# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 19:02:15 2022
#   Inital geometry file: a 305 line input string
#   Ligand name: 2-methyl-3-[(2E,6E,10E,14E,18Z,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC/C(C)=C/CCC(/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
 MQ8  MQ8  2-methyl-3-[(2E,6E,10E,14E,18Z,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]naphthalene-1,4-dione  ligand  125  53  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MQ8
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
 MQ8  C1    C  CR6   0   0.356   2.9431   1.4298   -9.4109
 MQ8  O1    O  O     0  -0.370   3.9418   2.1120   -9.2992
 MQ8  C2    C  CR6   0  -0.098   2.9025   0.0678   -8.8158
 MQ8  C2M   C  CH3   0  -0.723   4.1400  -0.3251   -8.0752
 MQ8  C3    C  CR6   0  -0.007   1.8133  -0.7153   -8.9506
 MQ8  C4    C  CR6   0   0.371   0.6013  -0.2213   -9.6570
 MQ8  O4    O  O     0  -0.367  -0.3840  -0.9230   -9.7559
 MQ8  C5    C  CR66  0  -0.018   0.6170   1.1394  -10.2437
 MQ8  C6    C  CR16  0  -0.272  -0.5023   1.6181  -10.9154
 MQ8  C7    C  CR16  0  -0.234  -0.4828   2.8857  -11.4759
 MQ8  C8    C  CR16  0  -0.235   0.6532   3.6788  -11.3679
 MQ8  C9    C  CR16  0  -0.271   1.7705   3.2069  -10.6970
 MQ8  C10   C  CR66  0  -0.021   1.7548   1.9360  -10.1328
 MQ8  C11   C  CH2   0  -0.601   1.6964  -2.0880   -8.3472
 MQ8  C12   C  C1    0  -0.260   1.1549  -1.9727   -6.9499
 MQ8  C13   C  C     0   0.123  -0.0037  -2.4357   -6.4753
 MQ8  C14   C  CH3   0  -0.726  -1.0066  -3.2176   -7.2690
 MQ8  C15   C  CH2   0  -0.485  -0.3870  -2.1643   -5.0443
 MQ8  C16   C  CH2   0  -0.489  -1.5320  -1.1465   -4.9185
 MQ8  C17   C  C1    0  -0.265  -1.9640  -0.9789   -3.4963
 MQ8  C18   C  C     0   0.108  -1.8411   0.0961   -2.7128
 MQ8  C19   C  CH3   0  -0.733  -1.2413   1.4011   -3.1473
 MQ8  C20   C  CH2   0  -0.479  -2.3227   0.0491   -1.2861
 MQ8  C21   C  CH2   0  -0.493  -1.1838   0.0722   -0.2547
 MQ8  C22   C  C1    0  -0.276  -1.7067   0.0239    1.1479
 MQ8  C23   C  C     0   0.129  -1.7956  -1.0421    1.9483
 MQ8  C24   C  CH3   0  -0.734  -1.3426  -2.4219    1.5687
 MQ8  C25   C  CH2   0  -0.494  -2.3867  -0.9111    3.3253
 MQ8  C26   C  CH2   0  -0.487  -3.6989  -1.6884    3.5140
 MQ8  C27   C  C1    0  -0.269  -4.2053  -1.5508    4.9157
 MQ8  C28   C  C     0   0.118  -5.2479  -0.8371    5.3505
 MQ8  C29   C  CH3   0  -0.735  -6.1591  -0.0406    4.4634
 MQ8  C30   C  CH2   0  -0.481  -5.5469  -0.7568    6.8238
 MQ8  C31   C  CH2   0  -0.507  -5.3345   0.6580    7.3882
 MQ8  C32   C  C1    0  -0.269  -5.4448   0.7181    8.8828
 MQ8  C33   C  C     0   0.115  -4.4195   0.6323    9.7343
 MQ8  C34   C  CH3   0  -0.719  -4.6097   0.7365   11.2182
 MQ8  C35   C  CH2   0  -0.509  -2.9969   0.4678    9.2650
 MQ8  C36   C  CH2   0  -0.482  -2.2929   1.8158    9.0193
 MQ8  C37   C  C1    0  -0.283  -0.9019   1.6191    8.4975
 MQ8  C38   C  C     0   0.139  -0.5784   1.4813    7.2093
 MQ8  C39   C  CH3   0  -0.761  -1.5993   1.5607    6.1060
 MQ8  C40   C  CH2   0  -0.494   0.8273   1.1688    6.7839
 MQ8  C41   C  CH2   0  -0.497   0.9556  -0.2442    6.1885
 MQ8  C42   C  C1    0  -0.269   2.3424  -0.5087    5.6921
 MQ8  C43   C  C     0   0.113   3.3070  -1.2074    6.2969
 MQ8  C44   C  CH2   0  -0.483   4.6753  -1.3060    5.6753
 MQ8  C45   C  CH3   0  -0.730   3.1432  -1.9140    7.6107
 MQ8  C46   C  CH2   0  -0.488   5.7382  -0.4904    6.4292
 MQ8  C47   C  C1    0  -0.251   7.0981  -0.6686    5.8303
 MQ8  C48   C  C     0   0.076   7.8619   0.2435    5.2228
 MQ8  C49   C  CH3   0  -0.705   9.2044  -0.1275    4.6615
 MQ8  C50   C  CH3   0  -0.719   7.4900   1.6845    5.0346
 MQ8  H2M1  H  HCH3  0   0.261   4.3379   0.3771   -7.2642
 MQ8  H2M2  H  HCH3  0   0.255   4.0711  -1.3173   -7.6403
 MQ8  H2M3  H  HCH3  0   0.262   5.0111  -0.3044   -8.7313
 MQ8  H61   H  HCR6  0   0.271  -1.3862   1.0006  -11.0007
 MQ8  H71   H  HCR6  0   0.275  -1.3539   3.2560  -11.9995
 MQ8  H81   H  HCR6  0   0.275   0.6679   4.6669  -11.8081
 MQ8  H91   H  HCR6  0   0.272   2.6527   3.8272  -10.6143
 MQ8  H111  H  HCH2  0   0.271   2.6754  -2.5687   -8.3239
 MQ8  H112  H  HCH2  0   0.276   1.0624  -2.7118   -8.9730
 MQ8  H121  H  H     0   0.233   1.7940  -1.4170   -6.2672
 MQ8  H141  H  HCH3  0   0.240  -1.9287  -2.6486   -7.4060
 MQ8  H142  H  HCH3  0   0.244  -0.6527  -3.5038   -8.2556
 MQ8  H143  H  HCH3  0   0.233  -1.2817  -4.1287   -6.7329
 MQ8  H151  H  HCH2  0   0.236   0.4766  -1.7910   -4.4881
 MQ8  H152  H  HCH2  0   0.228  -0.6912  -3.1005   -4.5628
 MQ8  H161  H  HCH2  0   0.234  -2.3885  -1.4911   -5.5067
 MQ8  H162  H  HCH2  0   0.238  -1.2139  -0.2016   -5.3615
 MQ8  H171  H  H     0   0.220  -2.4188  -1.8656   -3.0581
 MQ8  H191  H  HCH3  0   0.234  -1.9645   2.2117   -3.0264
 MQ8  H192  H  HCH3  0   0.239  -0.3774   1.6657   -2.5331
 MQ8  H193  H  HCH3  0   0.242  -0.9132   1.4018   -4.1848
 MQ8  H201  H  HCH2  0   0.234  -2.9174  -0.8536   -1.1248
 MQ8  H202  H  HCH2  0   0.225  -2.9901   0.8978   -1.0962
 MQ8  H211  H  HCH2  0   0.234  -0.5946   0.9849   -0.3794
 MQ8  H212  H  HCH2  0   0.235  -0.5064  -0.7596   -0.4593
 MQ8  H221  H  H     0   0.220  -2.0842   0.9701    1.5299
 MQ8  H241  H  HCH3  0   0.242  -0.7334  -2.4398    0.6668
 MQ8  H242  H  HCH3  0   0.232  -0.7587  -2.8712    2.3757
 MQ8  H243  H  HCH3  0   0.240  -2.1924  -3.0866    1.3951
 MQ8  H251  H  HCH2  0   0.238  -2.5680   0.1414    3.5554
 MQ8  H252  H  HCH2  0   0.223  -1.6620  -1.2713    4.0658
 MQ8  H261  H  HCH2  0   0.233  -3.5268  -2.7472    3.2979
 MQ8  H262  H  HCH2  0   0.235  -4.4283  -1.3382    2.7810
 MQ8  H271  H  H     0   0.218  -3.6096  -2.0710    5.6638
 MQ8  H291  H  HCH3  0   0.233  -7.2058  -0.2519    4.6944
 MQ8  H292  H  HCH3  0   0.240  -6.0190   1.0323    4.6173
 MQ8  H293  H  HCH3  0   0.242  -6.0068  -0.2361    3.4038
 MQ8  H301  H  HCH2  0   0.232  -4.9050  -1.4540    7.3680
 MQ8  H302  H  HCH2  0   0.228  -6.5798  -1.0667    7.0178
 MQ8  H311  H  HCH2  0   0.238  -6.0684   1.3386    6.9499
 MQ8  H312  H  HCH2  0   0.241  -4.3562   1.0172    7.0605
 MQ8  H321  H  H     0   0.222  -6.4468   0.8368    9.2877
 MQ8  H341  H  HCH3  0   0.236  -5.6463   0.9393   11.4867
 MQ8  H342  H  HCH3  0   0.233  -4.3009  -0.1842   11.7202
 MQ8  H343  H  HCH3  0   0.232  -3.9931   1.5368   11.6369
 MQ8  H351  H  HCH2  0   0.238  -2.9563  -0.1184    8.3439
 MQ8  H352  H  HCH2  0   0.239  -2.4279  -0.0996   10.0076
 MQ8  H361  H  HCH2  0   0.236  -2.2688   2.3860    9.9517
 MQ8  H362  H  HCH2  0   0.231  -2.8959   2.4001    8.3183
 MQ8  H371  H  H     0   0.222  -0.1149   1.5215    9.2407
 MQ8  H391  H  HCH3  0   0.243  -1.1271   1.6932    5.1319
 MQ8  H392  H  HCH3  0   0.246  -2.2017   0.6495    6.0465
 MQ8  H393  H  HCH3  0   0.244  -2.2965   2.3878    6.2480
 MQ8  H401  H  HCH2  0   0.234   1.5117   1.2562    7.6308
 MQ8  H402  H  HCH2  0   0.228   1.1568   1.8963    6.0332
 MQ8  H411  H  HCH2  0   0.237   0.2489  -0.3496    5.3589
 MQ8  H412  H  HCH2  0   0.236   0.6501  -0.9705    6.9441
 MQ8  H421  H  H     0   0.221   2.5915  -0.0314    4.7465
 MQ8  H441  H  HCH2  0   0.234   4.6392  -0.9597    4.6395
 MQ8  H442  H  HCH2  0   0.224   4.9907  -2.3554    5.6454
 MQ8  H451  H  HCH3  0   0.240   2.1177  -1.9117    7.9746
 MQ8  H452  H  HCH3  0   0.233   3.4680  -2.9541    7.5287
 MQ8  H453  H  HCH3  0   0.240   3.7617  -1.4568    8.3865
 MQ8  H461  H  HCH2  0   0.233   5.7700  -0.8151    7.4741
 MQ8  H462  H  HCH2  0   0.235   5.4337   0.5574    6.4419
 MQ8  H471  H  H     0   0.219   7.4866  -1.6835    5.8919
 MQ8  H491  H  HCH3  0   0.230   9.2552   0.0890    3.5911
 MQ8  H492  H  HCH3  0   0.230  10.0019   0.4541    5.1314
 MQ8  H493  H  HCH3  0   0.235   9.4300  -1.1845    4.8013
 MQ8  H501  H  HCH3  0   0.239   6.5165   1.9403    5.4469
 MQ8  H502  H  HCH3  0   0.234   8.2319   2.3372    5.5019
 MQ8  H503  H  HCH3  0   0.234   7.4812   1.9414    3.9721

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
 MQ8  C1   O1    double    1.215  0.020  1.215
 MQ8  C1   C2    single    1.487  0.020  1.487
 MQ8  C1   C10   single    1.480  0.020  1.480
 MQ8  C2   C2M   single    1.495  0.020  1.495
 MQ8  C2   C3    double    1.348  0.020  1.348
 MQ8  C2M  H2M1  single    0.970  0.020  1.090
 MQ8  C2M  H2M2  single    0.970  0.020  1.090
 MQ8  C2M  H2M3  single    0.970  0.020  1.090
 MQ8  C3   C4    single    1.487  0.020  1.487
 MQ8  C3   C11   single    1.504  0.020  1.504
 MQ8  C4   O4    double    1.214  0.020  1.214
 MQ8  C4   C5    single    1.482  0.020  1.482
 MQ8  C5   C6    aromatic  1.390  0.020  1.390
 MQ8  C5   C10   aromatic  1.393  0.020  1.393
 MQ8  C6   C7    aromatic  1.386  0.020  1.386
 MQ8  C6   H61   single    0.930  0.020  1.080
 MQ8  C7   C8    aromatic  1.390  0.020  1.390
 MQ8  C7   H71   single    0.930  0.020  1.080
 MQ8  C8   C9    aromatic  1.386  0.020  1.386
 MQ8  C8   H81   single    0.930  0.020  1.080
 MQ8  C9   C10   aromatic  1.391  0.020  1.391
 MQ8  C9   H91   single    0.930  0.020  1.080
 MQ8  C11  C12   single    1.503  0.020  1.503
 MQ8  C11  H111  single    0.970  0.020  1.090
 MQ8  C11  H112  single    0.970  0.020  1.090
 MQ8  C12  C13   double    1.335  0.020  1.335
 MQ8  C12  H121  single    0.930  0.020  1.080
 MQ8  C13  C14   single    1.499  0.020  1.499
 MQ8  C13  C15   single    1.506  0.020  1.506
 MQ8  C14  H141  single    0.970  0.020  1.090
 MQ8  C14  H142  single    0.970  0.020  1.090
 MQ8  C14  H143  single    0.970  0.020  1.090
 MQ8  C15  C16   single    1.537  0.020  1.537
 MQ8  C15  H151  single    0.970  0.020  1.090
 MQ8  C15  H152  single    0.970  0.020  1.090
 MQ8  C16  C17   single    1.496  0.020  1.496
 MQ8  C16  H161  single    0.970  0.020  1.090
 MQ8  C16  H162  single    0.970  0.020  1.090
 MQ8  C17  C18   double    1.336  0.020  1.336
 MQ8  C17  H171  single    0.930  0.020  1.080
 MQ8  C18  C19   single    1.501  0.020  1.501
 MQ8  C18  C20   single    1.506  0.020  1.506
 MQ8  C19  H191  single    0.970  0.020  1.090
 MQ8  C19  H192  single    0.970  0.020  1.090
 MQ8  C19  H193  single    0.970  0.020  1.090
 MQ8  C20  C21   single    1.537  0.020  1.537
 MQ8  C20  H201  single    0.970  0.020  1.090
 MQ8  C20  H202  single    0.970  0.020  1.090
 MQ8  C21  C22   single    1.498  0.020  1.498
 MQ8  C21  H211  single    0.970  0.020  1.090
 MQ8  C21  H212  single    0.970  0.020  1.090
 MQ8  C22  C23   double    1.336  0.020  1.336
 MQ8  C22  H221  single    0.930  0.020  1.080
 MQ8  C23  C24   single    1.501  0.020  1.501
 MQ8  C23  C25   single    1.504  0.020  1.504
 MQ8  C24  H241  single    0.970  0.020  1.090
 MQ8  C24  H242  single    0.970  0.020  1.090
 MQ8  C24  H243  single    0.970  0.020  1.090
 MQ8  C25  C26   single    1.537  0.020  1.537
 MQ8  C25  H251  single    0.970  0.020  1.090
 MQ8  C25  H252  single    0.970  0.020  1.090
 MQ8  C26  C27   single    1.497  0.020  1.497
 MQ8  C26  H261  single    0.970  0.020  1.090
 MQ8  C26  H262  single    0.970  0.020  1.090
 MQ8  C27  C28   double    1.336  0.020  1.336
 MQ8  C27  H271  single    0.930  0.020  1.080
 MQ8  C28  C29   single    1.501  0.020  1.501
 MQ8  C28  C30   single    1.506  0.020  1.506
 MQ8  C29  H291  single    0.970  0.020  1.090
 MQ8  C29  H292  single    0.970  0.020  1.090
 MQ8  C29  H293  single    0.970  0.020  1.090
 MQ8  C30  C31   single    1.538  0.020  1.538
 MQ8  C30  H301  single    0.970  0.020  1.090
 MQ8  C30  H302  single    0.970  0.020  1.090
 MQ8  C31  C32   single    1.500  0.020  1.500
 MQ8  C31  H311  single    0.970  0.020  1.090
 MQ8  C31  H312  single    0.970  0.020  1.090
 MQ8  C32  C33   double    1.336  0.020  1.336
 MQ8  C32  H321  single    0.930  0.020  1.080
 MQ8  C33  C34   single    1.500  0.020  1.500
 MQ8  C33  C35   single    1.507  0.020  1.507
 MQ8  C34  H341  single    0.970  0.020  1.090
 MQ8  C34  H342  single    0.970  0.020  1.090
 MQ8  C34  H343  single    0.970  0.020  1.090
 MQ8  C35  C36   single    1.540  0.020  1.540
 MQ8  C35  H351  single    0.970  0.020  1.090
 MQ8  C35  H352  single    0.970  0.020  1.090
 MQ8  C36  C37   single    1.499  0.020  1.499
 MQ8  C36  H361  single    0.970  0.020  1.090
 MQ8  C36  H362  single    0.970  0.020  1.090
 MQ8  C37  C38   double    1.335  0.020  1.335
 MQ8  C37  H371  single    0.930  0.020  1.080
 MQ8  C38  C39   single    1.505  0.020  1.505
 MQ8  C38  C40   single    1.502  0.020  1.502
 MQ8  C39  H391  single    0.970  0.020  1.090
 MQ8  C39  H392  single    0.970  0.020  1.090
 MQ8  C39  H393  single    0.970  0.020  1.090
 MQ8  C40  C41   single    1.539  0.020  1.539
 MQ8  C40  H401  single    0.970  0.020  1.090
 MQ8  C40  H402  single    0.970  0.020  1.090
 MQ8  C41  C42   single    1.496  0.020  1.496
 MQ8  C41  H411  single    0.970  0.020  1.090
 MQ8  C41  H412  single    0.970  0.020  1.090
 MQ8  C42  C43   double    1.336  0.020  1.336
 MQ8  C42  H421  single    0.930  0.020  1.080
 MQ8  C43  C44   single    1.506  0.020  1.506
 MQ8  C43  C45   single    1.501  0.020  1.501
 MQ8  C44  C46   single    1.537  0.020  1.537
 MQ8  C44  H441  single    0.970  0.020  1.090
 MQ8  C44  H442  single    0.970  0.020  1.090
 MQ8  C45  H451  single    0.970  0.020  1.090
 MQ8  C45  H452  single    0.970  0.020  1.090
 MQ8  C45  H453  single    0.970  0.020  1.090
 MQ8  C46  C47   single    1.497  0.020  1.497
 MQ8  C46  H461  single    0.970  0.020  1.090
 MQ8  C46  H462  single    0.970  0.020  1.090
 MQ8  C47  C48   double    1.336  0.020  1.336
 MQ8  C47  H471  single    0.930  0.020  1.080
 MQ8  C48  C49   single    1.502  0.020  1.502
 MQ8  C48  C50   single    1.500  0.020  1.500
 MQ8  C49  H491  single    0.970  0.020  1.090
 MQ8  C49  H492  single    0.970  0.020  1.090
 MQ8  C49  H493  single    0.970  0.020  1.090
 MQ8  C50  H501  single    0.970  0.020  1.090
 MQ8  C50  H502  single    0.970  0.020  1.090
 MQ8  C50  H503  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
 MQ8  C10   C1   C2    119.12  3.000
 MQ8  C10   C1   O1    120.87  3.000
 MQ8  C2    C1   O1    120.01  3.000
 MQ8  C3    C2   C2M   124.45  3.000
 MQ8  C3    C2   C1    120.94  3.000
 MQ8  C2M   C2   C1    114.61  3.000
 MQ8  H2M3  C2M  H2M2  108.00  3.000
 MQ8  H2M3  C2M  H2M1  106.86  3.000
 MQ8  H2M2  C2M  H2M1  107.58  3.000
 MQ8  H2M3  C2M  C2    110.98  3.000
 MQ8  H2M2  C2M  C2    112.72  3.000
 MQ8  H2M1  C2M  C2    110.45  3.000
 MQ8  C11   C3   C4    115.49  3.000
 MQ8  C11   C3   C2    123.56  3.000
 MQ8  C4    C3   C2    120.86  3.000
 MQ8  C5    C4   O4    120.48  3.000
 MQ8  C5    C4   C3    118.97  3.000
 MQ8  O4    C4   C3    120.55  3.000
 MQ8  C10   C5   C6    119.93  3.000
 MQ8  C10   C5   C4    120.14  3.000
 MQ8  C6    C5   C4    119.92  3.000
 MQ8  H61   C6   C7    120.12  3.000
 MQ8  H61   C6   C5    119.96  3.000
 MQ8  C7    C6   C5    119.92  3.000
 MQ8  H71   C7   C8    120.04  3.000
 MQ8  H71   C7   C6    119.82  3.000
 MQ8  C8    C7   C6    120.14  3.000
 MQ8  H81   C8   C9    119.80  3.000
 MQ8  H81   C8   C7    120.05  3.000
 MQ8  C9    C8   C7    120.15  3.000
 MQ8  H91   C9   C10   120.16  3.000
 MQ8  H91   C9   C8    119.95  3.000
 MQ8  C10   C9   C8    119.90  3.000
 MQ8  C9    C10  C5    119.97  3.000
 MQ8  C9    C10  C1    120.10  3.000
 MQ8  C5    C10  C1    119.93  3.000
 MQ8  H112  C11  H111  106.42  3.000
 MQ8  H112  C11  C12   111.65  3.000
 MQ8  H111  C11  C12   109.71  3.000
 MQ8  H112  C11  C3    109.76  3.000
 MQ8  H111  C11  C3    109.94  3.000
 MQ8  C12   C11  C3    109.33  3.000
 MQ8  H121  C12  C13   117.64  3.000
 MQ8  H121  C12  C11   114.26  3.000
 MQ8  C13   C12  C11   128.07  3.000
 MQ8  C15   C13  C14   115.26  3.000
 MQ8  C15   C13  C12   119.75  3.000
 MQ8  C14   C13  C12   124.98  3.000
 MQ8  H143  C14  H142  107.94  3.000
 MQ8  H143  C14  H141  106.47  3.000
 MQ8  H142  C14  H141  107.35  3.000
 MQ8  H143  C14  C13   110.10  3.000
 MQ8  H142  C14  C13   113.59  3.000
 MQ8  H141  C14  C13   111.07  3.000
 MQ8  H152  C15  H151  106.71  3.000
 MQ8  H152  C15  C16   108.84  3.000
 MQ8  H151  C15  C16   108.71  3.000
 MQ8  H152  C15  C13   109.53  3.000
 MQ8  H151  C15  C13   110.12  3.000
 MQ8  C16   C15  C13   112.75  3.000
 MQ8  H162  C16  H161  106.41  3.000
 MQ8  H162  C16  C17   111.92  3.000
 MQ8  H161  C16  C17   108.68  3.000
 MQ8  H162  C16  C15   108.85  3.000
 MQ8  H161  C16  C15   109.29  3.000
 MQ8  C17   C16  C15   111.54  3.000
 MQ8  H171  C17  C18   117.24  3.000
 MQ8  H171  C17  C16   114.34  3.000
 MQ8  C18   C17  C16   128.41  3.000
 MQ8  C20   C18  C19   115.41  3.000
 MQ8  C20   C18  C17   120.06  3.000
 MQ8  C19   C18  C17   124.52  3.000
 MQ8  H193  C19  H192  107.30  3.000
 MQ8  H193  C19  H191  107.73  3.000
 MQ8  H192  C19  H191  106.34  3.000
 MQ8  H193  C19  C18   113.41  3.000
 MQ8  H192  C19  C18   111.34  3.000
 MQ8  H191  C19  C18   110.40  3.000
 MQ8  H202  C20  H201  106.42  3.000
 MQ8  H202  C20  C21   108.86  3.000
 MQ8  H201  C20  C21   108.46  3.000
 MQ8  H202  C20  C18   109.54  3.000
 MQ8  H201  C20  C18   109.84  3.000
 MQ8  C21   C20  C18   113.47  3.000
 MQ8  H212  C21  H211  106.27  3.000
 MQ8  H212  C21  C22   111.56  3.000
 MQ8  H211  C21  C22   108.77  3.000
 MQ8  H212  C21  C20   108.82  3.000
 MQ8  H211  C21  C20   109.60  3.000
 MQ8  C22   C21  C20   111.67  3.000
 MQ8  H221  C22  C23   117.42  3.000
 MQ8  H221  C22  C21   114.95  3.000
 MQ8  C23   C22  C21   127.59  3.000
 MQ8  C25   C23  C24   115.48  3.000
 MQ8  C25   C23  C22   120.33  3.000
 MQ8  C24   C23  C22   124.19  3.000
 MQ8  H243  C24  H242  106.43  3.000
 MQ8  H243  C24  H241  107.08  3.000
 MQ8  H242  C24  H241  107.82  3.000
 MQ8  H243  C24  C23   111.38  3.000
 MQ8  H242  C24  C23   110.63  3.000
 MQ8  H241  C24  C23   113.17  3.000
 MQ8  H252  C25  H251  106.49  3.000
 MQ8  H252  C25  C26   108.37  3.000
 MQ8  H251  C25  C26   108.65  3.000
 MQ8  H252  C25  C23   109.25  3.000
 MQ8  H251  C25  C23   109.99  3.000
 MQ8  C26   C25  C23   113.82  3.000
 MQ8  H262  C26  H261  106.43  3.000
 MQ8  H262  C26  C27   111.91  3.000
 MQ8  H261  C26  C27   109.09  3.000
 MQ8  H262  C26  C25   109.02  3.000
 MQ8  H261  C26  C25   109.33  3.000
 MQ8  C27   C26  C25   110.94  3.000
 MQ8  H271  C27  C28   117.30  3.000
 MQ8  H271  C27  C26   114.48  3.000
 MQ8  C28   C27  C26   128.16  3.000
 MQ8  C30   C28  C29   115.44  3.000
 MQ8  C30   C28  C27   120.12  3.000
 MQ8  C29   C28  C27   124.40  3.000
 MQ8  H293  C29  H292  107.19  3.000
 MQ8  H293  C29  H291  107.77  3.000
 MQ8  H292  C29  H291  106.44  3.000
 MQ8  H293  C29  C28   113.28  3.000
 MQ8  H292  C29  C28   111.10  3.000
 MQ8  H291  C29  C28   110.74  3.000
 MQ8  H302  C30  H301  106.57  3.000
 MQ8  H302  C30  C31   108.99  3.000
 MQ8  H301  C30  C31   108.85  3.000
 MQ8  H302  C30  C28   110.21  3.000
 MQ8  H301  C30  C28   109.67  3.000
 MQ8  C31   C30  C28   112.38  3.000
 MQ8  H312  C31  H311  106.04  3.000
 MQ8  H312  C31  C32   110.58  3.000
 MQ8  H311  C31  C32   108.99  3.000
 MQ8  H312  C31  C30   108.43  3.000
 MQ8  H311  C31  C30   109.45  3.000
 MQ8  C32   C31  C30   113.11  3.000
 MQ8  H321  C32  C33   118.49  3.000
 MQ8  H321  C32  C31   116.31  3.000
 MQ8  C33   C32  C31   125.19  3.000
 MQ8  C35   C33  C34   115.82  3.000
 MQ8  C35   C33  C32   122.22  3.000
 MQ8  C34   C33  C32   121.94  3.000
 MQ8  H343  C34  H342  106.33  3.000
 MQ8  H343  C34  H341  107.80  3.000
 MQ8  H342  C34  H341  108.19  3.000
 MQ8  H343  C34  C33   110.98  3.000
 MQ8  H342  C34  C33   111.11  3.000
 MQ8  H341  C34  C33   112.17  3.000
 MQ8  H352  C35  H351  105.94  3.000
 MQ8  H352  C35  C36   108.93  3.000
 MQ8  H351  C35  C36   108.55  3.000
 MQ8  H352  C35  C33   109.64  3.000
 MQ8  H351  C35  C33   110.86  3.000
 MQ8  C36   C35  C33   112.68  3.000
 MQ8  H362  C36  H361  106.27  3.000
 MQ8  H362  C36  C37   111.02  3.000
 MQ8  H361  C36  C37   110.18  3.000
 MQ8  H362  C36  C35   108.53  3.000
 MQ8  H361  C36  C35   109.30  3.000
 MQ8  C37   C36  C35   111.40  3.000
 MQ8  H371  C37  C38   118.36  3.000
 MQ8  H371  C37  C36   116.48  3.000
 MQ8  C38   C37  C36   125.05  3.000
 MQ8  C40   C38  C39   115.99  3.000
 MQ8  C40   C38  C37   121.44  3.000
 MQ8  C39   C38  C37   122.50  3.000
 MQ8  H393  C39  H392  106.66  3.000
 MQ8  H393  C39  H391  107.51  3.000
 MQ8  H392  C39  H391  106.92  3.000
 MQ8  H393  C39  C38   112.21  3.000
 MQ8  H392  C39  C38   111.68  3.000
 MQ8  H391  C39  C38   111.56  3.000
 MQ8  H402  C40  H401  106.83  3.000
 MQ8  H402  C40  C41   108.63  3.000
 MQ8  H401  C40  C41   108.74  3.000
 MQ8  H402  C40  C38   109.72  3.000
 MQ8  H401  C40  C38   110.50  3.000
 MQ8  C41   C40  C38   112.26  3.000
 MQ8  H412  C41  H411  106.24  3.000
 MQ8  H412  C41  C42   111.80  3.000
 MQ8  H411  C41  C42   109.26  3.000
 MQ8  H412  C41  C40   108.65  3.000
 MQ8  H411  C41  C40   109.13  3.000
 MQ8  C42   C41  C40   111.59  3.000
 MQ8  H421  C42  C43   117.23  3.000
 MQ8  H421  C42  C41   115.02  3.000
 MQ8  C43   C42  C41   127.69  3.000
 MQ8  C45   C43  C44   115.44  3.000
 MQ8  C45   C43  C42   124.32  3.000
 MQ8  C44   C43  C42   120.23  3.000
 MQ8  H442  C44  H441  106.68  3.000
 MQ8  H442  C44  C46   108.81  3.000
 MQ8  H441  C44  C46   108.63  3.000
 MQ8  H442  C44  C43   109.59  3.000
 MQ8  H441  C44  C43   109.90  3.000
 MQ8  C46   C44  C43   113.02  3.000
 MQ8  H453  C45  H452  106.46  3.000
 MQ8  H453  C45  H451  107.17  3.000
 MQ8  H452  C45  H451  107.89  3.000
 MQ8  H453  C45  C43   111.28  3.000
 MQ8  H452  C45  C43   110.49  3.000
 MQ8  H451  C45  C43   113.24  3.000
 MQ8  H462  C46  H461  106.37  3.000
 MQ8  H462  C46  C47   111.88  3.000
 MQ8  H461  C46  C47   108.68  3.000
 MQ8  H462  C46  C44   108.80  3.000
 MQ8  H461  C46  C44   109.32  3.000
 MQ8  C47   C46  C44   111.64  3.000
 MQ8  H471  C47  C48   117.28  3.000
 MQ8  H471  C47  C46   114.37  3.000
 MQ8  C48   C47  C46   128.33  3.000
 MQ8  C50   C48  C49   114.33  3.000
 MQ8  C50   C48  C47   124.84  3.000
 MQ8  C49   C48  C47   120.83  3.000
 MQ8  H493  C49  H492  108.05  3.000
 MQ8  H493  C49  H491  107.94  3.000
 MQ8  H492  C49  H491  106.35  3.000
 MQ8  H493  C49  C48   112.13  3.000
 MQ8  H492  C49  C48   111.10  3.000
 MQ8  H491  C49  C48   111.01  3.000
 MQ8  H503  C50  H502  106.30  3.000
 MQ8  H503  C50  H501  107.82  3.000
 MQ8  H502  C50  H501  107.76  3.000
 MQ8  H503  C50  C48   110.47  3.000
 MQ8  H502  C50  C48   110.59  3.000
 MQ8  H501  C50  C48   113.59  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
 MQ8  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 MQ8  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 MQ8  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 MQ8  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 MQ8  CONST_05  C10   C5   C6   C7      0.00   0.0  0
 MQ8  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 MQ8  CONST_07  H91   C9   C10  C1      0.00   0.0  0
 MQ8  CONST_08  H61   C6   C5   C4      0.00   0.0  0
 MQ8  CONST_09  H71   C7   C6   C5    180.00   0.0  0
 MQ8  CONST_10  H81   C8   C7   C6    180.00   0.0  0
 MQ8  Var_01    C12   C11  C3   C2     87.86  30.0  3
 MQ8  Var_02    H2M1  C2M  C2   C1     58.69  30.0  3
 MQ8  Var_03    C13   C12  C11  C3    115.73  30.0  3
 MQ8  Var_04    C14   C13  C12  C11     1.66   0.0  2
 MQ8  Var_05    C19   C18  C17  C16     1.26   0.0  2
 MQ8  Var_06    C24   C23  C22  C21     1.29   0.0  2
 MQ8  Var_07    C29   C28  C27  C26     1.82   0.0  2
 MQ8  Var_08    C34   C33  C32  C31   178.41   0.0  2
 MQ8  Var_09    C39   C38  C37  C36     2.34   0.0  2
 MQ8  Var_10    C44   C43  C42  C41  -176.66   0.0  2
 MQ8  Var_11    C49   C48  C47  C46  -179.13   0.0  2
 MQ8  Var_12    C16   C15  C13  C12   108.50  30.0  3
 MQ8  Var_13    C17   C16  C15  C13   175.46  30.0  3
 MQ8  Var_14    C18   C17  C16  C15   112.95  30.0  3
 MQ8  Var_15    C21   C20  C18  C17   110.23  30.0  3
 MQ8  Var_16    C22   C21  C20  C18  -179.99  30.0  3
 MQ8  Var_17    C23   C22  C21  C20    99.03  30.0  3
 MQ8  Var_18    C26   C25  C23  C22   114.70  30.0  3
 MQ8  Var_19    C27   C26  C25  C23   178.12  30.0  3
 MQ8  Var_20    C28   C27  C26  C25   107.04  30.0  3
 MQ8  Var_21    C31   C30  C28  C27   112.95  30.0  3
 MQ8  Var_22    C32   C31  C30  C28  -172.14  30.0  3
 MQ8  Var_23    C33   C32  C31  C30    94.17  30.0  3
 MQ8  Var_24    C36   C35  C33  C32    89.07  30.0  3
 MQ8  Var_25    C37   C36  C35  C33  -177.54  30.0  3
 MQ8  Var_26    C38   C37  C36  C35    87.35  30.0  3
 MQ8  Var_27    C41   C40  C38  C37   111.60  30.0  3
 MQ8  Var_28    C42   C41  C40  C38   176.46  30.0  3
 MQ8  Var_29    C43   C42  C41  C40   101.00  30.0  3
 MQ8  Var_30    C46   C44  C43  C42   108.09  30.0  3
 MQ8  Var_31    C47   C46  C44  C43   176.93  30.0  3
 MQ8  Var_32    C48   C47  C46  C44   114.80  30.0  3
 MQ8  Var_33    H141  C14  C13  C12  -113.21  30.0  3
 MQ8  Var_34    H191  C19  C18  C17   121.48  30.0  3
 MQ8  Var_35    H241  C24  C23  C22    12.79  30.0  3
 MQ8  Var_36    H291  C29  C28  C27   131.66  30.0  3
 MQ8  Var_37    H341  C34  C33  C32    -3.12  30.0  3
 MQ8  Var_38    H391  C39  C38  C37   164.70  30.0  3
 MQ8  Var_39    H451  C45  C43  C42     7.30  30.0  3
 MQ8  Var_40    H491  C49  C48  C47   121.88  30.0  3
 MQ8  Var_41    H501  C50  C48  C47     0.11  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
 MQ8  plan-1  C1    0.020
 MQ8  plan-1  O1    0.020
 MQ8  plan-1  C2    0.020
 MQ8  plan-1  C2M   0.020
 MQ8  plan-1  C3    0.020
 MQ8  plan-1  C4    0.020
 MQ8  plan-1  O4    0.020
 MQ8  plan-1  C5    0.020
 MQ8  plan-1  C6    0.020
 MQ8  plan-1  C7    0.020
 MQ8  plan-1  C8    0.020
 MQ8  plan-1  C9    0.020
 MQ8  plan-1  C10   0.020
 MQ8  plan-1  C11   0.020
 MQ8  plan-1  H61   0.020
 MQ8  plan-1  H71   0.020
 MQ8  plan-1  H81   0.020
 MQ8  plan-1  H91   0.020
 MQ8  plan-2  C31   0.020
 MQ8  plan-2  C32   0.020
 MQ8  plan-2  C33   0.020
 MQ8  plan-2  C34   0.020
 MQ8  plan-2  C35   0.020
 MQ8  plan-2  H321  0.020
 MQ8  plan-3  C36   0.020
 MQ8  plan-3  C37   0.020
 MQ8  plan-3  C38   0.020
 MQ8  plan-3  C39   0.020
 MQ8  plan-3  C40   0.020
 MQ8  plan-3  H371  0.020
 MQ8  plan-4  C41   0.020
 MQ8  plan-4  C42   0.020
 MQ8  plan-4  C43   0.020
 MQ8  plan-4  C44   0.020
 MQ8  plan-4  C45   0.020
 MQ8  plan-4  H421  0.020
 MQ8  plan-5  C46   0.020
 MQ8  plan-5  C47   0.020
 MQ8  plan-5  C48   0.020
 MQ8  plan-5  C49   0.020
 MQ8  plan-5  C50   0.020
 MQ8  plan-5  H471  0.020
 MQ8  plan-6  C11   0.020
 MQ8  plan-6  C12   0.020
 MQ8  plan-6  C13   0.020
 MQ8  plan-6  C14   0.020
 MQ8  plan-6  C15   0.020
 MQ8  plan-6  H121  0.020
 MQ8  plan-7  C16   0.020
 MQ8  plan-7  C17   0.020
 MQ8  plan-7  C18   0.020
 MQ8  plan-7  C19   0.020
 MQ8  plan-7  C20   0.020
 MQ8  plan-7  H171  0.020
 MQ8  plan-8  C21   0.020
 MQ8  plan-8  C22   0.020
 MQ8  plan-8  C23   0.020
 MQ8  plan-8  C24   0.020
 MQ8  plan-8  C25   0.020
 MQ8  plan-8  H221  0.020
 MQ8  plan-9  C26   0.020
 MQ8  plan-9  C27   0.020
 MQ8  plan-9  C28   0.020
 MQ8  plan-9  C29   0.020
 MQ8  plan-9  C30   0.020
 MQ8  plan-9  H271  0.020

