# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 21:54:19 2020
#   Inital geometry file: a 335 line input string
#   Ligand name: 2-methyl-3-[(2E,6E,10E,14E,18E,22E,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]naphthalene-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/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
 MQ9  MQ9  2-methyl-3-[(2E,6E,10E,14E,18E,22E,26Z,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]naphthalene-1,4-dione  ligand  138  58  .  2021-08-14  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MQ9
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
 MQ9  C5    C  CR6   0  -0.079  -0.0026   1.5137  -13.8342
 MQ9  C5M   C  CH3   0  -0.751   0.3995   2.9422  -13.6268
 MQ9  C4    C  CR6   0   0.362  -1.3651   1.2677  -14.3760
 MQ9  O4    O  O     0  -0.376  -2.0971   2.1950  -14.6578
 MQ9  C3    C  CR66  0  -0.027  -1.8168  -0.1305  -14.5654
 MQ9  C2    C  CR66  0  -0.021  -0.9662  -1.1907  -14.2571
 MQ9  C1    C  CR6   0   0.372   0.3983  -0.9229  -13.7464
 MQ9  O1    O  O     0  -0.368   1.1556  -1.8377  -13.4953
 MQ9  C6    C  CR6   0  -0.017   0.8236   0.4863  -13.5531
 MQ9  C3A   C  CR16  0  -0.270  -3.0938  -0.3854  -15.0535
 MQ9  C3B   C  CR16  0  -0.235  -3.5187  -1.6928  -15.2299
 MQ9  C3C   C  CR16  0  -0.235  -2.6711  -2.7496  -14.9209
 MQ9  C3D   C  CR16  0  -0.270  -1.3966  -2.5007  -14.4364
 MQ9  C7    C  CH2   0  -0.585   2.1925   0.6910  -12.9664
 MQ9  C8    C  C1    0  -0.266   2.1074   0.6530  -11.4652
 MQ9  C9    C  C     0   0.123   2.6505  -0.2366  -10.6316
 MQ9  C10   C  CH3   0  -0.726   3.5037  -1.3964  -11.0464
 MQ9  C11   C  CH2   0  -0.486   2.4165  -0.1099   -9.1491
 MQ9  C12   C  CH2   0  -0.486   1.4038  -1.1344   -8.6104
 MQ9  C13   C  C1    0  -0.274   1.3016  -1.0576   -7.1193
 MQ9  C14   C  C     0   0.117   0.2850  -0.6044   -6.3805
 MQ9  C15   C  CH3   0  -0.736  -1.0153  -0.1042   -6.9383
 MQ9  C16   C  CH2   0  -0.482   0.4025  -0.5554   -4.8803
 MQ9  C17   C  CH2   0  -0.491   0.3420   0.8738   -4.3150
 MQ9  C18   C  C1    0  -0.268   0.4929   0.8817   -2.8266
 MQ9  C19   C  C     0   0.114   1.5293   1.3224   -2.1084
 MQ9  C20   C  CH3   0  -0.736   2.7658   1.9397   -2.6965
 MQ9  C21   C  CH2   0  -0.484   1.5223   1.1988   -0.6083
 MQ9  C22   C  CH2   0  -0.491   2.5958   0.2368   -0.0736
 MQ9  C23   C  C1    0  -0.271   2.5724   0.1719    1.4218
 MQ9  C24   C  C     0   0.114   2.1040  -0.8124    2.1940
 MQ9  C25   C  CH3   0  -0.733   1.5315  -2.0988    1.6739
 MQ9  C26   C  CH2   0  -0.482   2.1066  -0.6697    3.6929
 MQ9  C27   C  CH2   0  -0.490   0.6961  -0.5408    4.2911
 MQ9  C28   C  C1    0  -0.270   0.7379  -0.4852    5.7855
 MQ9  C29   C  C     0   0.119   0.4978   0.5608    6.5807
 MQ9  C30   C  CH3   0  -0.733   0.0998   1.9247    6.0964
 MQ9  C31   C  CH2   0  -0.495   0.6269   0.4200    8.0735
 MQ9  C32   C  CH2   0  -0.488   1.7596   1.2620    8.6818
 MQ9  C33   C  C1    0  -0.259   1.8180   1.0998   10.1686
 MQ9  C34   C  C     0   0.106   2.7595   0.4953   10.8992
 MQ9  C35   C  CH3   0  -0.731   4.0050  -0.1264   10.3399
 MQ9  C36   C  CH2   0  -0.484   2.5900   0.3680   12.3910
 MQ9  C37   C  CH2   0  -0.500   2.1900  -1.0550   12.8177
 MQ9  C38   C  C1    0  -0.273   1.9248  -1.1672   14.2908
 MQ9  C39   C  C     0   0.116   0.7380  -0.9869   14.8760
 MQ9  C40   C  CH3   0  -0.719   0.5564  -1.1290   16.3574
 MQ9  C41   C  CH2   0  -0.508  -0.5010  -0.6540   14.0871
 MQ9  C42   C  CH2   0  -0.481  -1.2877  -1.8986   13.6363
 MQ9  C43   C  C1    0  -0.279  -2.4712  -1.4941   12.8140
 MQ9  C44   C  C     0   0.131  -2.4946  -1.3774   11.4843
 MQ9  C45   C  CH3   0  -0.757  -1.3232  -1.7327   10.6090
 MQ9  C46   C  CH2   0  -0.492  -3.6884  -0.7901   10.7861
 MQ9  C47   C  CH2   0  -0.497  -3.3624   0.5726   10.1524
 MQ9  C48   C  C1    0  -0.247  -4.5491   1.1731    9.4682
 MQ9  C49   C  C     0   0.077  -5.2254   2.2730    9.8104
 MQ9  C50   C  CH3   0  -0.706  -6.4179   2.7207    9.0149
 MQ9  C51   C  CH3   0  -0.719  -4.8955   3.1537   10.9793
 MQ9  H5M3  H  HCH3  0   0.270  -0.4074   3.6267  -13.8700
 MQ9  H5M2  H  HCH3  0   0.261   0.6897   3.1231  -12.5916
 MQ9  H5M1  H  HCH3  0   0.265   1.2560   3.2018  -14.2508
 MQ9  H3A   H  HCR6  0   0.271  -3.7556   0.4353  -15.2948
 MQ9  H3B   H  HCR6  0   0.275  -4.5121  -1.8901  -15.6097
 MQ9  H3C   H  HCR6  0   0.275  -3.0047  -3.7692  -15.0587
 MQ9  H3D   H  HCR6  0   0.271  -0.7374  -3.3245  -14.1991
 MQ9  H72   H  HCH2  0   0.271   2.5853   1.6591  -13.2834
 MQ9  H71   H  HCH2  0   0.276   2.8795  -0.0618  -13.3483
 MQ9  H8    H  H     0   0.233   1.5180   1.4554  -11.0274
 MQ9  H103  H  HCH3  0   0.237   3.1097  -2.3333  -10.6474
 MQ9  H102  H  HCH3  0   0.244   3.5860  -1.5131  -12.1231
 MQ9  H101  H  HCH3  0   0.235   4.5120  -1.2861  -10.6395
 MQ9  H112  H  HCH2  0   0.237   2.0555   0.8925   -8.9072
 MQ9  H111  H  HCH2  0   0.229   3.3652  -0.2368   -8.6163
 MQ9  H121  H  HCH2  0   0.233   1.7190  -2.1430   -8.8954
 MQ9  H122  H  HCH2  0   0.237   0.4416  -0.9625   -9.0953
 MQ9  H13   H  H     0   0.221   2.1944  -1.3844   -6.5896
 MQ9  H153  H  HCH3  0   0.243  -1.1306  -0.2989   -8.0021
 MQ9  H152  H  HCH3  0   0.234  -1.8578  -0.5687   -6.4203
 MQ9  H151  H  HCH3  0   0.241  -1.1204   0.9733   -6.7918
 MQ9  H162  H  HCH2  0   0.234   1.3402  -1.0188   -4.5648
 MQ9  H161  H  HCH2  0   0.225  -0.4062  -1.1428   -4.4295
 MQ9  H172  H  HCH2  0   0.233  -0.6206   1.3223   -4.5782
 MQ9  H171  H  HCH2  0   0.235   1.1090   1.4786   -4.8024
 MQ9  H18   H  H     0   0.220  -0.3397   0.4397   -2.2827
 MQ9  H203  H  HCH3  0   0.243   2.6341   2.2685   -3.7254
 MQ9  H202  H  HCH3  0   0.233   3.0796   2.8062   -2.1104
 MQ9  H201  H  HCH3  0   0.240   3.6039   1.2385   -2.6879
 MQ9  H212  H  HCH2  0   0.234   0.5438   0.8544   -0.2653
 MQ9  H211  H  HCH2  0   0.225   1.6844   2.1862   -0.1607
 MQ9  H222  H  HCH2  0   0.235   3.5831   0.5750   -0.4015
 MQ9  H221  H  HCH2  0   0.234   2.4403  -0.7458   -0.5229
 MQ9  H23   H  H     0   0.221   2.9502   1.0610    1.9227
 MQ9  H253  H  HCH3  0   0.242   1.6753  -2.2327    0.6040
 MQ9  H252  H  HCH3  0   0.234   1.9851  -2.9532    2.1818
 MQ9  H251  H  HCH3  0   0.240   0.4577  -2.1612    1.8654
 MQ9  H262  H  HCH2  0   0.234   2.6893   0.2074    3.9848
 MQ9  H261  H  HCH2  0   0.225   2.6009  -1.5389    4.1429
 MQ9  H272  H  HCH2  0   0.234   0.0939  -1.4016    3.9859
 MQ9  H271  H  HCH2  0   0.235   0.2126   0.3407    3.8659
 MQ9  H28   H  H     0   0.221   1.0346  -1.4168    6.2641
 MQ9  H303  H  HCH3  0   0.232  -0.7629   2.2933    6.6565
 MQ9  H302  H  HCH3  0   0.240   0.9034   2.6482    6.2538
 MQ9  H301  H  HCH3  0   0.243  -0.1541   1.9485    5.0386
 MQ9  H312  H  HCH2  0   0.236   0.7933  -0.6271    8.3366
 MQ9  H311  H  HCH2  0   0.225  -0.3180   0.7134    8.5473
 MQ9  H321  H  HCH2  0   0.234   1.5953   2.3171    8.4424
 MQ9  H322  H  HCH2  0   0.235   2.7015   0.9815    8.2068
 MQ9  H33   H  H     0   0.217   0.9585   1.5031   10.7021
 MQ9  H353  H  HCH3  0   0.235   4.8904   0.2878   10.8283
 MQ9  H352  H  HCH3  0   0.238   4.0265  -1.2032   10.5242
 MQ9  H351  H  HCH3  0   0.241   4.1181   0.0197    9.2679
 MQ9  H362  H  HCH2  0   0.234   1.8207   1.0629   12.7366
 MQ9  H361  H  HCH2  0   0.230   3.5170   0.6482   12.9026
 MQ9  H372  H  HCH2  0   0.238   2.9830  -1.7555   12.5442
 MQ9  H371  H  HCH2  0   0.239   1.3107  -1.3528   12.2411
 MQ9  H38   H  H     0   0.222   2.7828  -1.3952   14.9183
 MQ9  H403  H  HCH3  0   0.236   1.4772  -1.4309   16.8566
 MQ9  H402  H  HCH3  0   0.233   0.2221  -0.1891   16.8043
 MQ9  H401  H  HCH3  0   0.232  -0.2109  -1.8715   16.5919
 MQ9  H412  H  HCH2  0   0.238  -0.2491  -0.0705   13.1990
 MQ9  H411  H  HCH2  0   0.239  -1.1597  -0.0194   14.6880
 MQ9  H422  H  HCH2  0   0.235  -1.6111  -2.4645   14.5143
 MQ9  H421  H  HCH2  0   0.232  -0.6164  -2.5524   13.0738
 MQ9  H43   H  H     0   0.222  -3.3538  -1.1854   13.3691
 MQ9  H453  H  HCH3  0   0.242  -1.6392  -1.9235    9.5824
 MQ9  H452  H  HCH3  0   0.243  -0.5897  -0.9224   10.5691
 MQ9  H451  H  HCH3  0   0.245  -0.7953  -2.6192   10.9614
 MQ9  H462  H  HCH2  0   0.234  -4.5113  -0.6645   11.4939
 MQ9  H461  H  HCH2  0   0.226  -4.0432  -1.4684   10.0016
 MQ9  H472  H  HCH2  0   0.237  -2.5576   0.4412    9.4209
 MQ9  H471  H  HCH2  0   0.234  -2.9641   1.2303   10.9263
 MQ9  H48   H  H     0   0.220  -4.9029   0.6190    8.6010
 MQ9  H503  H  HCH3  0   0.230  -6.2639   3.7233    8.6069
 MQ9  H502  H  HCH3  0   0.236  -6.6327   2.0488    8.1839
 MQ9  H501  H  HCH3  0   0.230  -7.3106   2.7768    9.6436
 MQ9  H513  H  HCH3  0   0.238  -4.0091   2.8400   11.5263
 MQ9  H512  H  HCH3  0   0.234  -4.7373   4.1840   10.6510
 MQ9  H511  H  HCH3  0   0.235  -5.7299   3.1792   11.6847

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
 MQ9  C5   C5M   single    1.498  0.020  1.498
 MQ9  C5   C4    single    1.487  0.020  1.487
 MQ9  C5   C6    double    1.348  0.020  1.348
 MQ9  C5M  H5M3  single    0.970  0.020  1.090
 MQ9  C5M  H5M2  single    0.970  0.020  1.090
 MQ9  C5M  H5M1  single    0.970  0.020  1.090
 MQ9  C4   O4    double    1.215  0.020  1.215
 MQ9  C4   C3    single    1.481  0.020  1.481
 MQ9  C3   C2    aromatic  1.394  0.020  1.394
 MQ9  C3   C3A   aromatic  1.391  0.020  1.391
 MQ9  C2   C1    single    1.481  0.020  1.481
 MQ9  C2   C3D   aromatic  1.390  0.020  1.390
 MQ9  C1   O1    double    1.214  0.020  1.214
 MQ9  C1   C6    single    1.485  0.020  1.485
 MQ9  C6   C7    single    1.503  0.020  1.503
 MQ9  C3A  C3B   aromatic  1.386  0.020  1.386
 MQ9  C3A  H3A   single    0.930  0.020  1.080
 MQ9  C3B  C3C   aromatic  1.389  0.020  1.389
 MQ9  C3B  H3B   single    0.930  0.020  1.080
 MQ9  C3C  C3D   aromatic  1.386  0.020  1.386
 MQ9  C3C  H3C   single    0.930  0.020  1.080
 MQ9  C3D  H3D   single    0.930  0.020  1.080
 MQ9  C7   C8    single    1.504  0.020  1.504
 MQ9  C7   H72   single    0.970  0.020  1.090
 MQ9  C7   H71   single    0.970  0.020  1.090
 MQ9  C8   C9    double    1.335  0.020  1.335
 MQ9  C8   H8    single    0.930  0.020  1.080
 MQ9  C9   C10   single    1.498  0.020  1.498
 MQ9  C9   C11   single    1.506  0.020  1.506
 MQ9  C10  H103  single    0.970  0.020  1.090
 MQ9  C10  H102  single    0.970  0.020  1.090
 MQ9  C10  H101  single    0.970  0.020  1.090
 MQ9  C11  C12   single    1.538  0.020  1.538
 MQ9  C11  H112  single    0.970  0.020  1.090
 MQ9  C11  H111  single    0.970  0.020  1.090
 MQ9  C12  C13   single    1.497  0.020  1.497
 MQ9  C12  H121  single    0.970  0.020  1.090
 MQ9  C12  H122  single    0.970  0.020  1.090
 MQ9  C13  C14   double    1.336  0.020  1.336
 MQ9  C13  H13   single    0.930  0.020  1.080
 MQ9  C14  C15   single    1.501  0.020  1.501
 MQ9  C14  C16   single    1.506  0.020  1.506
 MQ9  C15  H153  single    0.970  0.020  1.090
 MQ9  C15  H152  single    0.970  0.020  1.090
 MQ9  C15  H151  single    0.970  0.020  1.090
 MQ9  C16  C17   single    1.538  0.020  1.538
 MQ9  C16  H162  single    0.970  0.020  1.090
 MQ9  C16  H161  single    0.970  0.020  1.090
 MQ9  C17  C18   single    1.496  0.020  1.496
 MQ9  C17  H172  single    0.970  0.020  1.090
 MQ9  C17  H171  single    0.970  0.020  1.090
 MQ9  C18  C19   double    1.336  0.020  1.336
 MQ9  C18  H18   single    0.930  0.020  1.080
 MQ9  C19  C20   single    1.502  0.020  1.502
 MQ9  C19  C21   single    1.505  0.020  1.505
 MQ9  C20  H203  single    0.970  0.020  1.090
 MQ9  C20  H202  single    0.970  0.020  1.090
 MQ9  C20  H201  single    0.970  0.020  1.090
 MQ9  C21  C22   single    1.537  0.020  1.537
 MQ9  C21  H212  single    0.970  0.020  1.090
 MQ9  C21  H211  single    0.970  0.020  1.090
 MQ9  C22  C23   single    1.497  0.020  1.497
 MQ9  C22  H222  single    0.970  0.020  1.090
 MQ9  C22  H221  single    0.970  0.020  1.090
 MQ9  C23  C24   double    1.336  0.020  1.336
 MQ9  C23  H23   single    0.930  0.020  1.080
 MQ9  C24  C25   single    1.501  0.020  1.501
 MQ9  C24  C26   single    1.506  0.020  1.506
 MQ9  C25  H253  single    0.970  0.020  1.090
 MQ9  C25  H252  single    0.970  0.020  1.090
 MQ9  C25  H251  single    0.970  0.020  1.090
 MQ9  C26  C27   single    1.538  0.020  1.538
 MQ9  C26  H262  single    0.970  0.020  1.090
 MQ9  C26  H261  single    0.970  0.020  1.090
 MQ9  C27  C28   single    1.496  0.020  1.496
 MQ9  C27  H272  single    0.970  0.020  1.090
 MQ9  C27  H271  single    0.970  0.020  1.090
 MQ9  C28  C29   double    1.336  0.020  1.336
 MQ9  C28  H28   single    0.930  0.020  1.080
 MQ9  C29  C30   single    1.501  0.020  1.501
 MQ9  C29  C31   single    1.505  0.020  1.505
 MQ9  C30  H303  single    0.970  0.020  1.090
 MQ9  C30  H302  single    0.970  0.020  1.090
 MQ9  C30  H301  single    0.970  0.020  1.090
 MQ9  C31  C32   single    1.537  0.020  1.537
 MQ9  C31  H312  single    0.970  0.020  1.090
 MQ9  C31  H311  single    0.970  0.020  1.090
 MQ9  C32  C33   single    1.497  0.020  1.497
 MQ9  C32  H321  single    0.970  0.020  1.090
 MQ9  C32  H322  single    0.970  0.020  1.090
 MQ9  C33  C34   double    1.336  0.020  1.336
 MQ9  C33  H33   single    0.930  0.020  1.080
 MQ9  C34  C35   single    1.500  0.020  1.500
 MQ9  C34  C36   single    1.507  0.020  1.507
 MQ9  C35  H353  single    0.970  0.020  1.090
 MQ9  C35  H352  single    0.970  0.020  1.090
 MQ9  C35  H351  single    0.970  0.020  1.090
 MQ9  C36  C37   single    1.539  0.020  1.539
 MQ9  C36  H362  single    0.970  0.020  1.090
 MQ9  C36  H361  single    0.970  0.020  1.090
 MQ9  C37  C38   single    1.501  0.020  1.501
 MQ9  C37  H372  single    0.970  0.020  1.090
 MQ9  C37  H371  single    0.970  0.020  1.090
 MQ9  C38  C39   double    1.335  0.020  1.335
 MQ9  C38  H38   single    0.930  0.020  1.080
 MQ9  C39  C40   single    1.499  0.020  1.499
 MQ9  C39  C41   single    1.506  0.020  1.506
 MQ9  C40  H403  single    0.970  0.020  1.090
 MQ9  C40  H402  single    0.970  0.020  1.090
 MQ9  C40  H401  single    0.970  0.020  1.090
 MQ9  C41  C42   single    1.540  0.020  1.540
 MQ9  C41  H412  single    0.970  0.020  1.090
 MQ9  C41  H411  single    0.970  0.020  1.090
 MQ9  C42  C43   single    1.497  0.020  1.497
 MQ9  C42  H422  single    0.970  0.020  1.090
 MQ9  C42  H421  single    0.970  0.020  1.090
 MQ9  C43  C44   double    1.335  0.020  1.335
 MQ9  C43  H43   single    0.930  0.020  1.080
 MQ9  C44  C45   single    1.505  0.020  1.505
 MQ9  C44  C46   single    1.502  0.020  1.502
 MQ9  C45  H453  single    0.970  0.020  1.090
 MQ9  C45  H452  single    0.970  0.020  1.090
 MQ9  C45  H451  single    0.970  0.020  1.090
 MQ9  C46  C47   single    1.538  0.020  1.538
 MQ9  C46  H462  single    0.970  0.020  1.090
 MQ9  C46  H461  single    0.970  0.020  1.090
 MQ9  C47  C48   single    1.496  0.020  1.496
 MQ9  C47  H472  single    0.970  0.020  1.090
 MQ9  C47  H471  single    0.970  0.020  1.090
 MQ9  C48  C49   double    1.336  0.020  1.336
 MQ9  C48  H48   single    0.930  0.020  1.080
 MQ9  C49  C50   single    1.502  0.020  1.502
 MQ9  C49  C51   single    1.500  0.020  1.500
 MQ9  C50  H503  single    0.970  0.020  1.090
 MQ9  C50  H502  single    0.970  0.020  1.090
 MQ9  C50  H501  single    0.970  0.020  1.090
 MQ9  C51  H513  single    0.970  0.020  1.090
 MQ9  C51  H512  single    0.970  0.020  1.090
 MQ9  C51  H511  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
 MQ9  C6    C5   C4    120.76  3.000
 MQ9  C6    C5   C5M   122.22  3.000
 MQ9  C4    C5   C5M   117.01  3.000
 MQ9  H5M1  C5M  H5M2  107.14  3.000
 MQ9  H5M1  C5M  H5M3  107.77  3.000
 MQ9  H5M2  C5M  H5M3  107.81  3.000
 MQ9  H5M1  C5M  C5    111.00  3.000
 MQ9  H5M2  C5M  C5    111.17  3.000
 MQ9  H5M3  C5M  C5    111.75  3.000
 MQ9  C3    C4   O4    120.48  3.000
 MQ9  C3    C4   C5    118.83  3.000
 MQ9  O4    C4   C5    120.69  3.000
 MQ9  C3A   C3   C2    119.91  3.000
 MQ9  C3A   C3   C4    119.86  3.000
 MQ9  C2    C3   C4    120.24  3.000
 MQ9  C3D   C2   C1    120.00  3.000
 MQ9  C3D   C2   C3    119.94  3.000
 MQ9  C1    C2   C3    120.06  3.000
 MQ9  C6    C1   O1    120.65  3.000
 MQ9  C6    C1   C2    118.71  3.000
 MQ9  O1    C1   C2    120.64  3.000
 MQ9  C7    C6   C1    116.16  3.000
 MQ9  C7    C6   C5    122.39  3.000
 MQ9  C1    C6   C5    121.38  3.000
 MQ9  H3A   C3A  C3B   119.99  3.000
 MQ9  H3A   C3A  C3    120.07  3.000
 MQ9  C3B   C3A  C3    119.94  3.000
 MQ9  H3B   C3B  C3C   119.97  3.000
 MQ9  H3B   C3B  C3A   119.88  3.000
 MQ9  C3C   C3B  C3A   120.14  3.000
 MQ9  H3C   C3C  C3D   119.83  3.000
 MQ9  H3C   C3C  C3B   120.03  3.000
 MQ9  C3D   C3C  C3B   120.14  3.000
 MQ9  H3D   C3D  C3C   120.03  3.000
 MQ9  H3D   C3D  C2    120.04  3.000
 MQ9  C3C   C3D  C2    119.93  3.000
 MQ9  H71   C7   H72   106.51  3.000
 MQ9  H71   C7   C8    111.62  3.000
 MQ9  H72   C7   C8    109.42  3.000
 MQ9  H71   C7   C6    110.10  3.000
 MQ9  H72   C7   C6    109.58  3.000
 MQ9  C8    C7   C6    109.55  3.000
 MQ9  H8    C8   C9    117.44  3.000
 MQ9  H8    C8   C7    114.44  3.000
 MQ9  C9    C8   C7    128.11  3.000
 MQ9  C11   C9   C10   115.22  3.000
 MQ9  C11   C9   C8    119.70  3.000
 MQ9  C10   C9   C8    125.08  3.000
 MQ9  H101  C10  H102  108.06  3.000
 MQ9  H101  C10  H103  106.47  3.000
 MQ9  H102  C10  H103  107.31  3.000
 MQ9  H101  C10  C9    110.13  3.000
 MQ9  H102  C10  C9    113.62  3.000
 MQ9  H103  C10  C9    110.95  3.000
 MQ9  H111  C11  H112  106.54  3.000
 MQ9  H111  C11  C12   108.82  3.000
 MQ9  H112  C11  C12   108.42  3.000
 MQ9  H111  C11  C9    109.54  3.000
 MQ9  H112  C11  C9    110.28  3.000
 MQ9  C12   C11  C9    113.02  3.000
 MQ9  H122  C12  H121  106.46  3.000
 MQ9  H122  C12  C13   111.99  3.000
 MQ9  H121  C12  C13   109.05  3.000
 MQ9  H122  C12  C11   108.66  3.000
 MQ9  H121  C12  C11   109.45  3.000
 MQ9  C13   C12  C11   111.09  3.000
 MQ9  H13   C13  C14   117.19  3.000
 MQ9  H13   C13  C12   114.42  3.000
 MQ9  C14   C13  C12   128.35  3.000
 MQ9  C16   C14  C15   115.28  3.000
 MQ9  C16   C14  C13   120.18  3.000
 MQ9  C15   C14  C13   124.53  3.000
 MQ9  H151  C15  H152  106.35  3.000
 MQ9  H151  C15  H153  107.30  3.000
 MQ9  H152  C15  H153  107.81  3.000
 MQ9  H151  C15  C14   111.24  3.000
 MQ9  H152  C15  C14   110.50  3.000
 MQ9  H153  C15  C14   113.32  3.000
 MQ9  H161  C16  H162  106.68  3.000
 MQ9  H161  C16  C17   108.52  3.000
 MQ9  H162  C16  C17   108.77  3.000
 MQ9  H161  C16  C14   109.55  3.000
 MQ9  H162  C16  C14   109.93  3.000
 MQ9  C17   C16  C14   113.17  3.000
 MQ9  H171  C17  H172  106.47  3.000
 MQ9  H171  C17  C18   111.74  3.000
 MQ9  H172  C17  C18   109.02  3.000
 MQ9  H171  C17  C16   108.85  3.000
 MQ9  H172  C17  C16   109.09  3.000
 MQ9  C18   C17  C16   111.51  3.000
 MQ9  H18   C18  C19   117.31  3.000
 MQ9  H18   C18  C17   114.70  3.000
 MQ9  C19   C18  C17   127.95  3.000
 MQ9  C21   C19  C20   115.33  3.000
 MQ9  C21   C19  C18   120.34  3.000
 MQ9  C20   C19  C18   124.32  3.000
 MQ9  H201  C20  H202  106.53  3.000
 MQ9  H201  C20  H203  107.11  3.000
 MQ9  H202  C20  H203  107.60  3.000
 MQ9  H201  C20  C19   111.38  3.000
 MQ9  H202  C20  C19   110.64  3.000
 MQ9  H203  C20  C19   113.26  3.000
 MQ9  H211  C21  H212  106.75  3.000
 MQ9  H211  C21  C22   108.57  3.000
 MQ9  H212  C21  C22   108.60  3.000
 MQ9  H211  C21  C19   109.40  3.000
 MQ9  H212  C21  C19   110.05  3.000
 MQ9  C22   C21  C19   113.25  3.000
 MQ9  H221  C22  H222  106.47  3.000
 MQ9  H221  C22  C23   111.71  3.000
 MQ9  H222  C22  C23   109.08  3.000
 MQ9  H221  C22  C21   108.70  3.000
 MQ9  H222  C22  C21   109.42  3.000
 MQ9  C23   C22  C21   111.32  3.000
 MQ9  H23   C23  C24   117.24  3.000
 MQ9  H23   C23  C22   114.77  3.000
 MQ9  C24   C23  C22   127.94  3.000
 MQ9  C26   C24  C25   115.27  3.000
 MQ9  C26   C24  C23   120.33  3.000
 MQ9  C25   C24  C23   124.39  3.000
 MQ9  H251  C25  H252  106.37  3.000
 MQ9  H251  C25  H253  107.18  3.000
 MQ9  H252  C25  H253  107.83  3.000
 MQ9  H251  C25  C24   111.29  3.000
 MQ9  H252  C25  C24   110.53  3.000
 MQ9  H253  C25  C24   113.32  3.000
 MQ9  H261  C26  H262  106.64  3.000
 MQ9  H261  C26  C27   108.68  3.000
 MQ9  H262  C26  C27   108.54  3.000
 MQ9  H261  C26  C24   109.52  3.000
 MQ9  H262  C26  C24   110.05  3.000
 MQ9  C27   C26  C24   113.18  3.000
 MQ9  H271  C27  H272  106.43  3.000
 MQ9  H271  C27  C28   111.81  3.000
 MQ9  H272  C27  C28   108.87  3.000
 MQ9  H271  C27  C26   108.81  3.000
 MQ9  H272  C27  C26   109.29  3.000
 MQ9  C28   C27  C26   111.48  3.000
 MQ9  H28   C28  C29   117.22  3.000
 MQ9  H28   C28  C27   114.52  3.000
 MQ9  C29   C28  C27   128.23  3.000
 MQ9  C31   C29  C30   115.33  3.000
 MQ9  C31   C29  C28   120.12  3.000
 MQ9  C30   C29  C28   124.55  3.000
 MQ9  H301  C30  H302  107.29  3.000
 MQ9  H301  C30  H303  107.86  3.000
 MQ9  H302  C30  H303  106.46  3.000
 MQ9  H301  C30  C29   113.30  3.000
 MQ9  H302  C30  C29   111.11  3.000
 MQ9  H303  C30  C29   110.52  3.000
 MQ9  H311  C31  H312  106.48  3.000
 MQ9  H311  C31  C32   108.51  3.000
 MQ9  H312  C31  C32   108.51  3.000
 MQ9  H311  C31  C29   109.23  3.000
 MQ9  H312  C31  C29   109.98  3.000
 MQ9  C32   C31  C29   113.86  3.000
 MQ9  H322  C32  H321  106.39  3.000
 MQ9  H322  C32  C33   111.76  3.000
 MQ9  H321  C32  C33   109.12  3.000
 MQ9  H322  C32  C31   108.84  3.000
 MQ9  H321  C32  C31   109.33  3.000
 MQ9  C33   C32  C31   111.26  3.000
 MQ9  H33   C33  C34   117.11  3.000
 MQ9  H33   C33  C32   114.56  3.000
 MQ9  C34   C33  C32   128.29  3.000
 MQ9  C36   C34  C35   115.31  3.000
 MQ9  C36   C34  C33   120.02  3.000
 MQ9  C35   C34  C33   124.65  3.000
 MQ9  H351  C35  H352  107.25  3.000
 MQ9  H351  C35  H353  107.78  3.000
 MQ9  H352  C35  H353  106.39  3.000
 MQ9  H351  C35  C34   113.46  3.000
 MQ9  H352  C35  C34   111.21  3.000
 MQ9  H353  C35  C34   110.43  3.000
 MQ9  H361  C36  H362  106.59  3.000
 MQ9  H361  C36  C37   109.09  3.000
 MQ9  H362  C36  C37   108.51  3.000
 MQ9  H361  C36  C34   110.22  3.000
 MQ9  H362  C36  C34   109.79  3.000
 MQ9  C37   C36  C34   112.46  3.000
 MQ9  H371  C37  H372  106.09  3.000
 MQ9  H371  C37  C38   110.81  3.000
 MQ9  H372  C37  C38   109.02  3.000
 MQ9  H371  C37  C36   108.35  3.000
 MQ9  H372  C37  C36   109.56  3.000
 MQ9  C38   C37  C36   112.79  3.000
 MQ9  H38   C38  C39   118.47  3.000
 MQ9  H38   C38  C37   116.28  3.000
 MQ9  C39   C38  C37   125.24  3.000
 MQ9  C41   C39  C40   116.03  3.000
 MQ9  C41   C39  C38   122.10  3.000
 MQ9  C40   C39  C38   121.86  3.000
 MQ9  H401  C40  H402  106.36  3.000
 MQ9  H401  C40  H403  107.86  3.000
 MQ9  H402  C40  H403  108.02  3.000
 MQ9  H401  C40  C39   111.18  3.000
 MQ9  H402  C40  C39   111.07  3.000
 MQ9  H403  C40  C39   112.12  3.000
 MQ9  H411  C41  H412  105.99  3.000
 MQ9  H411  C41  C42   108.78  3.000
 MQ9  H412  C41  C42   108.16  3.000
 MQ9  H411  C41  C39   109.62  3.000
 MQ9  H412  C41  C39   110.75  3.000
 MQ9  C42   C41  C39   113.27  3.000
 MQ9  H421  C42  H422  106.58  3.000
 MQ9  H421  C42  C43   111.39  3.000
 MQ9  H422  C42  C43   110.31  3.000
 MQ9  H421  C42  C41   108.68  3.000
 MQ9  H422  C42  C41   109.53  3.000
 MQ9  C43   C42  C41   110.26  3.000
 MQ9  H43   C43  C44   117.99  3.000
 MQ9  H43   C43  C42   115.98  3.000
 MQ9  C44   C43  C42   125.78  3.000
 MQ9  C46   C44  C45   116.14  3.000
 MQ9  C46   C44  C43   120.72  3.000
 MQ9  C45   C44  C43   123.03  3.000
 MQ9  H451  C45  H452  106.83  3.000
 MQ9  H451  C45  H453  107.59  3.000
 MQ9  H452  C45  H453  106.83  3.000
 MQ9  H451  C45  C44   112.39  3.000
 MQ9  H452  C45  C44   111.61  3.000
 MQ9  H453  C45  C44   111.29  3.000
 MQ9  H461  C46  H462  106.92  3.000
 MQ9  H461  C46  C47   108.78  3.000
 MQ9  H462  C46  C47   108.95  3.000
 MQ9  H461  C46  C44   110.36  3.000
 MQ9  H462  C46  C44   110.02  3.000
 MQ9  C47   C46  C44   111.68  3.000
 MQ9  H471  C47  H472  106.13  3.000
 MQ9  H471  C47  C48   111.85  3.000
 MQ9  H472  C47  C48   109.00  3.000
 MQ9  H471  C47  C46   108.62  3.000
 MQ9  H472  C47  C46   108.94  3.000
 MQ9  C48   C47  C46   112.09  3.000
 MQ9  H48   C48  C49   117.31  3.000
 MQ9  H48   C48  C47   114.71  3.000
 MQ9  C49   C48  C47   127.96  3.000
 MQ9  C51   C49  C50   114.35  3.000
 MQ9  C51   C49  C48   124.87  3.000
 MQ9  C50   C49  C48   120.78  3.000
 MQ9  H501  C50  H502  108.00  3.000
 MQ9  H501  C50  H503  106.41  3.000
 MQ9  H502  C50  H503  107.97  3.000
 MQ9  H501  C50  C49   111.04  3.000
 MQ9  H502  C50  C49   112.12  3.000
 MQ9  H503  C50  C49   111.05  3.000
 MQ9  H511  C51  H512  106.41  3.000
 MQ9  H511  C51  H513  107.72  3.000
 MQ9  H512  C51  H513  107.75  3.000
 MQ9  H511  C51  C49   110.41  3.000
 MQ9  H512  C51  C49   110.56  3.000
 MQ9  H513  C51  C49   113.68  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
 MQ9  CONST_01  C3C   C3D  C2   C3      0.00   0.0  0
 MQ9  CONST_02  C3C   C3B  C3A  C3      0.00   0.0  0
 MQ9  CONST_03  C3B   C3A  C3   C2      0.00   0.0  0
 MQ9  CONST_04  C3B   C3C  C3D  C2      0.00   0.0  0
 MQ9  CONST_05  C3D   C2   C3   C3A     0.00   0.0  0
 MQ9  CONST_06  C3D   C3C  C3B  C3A     0.00   0.0  0
 MQ9  CONST_07  H3A   C3A  C3   C4      0.00   0.0  0
 MQ9  CONST_08  H3D   C3D  C2   C3    180.00   0.0  0
 MQ9  CONST_09  H3B   C3B  C3A  C3    180.00   0.0  0
 MQ9  CONST_10  H3C   C3C  C3D  C2    180.00   0.0  0
 MQ9  Var_01    C8    C7   C6   C5     90.97  30.0  3
 MQ9  Var_02    H5M3  C5M  C5   C4      2.57  30.0  3
 MQ9  Var_03    C9    C8   C7   C6    115.31  30.0  3
 MQ9  Var_04    C10   C9   C8   C7      1.33   0.0  2
 MQ9  Var_05    C15   C14  C13  C12     1.97   0.0  2
 MQ9  Var_06    C20   C19  C18  C17     1.37   0.0  2
 MQ9  Var_07    C25   C24  C23  C22     1.98   0.0  2
 MQ9  Var_08    C30   C29  C28  C27     1.24   0.0  2
 MQ9  Var_09    C35   C34  C33  C32     1.85   0.0  2
 MQ9  Var_10    C40   C39  C38  C37   179.49   0.0  2
 MQ9  Var_11    C45   C44  C43  C42     4.13   0.0  2
 MQ9  Var_12    C50   C49  C48  C47  -178.93   0.0  2
 MQ9  Var_13    C12   C11  C9   C8    104.57  30.0  3
 MQ9  Var_14    C13   C12  C11  C9    174.58  30.0  3
 MQ9  Var_15    C14   C13  C12  C11   109.61  30.0  3
 MQ9  Var_16    C17   C16  C14  C13   116.18  30.0  3
 MQ9  Var_17    C18   C17  C16  C14  -178.72  30.0  3
 MQ9  Var_18    C19   C18  C17  C16   109.78  30.0  3
 MQ9  Var_19    C22   C21  C19  C18   114.03  30.0  3
 MQ9  Var_20    C23   C22  C21  C19   178.62  30.0  3
 MQ9  Var_21    C24   C23  C22  C21   105.29  30.0  3
 MQ9  Var_22    C27   C26  C24  C23   111.13  30.0  3
 MQ9  Var_23    C28   C27  C26  C24   176.53  30.0  3
 MQ9  Var_24    C29   C28  C27  C26   108.81  30.0  3
 MQ9  Var_25    C32   C31  C29  C28   114.59  30.0  3
 MQ9  Var_26    C33   C32  C31  C29   178.86  30.0  3
 MQ9  Var_27    C34   C33  C32  C31   111.09  30.0  3
 MQ9  Var_28    C37   C36  C34  C33   104.16  30.0  3
 MQ9  Var_29    C38   C37  C36  C34  -175.95  30.0  3
 MQ9  Var_30    C39   C38  C37  C36    90.32  30.0  3
 MQ9  Var_31    C42   C41  C39  C38    90.49  30.0  3
 MQ9  Var_32    C43   C42  C41  C39  -177.73  30.0  3
 MQ9  Var_33    C44   C43  C42  C41    92.06  30.0  3
 MQ9  Var_34    C47   C46  C44  C43   111.71  30.0  3
 MQ9  Var_35    C48   C47  C46  C44  -179.34  30.0  3
 MQ9  Var_36    C49   C48  C47  C46   113.00  30.0  3
 MQ9  Var_37    H103  C10  C9   C8   -125.88  30.0  3
 MQ9  Var_38    H153  C15  C14  C13     9.88  30.0  3
 MQ9  Var_39    H203  C20  C19  C18    17.12  30.0  3
 MQ9  Var_40    H253  C25  C24  C23     9.28  30.0  3
 MQ9  Var_41    H303  C30  C29  C28   131.64  30.0  3
 MQ9  Var_42    H353  C35  C34  C33   125.29  30.0  3
 MQ9  Var_43    H403  C40  C39  C38    -2.52  30.0  3
 MQ9  Var_44    H453  C45  C44  C43   158.96  30.0  3
 MQ9  Var_45    H503  C50  C49  C48  -120.29  30.0  3
 MQ9  Var_46    H513  C51  C49  C48     2.27  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
 MQ9  plan-1   C5   0.020
 MQ9  plan-1   C5M  0.020
 MQ9  plan-1   C4   0.020
 MQ9  plan-1   O4   0.020
 MQ9  plan-1   C3   0.020
 MQ9  plan-1   C2   0.020
 MQ9  plan-1   C1   0.020
 MQ9  plan-1   O1   0.020
 MQ9  plan-1   C6   0.020
 MQ9  plan-1   C3A  0.020
 MQ9  plan-1   C3B  0.020
 MQ9  plan-1   C3C  0.020
 MQ9  plan-1   C3D  0.020
 MQ9  plan-1   C7   0.020
 MQ9  plan-1   H3A  0.020
 MQ9  plan-1   H3B  0.020
 MQ9  plan-1   H3C  0.020
 MQ9  plan-1   H3D  0.020
 MQ9  plan-2   C27  0.020
 MQ9  plan-2   C28  0.020
 MQ9  plan-2   C29  0.020
 MQ9  plan-2   C30  0.020
 MQ9  plan-2   C31  0.020
 MQ9  plan-2   H28  0.020
 MQ9  plan-3   C32  0.020
 MQ9  plan-3   C33  0.020
 MQ9  plan-3   C34  0.020
 MQ9  plan-3   C35  0.020
 MQ9  plan-3   C36  0.020
 MQ9  plan-3   H33  0.020
 MQ9  plan-4   C37  0.020
 MQ9  plan-4   C38  0.020
 MQ9  plan-4   C39  0.020
 MQ9  plan-4   C40  0.020
 MQ9  plan-4   C41  0.020
 MQ9  plan-4   H38  0.020
 MQ9  plan-5   C42  0.020
 MQ9  plan-5   C43  0.020
 MQ9  plan-5   C44  0.020
 MQ9  plan-5   C45  0.020
 MQ9  plan-5   C46  0.020
 MQ9  plan-5   H43  0.020
 MQ9  plan-6   C47  0.020
 MQ9  plan-6   C48  0.020
 MQ9  plan-6   C49  0.020
 MQ9  plan-6   C50  0.020
 MQ9  plan-6   C51  0.020
 MQ9  plan-6   H48  0.020
 MQ9  plan-7   C7   0.020
 MQ9  plan-7   C8   0.020
 MQ9  plan-7   C9   0.020
 MQ9  plan-7   C10  0.020
 MQ9  plan-7   C11  0.020
 MQ9  plan-7   H8   0.020
 MQ9  plan-8   C12  0.020
 MQ9  plan-8   C13  0.020
 MQ9  plan-8   C14  0.020
 MQ9  plan-8   C15  0.020
 MQ9  plan-8   C16  0.020
 MQ9  plan-8   H13  0.020
 MQ9  plan-9   C17  0.020
 MQ9  plan-9   C18  0.020
 MQ9  plan-9   C19  0.020
 MQ9  plan-9   C20  0.020
 MQ9  plan-9   C21  0.020
 MQ9  plan-9   H18  0.020
 MQ9  plan-10  C22  0.020
 MQ9  plan-10  C23  0.020
 MQ9  plan-10  C24  0.020
 MQ9  plan-10  C25  0.020
 MQ9  plan-10  C26  0.020
 MQ9  plan-10  H23  0.020

