# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 16:46:15 2020
#   Inital geometry file: a 275 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]-3-methylnaphthalene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
#
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
 MQ7  MQ7  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]-3-methylnaphthalene-1,4-dione  ligand  112  48  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MQ7
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
 MQ7  C1    C  CR6   0   0.362   1.4835  -1.4590  -12.0612
 MQ7  O1    O  O     0  -0.376   2.1730  -2.4139  -12.3577
 MQ7  C2    C  CR6   0  -0.082   0.1185  -1.6527  -11.5043
 MQ7  C2M   C  CH3   0  -0.750  -0.3350  -3.0652  -11.2928
 MQ7  C3    C  CR6   0  -0.018  -0.6671  -0.5944  -11.2211
 MQ7  C4    C  CR6   0   0.372  -0.1912   0.7974  -11.4221
 MQ7  O4    O  O     0  -0.366  -0.9161   1.7399  -11.1788
 MQ7  C5    C  CR66  0  -0.020   1.1833   1.0126  -11.9308
 MQ7  C6    C  CR16  0  -0.271   1.6657   2.3050  -12.1049
 MQ7  C7    C  CR16  0  -0.235   2.9489   2.5047  -12.5895
 MQ7  C8    C  CR16  0  -0.234   3.7531   1.4163  -12.9048
 MQ7  C9    C  CR16  0  -0.270   3.2760   0.1261  -12.7342
 MQ7  C10   C  CR66  0  -0.027   1.9904  -0.0794  -12.2455
 MQ7  C11   C  CH2   0  -0.585  -2.0411  -0.7446  -10.6296
 MQ7  C12   C  C1    0  -0.264  -1.9558  -0.6511   -9.1310
 MQ7  C13   C  C     0   0.123  -2.4814   0.2809   -8.3330
 MQ7  C14   C  CH3   0  -0.724  -3.3165   1.4369   -8.7928
 MQ7  C15   C  CH2   0  -0.486  -2.2397   0.2138   -6.8479
 MQ7  C16   C  CH2   0  -0.487  -1.1966   1.2368   -6.3656
 MQ7  C17   C  C1    0  -0.271  -1.0607   1.2020   -4.8756
 MQ7  C18   C  C     0   0.111  -0.0465   0.7232   -4.1497
 MQ7  C19   C  CH3   0  -0.733   1.2192   0.1574   -4.7251
 MQ7  C20   C  CH2   0  -0.482  -0.1353   0.6962   -2.6466
 MQ7  C21   C  CH2   0  -0.491  -0.2426  -0.7311   -2.0854
 MQ7  C22   C  C1    0  -0.267  -0.2759  -0.7461   -0.5897
 MQ7  C23   C  C     0   0.107  -1.2771  -1.1193    0.2125
 MQ7  C24   C  CH3   0  -0.731  -2.6073  -1.6235   -0.2658
 MQ7  C25   C  CH2   0  -0.481  -1.1114  -1.0627    1.7089
 MQ7  C26   C  CH2   0  -0.484  -1.9933  -0.0062    2.3942
 MQ7  C27   C  C1    0  -0.264  -1.8184  -0.0365    3.8799
 MQ7  C28   C  C     0   0.112  -1.2426   0.9068    4.6275
 MQ7  C29   C  CH3   0  -0.747  -0.7093   2.1946    4.0498
 MQ7  C30   C  CH2   0  -0.496  -1.0641   0.7127    6.1077
 MQ7  C31   C  CH2   0  -0.487   0.4069   0.4762    6.4874
 MQ7  C32   C  C1    0  -0.267   0.5936   0.3744    7.9684
 MQ7  C33   C  C     0   0.106   0.9215  -0.7028    8.6870
 MQ7  C34   C  CH3   0  -0.731   1.1947  -2.0607    8.1095
 MQ7  C35   C  CH2   0  -0.482   1.0387  -0.6059   10.1859
 MQ7  C36   C  CH2   0  -0.488  -0.0949  -1.3233   10.9363
 MQ7  C37   C  C1    0  -0.264   0.1055  -1.2565   12.4174
 MQ7  C38   C  C     0   0.107  -0.6604  -0.6634   13.3372
 MQ7  C39   C  CH3   0  -0.732  -1.9446   0.0549   13.0426
 MQ7  C40   C  CH2   0  -0.482  -0.2459  -0.6797   14.7857
 MQ7  C41   C  CH2   0  -0.492   0.1608   0.7045   15.3168
 MQ7  C42   C  C1    0  -0.252   0.5260   0.6531   16.7673
 MQ7  C43   C  C     0   0.078   1.7287   0.8261   17.3217
 MQ7  C44   C  CH3   0  -0.706   1.9146   0.7232   18.8084
 MQ7  C45   C  CH3   0  -0.719   2.9866   1.1292   16.5631
 MQ7  H2M1  H  HCH3  0   0.269   0.4659  -3.7754  -11.4749
 MQ7  H2M2  H  HCH3  0   0.260  -0.6929  -3.2185  -10.2749
 MQ7  H2M3  H  HCH3  0   0.265  -1.1577  -3.3145  -11.9653
 MQ7  H6    H  HCR6  0   0.271   1.0408   3.1540  -11.8634
 MQ7  H7    H  HCR6  0   0.275   3.3229   3.5107  -12.7234
 MQ7  H8    H  HCR6  0   0.275   4.7534   1.5752  -13.2845
 MQ7  H9    H  HCR6  0   0.271   3.9035  -0.7198  -12.9799
 MQ7  H111  H  HCH2  0   0.272  -2.4559  -1.7138  -10.9119
 MQ7  H112  H  HCH2  0   0.275  -2.7082   0.0103  -11.0418
 MQ7  H12   H  H     0   0.233  -1.3779  -1.4451   -8.6634
 MQ7  H141  H  HCH3  0   0.237  -2.8967   2.3840   -8.4474
 MQ7  H142  H  HCH3  0   0.244  -3.4153   1.5001   -9.8726
 MQ7  H143  H  HCH3  0   0.234  -4.3198   1.3687   -8.3650
 MQ7  H151  H  HCH2  0   0.237  -1.8990  -0.7850   -6.5655
 MQ7  H152  H  HCH2  0   0.229  -3.1797   0.3885   -6.3136
 MQ7  H161  H  HCH2  0   0.233  -1.4998   2.2412   -6.6765
 MQ7  H162  H  HCH2  0   0.237  -0.2494   1.0300   -6.8666
 MQ7  H17   H  H     0   0.221  -1.9266   1.5774   -4.3336
 MQ7  H191  H  HCH3  0   0.243   1.3186   0.3242   -5.7954
 MQ7  H192  H  HCH3  0   0.234   2.0906   0.5988   -4.2359
 MQ7  H193  H  HCH3  0   0.240   1.2849  -0.9203   -4.5577
 MQ7  H201  H  HCH2  0   0.234  -1.0027   1.2701   -2.3115
 MQ7  H202  H  HCH2  0   0.225   0.7494   1.1793   -2.2153
 MQ7  H211  H  HCH2  0   0.234   0.6203  -1.3140   -2.4222
 MQ7  H212  H  HCH2  0   0.236  -1.1232  -1.2122   -2.5148
 MQ7  H22   H  H     0   0.220   0.6387  -0.3950   -0.1149
 MQ7  H241  H  HCH3  0   0.234  -2.7899  -2.6347    0.1068
 MQ7  H242  H  HCH3  0   0.238  -3.4233  -1.0040    0.1130
 MQ7  H243  H  HCH3  0   0.241  -2.6964  -1.6493   -1.3497
 MQ7  H251  H  HCH2  0   0.234  -0.0680  -0.8574    1.9609
 MQ7  H252  H  HCH2  0   0.225  -1.3499  -2.0441    2.1358
 MQ7  H261  H  HCH2  0   0.233  -3.0434  -0.1937    2.1499
 MQ7  H262  H  HCH2  0   0.235  -1.7498   0.9782    1.9888
 MQ7  H27   H  H     0   0.219  -2.1700  -0.9393    4.3754
 MQ7  H291  H  HCH3  0   0.245  -1.5081   2.8052    3.6241
 MQ7  H292  H  HCH3  0   0.242  -0.2169   2.7981    4.8120
 MQ7  H293  H  HCH3  0   0.240   0.0172   2.0213    3.2542
 MQ7  H301  H  HCH2  0   0.233  -1.6574  -0.1380    6.4517
 MQ7  H302  H  HCH2  0   0.228  -1.4314   1.5932    6.6473
 MQ7  H311  H  HCH2  0   0.234   1.0097   1.3093    6.1111
 MQ7  H312  H  HCH2  0   0.236   0.7627  -0.4164    5.9701
 MQ7  H32   H  H     0   0.220   0.4146   1.2999    8.5129
 MQ7  H341  H  HCH3  0   0.235   2.2092  -2.3852    8.3561
 MQ7  H342  H  HCH3  0   0.237   0.5223  -2.8109    8.5320
 MQ7  H343  H  HCH3  0   0.242   1.0866  -2.1026    7.0277
 MQ7  H351  H  HCH2  0   0.234   1.0507   0.4434   10.4914
 MQ7  H352  H  HCH2  0   0.225   1.9954  -1.0351   10.5053
 MQ7  H361  H  HCH2  0   0.231  -0.1218  -2.3748   10.6327
 MQ7  H362  H  HCH2  0   0.237  -1.0493  -0.8902   10.6329
 MQ7  H37   H  H     0   0.220   1.0141  -1.7436   12.7679
 MQ7  H391  H  HCH3  0   0.242  -2.2490  -0.0172   12.0006
 MQ7  H392  H  HCH3  0   0.234  -2.7568  -0.3470   13.6534
 MQ7  H393  H  HCH3  0   0.239  -1.8698   1.1169   13.2874
 MQ7  H401  H  HCH2  0   0.234   0.5941  -1.3651   14.9228
 MQ7  H402  H  HCH2  0   0.225  -1.0675  -1.0643   15.4010
 MQ7  H411  H  HCH2  0   0.234  -0.6738   1.4007   15.1914
 MQ7  H412  H  HCH2  0   0.235   0.9789   1.0909   14.7060
 MQ7  H42   H  H     0   0.220  -0.3032   0.4251   17.4345
 MQ7  H441  H  HCH3  0   0.230   2.2908   1.6625   19.2223
 MQ7  H442  H  HCH3  0   0.235   0.9859   0.4771   19.3231
 MQ7  H443  H  HCH3  0   0.230   2.6540  -0.0422   19.0590
 MQ7  H451  H  HCH3  0   0.234   3.4263   2.0701   16.9046
 MQ7  H452  H  HCH3  0   0.234   3.7364   0.3554   16.7466
 MQ7  H453  H  HCH3  0   0.239   2.8436   1.2006   15.4869

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
 MQ7  C1   O1    double    1.215  0.020  1.215
 MQ7  C1   C2    single    1.487  0.020  1.487
 MQ7  C1   C10   single    1.481  0.020  1.481
 MQ7  C2   C2M   single    1.499  0.020  1.499
 MQ7  C2   C3    double    1.348  0.020  1.348
 MQ7  C2M  H2M1  single    0.970  0.020  1.090
 MQ7  C2M  H2M2  single    0.970  0.020  1.090
 MQ7  C2M  H2M3  single    0.970  0.020  1.090
 MQ7  C3   C4    single    1.485  0.020  1.485
 MQ7  C3   C11   single    1.503  0.020  1.503
 MQ7  C4   O4    double    1.214  0.020  1.214
 MQ7  C4   C5    single    1.481  0.020  1.481
 MQ7  C5   C6    aromatic  1.390  0.020  1.390
 MQ7  C5   C10   aromatic  1.394  0.020  1.394
 MQ7  C6   C7    aromatic  1.386  0.020  1.386
 MQ7  C6   H6    single    0.930  0.020  1.080
 MQ7  C7   C8    aromatic  1.390  0.020  1.390
 MQ7  C7   H7    single    0.930  0.020  1.080
 MQ7  C8   C9    aromatic  1.386  0.020  1.386
 MQ7  C8   H8    single    0.930  0.020  1.080
 MQ7  C9   C10   aromatic  1.391  0.020  1.391
 MQ7  C9   H9    single    0.930  0.020  1.080
 MQ7  C11  C12   single    1.504  0.020  1.504
 MQ7  C11  H111  single    0.970  0.020  1.090
 MQ7  C11  H112  single    0.970  0.020  1.090
 MQ7  C12  C13   double    1.335  0.020  1.335
 MQ7  C12  H12   single    0.930  0.020  1.080
 MQ7  C13  C14   single    1.498  0.020  1.498
 MQ7  C13  C15   single    1.506  0.020  1.506
 MQ7  C14  H141  single    0.970  0.020  1.090
 MQ7  C14  H142  single    0.970  0.020  1.090
 MQ7  C14  H143  single    0.970  0.020  1.090
 MQ7  C15  C16   single    1.539  0.020  1.539
 MQ7  C15  H151  single    0.970  0.020  1.090
 MQ7  C15  H152  single    0.970  0.020  1.090
 MQ7  C16  C17   single    1.497  0.020  1.497
 MQ7  C16  H161  single    0.970  0.020  1.090
 MQ7  C16  H162  single    0.970  0.020  1.090
 MQ7  C17  C18   double    1.336  0.020  1.336
 MQ7  C17  H17   single    0.930  0.020  1.080
 MQ7  C18  C19   single    1.501  0.020  1.501
 MQ7  C18  C20   single    1.506  0.020  1.506
 MQ7  C19  H191  single    0.970  0.020  1.090
 MQ7  C19  H192  single    0.970  0.020  1.090
 MQ7  C19  H193  single    0.970  0.020  1.090
 MQ7  C20  C21   single    1.537  0.020  1.537
 MQ7  C20  H201  single    0.970  0.020  1.090
 MQ7  C20  H202  single    0.970  0.020  1.090
 MQ7  C21  C22   single    1.496  0.020  1.496
 MQ7  C21  H211  single    0.970  0.020  1.090
 MQ7  C21  H212  single    0.970  0.020  1.090
 MQ7  C22  C23   double    1.336  0.020  1.336
 MQ7  C22  H22   single    0.930  0.020  1.080
 MQ7  C23  C24   single    1.501  0.020  1.501
 MQ7  C23  C25   single    1.507  0.020  1.507
 MQ7  C24  H241  single    0.970  0.020  1.090
 MQ7  C24  H242  single    0.970  0.020  1.090
 MQ7  C24  H243  single    0.970  0.020  1.090
 MQ7  C25  C26   single    1.537  0.020  1.537
 MQ7  C25  H251  single    0.970  0.020  1.090
 MQ7  C25  H252  single    0.970  0.020  1.090
 MQ7  C26  C27   single    1.496  0.020  1.496
 MQ7  C26  H261  single    0.970  0.020  1.090
 MQ7  C26  H262  single    0.970  0.020  1.090
 MQ7  C27  C28   double    1.334  0.020  1.334
 MQ7  C27  H27   single    0.930  0.020  1.080
 MQ7  C28  C29   single    1.509  0.020  1.509
 MQ7  C28  C30   single    1.503  0.020  1.503
 MQ7  C29  H291  single    0.970  0.020  1.090
 MQ7  C29  H292  single    0.970  0.020  1.090
 MQ7  C29  H293  single    0.970  0.020  1.090
 MQ7  C30  C31   single    1.538  0.020  1.538
 MQ7  C30  H301  single    0.970  0.020  1.090
 MQ7  C30  H302  single    0.970  0.020  1.090
 MQ7  C31  C32   single    1.496  0.020  1.496
 MQ7  C31  H311  single    0.970  0.020  1.090
 MQ7  C31  H312  single    0.970  0.020  1.090
 MQ7  C32  C33   double    1.336  0.020  1.336
 MQ7  C32  H32   single    0.930  0.020  1.080
 MQ7  C33  C34   single    1.501  0.020  1.501
 MQ7  C33  C35   single    1.507  0.020  1.507
 MQ7  C34  H341  single    0.970  0.020  1.090
 MQ7  C34  H342  single    0.970  0.020  1.090
 MQ7  C34  H343  single    0.970  0.020  1.090
 MQ7  C35  C36   single    1.537  0.020  1.537
 MQ7  C35  H351  single    0.970  0.020  1.090
 MQ7  C35  H352  single    0.970  0.020  1.090
 MQ7  C36  C37   single    1.496  0.020  1.496
 MQ7  C36  H361  single    0.970  0.020  1.090
 MQ7  C36  H362  single    0.970  0.020  1.090
 MQ7  C37  C38   double    1.336  0.020  1.336
 MQ7  C37  H37   single    0.930  0.020  1.080
 MQ7  C38  C39   single    1.501  0.020  1.501
 MQ7  C38  C40   single    1.507  0.020  1.507
 MQ7  C39  H391  single    0.970  0.020  1.090
 MQ7  C39  H392  single    0.970  0.020  1.090
 MQ7  C39  H393  single    0.970  0.020  1.090
 MQ7  C40  C41   single    1.537  0.020  1.537
 MQ7  C40  H401  single    0.970  0.020  1.090
 MQ7  C40  H402  single    0.970  0.020  1.090
 MQ7  C41  C42   single    1.497  0.020  1.497
 MQ7  C41  H411  single    0.970  0.020  1.090
 MQ7  C41  H412  single    0.970  0.020  1.090
 MQ7  C42  C43   double    1.336  0.020  1.336
 MQ7  C42  H42   single    0.930  0.020  1.080
 MQ7  C43  C44   single    1.502  0.020  1.502
 MQ7  C43  C45   single    1.500  0.020  1.500
 MQ7  C44  H441  single    0.970  0.020  1.090
 MQ7  C44  H442  single    0.970  0.020  1.090
 MQ7  C44  H443  single    0.970  0.020  1.090
 MQ7  C45  H451  single    0.970  0.020  1.090
 MQ7  C45  H452  single    0.970  0.020  1.090
 MQ7  C45  H453  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
 MQ7  C10   C1   C2    118.82  3.000
 MQ7  C10   C1   O1    120.50  3.000
 MQ7  C2    C1   O1    120.68  3.000
 MQ7  C3    C2   C2M   122.28  3.000
 MQ7  C3    C2   C1    120.76  3.000
 MQ7  C2M   C2   C1    116.96  3.000
 MQ7  H2M3  C2M  H2M2  107.21  3.000
 MQ7  H2M3  C2M  H2M1  107.65  3.000
 MQ7  H2M2  C2M  H2M1  107.87  3.000
 MQ7  H2M3  C2M  C2    110.88  3.000
 MQ7  H2M2  C2M  C2    111.33  3.000
 MQ7  H2M1  C2M  C2    111.69  3.000
 MQ7  C11   C3   C4    116.10  3.000
 MQ7  C11   C3   C2    122.46  3.000
 MQ7  C4    C3   C2    121.39  3.000
 MQ7  C5    C4   O4    120.67  3.000
 MQ7  C5    C4   C3    118.69  3.000
 MQ7  O4    C4   C3    120.63  3.000
 MQ7  C10   C5   C6    119.93  3.000
 MQ7  C10   C5   C4    120.06  3.000
 MQ7  C6    C5   C4    120.00  3.000
 MQ7  H6    C6   C7    120.00  3.000
 MQ7  H6    C6   C5    120.08  3.000
 MQ7  C7    C6   C5    119.93  3.000
 MQ7  H7    C7   C8    120.02  3.000
 MQ7  H7    C7   C6    119.83  3.000
 MQ7  C8    C7   C6    120.15  3.000
 MQ7  H8    C8   C9    119.88  3.000
 MQ7  H8    C8   C7    119.99  3.000
 MQ7  C9    C8   C7    120.13  3.000
 MQ7  H9    C9   C10   120.04  3.000
 MQ7  H9    C9   C8    120.03  3.000
 MQ7  C10   C9   C8    119.93  3.000
 MQ7  C9    C10  C5    119.93  3.000
 MQ7  C9    C10  C1    119.85  3.000
 MQ7  C5    C10  C1    120.22  3.000
 MQ7  H112  C11  H111  106.56  3.000
 MQ7  H112  C11  C12   111.65  3.000
 MQ7  H111  C11  C12   109.55  3.000
 MQ7  H112  C11  C3    109.99  3.000
 MQ7  H111  C11  C3    109.53  3.000
 MQ7  C12   C11  C3    109.51  3.000
 MQ7  H12   C12  C13   117.51  3.000
 MQ7  H12   C12  C11   114.40  3.000
 MQ7  C13   C12  C11   128.08  3.000
 MQ7  C15   C13  C14   115.24  3.000
 MQ7  C15   C13  C12   119.68  3.000
 MQ7  C14   C13  C12   125.08  3.000
 MQ7  H143  C14  H142  108.02  3.000
 MQ7  H143  C14  H141  106.45  3.000
 MQ7  H142  C14  H141  107.40  3.000
 MQ7  H143  C14  C13   110.09  3.000
 MQ7  H142  C14  C13   113.62  3.000
 MQ7  H141  C14  C13   110.97  3.000
 MQ7  H152  C15  H151  106.70  3.000
 MQ7  H152  C15  C16   108.84  3.000
 MQ7  H151  C15  C16   108.39  3.000
 MQ7  H152  C15  C13   109.65  3.000
 MQ7  H151  C15  C13   110.23  3.000
 MQ7  C16   C15  C13   112.85  3.000
 MQ7  H162  C16  H161  106.50  3.000
 MQ7  H162  C16  C17   111.95  3.000
 MQ7  H161  C16  C17   109.23  3.000
 MQ7  H162  C16  C15   108.58  3.000
 MQ7  H161  C16  C15   109.48  3.000
 MQ7  C17   C16  C15   110.99  3.000
 MQ7  H17   C17  C18   117.20  3.000
 MQ7  H17   C17  C16   114.55  3.000
 MQ7  C18   C17  C16   128.19  3.000
 MQ7  C20   C18  C19   115.18  3.000
 MQ7  C20   C18  C17   120.26  3.000
 MQ7  C19   C18  C17   124.54  3.000
 MQ7  H193  C19  H192  106.37  3.000
 MQ7  H193  C19  H191  107.25  3.000
 MQ7  H192  C19  H191  107.80  3.000
 MQ7  H193  C19  C18   111.33  3.000
 MQ7  H192  C19  C18   110.40  3.000
 MQ7  H191  C19  C18   113.35  3.000
 MQ7  H202  C20  H201  106.76  3.000
 MQ7  H202  C20  C21   108.77  3.000
 MQ7  H201  C20  C21   108.68  3.000
 MQ7  H202  C20  C18   109.70  3.000
 MQ7  H201  C20  C18   110.09  3.000
 MQ7  C21   C20  C18   112.65  3.000
 MQ7  H212  C21  H211  106.28  3.000
 MQ7  H212  C21  C22   111.77  3.000
 MQ7  H211  C21  C22   108.66  3.000
 MQ7  H212  C21  C20   108.78  3.000
 MQ7  H211  C21  C20   109.09  3.000
 MQ7  C22   C21  C20   112.07  3.000
 MQ7  H22   C22  C23   117.24  3.000
 MQ7  H22   C22  C21   114.46  3.000
 MQ7  C23   C22  C21   128.29  3.000
 MQ7  C25   C23  C24   115.26  3.000
 MQ7  C25   C23  C22   120.22  3.000
 MQ7  C24   C23  C22   124.52  3.000
 MQ7  H243  C24  H242  107.32  3.000
 MQ7  H243  C24  H241  107.70  3.000
 MQ7  H242  C24  H241  106.36  3.000
 MQ7  H243  C24  C23   113.46  3.000
 MQ7  H242  C24  C23   111.17  3.000
 MQ7  H241  C24  C23   110.50  3.000
 MQ7  H252  C25  H251  106.62  3.000
 MQ7  H252  C25  C26   108.47  3.000
 MQ7  H251  C25  C26   108.41  3.000
 MQ7  H252  C25  C23   109.22  3.000
 MQ7  H251  C25  C23   109.95  3.000
 MQ7  C26   C25  C23   113.92  3.000
 MQ7  H262  C26  H261  106.59  3.000
 MQ7  H262  C26  C27   111.15  3.000
 MQ7  H261  C26  C27   109.29  3.000
 MQ7  H262  C26  C25   109.03  3.000
 MQ7  H261  C26  C25   109.46  3.000
 MQ7  C27   C26  C25   111.20  3.000
 MQ7  H27   C27  C28   118.09  3.000
 MQ7  H27   C27  C26   115.54  3.000
 MQ7  C28   C27  C26   126.33  3.000
 MQ7  C30   C28  C29   116.44  3.000
 MQ7  C30   C28  C27   120.77  3.000
 MQ7  C29   C28  C27   122.78  3.000
 MQ7  H293  C29  H292  107.28  3.000
 MQ7  H293  C29  H291  106.96  3.000
 MQ7  H292  C29  H291  107.07  3.000
 MQ7  H293  C29  C28   112.27  3.000
 MQ7  H292  C29  C28   111.38  3.000
 MQ7  H291  C29  C28   111.59  3.000
 MQ7  H302  C30  H301  106.77  3.000
 MQ7  H302  C30  C31   108.81  3.000
 MQ7  H301  C30  C31   108.78  3.000
 MQ7  H302  C30  C28   109.95  3.000
 MQ7  H301  C30  C28   110.24  3.000
 MQ7  C31   C30  C28   112.12  3.000
 MQ7  H312  C31  H311  106.25  3.000
 MQ7  H312  C31  C32   111.89  3.000
 MQ7  H311  C31  C32   108.86  3.000
 MQ7  H312  C31  C30   108.70  3.000
 MQ7  H311  C31  C30   108.95  3.000
 MQ7  C32   C31  C30   111.98  3.000
 MQ7  H32   C32  C33   117.18  3.000
 MQ7  H32   C32  C31   114.63  3.000
 MQ7  C33   C32  C31   128.17  3.000
 MQ7  C35   C33  C34   115.27  3.000
 MQ7  C35   C33  C32   120.16  3.000
 MQ7  C34   C33  C32   124.57  3.000
 MQ7  H343  C34  H342  107.27  3.000
 MQ7  H343  C34  H341  107.76  3.000
 MQ7  H342  C34  H341  106.26  3.000
 MQ7  H343  C34  C33   113.54  3.000
 MQ7  H342  C34  C33   111.13  3.000
 MQ7  H341  C34  C33   110.53  3.000
 MQ7  H352  C35  H351  106.56  3.000
 MQ7  H352  C35  C36   108.59  3.000
 MQ7  H351  C35  C36   108.64  3.000
 MQ7  H352  C35  C33   109.43  3.000
 MQ7  H351  C35  C33   109.92  3.000
 MQ7  C36   C35  C33   113.47  3.000
 MQ7  H362  C36  H361  106.43  3.000
 MQ7  H362  C36  C37   112.00  3.000
 MQ7  H361  C36  C37   108.70  3.000
 MQ7  H362  C36  C35   108.91  3.000
 MQ7  H361  C36  C35   109.33  3.000
 MQ7  C37   C36  C35   111.32  3.000
 MQ7  H37   C37  C38   117.09  3.000
 MQ7  H37   C37  C36   114.23  3.000
 MQ7  C38   C37  C36   128.66  3.000
 MQ7  C40   C38  C39   115.43  3.000
 MQ7  C40   C38  C37   119.96  3.000
 MQ7  C39   C38  C37   124.61  3.000
 MQ7  H393  C39  H392  106.45  3.000
 MQ7  H393  C39  H391  107.35  3.000
 MQ7  H392  C39  H391  107.63  3.000
 MQ7  H393  C39  C38   111.27  3.000
 MQ7  H392  C39  C38   110.50  3.000
 MQ7  H391  C39  C38   113.32  3.000
 MQ7  H402  C40  H401  106.60  3.000
 MQ7  H402  C40  C41   108.68  3.000
 MQ7  H401  C40  C41   108.54  3.000
 MQ7  H402  C40  C38   109.71  3.000
 MQ7  H401  C40  C38   109.81  3.000
 MQ7  C41   C40  C38   113.28  3.000
 MQ7  H412  C41  H411  106.39  3.000
 MQ7  H412  C41  C42   111.81  3.000
 MQ7  H411  C41  C42   108.61  3.000
 MQ7  H412  C41  C40   108.89  3.000
 MQ7  H411  C41  C40   109.36  3.000
 MQ7  C42   C41  C40   111.62  3.000
 MQ7  H42   C42  C43   117.30  3.000
 MQ7  H42   C42  C41   114.55  3.000
 MQ7  C43   C42  C41   128.14  3.000
 MQ7  C45   C43  C44   114.25  3.000
 MQ7  C45   C43  C42   124.85  3.000
 MQ7  C44   C43  C42   120.90  3.000
 MQ7  H443  C44  H442  108.05  3.000
 MQ7  H443  C44  H441  106.38  3.000
 MQ7  H442  C44  H441  107.96  3.000
 MQ7  H443  C44  C43   111.01  3.000
 MQ7  H442  C44  C43   112.18  3.000
 MQ7  H441  C44  C43   111.01  3.000
 MQ7  H453  C45  H452  107.63  3.000
 MQ7  H453  C45  H451  107.78  3.000
 MQ7  H452  C45  H451  106.31  3.000
 MQ7  H453  C45  C43   113.78  3.000
 MQ7  H452  C45  C43   110.32  3.000
 MQ7  H451  C45  C43   110.68  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
 MQ7  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 MQ7  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 MQ7  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 MQ7  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 MQ7  CONST_05  C10   C5   C6   C7      0.00   0.0  0
 MQ7  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 MQ7  CONST_07  H9    C9   C10  C1      0.00   0.0  0
 MQ7  CONST_08  H6    C6   C5   C4      0.00   0.0  0
 MQ7  CONST_09  H7    C7   C6   C5    180.00   0.0  0
 MQ7  CONST_10  H8    C8   C7   C6    180.00   0.0  0
 MQ7  Var_01    C12   C11  C3   C2     93.30  30.0  3
 MQ7  Var_02    H2M1  C2M  C2   C1      6.78  30.0  3
 MQ7  Var_03    C13   C12  C11  C3    115.49  30.0  3
 MQ7  Var_04    C14   C13  C12  C11     1.64   0.0  2
 MQ7  Var_05    C19   C18  C17  C16     2.62   0.0  2
 MQ7  Var_06    C24   C23  C22  C21     0.47   0.0  2
 MQ7  Var_07    C29   C28  C27  C26     1.92   0.0  2
 MQ7  Var_08    C34   C33  C32  C31     1.05   0.0  2
 MQ7  Var_09    C39   C38  C37  C36     1.54   0.0  2
 MQ7  Var_10    C44   C43  C42  C41  -179.29   0.0  2
 MQ7  Var_11    C16   C15  C13  C12   103.91  30.0  3
 MQ7  Var_12    C17   C16  C15  C13   175.93  30.0  3
 MQ7  Var_13    C18   C17  C16  C15   107.88  30.0  3
 MQ7  Var_14    C21   C20  C18  C17   110.87  30.0  3
 MQ7  Var_15    C22   C21  C20  C18   177.76  30.0  3
 MQ7  Var_16    C23   C22  C21  C20   114.18  30.0  3
 MQ7  Var_17    C26   C25  C23  C22   112.43  30.0  3
 MQ7  Var_18    C27   C26  C25  C23   177.90  30.0  3
 MQ7  Var_19    C28   C27  C26  C25   111.38  30.0  3
 MQ7  Var_20    C31   C30  C28  C27   108.29  30.0  3
 MQ7  Var_21    C32   C31  C30  C28   176.19  30.0  3
 MQ7  Var_22    C33   C32  C31  C30   110.93  30.0  3
 MQ7  Var_23    C36   C35  C33  C32   108.97  30.0  3
 MQ7  Var_24    C37   C36  C35  C33   177.12  30.0  3
 MQ7  Var_25    C38   C37  C36  C35   116.50  30.0  3
 MQ7  Var_26    C41   C40  C38  C37   111.26  30.0  3
 MQ7  Var_27    C42   C41  C40  C38   178.30  30.0  3
 MQ7  Var_28    C43   C42  C41  C40   111.73  30.0  3
 MQ7  Var_29    H141  C14  C13  C12  -124.94  30.0  3
 MQ7  Var_30    H191  C19  C18  C17     9.93  30.0  3
 MQ7  Var_31    H241  C24  C23  C22   120.34  30.0  3
 MQ7  Var_32    H291  C29  C28  C27    64.39  30.0  3
 MQ7  Var_33    H341  C34  C33  C32   120.33  30.0  3
 MQ7  Var_34    H391  C39  C38  C37     4.71  30.0  3
 MQ7  Var_35    H441  C44  C43  C42  -119.48  30.0  3
 MQ7  Var_36    H451  C45  C43  C42   121.53  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
 MQ7  plan-1  C1   0.020
 MQ7  plan-1  O1   0.020
 MQ7  plan-1  C2   0.020
 MQ7  plan-1  C2M  0.020
 MQ7  plan-1  C3   0.020
 MQ7  plan-1  C4   0.020
 MQ7  plan-1  O4   0.020
 MQ7  plan-1  C5   0.020
 MQ7  plan-1  C6   0.020
 MQ7  plan-1  C7   0.020
 MQ7  plan-1  C8   0.020
 MQ7  plan-1  C9   0.020
 MQ7  plan-1  C10  0.020
 MQ7  plan-1  C11  0.020
 MQ7  plan-1  H6   0.020
 MQ7  plan-1  H7   0.020
 MQ7  plan-1  H8   0.020
 MQ7  plan-1  H9   0.020
 MQ7  plan-2  C31  0.020
 MQ7  plan-2  C32  0.020
 MQ7  plan-2  C33  0.020
 MQ7  plan-2  C34  0.020
 MQ7  plan-2  C35  0.020
 MQ7  plan-2  H32  0.020
 MQ7  plan-3  C36  0.020
 MQ7  plan-3  C37  0.020
 MQ7  plan-3  C38  0.020
 MQ7  plan-3  C39  0.020
 MQ7  plan-3  C40  0.020
 MQ7  plan-3  H37  0.020
 MQ7  plan-4  C41  0.020
 MQ7  plan-4  C42  0.020
 MQ7  plan-4  C43  0.020
 MQ7  plan-4  C44  0.020
 MQ7  plan-4  C45  0.020
 MQ7  plan-4  H42  0.020
 MQ7  plan-5  C11  0.020
 MQ7  plan-5  C12  0.020
 MQ7  plan-5  C13  0.020
 MQ7  plan-5  C14  0.020
 MQ7  plan-5  C15  0.020
 MQ7  plan-5  H12  0.020
 MQ7  plan-6  C16  0.020
 MQ7  plan-6  C17  0.020
 MQ7  plan-6  C18  0.020
 MQ7  plan-6  C19  0.020
 MQ7  plan-6  C20  0.020
 MQ7  plan-6  H17  0.020
 MQ7  plan-7  C21  0.020
 MQ7  plan-7  C22  0.020
 MQ7  plan-7  C23  0.020
 MQ7  plan-7  C24  0.020
 MQ7  plan-7  C25  0.020
 MQ7  plan-7  H22  0.020
 MQ7  plan-8  C26  0.020
 MQ7  plan-8  C27  0.020
 MQ7  plan-8  C28  0.020
 MQ7  plan-8  C29  0.020
 MQ7  plan-8  C30  0.020
 MQ7  plan-8  H27  0.020

