# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  7 08:01:07 2021
#   Inital geometry file: a 269 line input string
#   Ligand name: 2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@@H](C)CCCC(/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
 DLX  DLX  2-[(2~{E},6~{E},10~{Z},14~{Z},18~{Z},23~{R})-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione  ligand  113  47  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DLX
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
 DLX  C47  C  CH3   0  -0.726  130.2395  141.7413  150.6232
 DLX  C46  C  CH3   0  -0.732  127.4805  141.2288  147.6664
 DLX  C45  C  CH3   0  -0.717  123.6862  135.6921  149.5302
 DLX  C44  C  CH3   0  -0.722  123.4776  139.4136  145.1734
 DLX  C43  C  CH3   0  -0.724  120.5782  138.2408  141.9286
 DLX  C42  C  CH3   0  -0.673  120.8881  134.9607  139.6900
 DLX  C41  C  CH3   0  -0.659  117.7618  132.5386  135.5082
 DLX  C40  C  CH3   0  -0.651  118.9651  134.5946  134.7430
 DLX  C39  C  CH1   0  -0.230  118.8653  133.5390  135.8402
 DLX  C38  C  CH2   0  -0.409  118.6531  134.2089  137.1987
 DLX  C36  C  CH2   0  -0.407  118.5552  133.9694  139.7521
 DLX  C35  C  CH1   0  -0.226  119.8763  134.1648  140.5054
 DLX  C34  C  CH2   0  -0.413  119.5920  134.7759  141.8814
 DLX  C33  C  CH2   0  -0.437  120.7717  134.8395  142.8583
 DLX  C32  C  CH2   0  -0.532  121.6468  136.1016  142.8420
 DLX  C31  C  C     0   0.127  120.9002  137.3853  143.1196
 DLX  C30  C  C1    0  -0.265  120.5731  137.7807  144.3523
 DLX  C29  C  CH2   0  -0.480  120.9026  137.0833  145.6346
 DLX  C28  C  CH2   0  -0.521  121.9333  137.8526  146.4774
 DLX  C27  C  C     0   0.146  123.2500  138.0564  145.7690
 DLX  C26  C  C1    0  -0.250  124.1743  137.1002  145.6687
 DLX  C25  C  CH2   0  -0.487  124.1235  135.7291  146.2641
 DLX  C24  C  CH2   0  -0.506  125.1101  135.5770  147.4384
 DLX  C23  C  C     0   0.102  124.6852  136.3757  148.6409
 DLX  C22  C  C1    0  -0.238  125.1019  137.6159  148.9057
 DLX  C21  C  CH2   0  -0.476  126.0738  138.4479  148.1288
 DLX  C20  C  CH2   0  -0.486  127.0997  139.1292  149.0425
 DLX  C19  C  C     0   0.118  128.0751  140.0108  148.3093
 DLX  C18  C  C1    0  -0.269  129.3742  139.7031  148.2895
 DLX  C17  C  CH2   0  -0.482  130.5032  140.4423  147.6437
 DLX  C16  C  CH2   0  -0.499  131.6048  140.8756  148.6274
 DLX  C15  C  C     0   0.141  131.2246  142.0230  149.5242
 DLX  C14  C  C1    0  -0.304  131.7644  143.2284  149.3265
 DLX  C13  C  CH2   0  -0.548  131.4584  144.4713  150.1046
 DLX  O12  O  O     0  -0.363  131.4136  146.8566  151.5464
 DLX  O11  O  O     0  -0.384  135.0545  143.3204  153.1345
 DLX  C10  C  CR16  0  -0.269  133.0489  147.6086  153.6977
 DLX  C09  C  CR16  0  -0.233  133.8884  147.9113  154.7587
 DLX  C08  C  CR16  0  -0.234  134.8381  146.9899  155.1823
 DLX  C07  C  CR16  0  -0.266  134.9520  145.7645  154.5438
 DLX  C06  C  CR16  0  -0.391  133.3262  143.8793  151.6675
 DLX  C05  C  CR6   0   0.000  132.4023  144.7486  151.2402
 DLX  C04  C  CR6   0   0.357  132.2556  146.0666  151.9186
 DLX  C03  C  CR66  0  -0.010  133.1578  146.3813  153.0530
 DLX  C02  C  CR66  0  -0.035  134.1152  145.4568  153.4779
 DLX  C01  C  CR6   0   0.386  134.2355  144.1500  152.7904
 DLX  H1   H  HCH3  0   0.238  130.3017  142.4614  151.4381
 DLX  H2   H  HCH3  0   0.253  129.2139  141.7444  150.2502
 DLX  H3   H  HCH3  0   0.236  130.4088  140.7485  151.0421
 DLX  H4   H  HCH3  0   0.241  128.2235  141.8867  147.2213
 DLX  H5   H  HCH3  0   0.235  126.7709  140.9614  146.8795
 DLX  H6   H  HCH3  0   0.233  126.9189  141.8106  148.4021
 DLX  H7   H  HCH3  0   0.234  123.3643  136.3286  150.3546
 DLX  H8   H  HCH3  0   0.227  122.7933  135.3942  148.9737
 DLX  H9   H  HCH3  0   0.232  124.1018  134.7740  149.9542
 DLX  H10  H  HCH3  0   0.227  124.4376  139.4764  144.6602
 DLX  H11  H  HCH3  0   0.237  122.6915  139.6708  144.4596
 DLX  H12  H  HCH3  0   0.225  123.4617  140.1833  145.9503
 DLX  H13  H  HCH3  0   0.233  119.9966  139.1214  142.2027
 DLX  H14  H  HCH3  0   0.232  121.4970  138.5815  141.4428
 DLX  H15  H  HCH3  0   0.231  120.0194  137.6896  141.1686
 DLX  H16  H  HCH3  0   0.233  121.8411  135.0545  140.2090
 DLX  H17  H  HCH3  0   0.231  121.0984  134.4800  138.7337
 DLX  H18  H  HCH3  0   0.211  120.5221  135.9691  139.4806
 DLX  H19  H  HCH3  0   0.227  117.7050  131.7243  136.2310
 DLX  H20  H  HCH3  0   0.210  116.7868  133.0333  135.4892
 DLX  H21  H  HCH3  0   0.224  117.9212  132.0901  134.5259
 DLX  H22  H  HCH3  0   0.222  119.7788  135.2965  134.9348
 DLX  H23  H  HCH3  0   0.222  119.1409  134.1418  133.7656
 DLX  H24  H  HCH3  0   0.211  118.0394  135.1720  134.6772
 DLX  H25  H  HCH1  0   0.207  119.8184  132.9961  135.8781
 DLX  H26  H  HCH2  0   0.222  119.4245  134.9726  137.3337
 DLX  H27  H  HCH2  0   0.205  117.6985  134.7499  137.1846
 DLX  H28  H  HCH2  0   0.227  117.8424  132.5517  138.2951
 DLX  H29  H  HCH2  0   0.211  119.5808  132.6526  138.3693
 DLX  H30  H  HCH2  0   0.206  118.0752  134.9466  139.6164
 DLX  H31  H  HCH2  0   0.220  117.8839  133.4002  140.4017
 DLX  H32  H  HCH1  0   0.204  120.3025  133.1670  140.6772
 DLX  H33  H  HCH2  0   0.215  119.1477  135.7699  141.7608
 DLX  H34  H  HCH2  0   0.221  118.8097  134.1674  142.3459
 DLX  H35  H  HCH2  0   0.224  120.3790  134.7316  143.8728
 DLX  H36  H  HCH2  0   0.218  121.4179  133.9688  142.7017
 DLX  H37  H  HCH2  0   0.252  122.4319  135.9723  143.5909
 DLX  H38  H  HCH2  0   0.234  122.1657  136.1925  141.8855
 DLX  H39  H  H     0   0.213  120.0502  138.7290  144.4620
 DLX  H40  H  HCH2  0   0.232  119.9926  136.9661  146.2321
 DLX  H41  H  HCH2  0   0.231  121.2764  136.0756  145.4452
 DLX  H42  H  HCH2  0   0.231  121.5126  138.8249  146.7507
 DLX  H43  H  HCH2  0   0.245  122.0895  137.3182  147.4177
 DLX  H44  H  H     0   0.210  125.0969  137.3374  145.1425
 DLX  H45  H  HCH2  0   0.230  123.1157  135.4744  146.5980
 DLX  H46  H  HCH2  0   0.235  124.3822  134.9911  145.4982
 DLX  H47  H  HCH2  0   0.233  125.1686  134.5190  147.7116
 DLX  H48  H  HCH2  0   0.234  126.1089  135.8619  147.0994
 DLX  H49  H  H     0   0.212  124.6921  138.1055  149.7881
 DLX  H50  H  HCH2  0   0.238  125.5157  139.2049  147.5676
 DLX  H51  H  HCH2  0   0.228  126.5974  137.8502  147.3799
 DLX  H52  H  HCH2  0   0.221  126.5626  139.7306  149.7868
 DLX  H53  H  HCH2  0   0.232  127.6433  138.3613  149.5991
 DLX  H54  H  H     0   0.217  129.6792  138.8011  148.8178
 DLX  H55  H  HCH2  0   0.240  130.9721  139.7801  146.9081
 DLX  H56  H  HCH2  0   0.234  130.1587  141.3166  147.0889
 DLX  H57  H  HCH2  0   0.229  131.8932  140.0117  149.2365
 DLX  H58  H  HCH2  0   0.239  132.4876  141.1538  148.0474
 DLX  H59  H  H     0   0.238  132.4981  143.3427  148.5335
 DLX  H60  H  HCH2  0   0.278  131.4776  145.3314  149.4299
 DLX  H61  H  HCH2  0   0.277  130.4420  144.4534  150.5079
 DLX  H62  H  HCR6  0   0.272  132.3110  148.3285  153.3705
 DLX  H63  H  HCR6  0   0.276  133.8028  148.8681  155.2558
 DLX  H64  H  HCR6  0   0.276  135.4910  147.2270  156.0116
 DLX  H65  H  HCR6  0   0.273  135.6911  145.0477  154.8754
 DLX  H66  H  HCR6  0   0.280  133.4337  142.9126  151.1888
 DLX  C37  C  CH2   0  -0.446  118.6678  133.2600  138.3944

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
 DLX  C40  C39  single    1.526  0.020  1.526
 DLX  C41  C39  single    1.526  0.020  1.526
 DLX  C39  C38  single    1.529  0.020  1.529
 DLX  C38  C37  single    1.527  0.020  1.527
 DLX  C37  C36  single    1.536  0.020  1.536
 DLX  C36  C35  single    1.533  0.020  1.533
 DLX  C42  C35  single    1.524  0.020  1.524
 DLX  C35  C34  single    1.532  0.020  1.532
 DLX  C34  C33  single    1.533  0.020  1.533
 DLX  C33  C32  single    1.536  0.020  1.536
 DLX  C32  C31  single    1.511  0.020  1.511
 DLX  C31  C43  single    1.501  0.020  1.501
 DLX  C31  C30  double    1.335  0.020  1.335
 DLX  C30  C29  single    1.496  0.020  1.496
 DLX  C29  C28  single    1.538  0.020  1.538
 DLX  C28  C27  single    1.509  0.020  1.509
 DLX  C44  C27  single    1.499  0.020  1.499
 DLX  C27  C26  double    1.334  0.020  1.334
 DLX  C26  C25  single    1.496  0.020  1.496
 DLX  C25  C24  single    1.541  0.020  1.541
 DLX  C46  C19  single    1.500  0.020  1.500
 DLX  C24  C23  single    1.505  0.020  1.505
 DLX  C21  C20  single    1.533  0.020  1.533
 DLX  C21  C22  single    1.497  0.020  1.497
 DLX  C19  C20  single    1.505  0.020  1.505
 DLX  C19  C18  double    1.335  0.020  1.335
 DLX  C23  C22  double    1.335  0.020  1.335
 DLX  C23  C45  single    1.502  0.020  1.502
 DLX  C17  C18  single    1.496  0.020  1.496
 DLX  C17  C16  single    1.539  0.020  1.539
 DLX  C16  C15  single    1.505  0.020  1.505
 DLX  C15  C14  double    1.335  0.020  1.335
 DLX  C15  C47  single    1.502  0.020  1.502
 DLX  C14  C13  single    1.498  0.020  1.498
 DLX  C13  C05  single    1.502  0.020  1.502
 DLX  O12  C04  double    1.213  0.020  1.213
 DLX  C05  C04  single    1.490  0.020  1.490
 DLX  C05  C06  double    1.339  0.020  1.339
 DLX  C04  C03  single    1.483  0.020  1.483
 DLX  C06  C01  single    1.470  0.020  1.470
 DLX  C03  C10  aromatic  1.391  0.020  1.391
 DLX  C03  C02  aromatic  1.397  0.020  1.397
 DLX  C01  C02  single    1.482  0.020  1.482
 DLX  C01  O11  double    1.216  0.020  1.216
 DLX  C10  C09  aromatic  1.386  0.020  1.386
 DLX  C02  C07  aromatic  1.390  0.020  1.390
 DLX  C09  C08  aromatic  1.389  0.020  1.389
 DLX  C07  C08  aromatic  1.386  0.020  1.386
 DLX  C47  H1   single    0.970  0.020  1.090
 DLX  C47  H2   single    0.970  0.020  1.090
 DLX  C47  H3   single    0.970  0.020  1.090
 DLX  C46  H4   single    0.970  0.020  1.090
 DLX  C46  H5   single    0.970  0.020  1.090
 DLX  C46  H6   single    0.970  0.020  1.090
 DLX  C45  H7   single    0.970  0.020  1.090
 DLX  C45  H8   single    0.970  0.020  1.090
 DLX  C45  H9   single    0.970  0.020  1.090
 DLX  C44  H10  single    0.970  0.020  1.090
 DLX  C44  H11  single    0.970  0.020  1.090
 DLX  C44  H12  single    0.970  0.020  1.090
 DLX  C43  H13  single    0.970  0.020  1.090
 DLX  C43  H14  single    0.970  0.020  1.090
 DLX  C43  H15  single    0.970  0.020  1.090
 DLX  C42  H16  single    0.970  0.020  1.090
 DLX  C42  H17  single    0.970  0.020  1.090
 DLX  C42  H18  single    0.970  0.020  1.090
 DLX  C41  H19  single    0.970  0.020  1.090
 DLX  C41  H20  single    0.970  0.020  1.090
 DLX  C41  H21  single    0.970  0.020  1.090
 DLX  C40  H22  single    0.970  0.020  1.090
 DLX  C40  H23  single    0.970  0.020  1.090
 DLX  C40  H24  single    0.970  0.020  1.090
 DLX  C39  H25  single    0.970  0.020  1.090
 DLX  C38  H26  single    0.970  0.020  1.090
 DLX  C38  H27  single    0.970  0.020  1.090
 DLX  C37  H28  single    0.970  0.020  1.090
 DLX  C37  H29  single    0.970  0.020  1.090
 DLX  C36  H30  single    0.970  0.020  1.090
 DLX  C36  H31  single    0.970  0.020  1.090
 DLX  C35  H32  single    0.970  0.020  1.090
 DLX  C34  H33  single    0.970  0.020  1.090
 DLX  C34  H34  single    0.970  0.020  1.090
 DLX  C33  H35  single    0.970  0.020  1.090
 DLX  C33  H36  single    0.970  0.020  1.090
 DLX  C32  H37  single    0.970  0.020  1.090
 DLX  C32  H38  single    0.970  0.020  1.090
 DLX  C30  H39  single    0.930  0.020  1.080
 DLX  C29  H40  single    0.970  0.020  1.090
 DLX  C29  H41  single    0.970  0.020  1.090
 DLX  C28  H42  single    0.970  0.020  1.090
 DLX  C28  H43  single    0.970  0.020  1.090
 DLX  C26  H44  single    0.930  0.020  1.080
 DLX  C25  H45  single    0.970  0.020  1.090
 DLX  C25  H46  single    0.970  0.020  1.090
 DLX  C24  H47  single    0.970  0.020  1.090
 DLX  C24  H48  single    0.970  0.020  1.090
 DLX  C22  H49  single    0.930  0.020  1.080
 DLX  C21  H50  single    0.970  0.020  1.090
 DLX  C21  H51  single    0.970  0.020  1.090
 DLX  C20  H52  single    0.970  0.020  1.090
 DLX  C20  H53  single    0.970  0.020  1.090
 DLX  C18  H54  single    0.930  0.020  1.080
 DLX  C17  H55  single    0.970  0.020  1.090
 DLX  C17  H56  single    0.970  0.020  1.090
 DLX  C16  H57  single    0.970  0.020  1.090
 DLX  C16  H58  single    0.970  0.020  1.090
 DLX  C14  H59  single    0.930  0.020  1.080
 DLX  C13  H60  single    0.970  0.020  1.090
 DLX  C13  H61  single    0.970  0.020  1.090
 DLX  C10  H62  single    0.930  0.020  1.080
 DLX  C09  H63  single    0.930  0.020  1.080
 DLX  C08  H64  single    0.930  0.020  1.080
 DLX  C07  H65  single    0.930  0.020  1.080
 DLX  C06  H66  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
 DLX  H3   C47  H2   106.24  3.000
 DLX  H3   C47  H1   107.79  3.000
 DLX  H2   C47  H1   107.90  3.000
 DLX  H3   C47  C15  110.48  3.000
 DLX  H2   C47  C15  111.45  3.000
 DLX  H1   C47  C15  112.69  3.000
 DLX  H6   C46  H5   106.33  3.000
 DLX  H6   C46  H4   107.72  3.000
 DLX  H5   C46  H4   107.27  3.000
 DLX  H6   C46  C19  110.32  3.000
 DLX  H5   C46  C19  111.55  3.000
 DLX  H4   C46  C19  113.31  3.000
 DLX  H9   C45  H8   106.20  3.000
 DLX  H9   C45  H7   108.02  3.000
 DLX  H8   C45  H7   107.63  3.000
 DLX  H9   C45  C23  111.04  3.000
 DLX  H8   C45  C23  111.45  3.000
 DLX  H7   C45  C23  112.24  3.000
 DLX  H12  C44  H11  106.73  3.000
 DLX  H12  C44  H10  107.85  3.000
 DLX  H11  C44  H10  108.20  3.000
 DLX  H12  C44  C27  110.65  3.000
 DLX  H11  C44  C27  111.30  3.000
 DLX  H10  C44  C27  111.89  3.000
 DLX  H15  C43  H14  106.13  3.000
 DLX  H15  C43  H13  108.03  3.000
 DLX  H14  C43  H13  107.95  3.000
 DLX  H15  C43  C31  111.97  3.000
 DLX  H14  C43  C31  110.47  3.000
 DLX  H13  C43  C31  112.03  3.000
 DLX  H18  C42  H17  107.65  3.000
 DLX  H18  C42  H16  107.74  3.000
 DLX  H17  C42  H16  106.67  3.000
 DLX  H18  C42  C35  111.23  3.000
 DLX  H17  C42  C35  111.53  3.000
 DLX  H16  C42  C35  111.78  3.000
 DLX  H21  C41  H20  107.49  3.000
 DLX  H21  C41  H19  107.29  3.000
 DLX  H20  C41  H19  107.64  3.000
 DLX  H21  C41  C39  111.07  3.000
 DLX  H20  C41  C39  110.61  3.000
 DLX  H19  C41  C39  112.52  3.000
 DLX  H24  C40  H23  107.56  3.000
 DLX  H24  C40  H22  107.59  3.000
 DLX  H23  C40  H22  107.70  3.000
 DLX  H24  C40  C39  110.70  3.000
 DLX  H23  C40  C39  111.56  3.000
 DLX  H22  C40  C39  111.55  3.000
 DLX  H25  C39  C38  107.85  3.000
 DLX  H25  C39  C40  108.07  3.000
 DLX  C38  C39  C40  110.17  3.000
 DLX  H25  C39  C41  108.13  3.000
 DLX  C38  C39  C41  112.33  3.000
 DLX  C40  C39  C41  110.14  3.000
 DLX  H27  C38  H26  105.71  3.000
 DLX  H27  C38  C37  108.96  3.000
 DLX  H26  C38  C37  109.30  3.000
 DLX  H27  C38  C39  108.98  3.000
 DLX  H26  C38  C39  108.52  3.000
 DLX  C37  C38  C39  114.97  3.000
 DLX  H31  C36  H30  105.57  3.000
 DLX  H31  C36  C35  107.66  3.000
 DLX  H30  C36  C35  108.91  3.000
 DLX  H31  C36  C37  109.25  3.000
 DLX  H30  C36  C37  109.52  3.000
 DLX  C35  C36  C37  115.46  3.000
 DLX  H32  C35  C34  107.08  3.000
 DLX  H32  C35  C36  107.18  3.000
 DLX  C34  C35  C36  109.40  3.000
 DLX  H32  C35  C42  107.49  3.000
 DLX  C34  C35  C42  113.29  3.000
 DLX  C36  C35  C42  112.07  3.000
 DLX  H34  C34  H33  105.15  3.000
 DLX  H34  C34  C33  107.62  3.000
 DLX  H33  C34  C33  110.16  3.000
 DLX  H34  C34  C35  106.97  3.000
 DLX  H33  C34  C35  109.77  3.000
 DLX  C33  C34  C35  116.49  3.000
 DLX  H36  C33  H35  105.43  3.000
 DLX  H36  C33  C32  108.39  3.000
 DLX  H35  C33  C32  107.20  3.000
 DLX  H36  C33  C34  109.26  3.000
 DLX  H35  C33  C34  108.11  3.000
 DLX  C32  C33  C34  117.76  3.000
 DLX  H38  C32  H37  105.60  3.000
 DLX  H38  C32  C31  108.97  3.000
 DLX  H37  C32  C31  109.25  3.000
 DLX  H38  C32  C33  110.39  3.000
 DLX  H37  C32  C33  107.75  3.000
 DLX  C31  C32  C33  114.50  3.000
 DLX  C30  C31  C32  122.84  3.000
 DLX  C30  C31  C43  120.74  3.000
 DLX  C32  C31  C43  116.38  3.000
 DLX  H39  C30  C29  115.18  3.000
 DLX  H39  C30  C31  117.95  3.000
 DLX  C29  C30  C31  126.81  3.000
 DLX  H41  C29  H40  106.29  3.000
 DLX  H41  C29  C28  109.12  3.000
 DLX  H40  C29  C28  108.15  3.000
 DLX  H41  C29  C30  110.92  3.000
 DLX  H40  C29  C30  109.54  3.000
 DLX  C28  C29  C30  112.59  3.000
 DLX  H43  C28  H42  105.94  3.000
 DLX  H43  C28  C27  110.20  3.000
 DLX  H42  C28  C27  109.43  3.000
 DLX  H43  C28  C29  108.83  3.000
 DLX  H42  C28  C29  108.90  3.000
 DLX  C27  C28  C29  113.27  3.000
 DLX  C26  C27  C28  122.90  3.000
 DLX  C26  C27  C44  120.92  3.000
 DLX  C28  C27  C44  116.18  3.000
 DLX  H44  C26  C25  114.90  3.000
 DLX  H44  C26  C27  117.88  3.000
 DLX  C25  C26  C27  127.14  3.000
 DLX  H46  C25  H45  105.95  3.000
 DLX  H46  C25  C24  108.38  3.000
 DLX  H45  C25  C24  109.57  3.000
 DLX  H46  C25  C26  109.36  3.000
 DLX  H45  C25  C26  111.53  3.000
 DLX  C24  C25  C26  111.84  3.000
 DLX  H48  C24  H47  106.30  3.000
 DLX  H48  C24  C23  111.58  3.000
 DLX  H47  C24  C23  109.20  3.000
 DLX  H48  C24  C25  108.84  3.000
 DLX  H47  C24  C25  108.65  3.000
 DLX  C23  C24  C25  112.06  3.000
 DLX  C22  C23  C24  124.30  3.000
 DLX  C22  C23  C45  120.86  3.000
 DLX  C24  C23  C45  114.80  3.000
 DLX  H49  C22  C21  114.52  3.000
 DLX  H49  C22  C23  117.45  3.000
 DLX  C21  C22  C23  128.04  3.000
 DLX  H51  C21  H50  105.74  3.000
 DLX  H51  C21  C20  109.33  3.000
 DLX  H50  C21  C20  109.83  3.000
 DLX  H51  C21  C22  111.29  3.000
 DLX  H50  C21  C22  108.61  3.000
 DLX  C20  C21  C22  111.85  3.000
 DLX  H53  C20  H52  106.44  3.000
 DLX  H53  C20  C19  109.71  3.000
 DLX  H52  C20  C19  109.06  3.000
 DLX  H53  C20  C21  108.90  3.000
 DLX  H52  C20  C21  108.67  3.000
 DLX  C19  C20  C21  113.79  3.000
 DLX  C18  C19  C20  120.17  3.000
 DLX  C18  C19  C46  124.50  3.000
 DLX  C20  C19  C46  115.31  3.000
 DLX  H54  C18  C17  114.03  3.000
 DLX  H54  C18  C19  117.15  3.000
 DLX  C17  C18  C19  128.82  3.000
 DLX  H56  C17  H55  106.15  3.000
 DLX  H56  C17  C16  108.99  3.000
 DLX  H55  C17  C16  107.04  3.000
 DLX  H56  C17  C18  112.15  3.000
 DLX  H55  C17  C18  108.32  3.000
 DLX  C16  C17  C18  113.79  3.000
 DLX  H58  C16  H57  106.46  3.000
 DLX  H58  C16  C15  109.05  3.000
 DLX  H57  C16  C15  109.65  3.000
 DLX  H58  C16  C17  108.10  3.000
 DLX  H57  C16  C17  108.77  3.000
 DLX  C15  C16  C17  114.49  3.000
 DLX  C14  C15  C16  119.85  3.000
 DLX  C14  C15  C47  122.86  3.000
 DLX  C16  C15  C47  117.29  3.000
 DLX  H59  C14  C13  115.46  3.000
 DLX  H59  C14  C15  118.42  3.000
 DLX  C13  C14  C15  126.12  3.000
 DLX  H61  C13  H60  104.88  3.000
 DLX  H61  C13  C05  107.95  3.000
 DLX  H60  C13  C05  108.08  3.000
 DLX  H61  C13  C14  111.58  3.000
 DLX  H60  C13  C14  109.19  3.000
 DLX  C05  C13  C14  114.67  3.000
 DLX  H62  C10  C03  120.04  3.000
 DLX  H62  C10  C09  119.95  3.000
 DLX  C03  C10  C09  120.00  3.000
 DLX  H63  C09  C08  120.04  3.000
 DLX  H63  C09  C10  119.80  3.000
 DLX  C08  C09  C10  120.16  3.000
 DLX  H64  C08  C07  119.82  3.000
 DLX  H64  C08  C09  120.06  3.000
 DLX  C07  C08  C09  120.13  3.000
 DLX  H65  C07  C02  119.99  3.000
 DLX  H65  C07  C08  120.05  3.000
 DLX  C02  C07  C08  119.96  3.000
 DLX  H66  C06  C01  116.12  3.000
 DLX  H66  C06  C05  120.44  3.000
 DLX  C01  C06  C05  123.45  3.000
 DLX  C04  C05  C06  119.81  3.000
 DLX  C06  C05  C13  123.72  3.000
 DLX  C04  C05  C13  116.46  3.000
 DLX  C03  C04  C05  118.44  3.000
 DLX  C03  C04  O12  121.25  3.000
 DLX  C05  C04  O12  120.32  3.000
 DLX  C02  C03  C04  120.60  3.000
 DLX  C02  C03  C10  119.78  3.000
 DLX  C04  C03  C10  119.62  3.000
 DLX  C01  C02  C03  119.88  3.000
 DLX  C01  C02  C07  120.15  3.000
 DLX  C03  C02  C07  119.96  3.000
 DLX  C02  C01  C06  117.82  3.000
 DLX  C02  C01  O11  121.70  3.000
 DLX  C06  C01  O11  120.48  3.000
 DLX  H29  C37  H28  105.53  3.000
 DLX  H29  C37  C36  109.70  3.000
 DLX  H28  C37  C36  108.93  3.000
 DLX  H29  C37  C38  109.53  3.000
 DLX  H28  C37  C38  108.94  3.000
 DLX  C36  C37  C38  113.87  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
 DLX  CONST_01  C07  C02  C03  C10     0.00   0.0  0
 DLX  CONST_02  C07  C08  C09  C10     0.00   0.0  0
 DLX  CONST_03  C02  C03  C10  C09     0.00   0.0  0
 DLX  CONST_04  C02  C07  C08  C09     0.00   0.0  0
 DLX  CONST_05  C03  C10  C09  C08     0.00   0.0  0
 DLX  CONST_06  C03  C02  C07  C08     0.00   0.0  0
 DLX  CONST_07  H64  C08  C09  C10   180.00   0.0  0
 DLX  CONST_08  H65  C07  C08  C09   180.00   0.0  0
 DLX  CONST_09  H62  C10  C09  C08   180.00   0.0  0
 DLX  CONST_10  H63  C09  C08  C07   180.00   0.0  0
 DLX  Var_01    C04  C05  C13  C14   171.63  30.0  3
 DLX  Var_02    C05  C13  C14  C15    94.89  30.0  3
 DLX  Var_03    C13  C14  C15  C47    -2.19   0.0  2
 DLX  Var_04    C17  C18  C19  C46    -0.81   0.0  2
 DLX  Var_05    C21  C22  C23  C45  -179.39   0.0  2
 DLX  Var_06    C25  C26  C27  C44   176.71   0.0  2
 DLX  Var_07    C29  C30  C31  C43  -175.84   0.0  2
 DLX  Var_08    C17  C16  C15  C47    72.39  30.0  1
 DLX  Var_09    C21  C20  C19  C46    66.32  30.0  3
 DLX  Var_10    C25  C24  C23  C45    84.04  30.0  1
 DLX  Var_11    C29  C28  C27  C44   101.38  30.0  1
 DLX  Var_12    C33  C32  C31  C43  -102.05  30.0  2
 DLX  Var_13    C37  C38  C39  C41    62.24  30.0  3
 DLX  Var_14    C36  C37  C38  C39   175.78  30.0  3
 DLX  Var_15    C35  C36  C37  C38   -99.76  30.0  3
 DLX  Var_16    C32  C33  C34  C35    90.34  30.0  3
 DLX  Var_17    C31  C32  C33  C34    58.46  30.0  3
 DLX  Var_18    C28  C29  C30  C31   110.58  30.0  3
 DLX  Var_19    C27  C28  C29  C30   -59.94  30.0  3
 DLX  Var_20    C24  C25  C26  C27  -108.32  30.0  3
 DLX  Var_21    C23  C24  C25  C26    69.69  30.0  3
 DLX  Var_22    C20  C21  C22  C23  -134.29  30.0  1
 DLX  Var_23    C19  C20  C21  C22  -178.29  30.0  3
 DLX  Var_24    C16  C17  C18  C19   121.19  30.0  1
 DLX  Var_25    C15  C16  C17  C18   -73.36  30.0  3
 DLX  Var_26    H22  C40  C39  C41  -177.39  30.0  3
 DLX  Var_27    H19  C41  C39  C40   175.81  30.0  3
 DLX  Var_28    H13  C43  C31  C32   177.10  30.0  3
 DLX  Var_29    H10  C44  C27  C28  -178.67  30.0  3
 DLX  Var_30    H7   C45  C23  C24  -176.68  30.0  3
 DLX  Var_31    H4   C46  C19  C20   174.94  30.0  3
 DLX  Var_32    H1   C47  C15  C16   157.68  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DLX  chir_01  C35  C36  C42  C34  negativ

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
 DLX  plan-1  C13  0.020
 DLX  plan-1  O12  0.020
 DLX  plan-1  O11  0.020
 DLX  plan-1  C10  0.020
 DLX  plan-1  C09  0.020
 DLX  plan-1  C08  0.020
 DLX  plan-1  C07  0.020
 DLX  plan-1  C06  0.020
 DLX  plan-1  C05  0.020
 DLX  plan-1  C04  0.020
 DLX  plan-1  C03  0.020
 DLX  plan-1  C02  0.020
 DLX  plan-1  C01  0.020
 DLX  plan-1  H62  0.020
 DLX  plan-1  H63  0.020
 DLX  plan-1  H64  0.020
 DLX  plan-1  H65  0.020
 DLX  plan-1  H66  0.020
 DLX  plan-2  C47  0.020
 DLX  plan-2  C16  0.020
 DLX  plan-2  C15  0.020
 DLX  plan-2  C14  0.020
 DLX  plan-2  C13  0.020
 DLX  plan-2  H59  0.020
 DLX  plan-3  C43  0.020
 DLX  plan-3  C32  0.020
 DLX  plan-3  C31  0.020
 DLX  plan-3  C30  0.020
 DLX  plan-3  C29  0.020
 DLX  plan-3  H39  0.020
 DLX  plan-4  C44  0.020
 DLX  plan-4  C28  0.020
 DLX  plan-4  C27  0.020
 DLX  plan-4  C26  0.020
 DLX  plan-4  C25  0.020
 DLX  plan-4  H44  0.020
 DLX  plan-5  C46  0.020
 DLX  plan-5  C20  0.020
 DLX  plan-5  C19  0.020
 DLX  plan-5  C18  0.020
 DLX  plan-5  C17  0.020
 DLX  plan-5  H54  0.020
 DLX  plan-6  C45  0.020
 DLX  plan-6  C24  0.020
 DLX  plan-6  C23  0.020
 DLX  plan-6  C22  0.020
 DLX  plan-6  C21  0.020
 DLX  plan-6  H49  0.020

