# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 21:46:08 2022
#   Inital geometry file: a 300 line input string
#   Ligand name: (2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC/C=C\C\C=C/CCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C/C=C\CCCCC
#
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
 DLP  DLP  '(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propyl 2-(trimethylammonio)ethyl phosphate'  ligand  134  54  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DLP
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
 DLP  C1    C  CH2    0  -0.176    0.5413   4.0855   3.0875
 DLP  C2    C  CH1    0  -0.053    1.1050   2.8722   3.8129
 DLP  C3    C  CH2    0  -0.199    0.0714   1.9384   4.3992
 DLP  C4    C  CH2    0  -0.187   -1.3981   4.5257  -1.5302
 DLP  C5    C  CH2    0  -0.342   -2.3403   3.6093  -2.2768
 DLP  C6    C  CH3    0  -0.565   -4.3823   4.5494  -1.2431
 DLP  C7    C  CH3    0  -0.549   -4.4876   2.5776  -2.6542
 DLP  C8    C  CH3    0  -0.567   -3.5253   2.4209  -0.4425
 DLP  C11   C  C      0   0.616   -1.8004   0.6854   3.7051
 DLP  C12   C  CH2    0  -0.597   -2.5870   0.2616   2.4956
 DLP  C13   C  CH2    0  -0.415   -3.7804  -0.6242   2.8109
 DLP  C14   C  CH2    0  -0.420   -4.5082  -1.0664   1.5477
 DLP  C15   C  CH2    0  -0.412   -5.7218  -1.9388   1.8409
 DLP  C16   C  CH2    0  -0.413   -6.4167  -2.4482   0.5848
 DLP  C17   C  CH2    0  -0.415   -7.6524  -3.2841   0.8915
 DLP  C18   C  CH2    0  -0.489   -8.3267  -3.8449  -0.3619
 DLP  C19   C  C1     0  -0.211   -9.5164  -4.6842  -0.0176
 DLP  C20   C  C1     0  -0.206  -10.7862  -4.4986  -0.3751
 DLP  C21   C  CH2    0  -0.572  -11.3449  -3.4274  -1.2687
 DLP  C22   C  C1     0  -0.213  -12.0591  -4.0449  -2.4368
 DLP  C23   C  C1     0  -0.207  -13.3684  -4.0313  -2.6834
 DLP  C24   C  CH2    0  -0.487  -14.4456  -3.3544  -1.8949
 DLP  C25   C  CH2    0  -0.414  -15.3057  -2.4388  -2.7676
 DLP  C26   C  CH2    0  -0.408  -16.3684  -1.6897  -1.9746
 DLP  C27   C  CH2    0  -0.419  -17.2720  -0.8266  -2.8477
 DLP  C28   C  CH3    0  -0.663  -18.2968  -0.0398  -2.0424
 DLP  C32   C  CH2    0  -0.585    3.8623   1.5718   1.7281
 DLP  C33   C  CH2    0  -0.418    5.2785   1.9934   1.3729
 DLP  C34   C  CH2    0  -0.415    5.9230   1.0299   0.3842
 DLP  C35   C  CH2    0  -0.412    7.3438   1.4286   0.0077
 DLP  C36   C  CH2    0  -0.412    7.9862   0.4782  -0.9947
 DLP  C37   C  CH2    0  -0.413    9.4156   0.8635  -1.3514
 DLP  C38   C  CH2    0  -0.489   10.0523  -0.0840  -2.3697
 DLP  C39   C  C1     0  -0.210   11.4498   0.3230  -2.7151
 DLP  C40   C  C1     0  -0.208   12.5752  -0.3533  -2.4901
 DLP  C41   C  CH2    0  -0.575   12.7160  -1.7195  -1.8803
 DLP  C42   C  C1     0  -0.209   13.2067  -2.6992  -2.9087
 DLP  C43   C  C1     0  -0.209   14.3774  -3.3347  -2.9325
 DLP  C44   C  CH2    0  -0.488   15.4752  -3.2740  -1.9171
 DLP  C45   C  CH2    0  -0.414   15.8277  -4.6588  -1.3723
 DLP  C46   C  CH2    0  -0.407   16.9271  -4.6228  -0.3185
 DLP  C47   C  CH2    0  -0.420   17.3237  -6.0064   0.1815
 DLP  C48   C  CH3    0  -0.662   18.3994  -5.9640   1.2580
 DLP  N     N  NT     1  -0.379   -3.6717   3.3017  -1.6378
 DLP  O2    O  O2     0  -0.465    1.9351   2.0911   2.9500
 DLP  O3    O  O2     0  -0.444   -0.7487   1.4174   3.3598
 DLP  O11   O  O      0  -0.455   -2.0753   0.4156   4.8479
 DLP  O31   O  O      0  -0.450    3.6601   3.4961   3.1647
 DLP  O1P   O  O      0  -0.775   -2.2278   4.9064   1.5392
 DLP  O2P   O  OP    -1  -0.788   -0.0344   6.0660   0.7945
 DLP  O3P   O  O2     0  -0.593    0.0381   3.7069   1.8268
 DLP  O4P   O  O2     0  -0.608   -0.8473   3.9181  -0.3848
 DLP  P     P  P      0   1.359   -0.8296   4.8145   0.9990
 DLP  HC11  H  HCH2   0   0.228   -0.2326   4.5234   3.7299
 DLP  HC12  H  HCH2   0   0.236    1.3267   4.8379   2.9771
 DLP  HC2   H  HCH1   0   0.274    1.6817   3.2462   4.6653
 DLP  HC31  H  HCH2   0   0.248   -0.5272   2.4965   5.1231
 DLP  HC32  H  HCH2   0   0.257    0.5689   1.1260   4.9358
 DLP  HC41  H  HCH2   0   0.236   -1.8875   5.4803  -1.3162
 DLP  HC42  H  HCH2   0   0.263   -0.6015   4.7527  -2.2450
 DLP  HC51  H  HCH2   0   0.303   -2.5674   4.0843  -3.2315
 DLP  HC52  H  HCH2   0   0.305   -1.8684   2.6496  -2.4874
 DLP  HC61  H  HCH3   0   0.293   -4.4258   5.2238  -2.0945
 DLP  HC62  H  HCH3   0   0.296   -5.3917   4.2899  -0.9353
 DLP  HC63  H  HCH3   0   0.295   -3.8620   5.0164  -0.4119
 DLP  HC71  H  HCH3   0   0.295   -3.9707   1.6653  -2.9397
 DLP  HC72  H  HCH3   0   0.294   -5.4546   2.3320  -2.2237
 DLP  HC73  H  HCH3   0   0.295   -4.6229   3.2109  -3.5264
 DLP  HC81  H  HCH3   0   0.308   -3.0511   2.9700   0.3630
 DLP  HC82  H  HCH3   0   0.283   -4.5176   2.1041  -0.1309
 DLP  HC83  H  HCH3   0   0.285   -2.9344   1.5508  -0.7158
 DLP  H121  H  HCH2   0   0.273   -1.9063  -0.2371   1.7984
 DLP  H122  H  HCH2   0   0.274   -2.9141   1.1731   1.9859
 DLP  H131  H  HCH2   0   0.225   -4.4756  -0.0902   3.4639
 DLP  H132  H  HCH2   0   0.226   -3.4496  -1.5071   3.3647
 DLP  H141  H  HCH2   0   0.214   -3.8127  -1.6099   0.8989
 DLP  H142  H  HCH2   0   0.210   -4.8292  -0.1864   0.9786
 DLP  H151  H  HCH2   0   0.211   -6.4361  -1.3718   2.4475
 DLP  H152  H  HCH2   0   0.210   -5.4139  -2.7929   2.4543
 DLP  H161  H  HCH2   0   0.210   -5.7100  -3.0422  -0.0052
 DLP  H162  H  HCH2   0   0.210   -6.7012  -1.5995  -0.0470
 DLP  H171  H  HCH2   0   0.217   -8.3744  -2.6786   1.4487
 DLP  H172  H  HCH2   0   0.213   -7.3762  -4.1122   1.5532
 DLP  H181  H  HCH2   0   0.229   -7.5983  -4.4559  -0.9068
 DLP  H182  H  HCH2   0   0.230   -8.5975  -3.0231  -1.0285
 DLP  H19   H  H      0   0.229   -9.3037  -5.5292   0.6330
 DLP  H20   H  H      0   0.234  -11.5231  -5.2032   0.0009
 DLP  H211  H  HCH2   0   0.249  -10.5488  -2.7749  -1.6338
 DLP  H212  H  HCH2   0   0.249  -12.0251  -2.7958  -0.6919
 DLP  H22   H  H      0   0.234  -11.4196  -4.5876  -3.1274
 DLP  H23   H  H      0   0.229  -13.7132  -4.5586  -3.5701
 DLP  H241  H  HCH2   0   0.229  -14.0283  -2.7806  -1.0643
 DLP  H242  H  HCH2   0   0.230  -15.0923  -4.1152  -1.4428
 DLP  H251  H  HCH2   0   0.213  -15.7828  -3.0348  -3.5531
 DLP  H252  H  HCH2   0   0.216  -14.6607  -1.7183  -3.2808
 DLP  H261  H  HCH2   0   0.208  -15.8795  -1.0580  -1.2245
 DLP  H262  H  HCH2   0   0.208  -16.9814  -2.4051  -1.4152
 DLP  H271  H  HCH2   0   0.211  -17.7859  -1.4638  -3.5740
 DLP  H272  H  HCH2   0   0.211  -16.6569  -0.1356  -3.4324
 DLP  H281  H  HCH3   0   0.226  -18.9370   0.5630  -2.6873
 DLP  H282  H  HCH3   0   0.216  -18.9424  -0.7056  -1.4669
 DLP  H283  H  HCH3   0   0.216  -17.8091   0.6356  -1.3365
 DLP  H321  H  HCH2   0   0.274    3.8581   0.5674   2.1636
 DLP  H322  H  HCH2   0   0.273    3.2460   1.5000   0.8264
 DLP  H331  H  HCH2   0   0.225    5.2696   2.9996   0.9453
 DLP  H332  H  HCH2   0   0.225    5.8890   2.0470   2.2782
 DLP  H341  H  HCH2   0   0.212    5.9300   0.0197   0.8080
 DLP  H342  H  HCH2   0   0.212    5.3090   0.9745  -0.5211
 DLP  H351  H  HCH2   0   0.209    7.3383   2.4432  -0.4054
 DLP  H352  H  HCH2   0   0.209    7.9604   1.4727   0.9119
 DLP  H361  H  HCH2   0   0.209    7.9765  -0.5397  -0.5896
 DLP  H362  H  HCH2   0   0.209    7.3786   0.4475  -1.9057
 DLP  H371  H  HCH2   0   0.213    9.4314   1.8853  -1.7455
 DLP  H372  H  HCH2   0   0.216   10.0283   0.8777  -0.4447
 DLP  H381  H  HCH2   0   0.229   10.0213  -1.1055  -1.9851
 DLP  H382  H  HCH2   0   0.229    9.4419  -0.0815  -3.2796
 DLP  H39   H  H      0   0.230   11.5405   1.3011  -3.1818
 DLP  H40   H  H      0   0.234   13.5114   0.1032  -2.7991
 DLP  H411  H  HCH2   0   0.250   13.4065  -1.6660  -1.0351
 DLP  H412  H  HCH2   0   0.249   11.7600  -2.0661  -1.4808
 DLP  H42   H  H      0   0.234   12.5188  -2.8707  -3.7320
 DLP  H43   H  H      0   0.229   14.5678  -3.9975  -3.7734
 DLP  H441  H  HCH2   0   0.230   16.3699  -2.8432  -2.3808
 DLP  H442  H  HCH2   0   0.229   15.2112  -2.6105  -1.0908
 DLP  H451  H  HCH2   0   0.216   14.9300  -5.1182  -0.9470
 DLP  H452  H  HCH2   0   0.212   16.1365  -5.3042  -2.2020
 DLP  H461  H  HCH2   0   0.208   17.8098  -4.1195  -0.7283
 DLP  H462  H  HCH2   0   0.208   16.5962  -4.0111   0.5284
 DLP  H471  H  HCH2   0   0.211   16.4385  -6.5191   0.5705
 DLP  H472  H  HCH2   0   0.211   17.6740  -6.6078  -0.6634
 DLP  H481  H  HCH3   0   0.216   19.3079  -5.4821   0.8921
 DLP  H482  H  HCH3   0   0.216   18.0614  -5.4040   2.1319
 DLP  H483  H  HCH3   0   0.226   18.6701  -6.9657   1.5938
 DLP  C31   C  C      0   0.613    3.1728   2.5033   2.6862

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
 DLP  C1   C2    single  1.522  0.020  1.522
 DLP  C1   O3P   single  1.409  0.020  1.409
 DLP  C1   HC11  single  0.970  0.020  1.090
 DLP  C1   HC12  single  0.970  0.020  1.090
 DLP  C2   C3    single  1.511  0.020  1.511
 DLP  C2   O2    single  1.430  0.020  1.430
 DLP  C2   HC2   single  0.970  0.020  1.090
 DLP  C3   O3    single  1.423  0.020  1.423
 DLP  C3   HC31  single  0.970  0.020  1.090
 DLP  C3   HC32  single  0.970  0.020  1.090
 DLP  C4   C5    single  1.512  0.020  1.512
 DLP  C4   O4P   single  1.409  0.020  1.409
 DLP  C4   HC41  single  0.970  0.020  1.090
 DLP  C4   HC42  single  0.970  0.020  1.090
 DLP  C5   N     single  1.509  0.020  1.509
 DLP  C5   HC51  single  0.970  0.020  1.090
 DLP  C5   HC52  single  0.970  0.020  1.090
 DLP  C6   N     single  1.489  0.020  1.489
 DLP  C6   HC61  single  0.970  0.020  1.090
 DLP  C6   HC62  single  0.970  0.020  1.090
 DLP  C6   HC63  single  0.970  0.020  1.090
 DLP  C7   N     single  1.491  0.020  1.491
 DLP  C7   HC71  single  0.970  0.020  1.090
 DLP  C7   HC72  single  0.970  0.020  1.090
 DLP  C7   HC73  single  0.970  0.020  1.090
 DLP  C8   N     single  1.492  0.020  1.492
 DLP  C8   HC81  single  0.970  0.020  1.090
 DLP  C8   HC82  single  0.970  0.020  1.090
 DLP  C8   HC83  single  0.970  0.020  1.090
 DLP  C11  C12   single  1.504  0.020  1.504
 DLP  C11  O3    single  1.327  0.020  1.327
 DLP  C11  O11   double  1.206  0.020  1.206
 DLP  C12  C13   single  1.519  0.020  1.519
 DLP  C12  H121  single  0.970  0.020  1.090
 DLP  C12  H122  single  0.970  0.020  1.090
 DLP  C13  C14   single  1.523  0.020  1.523
 DLP  C13  H131  single  0.970  0.020  1.090
 DLP  C13  H132  single  0.970  0.020  1.090
 DLP  C14  C15   single  1.523  0.020  1.523
 DLP  C14  H141  single  0.970  0.020  1.090
 DLP  C14  H142  single  0.970  0.020  1.090
 DLP  C15  C16   single  1.523  0.020  1.523
 DLP  C15  H151  single  0.970  0.020  1.090
 DLP  C15  H152  single  0.970  0.020  1.090
 DLP  C16  C17   single  1.523  0.020  1.523
 DLP  C16  H161  single  0.970  0.020  1.090
 DLP  C16  H162  single  0.970  0.020  1.090
 DLP  C17  C18   single  1.530  0.020  1.530
 DLP  C17  H171  single  0.970  0.020  1.090
 DLP  C17  H172  single  0.970  0.020  1.090
 DLP  C18  C19   single  1.496  0.020  1.496
 DLP  C18  H181  single  0.970  0.020  1.090
 DLP  C18  H182  single  0.970  0.020  1.090
 DLP  C19  C20   double  1.332  0.020  1.332
 DLP  C19  H19   single  0.930  0.020  1.080
 DLP  C20  C21   single  1.503  0.020  1.503
 DLP  C20  H20   single  0.930  0.020  1.080
 DLP  C21  C22   single  1.502  0.020  1.502
 DLP  C21  H211  single  0.970  0.020  1.090
 DLP  C21  H212  single  0.970  0.020  1.090
 DLP  C22  C23   double  1.332  0.020  1.332
 DLP  C22  H22   single  0.930  0.020  1.080
 DLP  C23  C24   single  1.497  0.020  1.497
 DLP  C23  H23   single  0.930  0.020  1.080
 DLP  C24  C25   single  1.530  0.020  1.530
 DLP  C24  H241  single  0.970  0.020  1.090
 DLP  C24  H242  single  0.970  0.020  1.090
 DLP  C25  C26   single  1.523  0.020  1.523
 DLP  C25  H251  single  0.970  0.020  1.090
 DLP  C25  H252  single  0.970  0.020  1.090
 DLP  C26  C27   single  1.524  0.020  1.524
 DLP  C26  H261  single  0.970  0.020  1.090
 DLP  C26  H262  single  0.970  0.020  1.090
 DLP  C27  C28   single  1.522  0.020  1.522
 DLP  C27  H271  single  0.970  0.020  1.090
 DLP  C27  H272  single  0.970  0.020  1.090
 DLP  C28  H281  single  0.970  0.020  1.090
 DLP  C28  H282  single  0.970  0.020  1.090
 DLP  C28  H283  single  0.970  0.020  1.090
 DLP  C31  C32   single  1.504  0.020  1.504
 DLP  C31  O2    single  1.331  0.020  1.331
 DLP  C31  O31   double  1.205  0.020  1.205
 DLP  C32  C33   single  1.520  0.020  1.520
 DLP  C32  H321  single  0.970  0.020  1.090
 DLP  C32  H322  single  0.970  0.020  1.090
 DLP  C33  C34   single  1.524  0.020  1.524
 DLP  C33  H331  single  0.970  0.020  1.090
 DLP  C33  H332  single  0.970  0.020  1.090
 DLP  C34  C35   single  1.523  0.020  1.523
 DLP  C34  H341  single  0.970  0.020  1.090
 DLP  C34  H342  single  0.970  0.020  1.090
 DLP  C35  C36   single  1.523  0.020  1.523
 DLP  C35  H351  single  0.970  0.020  1.090
 DLP  C35  H352  single  0.970  0.020  1.090
 DLP  C36  C37   single  1.523  0.020  1.523
 DLP  C36  H361  single  0.970  0.020  1.090
 DLP  C36  H362  single  0.970  0.020  1.090
 DLP  C37  C38   single  1.530  0.020  1.530
 DLP  C37  H371  single  0.970  0.020  1.090
 DLP  C37  H372  single  0.970  0.020  1.090
 DLP  C38  C39   single  1.496  0.020  1.496
 DLP  C38  H381  single  0.970  0.020  1.090
 DLP  C38  H382  single  0.970  0.020  1.090
 DLP  C39  C40   double  1.332  0.020  1.332
 DLP  C39  H39   single  0.930  0.020  1.080
 DLP  C40  C41   single  1.503  0.020  1.503
 DLP  C40  H40   single  0.930  0.020  1.080
 DLP  C41  C42   single  1.503  0.020  1.503
 DLP  C41  H411  single  0.970  0.020  1.090
 DLP  C41  H412  single  0.970  0.020  1.090
 DLP  C42  C43   double  1.332  0.020  1.332
 DLP  C42  H42   single  0.930  0.020  1.080
 DLP  C43  C44   single  1.497  0.020  1.497
 DLP  C43  H43   single  0.930  0.020  1.080
 DLP  C44  C45   single  1.529  0.020  1.529
 DLP  C44  H441  single  0.970  0.020  1.090
 DLP  C44  H442  single  0.970  0.020  1.090
 DLP  C45  C46   single  1.523  0.020  1.523
 DLP  C45  H451  single  0.970  0.020  1.090
 DLP  C45  H452  single  0.970  0.020  1.090
 DLP  C46  C47   single  1.524  0.020  1.524
 DLP  C46  H461  single  0.970  0.020  1.090
 DLP  C46  H462  single  0.970  0.020  1.090
 DLP  C47  C48   single  1.522  0.020  1.522
 DLP  C47  H471  single  0.970  0.020  1.090
 DLP  C47  H472  single  0.970  0.020  1.090
 DLP  C48  H481  single  0.970  0.020  1.090
 DLP  C48  H482  single  0.970  0.020  1.090
 DLP  C48  H483  single  0.970  0.020  1.090
 DLP  O1P  P     deloc   1.502  0.020  1.502
 DLP  O2P  P     deloc   1.497  0.020  1.497
 DLP  O3P  P     single  1.632  0.020  1.632
 DLP  O4P  P     single  1.649  0.020  1.649

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
 DLP  HC12  C1   HC11  106.94  3.000
 DLP  HC12  C1   O3P   110.55  3.000
 DLP  HC11  C1   O3P   112.28  3.000
 DLP  HC12  C1   C2    109.31  3.000
 DLP  HC11  C1   C2    107.49  3.000
 DLP  O3P   C1   C2    110.15  3.000
 DLP  HC2   C2   O2    110.53  3.000
 DLP  HC2   C2   C3    105.61  3.000
 DLP  O2    C2   C3    107.08  3.000
 DLP  HC2   C2   C1    107.09  3.000
 DLP  O2    C2   C1    111.29  3.000
 DLP  C3    C2   C1    115.10  3.000
 DLP  HC32  C3   HC31  107.68  3.000
 DLP  HC32  C3   O3    110.41  3.000
 DLP  HC31  C3   O3    110.81  3.000
 DLP  HC32  C3   C2    109.78  3.000
 DLP  HC31  C3   C2    108.43  3.000
 DLP  O3    C3   C2    109.69  3.000
 DLP  HC42  C4   HC41  105.82  3.000
 DLP  HC42  C4   O4P   109.64  3.000
 DLP  HC41  C4   O4P   113.09  3.000
 DLP  HC42  C4   C5    104.88  3.000
 DLP  HC41  C4   C5    110.29  3.000
 DLP  O4P   C4   C5    112.57  3.000
 DLP  HC52  C5   HC51  107.73  3.000
 DLP  HC52  C5   N     106.52  3.000
 DLP  HC51  C5   N     106.02  3.000
 DLP  HC52  C5   C4    111.06  3.000
 DLP  HC51  C5   C4    107.35  3.000
 DLP  N     C5   C4    117.68  3.000
 DLP  HC63  C6   HC62  109.32  3.000
 DLP  HC63  C6   HC61  110.60  3.000
 DLP  HC62  C6   HC61  109.44  3.000
 DLP  HC63  C6   N     109.54  3.000
 DLP  HC62  C6   N     108.56  3.000
 DLP  HC61  C6   N     109.35  3.000
 DLP  HC73  C7   HC72  109.82  3.000
 DLP  HC73  C7   HC71  109.73  3.000
 DLP  HC72  C7   HC71  109.74  3.000
 DLP  HC73  C7   N     109.41  3.000
 DLP  HC72  C7   N     109.07  3.000
 DLP  HC71  C7   N     109.05  3.000
 DLP  HC83  C8   HC82  109.57  3.000
 DLP  HC83  C8   HC81  110.77  3.000
 DLP  HC82  C8   HC81  109.50  3.000
 DLP  HC83  C8   N     108.94  3.000
 DLP  HC82  C8   N     108.19  3.000
 DLP  HC81  C8   N     109.83  3.000
 DLP  O11   C11  O3    123.41  3.000
 DLP  O11   C11  C12   125.44  3.000
 DLP  O3    C11  C12   111.14  3.000
 DLP  H122  C12  H121  105.59  3.000
 DLP  H122  C12  C13   110.34  3.000
 DLP  H121  C12  C13   110.79  3.000
 DLP  H122  C12  C11   107.23  3.000
 DLP  H121  C12  C11   108.38  3.000
 DLP  C13   C12  C11   114.10  3.000
 DLP  H132  C13  H131  106.52  3.000
 DLP  H132  C13  C14   109.28  3.000
 DLP  H131  C13  C14   109.47  3.000
 DLP  H132  C13  C12   109.77  3.000
 DLP  H131  C13  C12   109.80  3.000
 DLP  C14   C13  C12   111.86  3.000
 DLP  H142  C14  H141  106.07  3.000
 DLP  H142  C14  C15   109.05  3.000
 DLP  H141  C14  C15   109.62  3.000
 DLP  H142  C14  C13   109.72  3.000
 DLP  H141  C14  C13   109.38  3.000
 DLP  C15   C14  C13   112.78  3.000
 DLP  H152  C15  H151  106.06  3.000
 DLP  H152  C15  C16   109.22  3.000
 DLP  H151  C15  C16   109.41  3.000
 DLP  H152  C15  C14   109.29  3.000
 DLP  H151  C15  C14   109.25  3.000
 DLP  C16   C15  C14   113.35  3.000
 DLP  H162  C16  H161  106.08  3.000
 DLP  H162  C16  C17   109.31  3.000
 DLP  H161  C16  C17   109.53  3.000
 DLP  H162  C16  C15   109.57  3.000
 DLP  H161  C16  C15   109.33  3.000
 DLP  C17   C16  C15   112.81  3.000
 DLP  H172  C17  H171  106.08  3.000
 DLP  H172  C17  C18   109.21  3.000
 DLP  H171  C17  C18   109.21  3.000
 DLP  H172  C17  C16   109.39  3.000
 DLP  H171  C17  C16   109.51  3.000
 DLP  C18   C17  C16   113.19  3.000
 DLP  H182  C18  H181  106.31  3.000
 DLP  H182  C18  C19   111.43  3.000
 DLP  H181  C18  C19   109.28  3.000
 DLP  H182  C18  C17   109.48  3.000
 DLP  H181  C18  C17   108.59  3.000
 DLP  C19   C18  C17   111.57  3.000
 DLP  H19   C19  C20   117.08  3.000
 DLP  H19   C19  C18   114.71  3.000
 DLP  C20   C19  C18   128.17  3.000
 DLP  H20   C20  C21   114.57  3.000
 DLP  H20   C20  C19   117.59  3.000
 DLP  C21   C20  C19   127.83  3.000
 DLP  H212  C21  H211  106.55  3.000
 DLP  H212  C21  C22   110.62  3.000
 DLP  H211  C21  C22   109.40  3.000
 DLP  H212  C21  C20   109.25  3.000
 DLP  H211  C21  C20   110.71  3.000
 DLP  C22   C21  C20   110.26  3.000
 DLP  H22   C22  C23   117.77  3.000
 DLP  H22   C22  C21   114.82  3.000
 DLP  C23   C22  C21   127.37  3.000
 DLP  H23   C23  C24   114.87  3.000
 DLP  H23   C23  C22   117.22  3.000
 DLP  C24   C23  C22   127.90  3.000
 DLP  H242  C24  H241  106.04  3.000
 DLP  H242  C24  C25   108.61  3.000
 DLP  H241  C24  C25   109.53  3.000
 DLP  H242  C24  C23   109.15  3.000
 DLP  H241  C24  C23   111.30  3.000
 DLP  C25   C24  C23   112.01  3.000
 DLP  H252  C25  H251  106.17  3.000
 DLP  H252  C25  C26   109.36  3.000
 DLP  H251  C25  C26   109.70  3.000
 DLP  H252  C25  C24   109.27  3.000
 DLP  H251  C25  C24   109.17  3.000
 DLP  C26   C25  C24   112.93  3.000
 DLP  H262  C26  H261  106.05  3.000
 DLP  H262  C26  C27   109.30  3.000
 DLP  H261  C26  C27   109.28  3.000
 DLP  H262  C26  C25   109.58  3.000
 DLP  H261  C26  C25   109.19  3.000
 DLP  C27   C26  C25   113.20  3.000
 DLP  H272  C27  H271  106.08  3.000
 DLP  H272  C27  C28   109.55  3.000
 DLP  H271  C27  C28   109.63  3.000
 DLP  H272  C27  C26   109.29  3.000
 DLP  H271  C27  C26   109.20  3.000
 DLP  C28   C27  C26   112.87  3.000
 DLP  H283  C28  H282  107.49  3.000
 DLP  H283  C28  H281  107.62  3.000
 DLP  H282  C28  H281  107.56  3.000
 DLP  H283  C28  C27   111.16  3.000
 DLP  H282  C28  C27   111.21  3.000
 DLP  H281  C28  C27   111.59  3.000
 DLP  H322  C32  H321  105.39  3.000
 DLP  H322  C32  C33   110.51  3.000
 DLP  H321  C32  C33   110.56  3.000
 DLP  H322  C32  C31   107.90  3.000
 DLP  H321  C32  C31   108.25  3.000
 DLP  C33   C32  C31   113.85  3.000
 DLP  H332  C33  H331  106.46  3.000
 DLP  H332  C33  C34   109.40  3.000
 DLP  H331  C33  C34   109.37  3.000
 DLP  H332  C33  C32   109.91  3.000
 DLP  H331  C33  C32   109.82  3.000
 DLP  C34   C33  C32   111.74  3.000
 DLP  H342  C34  H341  106.06  3.000
 DLP  H342  C34  C35   109.38  3.000
 DLP  H341  C34  C35   109.34  3.000
 DLP  H342  C34  C33   109.34  3.000
 DLP  H341  C34  C33   109.56  3.000
 DLP  C35   C34  C33   112.92  3.000
 DLP  H352  C35  H351  106.07  3.000
 DLP  H352  C35  C36   109.33  3.000
 DLP  H351  C35  C36   109.38  3.000
 DLP  H352  C35  C34   109.37  3.000
 DLP  H351  C35  C34   109.33  3.000
 DLP  C36   C35  C34   113.12  3.000
 DLP  H362  C36  H361  106.06  3.000
 DLP  H362  C36  C37   109.45  3.000
 DLP  H361  C36  C37   109.27  3.000
 DLP  H362  C36  C35   109.32  3.000
 DLP  H361  C36  C35   109.43  3.000
 DLP  C37   C36  C35   113.08  3.000
 DLP  H372  C37  H371  106.14  3.000
 DLP  H372  C37  C38   109.06  3.000
 DLP  H371  C37  C38   109.41  3.000
 DLP  H372  C37  C36   109.56  3.000
 DLP  H371  C37  C36   109.50  3.000
 DLP  C38   C37  C36   112.95  3.000
 DLP  H382  C38  H381  106.19  3.000
 DLP  H382  C38  C39   109.15  3.000
 DLP  H381  C38  C39   111.24  3.000
 DLP  H382  C38  C37   108.64  3.000
 DLP  H381  C38  C37   109.46  3.000
 DLP  C39   C38  C37   111.97  3.000
 DLP  H39   C39  C40   117.30  3.000
 DLP  H39   C39  C38   114.94  3.000
 DLP  C40   C39  C38   127.74  3.000
 DLP  H40   C40  C41   114.62  3.000
 DLP  H40   C40  C39   117.82  3.000
 DLP  C41   C40  C39   127.53  3.000
 DLP  H412  C41  H411  106.60  3.000
 DLP  H412  C41  C42   109.22  3.000
 DLP  H411  C41  C42   110.79  3.000
 DLP  H412  C41  C40   110.78  3.000
 DLP  H411  C41  C40   109.18  3.000
 DLP  C42   C41  C40   110.22  3.000
 DLP  H42   C42  C43   117.87  3.000
 DLP  H42   C42  C41   114.51  3.000
 DLP  C43   C42  C41   127.60  3.000
 DLP  H43   C43  C44   114.89  3.000
 DLP  H43   C43  C42   117.28  3.000
 DLP  C44   C43  C42   127.82  3.000
 DLP  H442  C44  H441  106.18  3.000
 DLP  H442  C44  C45   109.65  3.000
 DLP  H441  C44  C45   108.57  3.000
 DLP  H442  C44  C43   111.13  3.000
 DLP  H441  C44  C43   109.13  3.000
 DLP  C45   C44  C43   111.97  3.000
 DLP  H452  C45  H451  106.15  3.000
 DLP  H452  C45  C46   109.54  3.000
 DLP  H451  C45  C46   109.46  3.000
 DLP  H452  C45  C44   109.18  3.000
 DLP  H451  C45  C44   109.24  3.000
 DLP  C46   C45  C44   113.04  3.000
 DLP  H462  C46  H461  106.02  3.000
 DLP  H462  C46  C47   109.38  3.000
 DLP  H461  C46  C47   109.28  3.000
 DLP  H462  C46  C45   109.26  3.000
 DLP  H461  C46  C45   109.49  3.000
 DLP  C47   C46  C45   113.17  3.000
 DLP  H472  C47  H471  106.01  3.000
 DLP  H472  C47  C48   109.57  3.000
 DLP  H471  C47  C48   109.46  3.000
 DLP  H472  C47  C46   109.20  3.000
 DLP  H471  C47  C46   109.36  3.000
 DLP  C48   C47  C46   113.00  3.000
 DLP  H483  C48  H482  107.55  3.000
 DLP  H483  C48  H481  107.59  3.000
 DLP  H482  C48  H481  107.43  3.000
 DLP  H483  C48  C47   111.57  3.000
 DLP  H482  C48  C47   111.20  3.000
 DLP  H481  C48  C47   111.30  3.000
 DLP  C8    N    C7    108.25  3.000
 DLP  C8    N    C6    109.22  3.000
 DLP  C7    N    C6    109.05  3.000
 DLP  C8    N    C5    111.91  3.000
 DLP  C7    N    C5    107.05  3.000
 DLP  C6    N    C5    111.26  3.000
 DLP  C31   O2   C2    119.36  3.000
 DLP  C11   O3   C3    117.95  3.000
 DLP  P     O3P  C1    117.46  3.000
 DLP  P     O4P  C4    116.88  3.000
 DLP  O4P   P    O3P    93.58  3.000
 DLP  O4P   P    O2P   110.22  3.000
 DLP  O3P   P    O2P   110.74  3.000
 DLP  O4P   P    O1P   108.97  3.000
 DLP  O3P   P    O1P   110.73  3.000
 DLP  O2P   P    O1P   119.51  3.000
 DLP  O31   C31  O2    123.54  3.000
 DLP  O31   C31  C32   125.31  3.000
 DLP  O2    C31  C32   111.15  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
 DLP  Var_01  C21   C20  C19  C18     2.89   0.0  2
 DLP  Var_02  C24   C23  C22  C21     2.75   0.0  2
 DLP  Var_03  C41   C40  C39  C38     2.60   0.0  2
 DLP  Var_04  C44   C43  C42  C41     2.55   0.0  2
 DLP  Var_05  O1P   P    O3P  C1    -78.25  30.0  3
 DLP  Var_06  C32   C31  O2   C2   -178.13  30.0  2
 DLP  Var_07  C12   C11  O3   C3    177.71  30.0  2
 DLP  Var_08  C6    N    C5   C4     51.85  30.0  3
 DLP  Var_09  C14   C13  C12  C11  -177.81  30.0  3
 DLP  Var_10  C15   C14  C13  C12  -179.12  30.0  3
 DLP  Var_11  O3    C11  C12  C13   177.89  30.0  2
 DLP  Var_12  C16   C15  C14  C13  -176.99  30.0  3
 DLP  Var_13  C17   C16  C15  C14  -178.27  30.0  3
 DLP  Var_14  C18   C17  C16  C15  -177.80  30.0  3
 DLP  Var_15  C19   C18  C17  C16   178.71  30.0  3
 DLP  Var_16  C20   C19  C18  C17   119.66  30.0  3
 DLP  Var_17  C22   C21  C20  C19   121.97  30.0  3
 DLP  Var_18  C23   C22  C21  C20   111.44  30.0  3
 DLP  Var_19  C25   C24  C23  C22   126.39  30.0  3
 DLP  Var_20  C26   C25  C24  C23  -177.35  30.0  3
 DLP  Var_21  C27   C26  C25  C24  -177.24  30.0  3
 DLP  Var_22  C28   C27  C26  C25  -177.79  30.0  3
 DLP  Var_23  C34   C33  C32  C31  -179.10  30.0  3
 DLP  Var_24  C35   C34  C33  C32   179.91  30.0  3
 DLP  Var_25  O2    C31  C32  C33   179.42  30.0  2
 DLP  Var_26  C36   C35  C34  C33  -179.25  30.0  3
 DLP  Var_27  C37   C36  C35  C34  -178.96  30.0  3
 DLP  Var_28  C38   C37  C36  C35  -179.37  30.0  3
 DLP  Var_29  C39   C38  C37  C36   179.39  30.0  3
 DLP  Var_30  C40   C39  C38  C37   116.28  30.0  3
 DLP  Var_31  C42   C41  C40  C39   112.16  30.0  3
 DLP  Var_32  C43   C42  C41  C40   113.62  30.0  3
 DLP  Var_33  C45   C44  C43  C42   122.97  30.0  3
 DLP  Var_34  C46   C45  C44  C43  -179.02  30.0  3
 DLP  Var_35  C47   C46  C45  C44  -177.44  30.0  3
 DLP  Var_36  C48   C47  C46  C45  -178.64  30.0  3
 DLP  Var_37  O4P   C4   C5   N      71.05  30.0  1
 DLP  Var_38  HC61  C6   N    C5     51.85  30.0  3
 DLP  Var_39  HC71  C7   N    C5     59.71  30.0  3
 DLP  Var_40  HC81  C8   N    C5     69.81  30.0  3
 DLP  Var_41  HC31  C3   O3   C11   -53.50  30.0  2
 DLP  Var_42  H281  C28  C27  C26  -179.50  30.0  3
 DLP  Var_43  H481  C48  C47  C46   -59.43  30.0  3
 DLP  Var_44  HC11  C1   O3P  P      50.36  30.0  2

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
 DLP  chir_01  C2  C1  C3  O2  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
 DLP  plan-1  C11  0.020
 DLP  plan-1  C12  0.020
 DLP  plan-1  O3   0.020
 DLP  plan-1  O11  0.020
 DLP  plan-2  C18  0.020
 DLP  plan-2  C19  0.020
 DLP  plan-2  C20  0.020
 DLP  plan-2  C21  0.020
 DLP  plan-2  H19  0.020
 DLP  plan-2  H20  0.020
 DLP  plan-3  C21  0.020
 DLP  plan-3  C22  0.020
 DLP  plan-3  C23  0.020
 DLP  plan-3  C24  0.020
 DLP  plan-3  H22  0.020
 DLP  plan-3  H23  0.020
 DLP  plan-4  C32  0.020
 DLP  plan-4  O2   0.020
 DLP  plan-4  O31  0.020
 DLP  plan-4  C31  0.020
 DLP  plan-5  C38  0.020
 DLP  plan-5  C39  0.020
 DLP  plan-5  C40  0.020
 DLP  plan-5  C41  0.020
 DLP  plan-5  H39  0.020
 DLP  plan-5  H40  0.020
 DLP  plan-6  C41  0.020
 DLP  plan-6  C42  0.020
 DLP  plan-6  C43  0.020
 DLP  plan-6  C44  0.020
 DLP  plan-6  H42  0.020
 DLP  plan-6  H43  0.020

