# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug 17 21:27:06 2022
#   Inital geometry file: a 299 line input string
#   Ligand name: 2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]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=CC(=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
 DK8  DK8  "2-[(2~{E},6~{E},10~{Z},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]naphthalene-1,4-dione"
  ligand  122  52  .  2022-09-15  2022-09-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DK8
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
 DK8  C1   C  CR6   0   0.376  103.8670  81.9669   92.1180
 DK8  C10  C  CR66  0  -0.040  105.1703  81.8181   92.8091
 DK8  C11  C  CH2   0  -0.587  103.6495  85.8125   91.7901
 DK8  C12  C  C1    0  -0.293  103.4652  86.5336   93.1013
 DK8  C13  C  C     0   0.138  102.4027  86.4452   93.9047
 DK8  C14  C  CH3   0  -0.730  101.1898  85.6159   93.6087
 DK8  C15  C  CH2   0  -0.508  102.3857  87.1855   95.2144
 DK8  C16  C  CH2   0  -0.486  101.4350  88.3920   95.2331
 DK8  C17  C  C1    0  -0.261  101.5475  89.1473   96.5212
 DK8  C18  C  C     0   0.083  100.6443  89.2457   97.4998
 DK8  C19  C  CH3   0  -0.728   99.2890  88.5995   97.4650
 DK8  C2   C  CR16  0  -0.436  103.4191  83.3294   91.7961
 DK8  C20  C  CH2   0  -0.462  100.8983  89.9956   98.7843
 DK8  C21  C  CH2   0  -0.545  102.1494  90.8674   98.8786
 DK8  C22  C  C1    0  -0.245  102.0704  92.1177   98.0570
 DK8  C23  C  C     0   0.113  102.2972  93.3754   98.4484
 DK8  C24  C  CH3   0  -0.716  102.2121  94.5073   97.4651
 DK8  C25  C  CH2   0  -0.510  102.6964  93.7768   99.8413
 DK8  C26  C  CH2   0  -0.492  104.1560  94.2634   99.9242
 DK8  C27  C  C1    0  -0.254  105.0868  93.2470   99.3443
 DK8  C28  C  C     0   0.116  105.9772  93.4039   98.3616
 DK8  C29  C  CH3   0  -0.739  106.2837  94.7127   97.6934
 DK8  C3   C  CR6   0   0.074  104.1510  84.4230   92.0440
 DK8  C30  C  CH2   0  -0.490  106.7302  92.2139   97.8290
 DK8  C31  C  CH2   0  -0.479  106.4886  91.9823   96.3296
 DK8  C32  C  C1    0  -0.251  107.0106  90.6456   95.8907
 DK8  C33  C  C     0   0.083  106.4686  89.8215   94.9915
 DK8  C34  C  CH3   0  -0.739  105.2341  90.1478   94.2004
 DK8  C35  C  CH2   0  -0.464  107.0464  88.4675   94.6592
 DK8  C36  C  CH2   0  -0.521  108.0038  87.8431   95.6785
 DK8  C37  C  C1    0  -0.260  107.3585  87.6557   97.0222
 DK8  C38  C  C     0   0.110  106.4738  86.7120   97.3532
 DK8  C39  C  CH3   0  -0.747  106.0416  85.6063   96.4352
 DK8  C4   C  CR6   0   0.363  105.5205  84.2860   92.6116
 DK8  C40  C  CH2   0  -0.479  105.7654  86.7825   98.6792
 DK8  C41  C  CH2   0  -0.497  104.3667  87.4005   98.5246
 DK8  C42  C  C1    0  -0.247  103.6804  87.6226   99.8340
 DK8  C43  C  C     0   0.076  102.5573  87.0549  100.2804
 DK8  C44  C  CH2   0  -0.452  101.9429  87.4091  101.6099
 DK8  C45  C  CH3   0  -0.732  101.7632  86.0352   99.5165
 DK8  C46  C  CH2   0  -0.517  102.6282  88.5065  102.4223
 DK8  C47  C  C1    0  -0.254  101.9162  88.7510  103.7175
 DK8  C48  C  C     0   0.089  101.0505  89.7297  103.9926
 DK8  C49  C  CH3   0  -0.703  100.3967  89.8293  105.3404
 DK8  C5   C  CR66  0  -0.009  105.9625  82.9425   93.0554
 DK8  C50  C  CH3   0  -0.730  100.6389  90.7986  103.0235
 DK8  C6   C  CR16  0  -0.268  107.1786  82.8003   93.7139
 DK8  C7   C  CR16  0  -0.232  107.5993  81.5465   94.1293
 DK8  C8   C  CR16  0  -0.233  106.8145  80.4280   93.8777
 DK8  C9   C  CR16  0  -0.264  105.6034  80.5624   93.2164
 DK8  O1   O  O     0  -0.378  103.1772  81.0059   91.8416
 DK8  O4   O  O     0  -0.359  106.2503  85.2512   92.6945
 DK8  H1   H  HCH2  0   0.275  104.3629  86.3581   91.1698
 DK8  H2   H  HCH2  0   0.274  102.7176  85.7571   91.2263
 DK8  H3   H  H     0   0.250  104.3027  87.1412   93.4267
 DK8  H4   H  HCH3  0   0.243  101.1566  84.7488   94.2737
 DK8  H5   H  HCH3  0   0.244  100.2721  86.1789   93.7880
 DK8  H6   H  HCH3  0   0.242  101.1548  85.2463   92.5859
 DK8  H7   H  HCH2  0   0.237  102.0945  86.4989   96.0177
 DK8  H8   H  HCH2  0   0.241  103.3959  87.5283   95.4554
 DK8  H9   H  HCH2  0   0.232  101.7067  89.0559   94.4058
 DK8  H10  H  HCH2  0   0.238  100.4117  88.0677   95.0418
 DK8  H11  H  H     0   0.223  102.5065  89.6414   96.6549
 DK8  H12  H  HCH3  0   0.235   99.1368  87.9899   98.3597
 DK8  H13  H  HCH3  0   0.237   98.5009  89.3568   97.4722
 DK8  H14  H  HCH3  0   0.239   99.1269  87.9595   96.6005
 DK8  H15  H  HCR6  0   0.282  102.4353  83.4136   91.3479
 DK8  H16  H  HCH2  0   0.225  100.0203  90.6139   99.0049
 DK8  H17  H  HCH2  0   0.257  100.9352  89.2558   99.5920
 DK8  H18  H  HCH2  0   0.239  103.0268  90.2813   98.5830
 DK8  H19  H  HCH2  0   0.252  102.3108  91.1028   99.9315
 DK8  H20  H  H     0   0.220  101.8043  91.9659   97.0133
 DK8  H21  H  HCH3  0   0.227  101.5229  95.2821   97.8111
 DK8  H22  H  HCH3  0   0.236  103.1827  94.9933   97.3353
 DK8  H23  H  HCH3  0   0.234  101.8792  94.1694   96.4840
 DK8  H24  H  HCH2  0   0.236  102.0422  94.5828  100.1894
 DK8  H25  H  HCH2  0   0.234  102.5644  92.9515  100.5420
 DK8  H26  H  HCH2  0   0.231  104.2553  95.2298   99.4288
 DK8  H27  H  HCH2  0   0.239  104.3914  94.4368  100.9793
 DK8  H28  H  H     0   0.215  104.9666  92.2444   99.7517
 DK8  H29  H  HCH3  0   0.238  105.9407  94.7218   96.6560
 DK8  H30  H  HCH3  0   0.241  105.8317  95.5662   98.1941
 DK8  H31  H  HCH3  0   0.235  107.3634  94.8798   97.6627
 DK8  H32  H  HCH2  0   0.231  106.4338  91.3174   98.3809
 DK8  H33  H  HCH2  0   0.224  107.8068  92.3408   97.9924
 DK8  H34  H  HCH2  0   0.234  106.9733  92.7827   95.7603
 DK8  H35  H  HCH2  0   0.231  105.4187  92.0689   96.1252
 DK8  H36  H  H     0   0.220  107.9241  90.3348   96.3912
 DK8  H37  H  HCH3  0   0.240  104.8942  91.1736   94.3236
 DK8  H38  H  HCH3  0   0.235  105.4110  89.9843   93.1342
 DK8  H39  H  HCH3  0   0.243  104.4093  89.4852   94.4777
 DK8  H40  H  HCH2  0   0.238  106.2106  87.7735   94.5210
 DK8  H41  H  HCH2  0   0.237  107.5349  88.5208   93.6788
 DK8  H42  H  HCH2  0   0.244  108.3418  86.8869   95.2707
 DK8  H43  H  HCH2  0   0.234  108.9027  88.4554   95.7798
 DK8  H44  H  H     0   0.218  107.5822  88.4074   97.7736
 DK8  H45  H  HCH3  0   0.236  106.0718  84.6437   96.9511
 DK8  H46  H  HCH3  0   0.243  105.0101  85.7453   96.0994
 DK8  H47  H  HCH3  0   0.242  106.6630  85.5281   95.5453
 DK8  H48  H  HCH2  0   0.230  106.3443  87.3883   99.3816
 DK8  H49  H  HCH2  0   0.224  105.6677  85.7867   99.1231
 DK8  H50  H  HCH2  0   0.240  103.7648  86.7867   97.8541
 DK8  H51  H  HCH2  0   0.230  104.4790  88.3687   98.0230
 DK8  H52  H  H     0   0.227  104.1752  88.3495  100.4720
 DK8  H53  H  HCH2  0   0.226  100.9022  87.7083  101.4334
 DK8  H54  H  HCH2  0   0.234  101.8719  86.4980  102.2165
 DK8  H55  H  HCH3  0   0.235  101.6220  85.1318  100.1150
 DK8  H56  H  HCH3  0   0.238  100.7632  86.4169   99.2925
 DK8  H57  H  HCH3  0   0.241  102.2216  85.7404   98.5751
 DK8  H58  H  HCH2  0   0.231  103.6609  88.2141  102.6337
 DK8  H59  H  HCH2  0   0.237  102.6862  89.4200  101.8270
 DK8  H60  H  H     0   0.220  102.1142  88.0220  104.5000
 DK8  H61  H  HCH3  0   0.235  100.7203  89.0363  106.0140
 DK8  H62  H  HCH3  0   0.229  100.6222  90.7888  105.8131
 DK8  H63  H  HCH3  0   0.229   99.3084  89.7767  105.2526
 DK8  H64  H  HCH3  0   0.234   99.5585  90.7676  102.8604
 DK8  H65  H  HCH3  0   0.233  100.8601  91.7909  103.4256
 DK8  H66  H  HCH3  0   0.247  101.1200  90.7179  102.0504
 DK8  H67  H  HCR6  0   0.272  107.7929  83.6692   93.9079
 DK8  H68  H  HCR6  0   0.274  108.5422  81.4409   94.6490
 DK8  H69  H  HCR6  0   0.275  107.1467  79.4498   94.1990
 DK8  H70  H  HCR6  0   0.271  104.9926  79.6912   93.0213

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
 DK8  O1   C1   double    1.215  0.020  1.215
 DK8  C2   C1   single    1.470  0.020  1.470
 DK8  C2   C3   double    1.339  0.020  1.339
 DK8  C14  C13  single    1.499  0.020  1.499
 DK8  C1   C10  single    1.483  0.020  1.483
 DK8  C11  C3   single    1.499  0.020  1.499
 DK8  C11  C12  single    1.508  0.020  1.508
 DK8  C3   C4   single    1.489  0.020  1.489
 DK8  C10  C9   aromatic  1.389  0.020  1.389
 DK8  C10  C5   aromatic  1.397  0.020  1.397
 DK8  C9   C8   aromatic  1.386  0.020  1.386
 DK8  C13  C12  double    1.335  0.020  1.335
 DK8  C13  C15  single    1.505  0.020  1.505
 DK8  C19  C18  single    1.502  0.020  1.502
 DK8  C4   C5   single    1.482  0.020  1.482
 DK8  C4   O4   double    1.213  0.020  1.213
 DK8  C5   C6   aromatic  1.390  0.020  1.390
 DK8  C8   C7   aromatic  1.389  0.020  1.389
 DK8  C16  C15  single    1.536  0.020  1.536
 DK8  C16  C17  single    1.497  0.020  1.497
 DK8  C6   C7   aromatic  1.386  0.020  1.386
 DK8  C18  C17  double    1.335  0.020  1.335
 DK8  C18  C20  single    1.509  0.020  1.509
 DK8  C22  C21  single    1.498  0.020  1.498
 DK8  C22  C23  double    1.337  0.020  1.337
 DK8  C21  C20  single    1.528  0.020  1.528
 DK8  C24  C23  single    1.502  0.020  1.502
 DK8  C23  C25  single    1.504  0.020  1.504
 DK8  C25  C26  single    1.541  0.020  1.541
 DK8  C34  C33  single    1.502  0.020  1.502
 DK8  C26  C27  single    1.495  0.020  1.495
 DK8  C27  C28  double    1.335  0.020  1.335
 DK8  C33  C35  single    1.509  0.020  1.509
 DK8  C33  C32  double    1.335  0.020  1.335
 DK8  C35  C36  single    1.531  0.020  1.531
 DK8  C31  C32  single    1.501  0.020  1.501
 DK8  C31  C30  single    1.536  0.020  1.536
 DK8  C28  C29  single    1.501  0.020  1.501
 DK8  C28  C30  single    1.506  0.020  1.506
 DK8  C36  C37  single    1.502  0.020  1.502
 DK8  C39  C38  single    1.501  0.020  1.501
 DK8  C45  C43  single    1.501  0.020  1.501
 DK8  C37  C38  double    1.335  0.020  1.335
 DK8  C41  C42  single    1.495  0.020  1.495
 DK8  C41  C40  single    1.537  0.020  1.537
 DK8  C38  C40  single    1.505  0.020  1.505
 DK8  C43  C42  double    1.335  0.020  1.335
 DK8  C43  C44  single    1.507  0.020  1.507
 DK8  C50  C48  single    1.500  0.020  1.500
 DK8  C44  C46  single    1.528  0.020  1.528
 DK8  C46  C47  single    1.498  0.020  1.498
 DK8  C48  C47  double    1.335  0.020  1.335
 DK8  C48  C49  single    1.501  0.020  1.501
 DK8  C11  H1   single    0.970  0.020  1.090
 DK8  C11  H2   single    0.970  0.020  1.090
 DK8  C12  H3   single    0.930  0.020  1.080
 DK8  C14  H4   single    0.970  0.020  1.090
 DK8  C14  H5   single    0.970  0.020  1.090
 DK8  C14  H6   single    0.970  0.020  1.090
 DK8  C15  H7   single    0.970  0.020  1.090
 DK8  C15  H8   single    0.970  0.020  1.090
 DK8  C16  H9   single    0.970  0.020  1.090
 DK8  C16  H10  single    0.970  0.020  1.090
 DK8  C17  H11  single    0.930  0.020  1.080
 DK8  C19  H12  single    0.970  0.020  1.090
 DK8  C19  H13  single    0.970  0.020  1.090
 DK8  C19  H14  single    0.970  0.020  1.090
 DK8  C2   H15  single    0.930  0.020  1.080
 DK8  C20  H16  single    0.970  0.020  1.090
 DK8  C20  H17  single    0.970  0.020  1.090
 DK8  C21  H18  single    0.970  0.020  1.090
 DK8  C21  H19  single    0.970  0.020  1.090
 DK8  C22  H20  single    0.930  0.020  1.080
 DK8  C24  H21  single    0.970  0.020  1.090
 DK8  C24  H22  single    0.970  0.020  1.090
 DK8  C24  H23  single    0.970  0.020  1.090
 DK8  C25  H24  single    0.970  0.020  1.090
 DK8  C25  H25  single    0.970  0.020  1.090
 DK8  C26  H26  single    0.970  0.020  1.090
 DK8  C26  H27  single    0.970  0.020  1.090
 DK8  C27  H28  single    0.930  0.020  1.080
 DK8  C29  H29  single    0.970  0.020  1.090
 DK8  C29  H30  single    0.970  0.020  1.090
 DK8  C29  H31  single    0.970  0.020  1.090
 DK8  C30  H32  single    0.970  0.020  1.090
 DK8  C30  H33  single    0.970  0.020  1.090
 DK8  C31  H34  single    0.970  0.020  1.090
 DK8  C31  H35  single    0.970  0.020  1.090
 DK8  C32  H36  single    0.930  0.020  1.080
 DK8  C34  H37  single    0.970  0.020  1.090
 DK8  C34  H38  single    0.970  0.020  1.090
 DK8  C34  H39  single    0.970  0.020  1.090
 DK8  C35  H40  single    0.970  0.020  1.090
 DK8  C35  H41  single    0.970  0.020  1.090
 DK8  C36  H42  single    0.970  0.020  1.090
 DK8  C36  H43  single    0.970  0.020  1.090
 DK8  C37  H44  single    0.930  0.020  1.080
 DK8  C39  H45  single    0.970  0.020  1.090
 DK8  C39  H46  single    0.970  0.020  1.090
 DK8  C39  H47  single    0.970  0.020  1.090
 DK8  C40  H48  single    0.970  0.020  1.090
 DK8  C40  H49  single    0.970  0.020  1.090
 DK8  C41  H50  single    0.970  0.020  1.090
 DK8  C41  H51  single    0.970  0.020  1.090
 DK8  C42  H52  single    0.930  0.020  1.080
 DK8  C44  H53  single    0.970  0.020  1.090
 DK8  C44  H54  single    0.970  0.020  1.090
 DK8  C45  H55  single    0.970  0.020  1.090
 DK8  C45  H56  single    0.970  0.020  1.090
 DK8  C45  H57  single    0.970  0.020  1.090
 DK8  C46  H58  single    0.970  0.020  1.090
 DK8  C46  H59  single    0.970  0.020  1.090
 DK8  C47  H60  single    0.930  0.020  1.080
 DK8  C49  H61  single    0.970  0.020  1.090
 DK8  C49  H62  single    0.970  0.020  1.090
 DK8  C49  H63  single    0.970  0.020  1.090
 DK8  C50  H64  single    0.970  0.020  1.090
 DK8  C50  H65  single    0.970  0.020  1.090
 DK8  C50  H66  single    0.970  0.020  1.090
 DK8  C6   H67  single    0.930  0.020  1.080
 DK8  C7   H68  single    0.930  0.020  1.080
 DK8  C8   H69  single    0.930  0.020  1.080
 DK8  C9   H70  single    0.930  0.020  1.080

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
 DK8  O1   C1   C2   120.69  3.000
 DK8  C2   C1   C10  117.58  3.000
 DK8  O1   C1   C10  121.72  3.000
 DK8  C9   C10  C5   119.92  3.000
 DK8  C5   C10  C1   119.98  3.000
 DK8  C9   C10  C1   120.10  3.000
 DK8  H2   C11  H1   106.86  3.000
 DK8  H2   C11  C3   109.05  3.000
 DK8  H1   C11  C3   109.93  3.000
 DK8  H2   C11  C12  111.68  3.000
 DK8  H1   C11  C12  109.58  3.000
 DK8  C3   C11  C12  109.69  3.000
 DK8  H3   C12  C13  118.11  3.000
 DK8  H3   C12  C11  115.75  3.000
 DK8  C13  C12  C11  126.08  3.000
 DK8  C15  C13  C14  115.79  3.000
 DK8  C15  C13  C12  120.02  3.000
 DK8  C14  C13  C12  124.19  3.000
 DK8  H6   C14  H5   107.61  3.000
 DK8  H6   C14  H4   107.54  3.000
 DK8  H5   C14  H4   106.48  3.000
 DK8  H6   C14  C13  113.55  3.000
 DK8  H5   C14  C13  111.26  3.000
 DK8  H4   C14  C13  110.08  3.000
 DK8  H8   C15  H7   106.28  3.000
 DK8  H8   C15  C16  108.83  3.000
 DK8  H7   C15  C16  108.58  3.000
 DK8  H8   C15  C13  109.61  3.000
 DK8  H7   C15  C13  109.43  3.000
 DK8  C16  C15  C13  113.83  3.000
 DK8  H10  C16  H9   106.29  3.000
 DK8  H10  C16  C17  111.80  3.000
 DK8  H9   C16  C17  108.99  3.000
 DK8  H10  C16  C15  110.19  3.000
 DK8  H9   C16  C15  108.27  3.000
 DK8  C17  C16  C15  111.11  3.000
 DK8  H11  C17  C18  118.23  3.000
 DK8  H11  C17  C16  113.66  3.000
 DK8  C18  C17  C16  128.08  3.000
 DK8  C20  C18  C19  112.67  3.000
 DK8  C20  C18  C17  123.14  3.000
 DK8  C19  C18  C17  124.18  3.000
 DK8  H14  C19  H13  107.79  3.000
 DK8  H14  C19  H12  107.55  3.000
 DK8  H13  C19  H12  106.30  3.000
 DK8  H14  C19  C18  113.95  3.000
 DK8  H13  C19  C18  110.63  3.000
 DK8  H12  C19  C18  110.28  3.000
 DK8  H15  C2   C3   120.59  3.000
 DK8  H15  C2   C1   116.04  3.000
 DK8  C3   C2   C1   123.36  3.000
 DK8  H17  C20  H16  105.03  3.000
 DK8  H17  C20  C21  108.19  3.000
 DK8  H16  C20  C21  108.76  3.000
 DK8  H17  C20  C18  107.31  3.000
 DK8  H16  C20  C18  108.47  3.000
 DK8  C21  C20  C18  118.29  3.000
 DK8  H19  C21  H18  104.91  3.000
 DK8  H19  C21  C22  110.92  3.000
 DK8  H18  C21  C22  109.92  3.000
 DK8  H19  C21  C20  107.69  3.000
 DK8  H18  C21  C20  109.50  3.000
 DK8  C22  C21  C20  113.52  3.000
 DK8  H20  C22  C23  116.98  3.000
 DK8  H20  C22  C21  115.01  3.000
 DK8  C23  C22  C21  128.00  3.000
 DK8  C25  C23  C24  114.86  3.000
 DK8  C25  C23  C22  124.58  3.000
 DK8  C24  C23  C22  120.52  3.000
 DK8  H23  C24  H22  107.58  3.000
 DK8  H23  C24  H21  108.19  3.000
 DK8  H22  C24  H21  106.39  3.000
 DK8  H23  C24  C23  111.91  3.000
 DK8  H22  C24  C23  111.25  3.000
 DK8  H21  C24  C23  111.27  3.000
 DK8  H25  C25  H24  106.29  3.000
 DK8  H25  C25  C26  108.61  3.000
 DK8  H24  C25  C26  108.45  3.000
 DK8  H25  C25  C23  111.16  3.000
 DK8  H24  C25  C23  109.42  3.000
 DK8  C26  C25  C23  112.68  3.000
 DK8  H27  C26  H26  106.14  3.000
 DK8  H27  C26  C27  110.34  3.000
 DK8  H26  C26  C27  111.68  3.000
 DK8  H27  C26  C25  107.79  3.000
 DK8  H26  C26  C25  109.98  3.000
 DK8  C27  C26  C25  110.74  3.000
 DK8  H28  C27  C28  117.20  3.000
 DK8  H28  C27  C26  114.34  3.000
 DK8  C28  C27  C26  128.36  3.000
 DK8  C30  C28  C29  115.44  3.000
 DK8  C30  C28  C27  120.06  3.000
 DK8  C29  C28  C27  124.48  3.000
 DK8  H31  C29  H30  107.66  3.000
 DK8  H31  C29  H29  106.39  3.000
 DK8  H30  C29  H29  107.46  3.000
 DK8  H31  C29  C28  110.34  3.000
 DK8  H30  C29  C28  113.23  3.000
 DK8  H29  C29  C28  111.46  3.000
 DK8  C4   C3   C2   119.88  3.000
 DK8  C4   C3   C11  117.24  3.000
 DK8  C2   C3   C11  122.88  3.000
 DK8  H33  C30  H32  106.60  3.000
 DK8  H33  C30  C31  108.50  3.000
 DK8  H32  C30  C31  109.05  3.000
 DK8  H33  C30  C28  110.30  3.000
 DK8  H32  C30  C28  109.51  3.000
 DK8  C31  C30  C28  112.69  3.000
 DK8  H35  C31  H34  106.15  3.000
 DK8  H35  C31  C32  110.88  3.000
 DK8  H34  C31  C32  110.18  3.000
 DK8  H35  C31  C30  108.94  3.000
 DK8  H34  C31  C30  109.12  3.000
 DK8  C32  C31  C30  111.41  3.000
 DK8  H36  C32  C33  118.36  3.000
 DK8  H36  C32  C31  114.35  3.000
 DK8  C33  C32  C31  127.28  3.000
 DK8  C35  C33  C34  113.18  3.000
 DK8  C35  C33  C32  123.15  3.000
 DK8  C34  C33  C32  123.67  3.000
 DK8  H39  C34  H38  106.19  3.000
 DK8  H39  C34  H37  107.88  3.000
 DK8  H38  C34  H37  107.59  3.000
 DK8  H39  C34  C33  110.77  3.000
 DK8  H38  C34  C33  110.37  3.000
 DK8  H37  C34  C33  113.71  3.000
 DK8  H41  C35  H40  104.95  3.000
 DK8  H41  C35  C36  109.65  3.000
 DK8  H40  C35  C36  107.62  3.000
 DK8  H41  C35  C33  108.89  3.000
 DK8  H40  C35  C33  107.71  3.000
 DK8  C36  C35  C33  117.30  3.000
 DK8  H43  C36  H42  105.69  3.000
 DK8  H43  C36  C37  109.90  3.000
 DK8  H42  C36  C37  110.94  3.000
 DK8  H43  C36  C35  110.35  3.000
 DK8  H42  C36  C35  107.56  3.000
 DK8  C37  C36  C35  112.19  3.000
 DK8  H44  C37  C38  117.00  3.000
 DK8  H44  C37  C36  116.36  3.000
 DK8  C38  C37  C36  126.48  3.000
 DK8  C40  C38  C39  115.97  3.000
 DK8  C40  C38  C37  119.81  3.000
 DK8  C39  C38  C37  124.05  3.000
 DK8  H47  C39  H46  107.26  3.000
 DK8  H47  C39  H45  107.88  3.000
 DK8  H46  C39  H45  106.44  3.000
 DK8  H47  C39  C38  112.88  3.000
 DK8  H46  C39  C38  111.46  3.000
 DK8  H45  C39  C38  110.63  3.000
 DK8  O4   C4   C5   121.43  3.000
 DK8  O4   C4   C3   120.42  3.000
 DK8  C5   C4   C3   118.16  3.000
 DK8  H49  C40  H48  106.90  3.000
 DK8  H49  C40  C41  108.99  3.000
 DK8  H48  C40  C41  108.89  3.000
 DK8  H49  C40  C38  110.90  3.000
 DK8  H48  C40  C38  110.04  3.000
 DK8  C41  C40  C38  111.01  3.000
 DK8  H51  C41  H50  105.81  3.000
 DK8  H51  C41  C42  108.45  3.000
 DK8  H50  C41  C42  111.65  3.000
 DK8  H51  C41  C40  107.94  3.000
 DK8  H50  C41  C40  109.75  3.000
 DK8  C42  C41  C40  112.92  3.000
 DK8  H52  C42  C43  118.11  3.000
 DK8  H52  C42  C41  113.88  3.000
 DK8  C43  C42  C41  128.01  3.000
 DK8  C45  C43  C44  113.13  3.000
 DK8  C44  C43  C42  122.55  3.000
 DK8  C45  C43  C42  124.30  3.000
 DK8  H54  C44  H53  104.72  3.000
 DK8  H54  C44  C46  109.37  3.000
 DK8  H53  C44  C46  108.37  3.000
 DK8  H54  C44  C43  108.61  3.000
 DK8  H53  C44  C43  107.99  3.000
 DK8  C46  C44  C43  117.07  3.000
 DK8  H57  C45  H56  107.61  3.000
 DK8  H57  C45  H55  107.72  3.000
 DK8  H56  C45  H55  106.42  3.000
 DK8  H57  C45  C43  113.67  3.000
 DK8  H56  C45  C43  110.54  3.000
 DK8  H55  C45  C43  110.56  3.000
 DK8  H59  C46  H58  106.19  3.000
 DK8  H59  C46  C47  111.11  3.000
 DK8  H58  C46  C47  108.98  3.000
 DK8  H59  C46  C44  109.57  3.000
 DK8  H58  C46  C44  109.52  3.000
 DK8  C47  C46  C44  111.33  3.000
 DK8  H60  C47  C48  117.45  3.000
 DK8  H60  C47  C46  115.22  3.000
 DK8  C48  C47  C46  127.29  3.000
 DK8  C50  C48  C49  114.40  3.000
 DK8  C49  C48  C47  121.06  3.000
 DK8  C50  C48  C47  124.54  3.000
 DK8  H63  C49  H62  106.40  3.000
 DK8  H63  C49  H61  108.07  3.000
 DK8  H62  C49  H61  108.07  3.000
 DK8  H63  C49  C48  111.00  3.000
 DK8  H62  C49  C48  110.90  3.000
 DK8  H61  C49  C48  112.17  3.000
 DK8  C6   C5   C4   119.70  3.000
 DK8  C6   C5   C10  119.80  3.000
 DK8  C4   C5   C10  120.50  3.000
 DK8  H66  C50  H65  107.86  3.000
 DK8  H66  C50  H64  107.54  3.000
 DK8  H65  C50  H64  106.30  3.000
 DK8  H66  C50  C48  113.79  3.000
 DK8  H65  C50  C48  110.71  3.000
 DK8  H64  C50  C48  110.32  3.000
 DK8  H67  C6   C7   120.03  3.000
 DK8  H67  C6   C5   119.97  3.000
 DK8  C7   C6   C5   120.00  3.000
 DK8  H68  C7   C8   120.05  3.000
 DK8  H68  C7   C6   119.79  3.000
 DK8  C8   C7   C6   120.16  3.000
 DK8  H69  C8   C9   119.84  3.000
 DK8  H69  C8   C7   120.04  3.000
 DK8  C9   C8   C7   120.12  3.000
 DK8  H70  C9   C8   120.08  3.000
 DK8  H70  C9   C10  119.93  3.000
 DK8  C8   C9   C10  119.99  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
 DK8  CONST_01  C7   C8   C9   C10     0.00   0.0  0
 DK8  CONST_02  C7   C6   C5   C10     0.00   0.0  0
 DK8  CONST_03  C8   C9   C10  C5      0.00   0.0  0
 DK8  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 DK8  CONST_05  C9   C10  C5   C6      0.00   0.0  0
 DK8  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 DK8  CONST_07  H70  C9   C10  C1      0.00   0.0  0
 DK8  CONST_08  H69  C8   C9   C10   180.00   0.0  0
 DK8  CONST_09  H67  C6   C5   C10   180.00   0.0  0
 DK8  CONST_10  H67  C6   C5   C4      0.00   0.0  0
 DK8  CONST_11  H70  C9   C10  C5    180.00   0.0  0
 DK8  CONST_12  H68  C7   C6   C5    180.00   0.0  0
 DK8  CONST_13  H69  C8   C7   C6    180.00   0.0  0
 DK8  CONST_14  H70  C9   C8   C7    180.00   0.0  0
 DK8  CONST_15  H67  C6   C7   C8    180.00   0.0  0
 DK8  CONST_16  H68  C7   C8   C9    180.00   0.0  0
 DK8  Var_01    C2   C3   C11  C12   112.44  30.0  3
 DK8  Var_02    C4   C3   C11  C12   -66.83  30.0  3
 DK8  Var_03    H1   C11  C3   C2   -127.00  30.0  1
 DK8  Var_04    H2   C11  C3   C2    -10.15  30.0  1
 DK8  Var_05    H1   C11  C3   C4     53.72  30.0  1
 DK8  Var_06    H2   C11  C3   C4    170.57  30.0  1
 DK8  Var_07    C3   C11  C12  C13   -82.79  30.0  3
 DK8  Var_08    H3   C12  C11  C3     94.31  30.0  3
 DK8  Var_09    C14  C13  C12  C11    -1.20   0.0  2
 DK8  Var_10    C15  C13  C12  C11   177.53   0.0  2
 DK8  Var_11    C19  C18  C17  C16    -0.92   0.0  2
 DK8  Var_12    C20  C18  C17  C16   177.37   0.0  2
 DK8  Var_13    C24  C23  C22  C21   178.01   0.0  2
 DK8  Var_14    C25  C23  C22  C21     0.35   0.0  2
 DK8  Var_15    C29  C28  C27  C26     4.53   0.0  2
 DK8  Var_16    C30  C28  C27  C26  -174.00   0.0  2
 DK8  Var_17    C34  C33  C32  C31     3.07   0.0  2
 DK8  Var_18    C35  C33  C32  C31  -177.49   0.0  2
 DK8  Var_19    C39  C38  C37  C36     4.29   0.0  2
 DK8  Var_20    C40  C38  C37  C36  -170.83   0.0  2
 DK8  Var_21    C45  C43  C42  C41     0.89   0.0  2
 DK8  Var_22    C44  C43  C42  C41  -177.70   0.0  2
 DK8  Var_23    C50  C48  C47  C46    -0.73   0.0  2
 DK8  Var_24    C49  C48  C47  C46   178.92   0.0  2
 DK8  Var_25    C16  C15  C13  C12   108.07  30.0  3
 DK8  Var_26    C17  C16  C15  C13  -175.41  30.0  1
 DK8  Var_27    C16  C15  C13  C14   -73.09  30.0  3
 DK8  Var_28    C18  C17  C16  C15  -111.01  30.0  3
 DK8  Var_29    C21  C20  C18  C17    10.20  30.0  3
 DK8  Var_30    C22  C21  C20  C18    71.95  30.0  1
 DK8  Var_31    C21  C20  C18  C19  -171.33  30.0  3
 DK8  Var_32    C23  C22  C21  C20   128.35  30.0  2
 DK8  Var_33    C26  C25  C23  C22   109.60  30.0  3
 DK8  Var_34    C27  C26  C25  C23   -53.60  30.0  3
 DK8  Var_35    C26  C25  C23  C24   -68.18  30.0  3
 DK8  Var_36    C28  C27  C26  C25   123.94  30.0  3
 DK8  Var_37    C31  C30  C28  C27   120.27  30.0  3
 DK8  Var_38    C32  C31  C30  C28  -168.16  30.0  2
 DK8  Var_39    C31  C30  C28  C29   -58.40  30.0  3
 DK8  Var_40    C33  C32  C31  C30   143.23  30.0  3
 DK8  Var_41    C36  C35  C33  C32    19.51  30.0  3
 DK8  Var_42    C37  C36  C35  C33    59.10  30.0  3
 DK8  Var_43    C36  C35  C33  C34  -160.99  30.0  3
 DK8  Var_44    C38  C37  C36  C35    75.57  30.0  3
 DK8  Var_45    C41  C40  C38  C37    98.20  30.0  3
 DK8  Var_46    C42  C41  C40  C38  -174.00  30.0  1
 DK8  Var_47    C41  C40  C38  C39   -77.31  30.0  3
 DK8  Var_48    C43  C42  C41  C40  -116.26  30.0  3
 DK8  Var_49    C46  C44  C43  C42     2.63  30.0  3
 DK8  Var_50    C47  C46  C44  C43  -179.82  30.0  3
 DK8  Var_51    C48  C47  C46  C44   -99.70  30.0  3
 DK8  Var_52    C46  C44  C43  C45  -176.10  30.0  3
 DK8  Var_53    H3   C12  C13  C14  -178.24   0.0  2
 DK8  Var_54    H3   C12  C13  C15     0.50   0.0  2
 DK8  Var_55    H11  C17  C18  C19  -178.98   0.0  2
 DK8  Var_56    H11  C17  C18  C20    -0.69   0.0  2
 DK8  Var_57    H20  C22  C23  C24    -1.32   0.0  2
 DK8  Var_58    H20  C22  C23  C25  -178.97   0.0  2
 DK8  Var_59    H28  C27  C28  C29  -179.33   0.0  2
 DK8  Var_60    H28  C27  C28  C30     2.13   0.0  2
 DK8  Var_61    H36  C32  C33  C34  -178.05   0.0  2
 DK8  Var_62    H36  C32  C33  C35     1.39   0.0  2
 DK8  Var_63    H44  C37  C38  C39   179.51   0.0  2
 DK8  Var_64    H44  C37  C38  C40     4.38   0.0  2
 DK8  Var_65    H52  C42  C43  C44     1.48   0.0  2
 DK8  Var_66    H52  C42  C43  C45  -179.94   0.0  2
 DK8  Var_67    H60  C47  C48  C49     1.06   0.0  2
 DK8  Var_68    H60  C47  C48  C50  -178.58   0.0  2
 DK8  Var_69    H4   C14  C13  C12   108.76  30.0  3
 DK8  Var_70    H5   C14  C13  C12  -133.44  30.0  3
 DK8  Var_71    H6   C14  C13  C12   -11.86  30.0  3
 DK8  Var_72    H7   C15  C13  C12  -130.25  30.0  3
 DK8  Var_73    H8   C15  C13  C12   -14.06  30.0  3
 DK8  Var_74    H1   C11  C12  C13   156.45  30.0  3
 DK8  Var_75    H2   C11  C12  C13    38.23  30.0  3
 DK8  Var_76    H9   C16  C15  C13   -55.76  30.0  1
 DK8  Var_77    H10  C16  C15  C13    60.11  30.0  1
 DK8  Var_78    H7   C15  C13  C14    48.59  30.0  3
 DK8  Var_79    H8   C15  C13  C14   164.78  30.0  3
 DK8  Var_80    H4   C14  C13  C15   -70.02  30.0  3
 DK8  Var_81    H5   C14  C13  C15    47.77  30.0  3
 DK8  Var_82    H6   C14  C13  C15   169.35  30.0  3
 DK8  Var_83    H11  C17  C16  C15    67.13  30.0  3
 DK8  Var_84    H7   C15  C16  C17    62.43  30.0  3
 DK8  Var_85    H8   C15  C16  C17   -52.85  30.0  3
 DK8  Var_86    H12  C19  C18  C17   126.18  30.0  3
 DK8  Var_87    H13  C19  C18  C17  -116.51  30.0  3
 DK8  Var_88    H14  C19  C18  C17     5.12  30.0  3
 DK8  Var_89    H16  C20  C18  C17   134.59  30.0  3
 DK8  Var_90    H17  C20  C18  C17  -112.43  30.0  3
 DK8  Var_91    H9   C16  C17  C18   129.77  30.0  1
 DK8  Var_92    H10  C16  C17  C18    12.56  30.0  1
 DK8  Var_93    H18  C21  C20  C18   -51.31  30.0  1
 DK8  Var_94    H19  C21  C20  C18  -164.85  30.0  1
 DK8  Var_95    H16  C20  C18  C19   -46.94  30.0  3
 DK8  Var_96    H17  C20  C18  C19    66.04  30.0  3
 DK8  Var_97    H12  C19  C18  C20   -52.27  30.0  3
 DK8  Var_98    H13  C19  C18  C20    65.04  30.0  3
 DK8  Var_99    H14  C19  C18  C20  -173.33  30.0  3
 DK8  Var_100   H20  C22  C21  C20   -52.32  30.0  2
 DK8  Var_101   H16  C20  C21  C22   -52.30  30.0  3
 DK8  Var_102   H17  C20  C21  C22  -165.87  30.0  3
 DK8  Var_103   H21  C24  C23  C22   125.70  30.0  3
 DK8  Var_104   H22  C24  C23  C22  -115.86  30.0  3
 DK8  Var_105   H23  C24  C23  C22     4.53  30.0  3
 DK8  Var_106   H24  C25  C23  C22  -129.67  30.0  3
 DK8  Var_107   H25  C25  C23  C22   -12.59  30.0  3
 DK8  Var_108   H18  C21  C22  C23  -108.63  30.0  3
 DK8  Var_109   H19  C21  C22  C23     6.93  30.0  3
 DK8  Var_110   H26  C26  C25  C23    70.33  30.0  3
 DK8  Var_111   H27  C26  C25  C23  -174.38  30.0  3
 DK8  Var_112   H24  C25  C23  C24    52.55  30.0  3
 DK8  Var_113   H25  C25  C23  C24   169.64  30.0  3
 DK8  Var_114   H21  C24  C23  C25   -56.43  30.0  3
 DK8  Var_115   H22  C24  C23  C25    62.02  30.0  3
 DK8  Var_116   H23  C24  C23  C25  -177.60  30.0  3
 DK8  Var_117   H28  C27  C26  C25   -52.29  30.0  3
 DK8  Var_118   H24  C25  C26  C27  -174.88  30.0  1
 DK8  Var_119   H25  C25  C26  C27    70.02  30.0  1
 DK8  Var_120   H29  C29  C28  C27  -111.67  30.0  3
 DK8  Var_121   H30  C29  C28  C27     9.63  30.0  3
 DK8  Var_122   H31  C29  C28  C27   130.36  30.0  3
 DK8  Var_123   H32  C30  C28  C27    -1.29  30.0  3
 DK8  Var_124   H33  C30  C28  C27  -118.31  30.0  3
 DK8  Var_125   H26  C26  C27  C28     0.99  30.0  1
 DK8  Var_126   H27  C26  C27  C28  -116.81  30.0  1
 DK8  Var_127   H34  C31  C30  C28    69.96  30.0  2
 DK8  Var_128   H35  C31  C30  C28   -45.53  30.0  2
 DK8  Var_129   H32  C30  C28  C29  -179.95  30.0  3
 DK8  Var_130   H33  C30  C28  C29    63.03  30.0  3
 DK8  Var_131   H36  C32  C31  C30   -35.69  30.0  3
 DK8  Var_132   H29  C29  C28  C30    66.93  30.0  3
 DK8  Var_133   H30  C29  C28  C30  -171.78  30.0  3
 DK8  Var_134   H31  C29  C28  C30   -51.04  30.0  3
 DK8  Var_135   H37  C34  C33  C32     7.97  30.0  3
 DK8  Var_136   H38  C34  C33  C32   128.98  30.0  3
 DK8  Var_137   H39  C34  C33  C32  -113.70  30.0  3
 DK8  Var_138   H40  C35  C33  C32   141.00  30.0  3
 DK8  Var_139   H41  C35  C33  C32  -105.70  30.0  3
 DK8  Var_140   H32  C30  C31  C32   -46.35  30.0  3
 DK8  Var_141   H33  C30  C31  C32    69.39  30.0  3
 DK8  Var_142   H42  C36  C35  C33  -178.64  30.0  3
 DK8  Var_143   H43  C36  C35  C33   -63.81  30.0  3
 DK8  Var_144   H34  C31  C32  C33   -95.51  30.0  1
 DK8  Var_145   H35  C31  C32  C33    21.71  30.0  1
 DK8  Var_146   H40  C35  C33  C34   -39.50  30.0  3
 DK8  Var_147   H41  C35  C33  C34    73.79  30.0  3
 DK8  Var_148   H37  C34  C33  C35  -171.52  30.0  3
 DK8  Var_149   H38  C34  C33  C35   -50.51  30.0  3
 DK8  Var_150   H39  C34  C33  C35    66.80  30.0  3
 DK8  Var_151   H44  C37  C36  C35   -99.67  30.0  3
 DK8  Var_152   H40  C35  C36  C37   -62.44  30.0  1
 DK8  Var_153   H41  C35  C36  C37  -176.07  30.0  1
 DK8  Var_154   H45  C39  C38  C37   132.53  30.0  3
 DK8  Var_155   H46  C39  C38  C37  -109.25  30.0  3
 DK8  Var_156   H47  C39  C38  C37    11.54  30.0  3
 DK8  Var_157   H48  C40  C38  C37   -22.41  30.0  3
 DK8  Var_158   H49  C40  C38  C37  -140.48  30.0  3
 DK8  Var_159   H42  C36  C37  C38   -44.75  30.0  2
 DK8  Var_160   H43  C36  C37  C38  -161.27  30.0  2
 DK8  Var_161   H50  C41  C40  C38    60.74  30.0  1
 DK8  Var_162   H51  C41  C40  C38   -54.13  30.0  1
 DK8  Var_163   H48  C40  C38  C39   162.07  30.0  3
 DK8  Var_164   H49  C40  C38  C39    44.01  30.0  3
 DK8  Var_165   H52  C42  C41  C40    64.54  30.0  3
 DK8  Var_166   H45  C39  C38  C40   -52.17  30.0  3
 DK8  Var_167   H46  C39  C38  C40    66.05  30.0  3
 DK8  Var_168   H47  C39  C38  C40  -173.16  30.0  3
 DK8  Var_169   H48  C40  C41  C42   -52.71  30.0  3
 DK8  Var_170   H49  C40  C41  C42    63.57  30.0  3
 DK8  Var_171   H55  C45  C43  C42   125.15  30.0  3
 DK8  Var_172   H56  C45  C43  C42  -117.28  30.0  3
 DK8  Var_173   H57  C45  C43  C42     3.86  30.0  3
 DK8  Var_174   H53  C44  C43  C42   125.18  30.0  3
 DK8  Var_175   H54  C44  C43  C42  -121.78  30.0  3
 DK8  Var_176   H50  C41  C42  C43     7.97  30.0  2
 DK8  Var_177   H51  C41  C42  C43   124.16  30.0  2
 DK8  Var_178   H58  C46  C44  C43   -59.23  30.0  3
 DK8  Var_179   H59  C46  C44  C43    56.87  30.0  3
 DK8  Var_180   H55  C45  C43  C44   -56.15  30.0  3
 DK8  Var_181   H56  C45  C43  C44    61.42  30.0  3
 DK8  Var_182   H57  C45  C43  C44  -177.44  30.0  3
 DK8  Var_183   H60  C47  C46  C44    78.20  30.0  3
 DK8  Var_184   H53  C44  C43  C45   -53.54  30.0  3
 DK8  Var_185   H54  C44  C43  C45    59.49  30.0  3
 DK8  Var_186   H53  C44  C46  C47    57.82  30.0  1
 DK8  Var_187   H54  C44  C46  C47   -55.79  30.0  1
 DK8  Var_188   H64  C50  C48  C47   120.53  30.0  3
 DK8  Var_189   H65  C50  C48  C47  -122.09  30.0  3
 DK8  Var_190   H66  C50  C48  C47    -0.43  30.0  3
 DK8  Var_191   H61  C49  C48  C47     0.27  30.0  3
 DK8  Var_192   H62  C49  C48  C47   121.21  30.0  3
 DK8  Var_193   H63  C49  C48  C47  -120.74  30.0  3
 DK8  Var_194   H58  C46  C47  C48   139.39  30.0  2
 DK8  Var_195   H59  C46  C47  C48    22.72  30.0  2
 DK8  Var_196   H64  C50  C48  C49   -59.14  30.0  3
 DK8  Var_197   H65  C50  C48  C49    58.24  30.0  3
 DK8  Var_198   H66  C50  C48  C49   179.90  30.0  3
 DK8  Var_199   H61  C49  C48  C50   179.95  30.0  3
 DK8  Var_200   H62  C49  C48  C50   -59.11  30.0  3
 DK8  Var_201   H63  C49  C48  C50    58.93  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
 DK8  plan-1  C1   0.020
 DK8  plan-1  C10  0.020
 DK8  plan-1  C11  0.020
 DK8  plan-1  C2   0.020
 DK8  plan-1  C3   0.020
 DK8  plan-1  C4   0.020
 DK8  plan-1  C5   0.020
 DK8  plan-1  C6   0.020
 DK8  plan-1  C7   0.020
 DK8  plan-1  C8   0.020
 DK8  plan-1  C9   0.020
 DK8  plan-1  O1   0.020
 DK8  plan-1  O4   0.020
 DK8  plan-1  H15  0.020
 DK8  plan-1  H67  0.020
 DK8  plan-1  H68  0.020
 DK8  plan-1  H69  0.020
 DK8  plan-1  H70  0.020
 DK8  plan-2  C21  0.020
 DK8  plan-2  C22  0.020
 DK8  plan-2  C23  0.020
 DK8  plan-2  C24  0.020
 DK8  plan-2  C25  0.020
 DK8  plan-2  H20  0.020
 DK8  plan-3  C26  0.020
 DK8  plan-3  C27  0.020
 DK8  plan-3  C28  0.020
 DK8  plan-3  C29  0.020
 DK8  plan-3  C30  0.020
 DK8  plan-3  H28  0.020
 DK8  plan-4  C31  0.020
 DK8  plan-4  C32  0.020
 DK8  plan-4  C33  0.020
 DK8  plan-4  C34  0.020
 DK8  plan-4  C35  0.020
 DK8  plan-4  H36  0.020
 DK8  plan-5  C36  0.020
 DK8  plan-5  C37  0.020
 DK8  plan-5  C38  0.020
 DK8  plan-5  C39  0.020
 DK8  plan-5  C40  0.020
 DK8  plan-5  H44  0.020
 DK8  plan-6  C41  0.020
 DK8  plan-6  C42  0.020
 DK8  plan-6  C43  0.020
 DK8  plan-6  C44  0.020
 DK8  plan-6  C45  0.020
 DK8  plan-6  H52  0.020
 DK8  plan-7  C46  0.020
 DK8  plan-7  C47  0.020
 DK8  plan-7  C48  0.020
 DK8  plan-7  C49  0.020
 DK8  plan-7  C50  0.020
 DK8  plan-7  H60  0.020
 DK8  plan-8  C11  0.020
 DK8  plan-8  C12  0.020
 DK8  plan-8  C13  0.020
 DK8  plan-8  C14  0.020
 DK8  plan-8  C15  0.020
 DK8  plan-8  H3   0.020
 DK8  plan-9  C16  0.020
 DK8  plan-9  C17  0.020
 DK8  plan-9  C18  0.020
 DK8  plan-9  C19  0.020
 DK8  plan-9  C20  0.020
 DK8  plan-9  H11  0.020

