# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 14:53:19 2020
#   Inital geometry file: a 277 line input string
#   Ligand name: 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-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)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
 UQ7  UQ7  2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaen-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione  ligand  114  48  .  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_UQ7
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
 UQ7  C1    C  CR6   0   0.362  -0.3737   0.5385  -11.1441
 UQ7  C2    C  CR6   0   0.197   0.8619   1.2247  -11.6016
 UQ7  C3    C  CR6   0   0.196   1.9753   0.5235  -11.8500
 UQ7  C4    C  CR6   0   0.348   2.0059  -0.9408  -11.6124
 UQ7  C5    C  CR6   0  -0.106   0.7812  -1.6293  -11.1236
 UQ7  C6    C  CR6   0  -0.016  -0.3517  -0.9328  -10.9242
 UQ7  CM2   C  CH3   0  -0.413   0.3433   3.0260  -13.0002
 UQ7  CM3   C  CH3   0  -0.414   4.0575   1.4700  -11.3605
 UQ7  CM5   C  CH3   0  -0.721   0.9384  -3.0956  -10.8874
 UQ7  C7    C  CH2   0  -0.597  -1.6279  -1.5249  -10.3959
 UQ7  C8    C  C1    0  -0.260  -1.6407  -1.4118   -8.8969
 UQ7  C9    C  C     0   0.125  -2.4969  -0.7318   -8.1310
 UQ7  C10   C  CH3   0  -0.726  -3.6755   0.0405   -8.6419
 UQ7  C11   C  CH2   0  -0.484  -2.2955  -0.6968   -6.6388
 UQ7  C12   C  CH2   0  -0.491  -1.8462   0.6834   -6.1306
 UQ7  C13   C  C1    0  -0.263  -1.6576   0.6827   -4.6465
 UQ7  C14   C  C     0   0.106  -0.5145   0.7574   -3.9587
 UQ7  C15   C  CH3   0  -0.731   0.8439   0.9010   -4.5793
 UQ7  C16   C  CH2   0  -0.479  -0.5337   0.6707   -2.4551
 UQ7  O1    O  O     0  -0.360  -1.3769   1.1908  -10.9549
 UQ7  O2    O  O2    0  -0.467   0.8105   2.5587  -11.7347
 UQ7  O3    O  O2    0  -0.467   3.0865   1.0952  -12.3380
 UQ7  O4    O  O     0  -0.365   3.0268  -1.5592  -11.8254
 UQ7  C17   C  CH2   0  -0.491  -0.0019  -0.6710   -1.9232
 UQ7  C18   C  C1    0  -0.271   0.0143  -0.7083   -0.4257
 UQ7  C19   C  C     0   0.113  -0.8993  -1.2475    0.3857
 UQ7  C20   C  CH3   0  -0.729  -2.1297  -1.9634   -0.0881
 UQ7  C21   C  CH2   0  -0.481  -0.7470  -1.1421    1.8803
 UQ7  C22   C  CH2   0  -0.489  -1.6989  -0.1111    2.5110
 UQ7  C23   C  C1    0  -0.267  -1.5542  -0.0721    4.0005
 UQ7  C24   C  C     0   0.110  -0.9459   0.8597    4.7400
 UQ7  C25   C  CH3   0  -0.731  -0.3137   2.1028    4.1853
 UQ7  C26   C  CH2   0  -0.481  -0.8367   0.6936    6.2329
 UQ7  C27   C  CH2   0  -0.490   0.5919   0.3617    6.6974
 UQ7  C28   C  C1    0  -0.263   0.6825   0.2881    8.1889
 UQ7  C29   C  C     0   0.106   0.8291  -0.7957    8.9557
 UQ7  C30   C  CH3   0  -0.730   0.9678  -2.1958    8.4341
 UQ7  C31   C  CH2   0  -0.480   0.8447  -0.6611   10.4560
 UQ7  C32   C  CH2   0  -0.490  -0.4591  -1.1395   11.1167
 UQ7  C33   C  C1    0  -0.268  -0.3901  -1.0267   12.6085
 UQ7  C34   C  C     0   0.110  -0.9021  -0.0627   13.3779
 UQ7  C35   C  CH3   0  -0.728  -1.7107   1.0907   12.8615
 UQ7  C36   C  CH2   0  -0.484  -0.6601  -0.0676   14.8646
 UQ7  C37   C  CH2   0  -0.488   0.4169   0.9445   15.2904
 UQ7  C38   C  C1    0  -0.255   0.5792   0.9914   16.7775
 UQ7  C39   C  C     0   0.078   1.6187   0.5755   17.5060
 UQ7  C40   C  CH3   0  -0.705   1.6038   0.6798   19.0041
 UQ7  C41   C  CH3   0  -0.719   2.8755  -0.0192   16.9434
 UQ7  HM21  H  HCH3  0   0.248   0.3498   4.1122  -12.9554
 UQ7  HM22  H  HCH3  0   0.232   1.0017   2.6996  -13.8075
 UQ7  HM23  H  HCH3  0   0.232  -0.6734   2.6881  -13.2068
 UQ7  HM31  H  HCH3  0   0.248   4.8587   1.9773  -11.8921
 UQ7  HM32  H  HCH3  0   0.231   3.6304   2.1535  -10.6245
 UQ7  HM33  H  HCH3  0   0.233   4.4689   0.6004  -10.8456
 UQ7  HM51  H  HCH3  0   0.261   1.7171  -3.2836  -10.1470
 UQ7  HM52  H  HCH3  0   0.257   0.0243  -3.5578  -10.5286
 UQ7  HM53  H  HCH3  0   0.262   1.2395  -3.6084  -11.8018
 UQ7  H71   H  HCH2  0   0.275  -2.4795  -1.0173  -10.8442
 UQ7  H72   H  HCH2  0   0.271  -1.7032  -2.5729  -10.6908
 UQ7  H8    H  H     0   0.234  -0.8263  -1.9372   -8.4030
 UQ7  H101  H  HCH3  0   0.243  -3.8409  -0.0779   -9.7096
 UQ7  H102  H  HCH3  0   0.233  -4.5846  -0.2771   -8.1255
 UQ7  H103  H  HCH3  0   0.240  -3.5623   1.1087   -8.4461
 UQ7  H111  H  HCH2  0   0.228  -3.2263  -0.9750   -6.1325
 UQ7  H112  H  HCH2  0   0.236  -1.5449  -1.4356   -6.3474
 UQ7  H121  H  HCH2  0   0.238  -0.9333   0.9697   -6.6556
 UQ7  H122  H  HCH2  0   0.233  -2.6029   1.4299   -6.3900
 UQ7  H13   H  H     0   0.220  -2.5760   0.5743   -4.0718
 UQ7  H151  H  HCH3  0   0.241   0.8114   1.0492   -5.6568
 UQ7  H152  H  HCH3  0   0.234   1.3775   1.7494   -4.1434
 UQ7  H153  H  HCH3  0   0.237   1.4617   0.0194   -4.3921
 UQ7  H161  H  HCH2  0   0.225   0.0632   1.4836   -2.0270
 UQ7  H162  H  HCH2  0   0.233  -1.5541   0.8080   -2.0887
 UQ7  H171  H  HCH2  0   0.234  -0.6074  -1.4771   -2.3421
 UQ7  H172  H  HCH2  0   0.234   1.0163  -0.8330   -2.2876
 UQ7  H18   H  H     0   0.220   0.8590  -0.2035    0.0379
 UQ7  H201  H  HCH3  0   0.239  -2.2389  -1.9624   -1.1707
 UQ7  H202  H  HCH3  0   0.236  -2.1224  -3.0044    0.2453
 UQ7  H203  H  HCH3  0   0.237  -3.0323  -1.5128    0.3308
 UQ7  H211  H  HCH2  0   0.225  -0.9316  -2.1199    2.3390
 UQ7  H212  H  HCH2  0   0.234   0.2782  -0.8637    2.1355
 UQ7  H221  H  HCH2  0   0.235  -1.5012   0.8639    2.0625
 UQ7  H222  H  HCH2  0   0.232  -2.7320  -0.3659    2.2567
 UQ7  H23   H  H     0   0.220  -1.9628  -0.9347    4.5231
 UQ7  H251  H  HCH3  0   0.241  -0.4737   2.2279    3.1166
 UQ7  H252  H  HCH3  0   0.234  -0.7073   2.9896    4.6882
 UQ7  H253  H  HCH3  0   0.238   0.7660   2.1063    4.3521
 UQ7  H261  H  HCH2  0   0.225  -1.1641   1.6127    6.7321
 UQ7  H262  H  HCH2  0   0.234  -1.5043  -0.1027    6.5716
 UQ7  H271  H  HCH2  0   0.235   0.9080  -0.5691    6.2233
 UQ7  H272  H  HCH2  0   0.232   1.2765   1.1375    6.3413
 UQ7  H28   H  H     0   0.219   0.5822   1.2463    8.6960
 UQ7  H301  H  HCH3  0   0.241   0.9251  -2.2604    7.3485
 UQ7  H302  H  HCH3  0   0.235   1.9165  -2.6329    8.7568
 UQ7  H303  H  HCH3  0   0.237   0.1816  -2.8428    8.8304
 UQ7  H311  H  HCH2  0   0.226   1.6820  -1.2325   10.8722
 UQ7  H312  H  HCH2  0   0.234   1.0115   0.3822   10.7348
 UQ7  H321  H  HCH2  0   0.233  -1.2910  -0.5654   10.7043
 UQ7  H322  H  HCH2  0   0.233  -0.6437  -2.1833   10.8473
 UQ7  H33   H  H     0   0.220   0.1836  -1.8079   13.1030
 UQ7  H351  H  HCH3  0   0.238  -1.7663   1.1269   11.7755
 UQ7  H352  H  HCH3  0   0.236  -2.7332   1.0456   13.2456
 UQ7  H353  H  HCH3  0   0.236  -1.2978   2.0437   13.1992
 UQ7  H361  H  HCH2  0   0.226  -1.5918   0.1615   15.3939
 UQ7  H362  H  HCH2  0   0.235  -0.3484  -1.0623   15.1917
 UQ7  H371  H  HCH2  0   0.236   1.3519   0.6892   14.7886
 UQ7  H372  H  HCH2  0   0.231   0.1384   1.9412   14.9337
 UQ7  H38   H  H     0   0.220  -0.2761   1.3969   17.3145
 UQ7  H401  H  HCH3  0   0.230   2.4177   1.3175   19.3595
 UQ7  H402  H  HCH3  0   0.235   0.6665   1.0894   19.3798
 UQ7  H403  H  HCH3  0   0.230   1.7560  -0.2991   19.4663
 UQ7  H411  H  HCH3  0   0.239   2.8931  -0.0564   15.8565
 UQ7  H412  H  HCH3  0   0.233   3.7493   0.5488   17.2733
 UQ7  H413  H  HCH3  0   0.234   3.0156  -1.0382   17.3131

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
 UQ7  C1   C2    single  1.486  0.020  1.486
 UQ7  C1   C6    single  1.488  0.020  1.488
 UQ7  C1   O1    double  1.211  0.020  1.211
 UQ7  C2   C3    double  1.339  0.020  1.339
 UQ7  C2   O2    single  1.342  0.020  1.342
 UQ7  C3   C4    single  1.484  0.020  1.484
 UQ7  C3   O3    single  1.342  0.020  1.342
 UQ7  C4   C5    single  1.487  0.020  1.487
 UQ7  C4   O4    double  1.212  0.020  1.212
 UQ7  C5   C6    double  1.345  0.020  1.345
 UQ7  C5   CM5   single  1.493  0.020  1.493
 UQ7  C6   C7    single  1.503  0.020  1.503
 UQ7  CM2  O2    single  1.428  0.020  1.428
 UQ7  CM2  HM21  single  0.970  0.020  1.090
 UQ7  CM2  HM22  single  0.970  0.020  1.090
 UQ7  CM2  HM23  single  0.970  0.020  1.090
 UQ7  CM3  O3    single  1.428  0.020  1.428
 UQ7  CM3  HM31  single  0.970  0.020  1.090
 UQ7  CM3  HM32  single  0.970  0.020  1.090
 UQ7  CM3  HM33  single  0.970  0.020  1.090
 UQ7  CM5  HM51  single  0.970  0.020  1.090
 UQ7  CM5  HM52  single  0.970  0.020  1.090
 UQ7  CM5  HM53  single  0.970  0.020  1.090
 UQ7  C7   C8    single  1.503  0.020  1.503
 UQ7  C7   H71   single  0.970  0.020  1.090
 UQ7  C7   H72   single  0.970  0.020  1.090
 UQ7  C8   C9    double  1.335  0.020  1.335
 UQ7  C8   H8    single  0.930  0.020  1.080
 UQ7  C9   C10   single  1.499  0.020  1.499
 UQ7  C9   C11   single  1.506  0.020  1.506
 UQ7  C10  H101  single  0.970  0.020  1.090
 UQ7  C10  H102  single  0.970  0.020  1.090
 UQ7  C10  H103  single  0.970  0.020  1.090
 UQ7  C11  C12   single  1.538  0.020  1.538
 UQ7  C11  H111  single  0.970  0.020  1.090
 UQ7  C11  H112  single  0.970  0.020  1.090
 UQ7  C12  C13   single  1.496  0.020  1.496
 UQ7  C12  H121  single  0.970  0.020  1.090
 UQ7  C12  H122  single  0.970  0.020  1.090
 UQ7  C13  C14   double  1.336  0.020  1.336
 UQ7  C13  H13   single  0.930  0.020  1.080
 UQ7  C14  C15   single  1.500  0.020  1.500
 UQ7  C14  C16   single  1.506  0.020  1.506
 UQ7  C15  H151  single  0.970  0.020  1.090
 UQ7  C15  H152  single  0.970  0.020  1.090
 UQ7  C15  H153  single  0.970  0.020  1.090
 UQ7  C16  C17   single  1.538  0.020  1.538
 UQ7  C16  H161  single  0.970  0.020  1.090
 UQ7  C16  H162  single  0.970  0.020  1.090
 UQ7  C17  C18   single  1.498  0.020  1.498
 UQ7  C17  H171  single  0.970  0.020  1.090
 UQ7  C17  H172  single  0.970  0.020  1.090
 UQ7  C18  C19   double  1.336  0.020  1.336
 UQ7  C18  H18   single  0.930  0.020  1.080
 UQ7  C19  C20   single  1.500  0.020  1.500
 UQ7  C19  C21   single  1.506  0.020  1.506
 UQ7  C20  H201  single  0.970  0.020  1.090
 UQ7  C20  H202  single  0.970  0.020  1.090
 UQ7  C20  H203  single  0.970  0.020  1.090
 UQ7  C21  C22   single  1.538  0.020  1.538
 UQ7  C21  H211  single  0.970  0.020  1.090
 UQ7  C21  H212  single  0.970  0.020  1.090
 UQ7  C22  C23   single  1.497  0.020  1.497
 UQ7  C22  H221  single  0.970  0.020  1.090
 UQ7  C22  H222  single  0.970  0.020  1.090
 UQ7  C23  C24   double  1.336  0.020  1.336
 UQ7  C23  H23   single  0.930  0.020  1.080
 UQ7  C24  C25   single  1.501  0.020  1.501
 UQ7  C24  C26   single  1.506  0.020  1.506
 UQ7  C25  H251  single  0.970  0.020  1.090
 UQ7  C25  H252  single  0.970  0.020  1.090
 UQ7  C25  H253  single  0.970  0.020  1.090
 UQ7  C26  C27   single  1.538  0.020  1.538
 UQ7  C26  H261  single  0.970  0.020  1.090
 UQ7  C26  H262  single  0.970  0.020  1.090
 UQ7  C27  C28   single  1.496  0.020  1.496
 UQ7  C27  H271  single  0.970  0.020  1.090
 UQ7  C27  H272  single  0.970  0.020  1.090
 UQ7  C28  C29   double  1.336  0.020  1.336
 UQ7  C28  H28   single  0.930  0.020  1.080
 UQ7  C29  C30   single  1.501  0.020  1.501
 UQ7  C29  C31   single  1.506  0.020  1.506
 UQ7  C30  H301  single  0.970  0.020  1.090
 UQ7  C30  H302  single  0.970  0.020  1.090
 UQ7  C30  H303  single  0.970  0.020  1.090
 UQ7  C31  C32   single  1.538  0.020  1.538
 UQ7  C31  H311  single  0.970  0.020  1.090
 UQ7  C31  H312  single  0.970  0.020  1.090
 UQ7  C32  C33   single  1.498  0.020  1.498
 UQ7  C32  H321  single  0.970  0.020  1.090
 UQ7  C32  H322  single  0.970  0.020  1.090
 UQ7  C33  C34   double  1.335  0.020  1.335
 UQ7  C33  H33   single  0.930  0.020  1.080
 UQ7  C34  C35   single  1.500  0.020  1.500
 UQ7  C34  C36   single  1.506  0.020  1.506
 UQ7  C35  H351  single  0.970  0.020  1.090
 UQ7  C35  H352  single  0.970  0.020  1.090
 UQ7  C35  H353  single  0.970  0.020  1.090
 UQ7  C36  C37   single  1.538  0.020  1.538
 UQ7  C36  H361  single  0.970  0.020  1.090
 UQ7  C36  H362  single  0.970  0.020  1.090
 UQ7  C37  C38   single  1.497  0.020  1.497
 UQ7  C37  H371  single  0.970  0.020  1.090
 UQ7  C37  H372  single  0.970  0.020  1.090
 UQ7  C38  C39   double  1.336  0.020  1.336
 UQ7  C38  H38   single  0.930  0.020  1.080
 UQ7  C39  C40   single  1.502  0.020  1.502
 UQ7  C39  C41   single  1.500  0.020  1.500
 UQ7  C40  H401  single  0.970  0.020  1.090
 UQ7  C40  H402  single  0.970  0.020  1.090
 UQ7  C40  H403  single  0.970  0.020  1.090
 UQ7  C41  H411  single  0.970  0.020  1.090
 UQ7  C41  H412  single  0.970  0.020  1.090
 UQ7  C41  H413  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
 UQ7  O1    C1   C6    121.44  3.000
 UQ7  O1    C1   C2    119.22  3.000
 UQ7  C6    C1   C2    119.34  3.000
 UQ7  O2    C2   C3    122.29  3.000
 UQ7  O2    C2   C1    117.25  3.000
 UQ7  C3    C2   C1    120.45  3.000
 UQ7  O3    C3   C4    117.50  3.000
 UQ7  O3    C3   C2    122.21  3.000
 UQ7  C4    C3   C2    120.28  3.000
 UQ7  O4    C4   C5    121.00  3.000
 UQ7  O4    C4   C3    119.50  3.000
 UQ7  C5    C4   C3    119.50  3.000
 UQ7  CM5   C5   C6    125.00  3.000
 UQ7  CM5   C5   C4    114.82  3.000
 UQ7  C6    C5   C4    120.18  3.000
 UQ7  C7    C6   C5    124.30  3.000
 UQ7  C7    C6   C1    115.41  3.000
 UQ7  C5    C6   C1    120.18  3.000
 UQ7  HM23  CM2  HM22  109.23  3.000
 UQ7  HM23  CM2  HM21  108.83  3.000
 UQ7  HM22  CM2  HM21  109.00  3.000
 UQ7  HM23  CM2  O2    111.80  3.000
 UQ7  HM22  CM2  O2    111.12  3.000
 UQ7  HM21  CM2  O2    106.77  3.000
 UQ7  HM33  CM3  HM32  109.17  3.000
 UQ7  HM33  CM3  HM31  108.96  3.000
 UQ7  HM32  CM3  HM31  109.02  3.000
 UQ7  HM33  CM3  O3    111.73  3.000
 UQ7  HM32  CM3  O3    111.09  3.000
 UQ7  HM31  CM3  O3    106.79  3.000
 UQ7  HM53  CM5  HM52  108.02  3.000
 UQ7  HM53  CM5  HM51  106.91  3.000
 UQ7  HM52  CM5  HM51  107.66  3.000
 UQ7  HM53  CM5  C5    110.98  3.000
 UQ7  HM52  CM5  C5    112.45  3.000
 UQ7  HM51  CM5  C5    110.59  3.000
 UQ7  H72   C7   H71   106.42  3.000
 UQ7  H72   C7   C8    109.94  3.000
 UQ7  H71   C7   C8    111.66  3.000
 UQ7  H72   C7   C6    110.00  3.000
 UQ7  H71   C7   C6    109.64  3.000
 UQ7  C8    C7   C6    109.15  3.000
 UQ7  H8    C8   C9    117.76  3.000
 UQ7  H8    C8   C7    114.21  3.000
 UQ7  C9    C8   C7    128.01  3.000
 UQ7  C11   C9   C10   115.52  3.000
 UQ7  C11   C9   C8    119.63  3.000
 UQ7  C10   C9   C8    124.84  3.000
 UQ7  H103  C10  H102  106.61  3.000
 UQ7  H103  C10  H101  107.36  3.000
 UQ7  H102  C10  H101  107.82  3.000
 UQ7  H103  C10  C9    111.19  3.000
 UQ7  H102  C10  C9    110.09  3.000
 UQ7  H101  C10  C9    113.48  3.000
 UQ7  H112  C11  H111  106.78  3.000
 UQ7  H112  C11  C12   108.54  3.000
 UQ7  H111  C11  C12   108.87  3.000
 UQ7  H112  C11  C9    109.90  3.000
 UQ7  H111  C11  C9    109.78  3.000
 UQ7  C12   C11  C9    112.79  3.000
 UQ7  H122  C12  H121  106.58  3.000
 UQ7  H122  C12  C13   108.82  3.000
 UQ7  H121  C12  C13   111.84  3.000
 UQ7  H122  C12  C11   109.38  3.000
 UQ7  H121  C12  C11   108.72  3.000
 UQ7  C13   C12  C11   111.36  3.000
 UQ7  H13   C13  C14   117.09  3.000
 UQ7  H13   C13  C12   114.67  3.000
 UQ7  C14   C13  C12   128.20  3.000
 UQ7  C16   C14  C15   115.46  3.000
 UQ7  C16   C14  C13   119.99  3.000
 UQ7  C15   C14  C13   124.54  3.000
 UQ7  H153  C15  H152  106.38  3.000
 UQ7  H153  C15  H151  107.25  3.000
 UQ7  H152  C15  H151  107.69  3.000
 UQ7  H153  C15  C14   111.33  3.000
 UQ7  H152  C15  C14   110.57  3.000
 UQ7  H151  C15  C14   113.30  3.000
 UQ7  H162  C16  H161  106.52  3.000
 UQ7  H162  C16  C17   108.45  3.000
 UQ7  H161  C16  C17   108.89  3.000
 UQ7  H162  C16  C14   109.83  3.000
 UQ7  H161  C16  C14   109.90  3.000
 UQ7  C17   C16  C14   113.02  3.000
 UQ7  CM2   O2   C2    115.21  3.000
 UQ7  CM3   O3   C3    115.22  3.000
 UQ7  H172  C17  H171  106.21  3.000
 UQ7  H172  C17  C18   108.62  3.000
 UQ7  H171  C17  C18   111.78  3.000
 UQ7  H172  C17  C16   109.63  3.000
 UQ7  H171  C17  C16   108.64  3.000
 UQ7  C18   C17  C16   111.79  3.000
 UQ7  H18   C18  C19   117.36  3.000
 UQ7  H18   C18  C17   115.01  3.000
 UQ7  C19   C18  C17   127.59  3.000
 UQ7  C21   C19  C20   115.45  3.000
 UQ7  C21   C19  C18   120.37  3.000
 UQ7  C20   C19  C18   124.18  3.000
 UQ7  H203  C20  H202  106.34  3.000
 UQ7  H203  C20  H201  107.35  3.000
 UQ7  H202  C20  H201  107.75  3.000
 UQ7  H203  C20  C19   111.09  3.000
 UQ7  H202  C20  C19   110.65  3.000
 UQ7  H201  C20  C19   113.33  3.000
 UQ7  H212  C21  H211  106.72  3.000
 UQ7  H212  C21  C22   108.31  3.000
 UQ7  H211  C21  C22   108.79  3.000
 UQ7  H212  C21  C19   110.15  3.000
 UQ7  H211  C21  C19   109.63  3.000
 UQ7  C22   C21  C19   113.02  3.000
 UQ7  H222  C22  H221  106.47  3.000
 UQ7  H222  C22  C23   109.19  3.000
 UQ7  H221  C22  C23   111.60  3.000
 UQ7  H222  C22  C21   109.45  3.000
 UQ7  H221  C22  C21   108.56  3.000
 UQ7  C23   C22  C21   111.44  3.000
 UQ7  H23   C23  C24   117.25  3.000
 UQ7  H23   C23  C22   114.89  3.000
 UQ7  C24   C23  C22   127.80  3.000
 UQ7  C26   C24  C25   115.29  3.000
 UQ7  C26   C24  C23   120.32  3.000
 UQ7  C25   C24  C23   124.39  3.000
 UQ7  H253  C25  H252  106.45  3.000
 UQ7  H253  C25  H251  107.16  3.000
 UQ7  H252  C25  H251  107.81  3.000
 UQ7  H253  C25  C24   111.25  3.000
 UQ7  H252  C25  C24   110.51  3.000
 UQ7  H251  C25  C24   113.35  3.000
 UQ7  H262  C26  H261  106.70  3.000
 UQ7  H262  C26  C27   108.45  3.000
 UQ7  H261  C26  C27   108.71  3.000
 UQ7  H262  C26  C24   110.07  3.000
 UQ7  H261  C26  C24   109.72  3.000
 UQ7  C27   C26  C24   112.98  3.000
 UQ7  H272  C27  H271  106.39  3.000
 UQ7  H272  C27  C28   108.75  3.000
 UQ7  H271  C27  C28   111.94  3.000
 UQ7  H272  C27  C26   109.26  3.000
 UQ7  H271  C27  C26   108.77  3.000
 UQ7  C28   C27  C26   111.58  3.000
 UQ7  H28   C28  C29   117.19  3.000
 UQ7  H28   C28  C27   114.55  3.000
 UQ7  C29   C28  C27   128.23  3.000
 UQ7  C31   C29  C30   115.38  3.000
 UQ7  C31   C29  C28   120.03  3.000
 UQ7  C30   C29  C28   124.59  3.000
 UQ7  H303  C30  H302  106.29  3.000
 UQ7  H303  C30  H301  107.36  3.000
 UQ7  H302  C30  H301  107.75  3.000
 UQ7  H303  C30  C29   111.10  3.000
 UQ7  H302  C30  C29   110.53  3.000
 UQ7  H301  C30  C29   113.48  3.000
 UQ7  H312  C31  H311  106.51  3.000
 UQ7  H312  C31  C32   108.47  3.000
 UQ7  H311  C31  C32   108.81  3.000
 UQ7  H312  C31  C29   109.93  3.000
 UQ7  H311  C31  C29   109.85  3.000
 UQ7  C32   C31  C29   113.04  3.000
 UQ7  H322  C32  H321  106.28  3.000
 UQ7  H322  C32  C33   108.97  3.000
 UQ7  H321  C32  C33   111.83  3.000
 UQ7  H322  C32  C31   109.52  3.000
 UQ7  H321  C32  C31   108.67  3.000
 UQ7  C33   C32  C31   111.43  3.000
 UQ7  H33   C33  C34   117.29  3.000
 UQ7  H33   C33  C32   115.02  3.000
 UQ7  C34   C33  C32   127.63  3.000
 UQ7  C36   C34  C35   115.39  3.000
 UQ7  C36   C34  C33   120.31  3.000
 UQ7  C35   C34  C33   124.29  3.000
 UQ7  H353  C35  H352  106.32  3.000
 UQ7  H353  C35  H351  107.39  3.000
 UQ7  H352  C35  H351  107.72  3.000
 UQ7  H353  C35  C34   111.14  3.000
 UQ7  H352  C35  C34   110.58  3.000
 UQ7  H351  C35  C34   113.37  3.000
 UQ7  H362  C36  H361  106.76  3.000
 UQ7  H362  C36  C37   108.45  3.000
 UQ7  H361  C36  C37   108.91  3.000
 UQ7  H362  C36  C34   110.14  3.000
 UQ7  H361  C36  C34   109.84  3.000
 UQ7  C37   C36  C34   112.56  3.000
 UQ7  H372  C37  H371  106.33  3.000
 UQ7  H372  C37  C38   108.84  3.000
 UQ7  H371  C37  C38   111.80  3.000
 UQ7  H372  C37  C36   109.31  3.000
 UQ7  H371  C37  C36   108.58  3.000
 UQ7  C38   C37  C36   111.81  3.000
 UQ7  H38   C38  C39   117.29  3.000
 UQ7  H38   C38  C37   114.63  3.000
 UQ7  C39   C38  C37   128.06  3.000
 UQ7  C41   C39  C40   114.21  3.000
 UQ7  C41   C39  C38   124.82  3.000
 UQ7  C40   C39  C38   120.97  3.000
 UQ7  H403  C40  H402  108.09  3.000
 UQ7  H403  C40  H401  106.33  3.000
 UQ7  H402  C40  H401  108.00  3.000
 UQ7  H403  C40  C39   110.99  3.000
 UQ7  H402  C40  C39   112.25  3.000
 UQ7  H401  C40  C39   110.94  3.000
 UQ7  H413  C41  H412  106.26  3.000
 UQ7  H413  C41  H411  107.70  3.000
 UQ7  H412  C41  H411  107.84  3.000
 UQ7  H413  C41  C39   110.50  3.000
 UQ7  H412  C41  C39   110.52  3.000
 UQ7  H411  C41  C39   113.70  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
 UQ7  Var_01  C8    C7   C6   C1    -85.44  30.0  3
 UQ7  Var_02  HM51  CM5  C5   C4     59.40  30.0  3
 UQ7  Var_03  C9    C8   C7   C6    117.50  30.0  3
 UQ7  Var_04  HM21  CM2  O2   C2    179.58  30.0  3
 UQ7  Var_05  HM31  CM3  O3   C3   -176.08  30.0  3
 UQ7  Var_06  C10   C9   C8   C7      2.08   0.0  2
 UQ7  Var_07  C15   C14  C13  C12     1.91   0.0  2
 UQ7  Var_08  C20   C19  C18  C17     1.54   0.0  2
 UQ7  Var_09  C25   C24  C23  C22     2.12   0.0  2
 UQ7  Var_10  C30   C29  C28  C27     1.57   0.0  2
 UQ7  Var_11  C35   C34  C33  C32     2.51   0.0  2
 UQ7  Var_12  C40   C39  C38  C37  -179.01   0.0  2
 UQ7  Var_13  C12   C11  C9   C8    109.52  30.0  3
 UQ7  Var_14  C13   C12  C11  C9    179.92  30.0  3
 UQ7  Var_15  C14   C13  C12  C11   109.55  30.0  3
 UQ7  Var_16  C17   C16  C14  C13   106.74  30.0  3
 UQ7  Var_17  C18   C17  C16  C14   177.89  30.0  3
 UQ7  Var_18  C19   C18  C17  C16    97.76  30.0  3
 UQ7  Var_19  C22   C21  C19  C18   104.89  30.0  3
 UQ7  Var_20  C23   C22  C21  C19   177.86  30.0  3
 UQ7  Var_21  C24   C23  C22  C21   104.86  30.0  3
 UQ7  Var_22  C27   C26  C24  C23   107.76  30.0  3
 UQ7  Var_23  C28   C27  C26  C24   176.44  30.0  3
 UQ7  Var_24  C29   C28  C27  C26   107.74  30.0  3
 UQ7  Var_25  C32   C31  C29  C28   105.29  30.0  3
 UQ7  Var_26  C33   C32  C31  C29   178.37  30.0  3
 UQ7  Var_27  C34   C33  C32  C31    99.76  30.0  3
 UQ7  Var_28  C37   C36  C34  C33   102.49  30.0  3
 UQ7  Var_29  C38   C37  C36  C34   176.18  30.0  3
 UQ7  Var_30  C39   C38  C37  C36   111.00  30.0  3
 UQ7  Var_31  H101  C10  C9   C8      5.76  30.0  3
 UQ7  Var_32  H151  C15  C14  C13     6.28  30.0  3
 UQ7  Var_33  H201  C20  C19  C18    -2.85  30.0  3
 UQ7  Var_34  H251  C25  C24  C23     5.27  30.0  3
 UQ7  Var_35  H301  C30  C29  C28    -0.77  30.0  3
 UQ7  Var_36  H351  C35  C34  C33    -5.56  30.0  3
 UQ7  Var_37  H401  C40  C39  C38  -119.24  30.0  3
 UQ7  Var_38  H411  C41  C39  C38     2.09  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
 UQ7  plan-1  C1   0.020
 UQ7  plan-1  C2   0.020
 UQ7  plan-1  C3   0.020
 UQ7  plan-1  C4   0.020
 UQ7  plan-1  C5   0.020
 UQ7  plan-1  C6   0.020
 UQ7  plan-1  CM5  0.020
 UQ7  plan-1  C7   0.020
 UQ7  plan-1  O1   0.020
 UQ7  plan-1  O2   0.020
 UQ7  plan-1  O3   0.020
 UQ7  plan-1  O4   0.020
 UQ7  plan-2  C27  0.020
 UQ7  plan-2  C28  0.020
 UQ7  plan-2  C29  0.020
 UQ7  plan-2  C30  0.020
 UQ7  plan-2  C31  0.020
 UQ7  plan-2  H28  0.020
 UQ7  plan-3  C32  0.020
 UQ7  plan-3  C33  0.020
 UQ7  plan-3  C34  0.020
 UQ7  plan-3  C35  0.020
 UQ7  plan-3  C36  0.020
 UQ7  plan-3  H33  0.020
 UQ7  plan-4  C37  0.020
 UQ7  plan-4  C38  0.020
 UQ7  plan-4  C39  0.020
 UQ7  plan-4  C40  0.020
 UQ7  plan-4  C41  0.020
 UQ7  plan-4  H38  0.020
 UQ7  plan-5  C7   0.020
 UQ7  plan-5  C8   0.020
 UQ7  plan-5  C9   0.020
 UQ7  plan-5  C10  0.020
 UQ7  plan-5  C11  0.020
 UQ7  plan-5  H8   0.020
 UQ7  plan-6  C12  0.020
 UQ7  plan-6  C13  0.020
 UQ7  plan-6  C14  0.020
 UQ7  plan-6  C15  0.020
 UQ7  plan-6  C16  0.020
 UQ7  plan-6  H13  0.020
 UQ7  plan-7  C17  0.020
 UQ7  plan-7  C18  0.020
 UQ7  plan-7  C19  0.020
 UQ7  plan-7  C20  0.020
 UQ7  plan-7  C21  0.020
 UQ7  plan-7  H18  0.020
 UQ7  plan-8  C22  0.020
 UQ7  plan-8  C23  0.020
 UQ7  plan-8  C24  0.020
 UQ7  plan-8  C25  0.020
 UQ7  plan-8  C26  0.020
 UQ7  plan-8  H23  0.020

