000
 UQ9  C5    C4   C3    120.34  3.000
 UQ9  O4    C4   C3    121.59  3.000
 UQ9  C4M   O4   C4    115.62  3.000
 UQ9  H4MB  C4M  H4MA  108.97  3.000
 UQ9  H4MB  C4M  H4M   108.86  3.000
 UQ9  H4MA  C4M  H4M   109.28  3.000
 UQ9  H4MB  C4M  O4    106.62  3.000
 UQ9  H4MA  C4M  O4    111.00  3.000
 UQ9  H4M   C4M  O4    112.02  3.000
 UQ9  O5    C5   C4    119.22  3.000
 UQ9  O5    C5   C6    121.41  3.000
 UQ9  C4    C5   C6    119.36  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
 UQ9  Var_01  C5   C6   C7   C8    -85.16  30.0  3
 UQ9  Var_02  C4   C3   O3   C3M   -96.34  30.0  2
 UQ9  Var_03  C5   C4   O4   C4M    77.56  30.0  3
 UQ9  Var_04  H1M  C1M  C1   C6    120.22  30.0  3
 UQ9  Var_05  C6   C7   C8   C9    114.84  30.0  3
 UQ9  Var_06  H3M  C3M  O3   C3     63.08  30.0  3
 UQ9  Var_07  H4M  C4M  O4   C4    -66.74  30.0  3
 UQ9  Var_08  C47  C48  C49  C51     1.23   0.0  2
 UQ9  Var_09  C42  C43  C44  C46     0.65   0.0  2
 UQ9  Var_10  C37  C38  C39  C41  -178.21   0.0  2
 UQ9  Var_11  C32  C33  C34  C36  -179.62   0.0  2
 UQ9  Var_12  C27  C28  C29  C31  -175.88   0.0  2
 UQ9  Var_13  C22  C23  C24  C26     0.94   0.0  2
 UQ9  Var_14  C17  C18  C19  C21  -176.06   0.0  2
 UQ9  Var_15  C12  C13  C14  C16  -179.48   0.0  2
 UQ9  Var_16  C7   C8   C9   C11  -176.29   0.0  2
 UQ9  Var_17  C46  C47  C48  C49   106.25  30.0  3
 UQ9  Var_18  C44  C46  C47  C48  -179.39  30.0  3
 UQ9  Var_19  C43  C44  C46  C47   -89.87  30.0  3
 UQ9  Var_20  C41  C42  C43  C44   111.09  30.0  1
 UQ9  Var_21  C39  C41  C42  C43   179.02  30.0  3
 UQ9  Var_22  C40  C39  C41  C42   -67.58  30.0  3
 UQ9  Var_23  C36  C37  C38  C39   114.64  30.0  3
 UQ9  Var_24  C34  C36  C37  C38   178.25  30.0  3
 UQ9  Var_25  C33  C34  C36  C37   117.27  30.0  1
 UQ9  Var_26  C31  C32  C33  C34   107.96  30.0  2
 UQ9  Var_27  C29  C31  C32  C33   178.64  30.0  3
 UQ9  Var_28  C30  C29  C31  C32   -76.01  30.0  2
 UQ9  Var_29  C26  C27  C28  C29   112.69  30.0  2
 UQ9  Var_30  C24  C26  C27  C28   177.81  30.0  3
 UQ9  Var_31  C23  C24  C26  C27   -87.82  30.0  2
 UQ9  Var_32  C21  C22  C23  C24   109.98  30.0  1
 UQ9  Var_33  C19  C21  C22  C23  -172.30  30.0  2
 UQ9  Var_34  C20  C19  C21  C22   -67.82  30.0  1
 UQ9  Var_35  C16  C17  C18  C19   117.19  30.0  1
 UQ9  Var_36  C14  C16  C17  C18   176.96  30.0  3
 UQ9  Var_37  C13  C14  C16  C17   111.93  30.0  1
 UQ9  Var_38  C11  C12  C13  C14   107.36  30.0  1
 UQ9  Var_39  C9   C11  C12  C13   179.94  30.0  2
 UQ9  Var_40  C10  C9   C11  C12   -68.57  30.0  3
 UQ9  Var_41  H50  C50  C49  C51    60.33  30.0  3
 UQ9  Var_42  H51  C51  C49  C50    59.38  30.0  3
 UQ9  Var_43  H45  C45  C44  C46    62.61  30.0  3
 UQ9  Var_44  H40  C40  C39  C41    68.96  30.0  3
 UQ9  Var_45  H35  C35  C34  C36    65.62  30.0  3
 UQ9  Var_46  H30  C30  C29  C31    49.74  30.0  3
 UQ9  Var_47  H25  C25  C24  C26    64.31  30.0  3
 UQ9  Var_48  H20  C20  C19  C21    67.37  30.0  3
 UQ9  Var_49  H15  C15  C14  C16   -52.12  30.0  3
 UQ9  Var_50  H10  C10  C9   C11    63.83  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
 UQ9  plan-1   C7   0.020
 UQ9  plan-1   C6   0.020
 UQ9  plan-1   C1   0.020
 UQ9  plan-1   C1M  0.020
 UQ9  plan-1   C2   0.020
 UQ9  plan-1   O2   0.020
 UQ9  plan-1   C3   0.020
 UQ9  plan-1   O3   0.020
 UQ9  plan-1   C4   0.020
 UQ9  plan-1   O4   0.020
 UQ9  plan-1   C5   0.020
 UQ9  plan-1   O5   0.020
 UQ9  plan-2   C31  0.020
 UQ9  plan-2   C29  0.020
 UQ9  plan-2   C30  0.020
 UQ9  plan-2   C28  0.020
 UQ9  plan-2   C27  0.020
 UQ9  plan-2   H28  0.020
 UQ9  plan-3   C26  0.020
 UQ9  plan-3   C24  0.020
 UQ9  plan-3   C25  0.020
 UQ9  plan-3   C23  0.020
 UQ9  plan-3   C22  0.020
 UQ9  plan-3   H23  0.020
 UQ9  plan-4   C21  0.020
 UQ9  plan-4   C19  0.020
 UQ9  plan-4   C20  0.020
 UQ9  plan-4   C18  0.020
 UQ9  plan-4   C17  0.020
 UQ9  plan-4   H18  0.020
 UQ9  plan-5   C16  0.020
 UQ9  plan-5   C14  0.020
 UQ9  plan-5   C15  0.020
 UQ9  plan-5   C13  0.020
 UQ9  plan-5   C12  0.020
 UQ9  plan-5   H13  0.020
 UQ9  plan-6   C11  0.020
 UQ9  plan-6   C9   0.020
 UQ9  plan-6   C10  0.020
 UQ9  plan-6   C8   0.020
 UQ9  plan-6   C7   0.020
 UQ9  plan-6   H8   0.020
 UQ9  plan-7   C51  0.020
 UQ9  plan-7   C49  0.020
 UQ9  plan-7   C50  0.020
 UQ9  plan-7   C48  0.020
 UQ9  plan-7   C47  0.020
 UQ9  plan-7   H48  0.020
 UQ9  plan-8   C46  0.020
 UQ9  plan-8   C44  0.020
 UQ9  plan-8   C45  0.020
 UQ9  plan-8   C43  0.020
 UQ9  plan-8   C42  0.020
 UQ9  plan-8   H43  0.020
 UQ9  plan-9   C41  0.020
 UQ9  plan-9   C39  0.020
 UQ9  plan-9   C40  0.020
 UQ9  plan-9   C38  0.020
 UQ9  plan-9   C37  0.020
 UQ9  plan-9   H38  0.020
 UQ9  plan-10  C36  0.020
 UQ9  plan-10  C34  0.020
 UQ9  plan-10  C35  0.020
 UQ9  plan-10  C33  0.020
 UQ9  plan-10  C32  0.020
 UQ9  plan-10  H33  0.020

