# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 11:13:26 2020
#   Inital geometry file: a 217 line input string
#   Ligand name: 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-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)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
 UQ5  UQ5  2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]cyclohexa-2,5-diene-1,4-dione  ligand  88  38  .  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_UQ5
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
 UQ5  C1    C  CR6   0  -0.107    7.4579   0.3316   1.7701
 UQ5  C2    C  CR6   0   0.349    8.1267   1.4785   1.0988
 UQ5  C3    C  CR6   0   0.197    8.3294   1.4489  -0.3711
 UQ5  C4    C  CR6   0   0.196    7.9025   0.4030  -1.0902
 UQ5  C5    C  CR6   0   0.362    7.2756  -0.7654  -0.4206
 UQ5  C6    C  CR6   0  -0.015    7.0661  -0.7366   1.0527
 UQ5  C1M   C  CH3   0  -0.721    7.2648   0.4947   3.2422
 UQ5  C3M   C  CH3   0  -0.414    8.1706   3.6283  -1.2108
 UQ5  C4M   C  CH3   0  -0.413    9.1785  -0.2731  -2.9317
 UQ5  C7    C  CH2   0  -0.594    6.3384  -1.9222   1.6209
 UQ5  C8    C  C1    0  -0.264    4.8568  -1.7080   1.4858
 UQ5  C9    C  C     0   0.129    3.9858  -2.4290   0.7764
 UQ5  C10   C  CH3   0  -0.726    4.3381  -3.6468  -0.0245
 UQ5  C11   C  CH2   0  -0.487    2.5356  -2.0257   0.7381
 UQ5  C12   C  CH2   0  -0.492    2.0721  -1.5753  -0.6563
 UQ5  C13   C  C1    0  -0.265    0.6020  -1.2976  -0.6793
 UQ5  C14   C  C     0   0.107   -0.0218  -0.1192  -0.7633
 UQ5  C15   C  CH3   0  -0.730    0.6718   1.2048  -0.8887
 UQ5  C16   C  CH2   0  -0.478   -1.5262  -0.0657  -0.7135
 UQ5  C17   C  CH2   0  -0.491   -2.0719   0.4868   0.6138
 UQ5  C18   C  C1    0  -0.270   -3.5694   0.5183   0.6182
 UQ5  C19   C  C     0   0.112   -4.4004  -0.3706   1.1686
 UQ5  C20   C  CH3   0  -0.729   -3.9558  -1.5737   1.9478
 UQ5  C21   C  CH2   0  -0.482   -5.8908  -0.2209   1.0108
 UQ5  C22   C  CH2   0  -0.488   -6.4844  -1.2105  -0.0064
 UQ5  C23   C  C1    0  -0.271   -7.9763  -1.1087  -0.0691
 UQ5  C24   C  C     0   0.113   -8.7281  -0.6001  -1.0496
 UQ5  C25   C  CH3   0  -0.734   -8.1865  -0.0424  -2.3334
 UQ5  C26   C  CH2   0  -0.482  -10.2261  -0.5439  -0.9070
 UQ5  C27   C  CH2   0  -0.492  -10.7725   0.8891  -0.8040
 UQ5  C28   C  C1    0  -0.253  -12.2666   0.9064  -0.7192
 UQ5  C29   C  C     0   0.077  -13.0275   1.2553   0.3215
 UQ5  C30   C  CH3   0  -0.719  -12.5031   1.7301   1.6444
 UQ5  C31   C  CH3   0  -0.706  -14.5256   1.1968   0.2380
 UQ5  O2    O  O     0  -0.366    8.5146   2.4343   1.7357
 UQ5  O3    O  O2    0  -0.467    8.9752   2.4833  -0.9296
 UQ5  O4    O  O2    0  -0.467    8.0050   0.3639  -2.4272
 UQ5  O5    O  O     0  -0.360    6.9403  -1.7188  -1.0884
 UQ5  H1M1  H  HCH3  0   0.261    8.1996   0.7630   3.7339
 UQ5  H1M2  H  HCH3  0   0.262    6.5552   1.2987   3.4467
 UQ5  H1M3  H  HCH3  0   0.256    6.8844  -0.4065   3.7124
 UQ5  H3M1  H  HCH3  0   0.231    7.3821   3.3876  -1.9264
 UQ5  H3M2  H  HCH3  0   0.233    7.7203   4.0424  -0.3078
 UQ5  H3M3  H  HCH3  0   0.248    8.8301   4.3740  -1.6482
 UQ5  H4M1  H  HCH3  0   0.231   10.0813   0.2347  -2.5869
 UQ5  H4M2  H  HCH3  0   0.232    9.2250  -1.3242  -2.6427
 UQ5  H4M3  H  HCH3  0   0.248    9.1291  -0.2084  -4.0159
 UQ5  H71   H  HCH2  0   0.274    6.6621  -2.8282   1.1122
 UQ5  H72   H  HCH2  0   0.271    6.5958  -2.0497   2.6732
 UQ5  H8    H  H     0   0.235    4.4787  -0.8436   2.0267
 UQ5  H101  H  HCH3  0   0.243    5.3241  -4.0432   0.2069
 UQ5  H102  H  HCH3  0   0.232    3.6087  -4.4404   0.1519
 UQ5  H103  H  HCH3  0   0.241    4.3178  -3.4339  -1.0953
 UQ5  H111  H  HCH2  0   0.228    1.9149  -2.8698   1.0596
 UQ5  H112  H  HCH2  0   0.236    2.3528  -1.2143   1.4471
 UQ5  H121  H  HCH2  0   0.238    2.6576  -0.7054  -0.9597
 UQ5  H122  H  HCH2  0   0.235    2.2883  -2.3642  -1.3830
 UQ5  H13   H  H     0   0.220   -0.0247  -2.1831  -0.5871
 UQ5  H151  H  HCH3  0   0.241    1.7512   1.1157  -0.9943
 UQ5  H152  H  HCH3  0   0.234    0.2960   1.7541  -1.7555
 UQ5  H153  H  HCH3  0   0.237    0.4820   1.8367  -0.0177
 UQ5  H161  H  HCH2  0   0.225   -1.9052   0.5502  -1.5367
 UQ5  H162  H  HCH2  0   0.234   -1.9348  -1.0682  -0.8627
 UQ5  H171  H  HCH2  0   0.234   -1.6778  -0.1178   1.4328
 UQ5  H172  H  HCH2  0   0.233   -1.6960   1.5011   0.7741
 UQ5  H18   H  H     0   0.220   -4.0140   1.3463   0.0700
 UQ5  H201  H  HCH3  0   0.239   -2.8752  -1.6978   1.9725
 UQ5  H202  H  HCH3  0   0.236   -4.3080  -1.5138   2.9809
 UQ5  H203  H  HCH3  0   0.237   -4.3787  -2.4904   1.5310
 UQ5  H211  H  HCH2  0   0.225   -6.3812  -0.3719   1.9788
 UQ5  H212  H  HCH2  0   0.235   -6.1368   0.7940   0.6892
 UQ5  H221  H  HCH2  0   0.236   -6.0247  -1.0270  -0.9790
 UQ5  H222  H  HCH2  0   0.231   -6.2098  -2.2309   0.2781
 UQ5  H23   H  H     0   0.220   -8.4937  -1.4719   0.8168
 UQ5  H251  H  HCH3  0   0.243   -7.1206  -0.2161  -2.4631
 UQ5  H252  H  HCH3  0   0.233   -8.7033  -0.4819  -3.1900
 UQ5  H253  H  HCH3  0   0.240   -8.3489   1.0362  -2.3963
 UQ5  H261  H  HCH2  0   0.225  -10.6940  -1.0369  -1.7677
 UQ5  H262  H  HCH2  0   0.233  -10.5381  -1.1005  -0.0200
 UQ5  H271  H  HCH2  0   0.235  -10.3137   1.3823   0.0551
 UQ5  H272  H  HCH2  0   0.234  -10.4627   1.4578  -1.6859
 UQ5  H28   H  H     0   0.220  -12.7759   0.5679  -1.6196
 UQ5  H301  H  HCH3  0   0.239  -11.4180   1.7055   1.7195
 UQ5  H302  H  HCH3  0   0.234  -12.8283   2.7550   1.8410
 UQ5  H303  H  HCH3  0   0.233  -12.9078   1.1191   2.4552
 UQ5  H311  H  HCH3  0   0.236  -14.8713   0.8610  -0.7393
 UQ5  H312  H  HCH3  0   0.230  -14.9317   0.5176   0.9924
 UQ5  H313  H  HCH3  0   0.230  -14.9680   2.1767   0.4367

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
 UQ5  C1   C2    single  1.488  0.020  1.488
 UQ5  C1   C6    double  1.345  0.020  1.345
 UQ5  C1   C1M   single  1.494  0.020  1.494
 UQ5  C2   C3    single  1.484  0.020  1.484
 UQ5  C2   O2    double  1.212  0.020  1.212
 UQ5  C3   C4    double  1.339  0.020  1.339
 UQ5  C3   O3    single  1.341  0.020  1.341
 UQ5  C4   C5    single  1.486  0.020  1.486
 UQ5  C4   O4    single  1.341  0.020  1.341
 UQ5  C5   C6    single  1.488  0.020  1.488
 UQ5  C5   O5    double  1.211  0.020  1.211
 UQ5  C6   C7    single  1.503  0.020  1.503
 UQ5  C1M  H1M1  single  0.970  0.020  1.090
 UQ5  C1M  H1M2  single  0.970  0.020  1.090
 UQ5  C1M  H1M3  single  0.970  0.020  1.090
 UQ5  C3M  O3    single  1.427  0.020  1.427
 UQ5  C3M  H3M1  single  0.970  0.020  1.090
 UQ5  C3M  H3M2  single  0.970  0.020  1.090
 UQ5  C3M  H3M3  single  0.970  0.020  1.090
 UQ5  C4M  O4    single  1.427  0.020  1.427
 UQ5  C4M  H4M1  single  0.970  0.020  1.090
 UQ5  C4M  H4M2  single  0.970  0.020  1.090
 UQ5  C4M  H4M3  single  0.970  0.020  1.090
 UQ5  C7   C8    single  1.503  0.020  1.503
 UQ5  C7   H71   single  0.970  0.020  1.090
 UQ5  C7   H72   single  0.970  0.020  1.090
 UQ5  C8   C9    double  1.335  0.020  1.335
 UQ5  C8   H8    single  0.930  0.020  1.080
 UQ5  C9   C10   single  1.500  0.020  1.500
 UQ5  C9   C11   single  1.506  0.020  1.506
 UQ5  C10  H101  single  0.970  0.020  1.090
 UQ5  C10  H102  single  0.970  0.020  1.090
 UQ5  C10  H103  single  0.970  0.020  1.090
 UQ5  C11  C12   single  1.537  0.020  1.537
 UQ5  C11  H111  single  0.970  0.020  1.090
 UQ5  C11  H112  single  0.970  0.020  1.090
 UQ5  C12  C13   single  1.496  0.020  1.496
 UQ5  C12  H121  single  0.970  0.020  1.090
 UQ5  C12  H122  single  0.970  0.020  1.090
 UQ5  C13  C14   double  1.336  0.020  1.336
 UQ5  C13  H13   single  0.930  0.020  1.080
 UQ5  C14  C15   single  1.500  0.020  1.500
 UQ5  C14  C16   single  1.506  0.020  1.506
 UQ5  C15  H151  single  0.970  0.020  1.090
 UQ5  C15  H152  single  0.970  0.020  1.090
 UQ5  C15  H153  single  0.970  0.020  1.090
 UQ5  C16  C17   single  1.538  0.020  1.538
 UQ5  C16  H161  single  0.970  0.020  1.090
 UQ5  C16  H162  single  0.970  0.020  1.090
 UQ5  C17  C18   single  1.498  0.020  1.498
 UQ5  C17  H171  single  0.970  0.020  1.090
 UQ5  C17  H172  single  0.970  0.020  1.090
 UQ5  C18  C19   double  1.336  0.020  1.336
 UQ5  C18  H18   single  0.930  0.020  1.080
 UQ5  C19  C20   single  1.501  0.020  1.501
 UQ5  C19  C21   single  1.506  0.020  1.506
 UQ5  C20  H201  single  0.970  0.020  1.090
 UQ5  C20  H202  single  0.970  0.020  1.090
 UQ5  C20  H203  single  0.970  0.020  1.090
 UQ5  C21  C22   single  1.538  0.020  1.538
 UQ5  C21  H211  single  0.970  0.020  1.090
 UQ5  C21  H212  single  0.970  0.020  1.090
 UQ5  C22  C23   single  1.497  0.020  1.497
 UQ5  C22  H221  single  0.970  0.020  1.090
 UQ5  C22  H222  single  0.970  0.020  1.090
 UQ5  C23  C24   double  1.336  0.020  1.336
 UQ5  C23  H23   single  0.930  0.020  1.080
 UQ5  C24  C25   single  1.501  0.020  1.501
 UQ5  C24  C26   single  1.506  0.020  1.506
 UQ5  C25  H251  single  0.970  0.020  1.090
 UQ5  C25  H252  single  0.970  0.020  1.090
 UQ5  C25  H253  single  0.970  0.020  1.090
 UQ5  C26  C27   single  1.537  0.020  1.537
 UQ5  C26  H261  single  0.970  0.020  1.090
 UQ5  C26  H262  single  0.970  0.020  1.090
 UQ5  C27  C28   single  1.497  0.020  1.497
 UQ5  C27  H271  single  0.970  0.020  1.090
 UQ5  C27  H272  single  0.970  0.020  1.090
 UQ5  C28  C29   double  1.336  0.020  1.336
 UQ5  C28  H28   single  0.930  0.020  1.080
 UQ5  C29  C30   single  1.500  0.020  1.500
 UQ5  C29  C31   single  1.502  0.020  1.502
 UQ5  C30  H301  single  0.970  0.020  1.090
 UQ5  C30  H302  single  0.970  0.020  1.090
 UQ5  C30  H303  single  0.970  0.020  1.090
 UQ5  C31  H311  single  0.970  0.020  1.090
 UQ5  C31  H312  single  0.970  0.020  1.090
 UQ5  C31  H313  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
 UQ5  C1M   C1   C6    125.08  3.000
 UQ5  C1M   C1   C2    114.75  3.000
 UQ5  C6    C1   C2    120.17  3.000
 UQ5  O2    C2   C3    119.50  3.000
 UQ5  O2    C2   C1    120.97  3.000
 UQ5  C3    C2   C1    119.53  3.000
 UQ5  O3    C3   C4    122.15  3.000
 UQ5  O3    C3   C2    117.57  3.000
 UQ5  C4    C3   C2    120.26  3.000
 UQ5  O4    C4   C5    117.30  3.000
 UQ5  O4    C4   C3    122.25  3.000
 UQ5  C5    C4   C3    120.45  3.000
 UQ5  O5    C5   C6    121.46  3.000
 UQ5  O5    C5   C4    119.17  3.000
 UQ5  C6    C5   C4    119.37  3.000
 UQ5  C7    C6   C5    115.29  3.000
 UQ5  C7    C6   C1    124.47  3.000
 UQ5  C5    C6   C1    120.15  3.000
 UQ5  H1M3  C1M  H1M2  107.61  3.000
 UQ5  H1M3  C1M  H1M1  108.04  3.000
 UQ5  H1M2  C1M  H1M1  106.96  3.000
 UQ5  H1M3  C1M  C1    112.44  3.000
 UQ5  H1M2  C1M  C1    110.43  3.000
 UQ5  H1M1  C1M  C1    111.14  3.000
 UQ5  H3M3  C3M  H3M2  108.85  3.000
 UQ5  H3M3  C3M  H3M1  109.00  3.000
 UQ5  H3M2  C3M  H3M1  109.15  3.000
 UQ5  H3M3  C3M  O3    106.71  3.000
 UQ5  H3M2  C3M  O3    111.97  3.000
 UQ5  H3M1  C3M  O3    111.07  3.000
 UQ5  H4M3  C4M  H4M2  108.86  3.000
 UQ5  H4M3  C4M  H4M1  108.96  3.000
 UQ5  H4M2  C4M  H4M1  109.22  3.000
 UQ5  H4M3  C4M  O4    106.77  3.000
 UQ5  H4M2  C4M  O4    111.80  3.000
 UQ5  H4M1  C4M  O4    111.14  3.000
 UQ5  H72   C7   H71   106.47  3.000
 UQ5  H72   C7   C8    109.63  3.000
 UQ5  H71   C7   C8    111.70  3.000
 UQ5  H72   C7   C6    110.05  3.000
 UQ5  H71   C7   C6    109.64  3.000
 UQ5  C8    C7   C6    109.32  3.000
 UQ5  H8    C8   C9    117.82  3.000
 UQ5  H8    C8   C7    114.29  3.000
 UQ5  C9    C8   C7    127.88  3.000
 UQ5  C11   C9   C10   115.48  3.000
 UQ5  C11   C9   C8    119.83  3.000
 UQ5  C10   C9   C8    124.69  3.000
 UQ5  H103  C10  H102  106.71  3.000
 UQ5  H103  C10  H101  107.25  3.000
 UQ5  H102  C10  H101  107.84  3.000
 UQ5  H103  C10  C9    111.16  3.000
 UQ5  H102  C10  C9    110.30  3.000
 UQ5  H101  C10  C9    113.29  3.000
 UQ5  H112  C11  H111  106.66  3.000
 UQ5  H112  C11  C12   108.69  3.000
 UQ5  H111  C11  C12   108.72  3.000
 UQ5  H112  C11  C9    110.09  3.000
 UQ5  H111  C11  C9    109.38  3.000
 UQ5  C12   C11  C9    113.08  3.000
 UQ5  H122  C12  H121  106.50  3.000
 UQ5  H122  C12  C13   108.52  3.000
 UQ5  H121  C12  C13   112.01  3.000
 UQ5  H122  C12  C11   109.37  3.000
 UQ5  H121  C12  C11   108.91  3.000
 UQ5  C13   C12  C11   111.39  3.000
 UQ5  H13   C13  C14   116.99  3.000
 UQ5  H13   C13  C12   114.41  3.000
 UQ5  C14   C13  C12   128.57  3.000
 UQ5  C16   C14  C15   115.67  3.000
 UQ5  C16   C14  C13   119.71  3.000
 UQ5  C15   C14  C13   124.61  3.000
 UQ5  H153  C15  H152  106.37  3.000
 UQ5  H153  C15  H151  107.28  3.000
 UQ5  H152  C15  H151  107.78  3.000
 UQ5  H153  C15  C14   111.31  3.000
 UQ5  H152  C15  C14   110.55  3.000
 UQ5  H151  C15  C14   113.23  3.000
 UQ5  H162  C16  H161  106.48  3.000
 UQ5  H162  C16  C17   108.34  3.000
 UQ5  H161  C16  C17   108.89  3.000
 UQ5  H162  C16  C14   109.65  3.000
 UQ5  H161  C16  C14   109.92  3.000
 UQ5  C17   C16  C14   113.32  3.000
 UQ5  H172  C17  H171  106.24  3.000
 UQ5  H172  C17  C18   108.89  3.000
 UQ5  H171  C17  C18   111.74  3.000
 UQ5  H172  C17  C16   109.74  3.000
 UQ5  H171  C17  C16   108.69  3.000
 UQ5  C18   C17  C16   111.40  3.000
 UQ5  H18   C18  C19   117.38  3.000
 UQ5  H18   C18  C17   115.03  3.000
 UQ5  C19   C18  C17   127.54  3.000
 UQ5  C21   C19  C20   115.30  3.000
 UQ5  C21   C19  C18   120.42  3.000
 UQ5  C20   C19  C18   124.28  3.000
 UQ5  H203  C20  H202  106.37  3.000
 UQ5  H203  C20  H201  107.30  3.000
 UQ5  H202  C20  H201  107.75  3.000
 UQ5  H203  C20  C19   111.10  3.000
 UQ5  H202  C20  C19   110.57  3.000
 UQ5  H201  C20  C19   113.42  3.000
 UQ5  H212  C21  H211  106.70  3.000
 UQ5  H212  C21  C22   108.42  3.000
 UQ5  H211  C21  C22   108.83  3.000
 UQ5  H212  C21  C19   110.24  3.000
 UQ5  H211  C21  C19   109.67  3.000
 UQ5  C22   C21  C19   112.78  3.000
 UQ5  H222  C22  H221  106.42  3.000
 UQ5  H222  C22  C23   108.94  3.000
 UQ5  H221  C22  C23   111.78  3.000
 UQ5  H222  C22  C21   109.34  3.000
 UQ5  H221  C22  C21   108.58  3.000
 UQ5  C23   C22  C21   111.63  3.000
 UQ5  H23   C23  C24   117.19  3.000
 UQ5  H23   C23  C22   114.64  3.000
 UQ5  C24   C23  C22   128.14  3.000
 UQ5  C26   C24  C25   115.22  3.000
 UQ5  C26   C24  C23   120.29  3.000
 UQ5  C25   C24  C23   124.48  3.000
 UQ5  H253  C25  H252  106.36  3.000
 UQ5  H253  C25  H251  107.25  3.000
 UQ5  H252  C25  H251  107.81  3.000
 UQ5  H253  C25  C24   111.25  3.000
 UQ5  H252  C25  C24   110.51  3.000
 UQ5  H251  C25  C24   113.34  3.000
 UQ5  H262  C26  H261  106.64  3.000
 UQ5  H262  C26  C27   108.60  3.000
 UQ5  H261  C26  C27   108.66  3.000
 UQ5  H262  C26  C24   109.99  3.000
 UQ5  H261  C26  C24   109.47  3.000
 UQ5  C27   C26  C24   113.25  3.000
 UQ5  H272  C27  H271  106.28  3.000
 UQ5  H272  C27  C28   108.81  3.000
 UQ5  H271  C27  C28   111.70  3.000
 UQ5  H272  C27  C26   109.26  3.000
 UQ5  H271  C27  C26   108.94  3.000
 UQ5  C28   C27  C26   111.68  3.000
 UQ5  H28   C28  C29   117.34  3.000
 UQ5  H28   C28  C27   114.63  3.000
 UQ5  C29   C28  C27   128.02  3.000
 UQ5  C31   C29  C30   114.21  3.000
 UQ5  C31   C29  C28   120.99  3.000
 UQ5  C30   C29  C28   124.80  3.000
 UQ5  H303  C30  H302  106.29  3.000
 UQ5  H303  C30  H301  107.79  3.000
 UQ5  H302  C30  H301  107.79  3.000
 UQ5  H303  C30  C29   110.36  3.000
 UQ5  H302  C30  C29   110.57  3.000
 UQ5  H301  C30  C29   113.73  3.000
 UQ5  H313  C31  H312  106.32  3.000
 UQ5  H313  C31  H311  108.11  3.000
 UQ5  H312  C31  H311  108.04  3.000
 UQ5  H313  C31  C29   111.02  3.000
 UQ5  H312  C31  C29   110.88  3.000
 UQ5  H311  C31  C29   112.24  3.000
 UQ5  C3M   O3   C3    115.42  3.000
 UQ5  C4M   O4   C4    115.35  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
 UQ5  Var_01  C8    C7   C6   C1     92.55  30.0  3
 UQ5  Var_02  H1M1  C1M  C1   C2    -51.88  30.0  3
 UQ5  Var_03  C9    C8   C7   C6    116.99  30.0  3
 UQ5  Var_04  H3M1  C3M  O3   C3    -61.73  30.0  3
 UQ5  Var_05  H4M1  C4M  O4   C4    -60.15  30.0  3
 UQ5  Var_06  C10   C9   C8   C7      1.29   0.0  2
 UQ5  Var_07  C15   C14  C13  C12     1.59   0.0  2
 UQ5  Var_08  C20   C19  C18  C17     2.33   0.0  2
 UQ5  Var_09  C25   C24  C23  C22     1.45   0.0  2
 UQ5  Var_10  C30   C29  C28  C27     0.87   0.0  2
 UQ5  Var_11  C12   C11  C9   C8    114.08  30.0  3
 UQ5  Var_12  C13   C12  C11  C9    175.06  30.0  3
 UQ5  Var_13  C14   C13  C12  C11   108.34  30.0  3
 UQ5  Var_14  C17   C16  C14  C13   106.92  30.0  3
 UQ5  Var_15  C18   C17  C16  C14  -179.87  30.0  3
 UQ5  Var_16  C19   C18  C17  C16    98.97  30.0  3
 UQ5  Var_17  C22   C21  C19  C18   104.55  30.0  3
 UQ5  Var_18  C23   C22  C21  C19   175.81  30.0  3
 UQ5  Var_19  C24   C23  C22  C21   108.33  30.0  3
 UQ5  Var_20  C27   C26  C24  C23   112.73  30.0  3
 UQ5  Var_21  C28   C27  C26  C24   177.70  30.0  3
 UQ5  Var_22  C29   C28  C27  C26   111.71  30.0  3
 UQ5  Var_23  H101  C10  C9   C8     13.98  30.0  3
 UQ5  Var_24  H151  C15  C14  C13     5.09  30.0  3
 UQ5  Var_25  H201  C20  C19  C18    -3.79  30.0  3
 UQ5  Var_26  H251  C25  C24  C23     8.25  30.0  3
 UQ5  Var_27  H301  C30  C29  C28    -4.00  30.0  3
 UQ5  Var_28  H311  C31  C29  C28    -0.68  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
 UQ5  plan-1  C1   0.020
 UQ5  plan-1  C2   0.020
 UQ5  plan-1  C3   0.020
 UQ5  plan-1  C4   0.020
 UQ5  plan-1  C5   0.020
 UQ5  plan-1  C6   0.020
 UQ5  plan-1  C1M  0.020
 UQ5  plan-1  C7   0.020
 UQ5  plan-1  O2   0.020
 UQ5  plan-1  O3   0.020
 UQ5  plan-1  O4   0.020
 UQ5  plan-1  O5   0.020
 UQ5  plan-2  C27  0.020
 UQ5  plan-2  C28  0.020
 UQ5  plan-2  C29  0.020
 UQ5  plan-2  C30  0.020
 UQ5  plan-2  C31  0.020
 UQ5  plan-2  H28  0.020
 UQ5  plan-3  C7   0.020
 UQ5  plan-3  C8   0.020
 UQ5  plan-3  C9   0.020
 UQ5  plan-3  C10  0.020
 UQ5  plan-3  C11  0.020
 UQ5  plan-3  H8   0.020
 UQ5  plan-4  C12  0.020
 UQ5  plan-4  C13  0.020
 UQ5  plan-4  C14  0.020
 UQ5  plan-4  C15  0.020
 UQ5  plan-4  C16  0.020
 UQ5  plan-4  H13  0.020
 UQ5  plan-5  C17  0.020
 UQ5  plan-5  C18  0.020
 UQ5  plan-5  C19  0.020
 UQ5  plan-5  C20  0.020
 UQ5  plan-5  C21  0.020
 UQ5  plan-5  H18  0.020
 UQ5  plan-6  C22  0.020
 UQ5  plan-6  C23  0.020
 UQ5  plan-6  C24  0.020
 UQ5  plan-6  C25  0.020
 UQ5  plan-6  C26  0.020
 UQ5  plan-6  H23  0.020

