# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 07:01:02 2020
#   Inital geometry file: a 276 line input string
#   Ligand name: (2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(6Z)-hexadec-6-enoyloxy]propyl (8E)-octadec-8-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCC/C=C/CCCCCCC(=O)OC[C@@H](CO[P@@](O)(=O)OC[C@H](O)CO)OC(=O)CCCC\C=C/CCCCCCCCC
#
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
 P6L  P6L  '(2S)-3-{[(R)-{[(2R)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-2-[(6Z)-hexadec-6-enoyloxy]propyl (8E)-octadec-8-enoate'  ligand  125  51  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P6L
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
 P6L  C1    C  CH2    0  -0.165    2.4751  -3.6009  -1.6327
 P6L  C2    C  CH1    0  -0.036    3.5546  -2.8037  -0.9200
 P6L  O3    O  OH1    0  -0.641    3.8849  -1.6157  -1.6010
 P6L  O4    O  O2     0  -0.466   -3.0103  -0.2572  -1.9022
 P6L  C5    C  CH1    0  -0.058   -2.5853  -0.7488  -3.1779
 P6L  C6    C  CH2    0  -0.192   -1.6113   0.2615  -3.7422
 P6L  C7    C  CH2    0  -0.163   -2.0633  -2.1709  -3.1014
 P6L  O8    O  O2     0  -0.443   -0.5240   0.4368  -2.8420
 P6L  O9    O  O2     0  -0.601   -1.0008  -2.2680  -2.1841
 P6L  O10   O  O      0  -0.805    0.0438  -4.1785  -3.5603
 P6L  P11   P  P      0   1.338   -0.0657  -3.6134  -2.1762
 P6L  O12   O  O2     0  -0.603    1.3126  -2.8121  -1.7770
 P6L  O13   O  OP    -1  -0.793   -0.4692  -4.5017  -1.0384
 P6L  O15   O  O      0  -0.449   -4.9955  -1.2735  -2.0605
 P6L  C16   C  C      0   0.608    0.5432   1.0971  -3.2735
 P6L  O17   O  O      0  -0.461    0.6173   1.5859  -4.3747
 P6L  C18   C  CH2    0  -0.584   -4.5478   0.1809  -0.1918
 P6L  C19   C  CH2    0  -0.420   -5.8875  -0.1971   0.4189
 P6L  C20   C  CH2    0  -0.417   -6.2458   0.6965   1.5996
 P6L  C21   C  CH2    0  -0.491   -7.5866   0.3127   2.2272
 P6L  C22   C  C1     0  -0.210   -7.9787   1.2292   3.3438
 P6L  C23   C  C1     0  -0.216   -9.0590   2.0070   3.4124
 P6L  C24   C  CH2    0  -0.489  -10.1584   2.1244   2.4034
 P6L  C25   C  CH2    0  -0.411  -11.4852   1.5639   2.9191
 P6L  C26   C  CH2    0  -0.413  -12.6026   1.6561   1.8875
 P6L  C27   C  CH2    0  -0.599    1.6239   1.1336  -2.2301
 P6L  C28   C  CH2    0  -0.415    2.7869   2.0445  -2.5908
 P6L  C29   C  CH2    0  -0.424    3.8601   2.0596  -1.5100
 P6L  C30   C  CH2    0  -0.413    5.0183   2.9922  -1.8420
 P6L  C31   C  CH2    0  -0.414    6.1255   2.9647  -0.7970
 P6L  C32   C  CH2    0  -0.480    7.2510   3.9567  -1.0935
 P6L  C33   C  C1     0  -0.212    8.3407   3.9079  -0.0695
 P6L  C34   C  C1     0  -0.211    9.6220   3.6594  -0.3257
 P6L  C35   C  CH2    0  -0.479   10.7109   3.5755   0.6969
 P6L  C36   C  CH2    0  -0.416   11.4632   2.2460   0.6343
 P6L  C37   C  CH2    0  -0.412  -13.9345   1.1126   2.3888
 P6L  C38   C  CH2    0  -0.413   12.5851   2.1442   1.6593
 P6L  C39   C  CH2    0  -0.412   13.3750   0.8458   1.5514
 P6L  C40   C  CH2    0  -0.411   14.4891   0.7298   2.5840
 P6L  C41   C  CH2    0  -0.411   15.2974  -0.5554   2.4552
 P6L  C42   C  CH2    0  -0.406   16.4081  -0.6733   3.4912
 P6L  C43   C  CH2    0  -0.419   17.2277  -1.9512   3.3585
 P6L  C44   C  CH3    0  -0.663   18.3304  -2.0543   4.4031
 P6L  C45   C  CH2    0  -0.411  -15.0362   1.1660   1.3374
 P6L  C46   C  CH2    0  -0.411  -16.3734   0.6297   1.8329
 P6L  C47   C  CH2    0  -0.406  -17.4660   0.6669   0.7716
 P6L  C48   C  CH2    0  -0.419  -18.8043   0.1264   1.2599
 P6L  C49   C  CH3    0  -0.662  -19.8845   0.1613   0.1876
 P6L  C50   C  CH2    0  -0.162    4.7692  -3.6903  -0.6925
 P6L  O51   O  OH1    0  -0.668    5.7265  -2.9767   0.0515
 P6L  H11   H  HCH2   0   0.210    2.2698  -4.5092  -1.0539
 P6L  H12   H  HCH2   0   0.207    2.8470  -3.9249  -2.6145
 P6L  H2    H  HCH1   0   0.230    3.1666  -2.4891   0.0545
 P6L  HO3   H  HOH1   0   0.442    4.1854  -1.8390  -2.4889
 P6L  H5    H  HCH1   0   0.270   -3.4305  -0.7688  -3.8738
 P6L  H61   H  HCH2   0   0.255   -2.1190   1.2162  -3.9036
 P6L  H62   H  HCH2   0   0.245   -1.2665  -0.0986  -4.7144
 P6L  H71   H  HCH2   0   0.227   -2.8865  -2.8373  -2.8221
 P6L  H72   H  HCH2   0   0.225   -1.7551  -2.4535  -4.1131
 P6L  H181  H  HCH2   0   0.275   -3.7337   0.0141   0.5193
 P6L  H182  H  HCH2   0   0.275   -4.5232   1.2533  -0.4152
 P6L  H191  H  HCH2   0   0.227   -6.6736  -0.1198  -0.3361
 P6L  H192  H  HCH2   0   0.228   -5.8680  -1.2425   0.7398
 P6L  H201  H  HCH2   0   0.219   -5.4587   0.6506   2.3594
 P6L  H202  H  HCH2   0   0.221   -6.2881   1.7378   1.2647
 P6L  H211  H  HCH2   0   0.230   -8.3527   0.2877   1.4490
 P6L  H212  H  HCH2   0   0.230   -7.5113  -0.7102   2.6128
 P6L  H22   H  H      0   0.227   -7.2826   1.2596   4.1786
 P6L  H23   H  H      0   0.227   -9.1837   2.6154   4.3050
 P6L  H241  H  HCH2   0   0.227  -10.2984   3.1804   2.1482
 P6L  H242  H  HCH2   0   0.228   -9.8922   1.6185   1.4730
 P6L  H251  H  HCH2   0   0.215  -11.3419   0.5183   3.2092
 P6L  H252  H  HCH2   0   0.213  -11.7799   2.0966   3.8296
 P6L  H261  H  HCH2   0   0.208  -12.7294   2.7003   1.5812
 P6L  H262  H  HCH2   0   0.208  -12.3038   1.1105   0.9854
 P6L  H271  H  HCH2   0   0.292    1.9733   0.1066  -2.0743
 P6L  H272  H  HCH2   0   0.262    1.1784   1.4373  -1.2778
 P6L  H281  H  HCH2   0   0.219    2.4219   3.0623  -2.7562
 P6L  H282  H  HCH2   0   0.220    3.2312   1.7202  -3.5354
 P6L  H291  H  HCH2   0   0.222    4.2354   1.0428  -1.3595
 P6L  H292  H  HCH2   0   0.208    3.4162   2.3652  -0.5561
 P6L  H301  H  HCH2   0   0.209    4.6404   4.0153  -1.9468
 P6L  H302  H  HCH2   0   0.209    5.4359   2.7221  -2.8182
 P6L  H311  H  HCH2   0   0.215    6.5419   1.9544  -0.7315
 P6L  H312  H  HCH2   0   0.212    5.7040   3.1854   0.1895
 P6L  H321  H  HCH2   0   0.224    6.8229   4.9654  -1.1289
 P6L  H322  H  HCH2   0   0.225    7.6657   3.7621  -2.0871
 P6L  H33   H  H      0   0.224    8.0357   4.0792   0.9618
 P6L  H34   H  H      0   0.224    9.9249   3.4841  -1.3572
 P6L  H351  H  HCH2   0   0.225   10.2965   3.7238   1.6987
 P6L  H352  H  HCH2   0   0.224   11.4296   4.3878   0.5366
 P6L  H361  H  HCH2   0   0.212   11.8774   2.1168  -0.3717
 P6L  H362  H  HCH2   0   0.215   10.7578   1.4220   0.7802
 P6L  H371  H  HCH2   0   0.206  -13.8024   0.0770   2.7209
 P6L  H372  H  HCH2   0   0.207  -14.2478   1.6768   3.2744
 P6L  H381  H  HCH2   0   0.209   12.1656   2.2342   2.6676
 P6L  H382  H  HCH2   0   0.208   13.2658   2.9940   1.5379
 P6L  H391  H  HCH2   0   0.206   13.8034   0.7674   0.5458
 P6L  H392  H  HCH2   0   0.207   12.6937  -0.0057   1.6565
 P6L  H401  H  HCH2   0   0.206   14.0589   0.7897   3.5901
 P6L  H402  H  HCH2   0   0.206   15.1601   1.5908   2.4907
 P6L  H411  H  HCH2   0   0.206   15.7311  -0.6112   1.4503
 P6L  H412  H  HCH2   0   0.206   14.6271  -1.4176   2.5430
 P6L  H421  H  HCH2   0   0.205   15.9734  -0.6250   4.4961
 P6L  H422  H  HCH2   0   0.205   17.0735   0.1934   3.4088
 P6L  H431  H  HCH2   0   0.210   17.6653  -1.9978   2.3563
 P6L  H432  H  HCH2   0   0.210   16.5636  -2.8176   3.4383
 P6L  H441  H  HCH3   0   0.215   17.9169  -2.0417   5.4134
 P6L  H442  H  HCH3   0   0.225   18.9054  -2.9747   4.2944
 P6L  H443  H  HCH3   0   0.216   19.0263  -1.2175   4.3230
 P6L  H451  H  HCH2   0   0.206  -15.1639   2.2001   0.9987
 P6L  H452  H  HCH2   0   0.206  -14.7213   0.5964   0.4558
 P6L  H461  H  HCH2   0   0.205  -16.2439  -0.4008   2.1820
 P6L  H462  H  HCH2   0   0.206  -16.6951   1.2066   2.7073
 P6L  H471  H  HCH2   0   0.205  -17.5978   1.6971   0.4224
 P6L  H472  H  HCH2   0   0.205  -17.1412   0.0916  -0.1028
 P6L  H481  H  HCH2   0   0.209  -18.6728  -0.9020   1.6109
 P6L  H482  H  HCH2   0   0.210  -19.1314   0.7029   2.1310
 P6L  H491  H  HCH3   0   0.225  -20.8265  -0.2500   0.5519
 P6L  H492  H  HCH3   0   0.216  -20.0781   1.1821  -0.1472
 P6L  H493  H  HCH3   0   0.215  -19.5879  -0.4199  -0.6878
 P6L  H501  H  HCH2   0   0.200    4.4463  -4.6004  -0.1704
 P6L  H502  H  HCH2   0   0.193    5.1682  -4.0112  -1.6662
 P6L  H51   H  HOH1   0   0.455    6.4871  -3.5497   0.1806
 P6L  C14   C  C      0   0.611   -4.2369  -0.5452  -1.4721

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
 P6L  C1   C2    single  1.519  0.020  1.519
 P6L  C1   O12   single  1.412  0.020  1.412
 P6L  C1   H11   single  0.970  0.020  1.090
 P6L  C1   H12   single  0.970  0.020  1.090
 P6L  C2   O3    single  1.409  0.020  1.409
 P6L  C2   C50   single  1.521  0.020  1.521
 P6L  C2   H2    single  0.970  0.020  1.090
 P6L  O3   HO3   single  0.850  0.020  0.980
 P6L  O4   C5    single  1.432  0.020  1.432
 P6L  O4   C14   single  1.331  0.020  1.331
 P6L  C5   C6    single  1.513  0.020  1.513
 P6L  C5   C7    single  1.517  0.020  1.517
 P6L  C5   H5    single  0.970  0.020  1.090
 P6L  C6   O8    single  1.422  0.020  1.422
 P6L  C6   H61   single  0.970  0.020  1.090
 P6L  C6   H62   single  0.970  0.020  1.090
 P6L  C7   O9    single  1.407  0.020  1.407
 P6L  C7   H71   single  0.970  0.020  1.090
 P6L  C7   H72   single  0.970  0.020  1.090
 P6L  O8   C16   single  1.327  0.020  1.327
 P6L  O9   P11   single  1.639  0.020  1.639
 P6L  O10  P11   deloc   1.499  0.020  1.499
 P6L  P11  O12   single  1.644  0.020  1.644
 P6L  P11  O13   deloc   1.499  0.020  1.499
 P6L  C14  O15   double  1.205  0.020  1.205
 P6L  C14  C18   single  1.504  0.020  1.504
 P6L  C16  O17   double  1.207  0.020  1.207
 P6L  C16  C27   single  1.503  0.020  1.503
 P6L  C18  C19   single  1.520  0.020  1.520
 P6L  C18  H181  single  0.970  0.020  1.090
 P6L  C18  H182  single  0.970  0.020  1.090
 P6L  C19  C20   single  1.524  0.020  1.524
 P6L  C19  H191  single  0.970  0.020  1.090
 P6L  C19  H192  single  0.970  0.020  1.090
 P6L  C20  C21   single  1.529  0.020  1.529
 P6L  C20  H201  single  0.970  0.020  1.090
 P6L  C20  H202  single  0.970  0.020  1.090
 P6L  C21  C22   single  1.497  0.020  1.497
 P6L  C21  H211  single  0.970  0.020  1.090
 P6L  C21  H212  single  0.970  0.020  1.090
 P6L  C22  C23   double  1.333  0.020  1.333
 P6L  C22  H22   single  0.930  0.020  1.080
 P6L  C23  C24   single  1.497  0.020  1.497
 P6L  C23  H23   single  0.930  0.020  1.080
 P6L  C24  C25   single  1.530  0.020  1.530
 P6L  C24  H241  single  0.970  0.020  1.090
 P6L  C24  H242  single  0.970  0.020  1.090
 P6L  C25  C26   single  1.524  0.020  1.524
 P6L  C25  H251  single  0.970  0.020  1.090
 P6L  C25  H252  single  0.970  0.020  1.090
 P6L  C26  C37   single  1.523  0.020  1.523
 P6L  C26  H261  single  0.970  0.020  1.090
 P6L  C26  H262  single  0.970  0.020  1.090
 P6L  C27  C28   single  1.521  0.020  1.521
 P6L  C27  H271  single  0.970  0.020  1.090
 P6L  C27  H272  single  0.970  0.020  1.090
 P6L  C28  C29   single  1.523  0.020  1.523
 P6L  C28  H281  single  0.970  0.020  1.090
 P6L  C28  H282  single  0.970  0.020  1.090
 P6L  C29  C30   single  1.524  0.020  1.524
 P6L  C29  H291  single  0.970  0.020  1.090
 P6L  C29  H292  single  0.970  0.020  1.090
 P6L  C30  C31   single  1.523  0.020  1.523
 P6L  C30  H301  single  0.970  0.020  1.090
 P6L  C30  H302  single  0.970  0.020  1.090
 P6L  C31  C32   single  1.529  0.020  1.529
 P6L  C31  H311  single  0.970  0.020  1.090
 P6L  C31  H312  single  0.970  0.020  1.090
 P6L  C32  C33   single  1.496  0.020  1.496
 P6L  C32  H321  single  0.970  0.020  1.090
 P6L  C32  H322  single  0.970  0.020  1.090
 P6L  C33  C34   double  1.330  0.020  1.330
 P6L  C33  H33   single  0.930  0.020  1.080
 P6L  C34  C35   single  1.496  0.020  1.496
 P6L  C34  H34   single  0.930  0.020  1.080
 P6L  C35  C36   single  1.529  0.020  1.529
 P6L  C35  H351  single  0.970  0.020  1.090
 P6L  C35  H352  single  0.970  0.020  1.090
 P6L  C36  C38   single  1.523  0.020  1.523
 P6L  C36  H361  single  0.970  0.020  1.090
 P6L  C36  H362  single  0.970  0.020  1.090
 P6L  C37  C45   single  1.524  0.020  1.524
 P6L  C37  H371  single  0.970  0.020  1.090
 P6L  C37  H372  single  0.970  0.020  1.090
 P6L  C38  C39   single  1.524  0.020  1.524
 P6L  C38  H381  single  0.970  0.020  1.090
 P6L  C38  H382  single  0.970  0.020  1.090
 P6L  C39  C40   single  1.523  0.020  1.523
 P6L  C39  H391  single  0.970  0.020  1.090
 P6L  C39  H392  single  0.970  0.020  1.090
 P6L  C40  C41   single  1.524  0.020  1.524
 P6L  C40  H401  single  0.970  0.020  1.090
 P6L  C40  H402  single  0.970  0.020  1.090
 P6L  C41  C42   single  1.523  0.020  1.523
 P6L  C41  H411  single  0.970  0.020  1.090
 P6L  C41  H412  single  0.970  0.020  1.090
 P6L  C42  C43   single  1.524  0.020  1.524
 P6L  C42  H421  single  0.970  0.020  1.090
 P6L  C42  H422  single  0.970  0.020  1.090
 P6L  C43  C44   single  1.522  0.020  1.522
 P6L  C43  H431  single  0.970  0.020  1.090
 P6L  C43  H432  single  0.970  0.020  1.090
 P6L  C44  H441  single  0.970  0.020  1.090
 P6L  C44  H442  single  0.970  0.020  1.090
 P6L  C44  H443  single  0.970  0.020  1.090
 P6L  C45  C46   single  1.524  0.020  1.524
 P6L  C45  H451  single  0.970  0.020  1.090
 P6L  C45  H452  single  0.970  0.020  1.090
 P6L  C46  C47   single  1.524  0.020  1.524
 P6L  C46  H461  single  0.970  0.020  1.090
 P6L  C46  H462  single  0.970  0.020  1.090
 P6L  C47  C48   single  1.524  0.020  1.524
 P6L  C47  H471  single  0.970  0.020  1.090
 P6L  C47  H472  single  0.970  0.020  1.090
 P6L  C48  C49   single  1.523  0.020  1.523
 P6L  C48  H481  single  0.970  0.020  1.090
 P6L  C48  H482  single  0.970  0.020  1.090
 P6L  C49  H491  single  0.970  0.020  1.090
 P6L  C49  H492  single  0.970  0.020  1.090
 P6L  C49  H493  single  0.970  0.020  1.090
 P6L  C50  O51   single  1.407  0.020  1.407
 P6L  C50  H501  single  0.970  0.020  1.090
 P6L  C50  H502  single  0.970  0.020  1.090
 P6L  O51  H51   single  0.850  0.020  0.980

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
 P6L  H12   C1   H11   106.91  3.000
 P6L  H12   C1   O12   110.61  3.000
 P6L  H11   C1   O12   111.25  3.000
 P6L  H12   C1   C2    109.47  3.000
 P6L  H11   C1   C2    108.67  3.000
 P6L  O12   C1   C2    109.86  3.000
 P6L  H2    C2   C50   108.50  3.000
 P6L  H2    C2   O3    105.72  3.000
 P6L  C50   C2   O3    112.13  3.000
 P6L  H2    C2   C1    108.45  3.000
 P6L  C50   C2   C1    109.37  3.000
 P6L  O3    C2   C1    112.48  3.000
 P6L  HO3   O3   C2    108.85  3.000
 P6L  C14   O4   C5    119.15  3.000
 P6L  H5    C5   C7    106.29  3.000
 P6L  H5    C5   C6    105.79  3.000
 P6L  C7    C5   C6    115.05  3.000
 P6L  H5    C5   O4    110.09  3.000
 P6L  C7    C5   O4    112.28  3.000
 P6L  C6    C5   O4    107.11  3.000
 P6L  H62   C6   H61   107.64  3.000
 P6L  H62   C6   O8    111.26  3.000
 P6L  H61   C6   O8    109.92  3.000
 P6L  H62   C6   C5    108.36  3.000
 P6L  H61   C6   C5    109.83  3.000
 P6L  O8    C6   C5    109.78  3.000
 P6L  H72   C7   H71   106.87  3.000
 P6L  H72   C7   O9    111.85  3.000
 P6L  H71   C7   O9    111.06  3.000
 P6L  H72   C7   C5    106.99  3.000
 P6L  H71   C7   C5    108.94  3.000
 P6L  O9    C7   C5    110.94  3.000
 P6L  C16   O8   C6    118.05  3.000
 P6L  P11   O9   C7    119.39  3.000
 P6L  O13   P11  O12   109.29  3.000
 P6L  O13   P11  O10   119.81  3.000
 P6L  O12   P11  O10   110.29  3.000
 P6L  O13   P11  O9    109.67  3.000
 P6L  O12   P11  O9     94.56  3.000
 P6L  O10   P11  O9    110.29  3.000
 P6L  P11   O12  C1    116.28  3.000
 P6L  C27   C16  O17   125.42  3.000
 P6L  C27   C16  O8    111.38  3.000
 P6L  O17   C16  O8    123.19  3.000
 P6L  H182  C18  H181  105.37  3.000
 P6L  H182  C18  C19   110.19  3.000
 P6L  H181  C18  C19   110.90  3.000
 P6L  H182  C18  C14   107.11  3.000
 P6L  H181  C18  C14   109.02  3.000
 P6L  C19   C18  C14   113.83  3.000
 P6L  H192  C19  H191  106.45  3.000
 P6L  H192  C19  C20   109.72  3.000
 P6L  H191  C19  C20   108.95  3.000
 P6L  H192  C19  C18   109.87  3.000
 P6L  H191  C19  C18   109.81  3.000
 P6L  C20   C19  C18   111.89  3.000
 P6L  H202  C20  H201  106.25  3.000
 P6L  H202  C20  C21   109.29  3.000
 P6L  H201  C20  C21   109.57  3.000
 P6L  H202  C20  C19   109.26  3.000
 P6L  H201  C20  C19   110.13  3.000
 P6L  C21   C20  C19   112.15  3.000
 P6L  H212  C21  H211  106.12  3.000
 P6L  H212  C21  C22   109.09  3.000
 P6L  H211  C21  C22   111.21  3.000
 P6L  H212  C21  C20   108.56  3.000
 P6L  H211  C21  C20   109.17  3.000
 P6L  C22   C21  C20   112.47  3.000
 P6L  H22   C22  C23   117.58  3.000
 P6L  H22   C22  C21   114.97  3.000
 P6L  C23   C22  C21   127.44  3.000
 P6L  H23   C23  C24   115.17  3.000
 P6L  H23   C23  C22   117.49  3.000
 P6L  C24   C23  C22   127.32  3.000
 P6L  H242  C24  H241  106.22  3.000
 P6L  H242  C24  C25   109.20  3.000
 P6L  H241  C24  C25   108.72  3.000
 P6L  H242  C24  C23   111.04  3.000
 P6L  H241  C24  C23   109.06  3.000
 P6L  C25   C24  C23   112.39  3.000
 P6L  H252  C25  H251  106.23  3.000
 P6L  H252  C25  C26   109.64  3.000
 P6L  H251  C25  C26   109.47  3.000
 P6L  H252  C25  C24   109.60  3.000
 P6L  H251  C25  C24   109.01  3.000
 P6L  C26   C25  C24   112.68  3.000
 P6L  H262  C26  H261  106.02  3.000
 P6L  H262  C26  C37   109.37  3.000
 P6L  H261  C26  C37   109.32  3.000
 P6L  H262  C26  C25   109.10  3.000
 P6L  H261  C26  C25   109.38  3.000
 P6L  C37   C26  C25   113.38  3.000
 P6L  H272  C27  H271  105.44  3.000
 P6L  H272  C27  C28   110.58  3.000
 P6L  H271  C27  C28   110.56  3.000
 P6L  H272  C27  C16   108.56  3.000
 P6L  H271  C27  C16   107.77  3.000
 P6L  C28   C27  C16   113.57  3.000
 P6L  H282  C28  H281  106.31  3.000
 P6L  H282  C28  C29   109.25  3.000
 P6L  H281  C28  C29   109.46  3.000
 P6L  H282  C28  C27   109.77  3.000
 P6L  H281  C28  C27   109.76  3.000
 P6L  C29   C28  C27   112.12  3.000
 P6L  H292  C29  H291  106.16  3.000
 P6L  H292  C29  C30   109.09  3.000
 P6L  H291  C29  C30   109.75  3.000
 P6L  H292  C29  C28   109.58  3.000
 P6L  H291  C29  C28   109.27  3.000
 P6L  C30   C29  C28   112.77  3.000
 P6L  H302  C30  H301  106.05  3.000
 P6L  H302  C30  C31   109.26  3.000
 P6L  H301  C30  C31   109.47  3.000
 P6L  H302  C30  C29   109.45  3.000
 P6L  H301  C30  C29   109.28  3.000
 P6L  C31   C30  C29   113.09  3.000
 P6L  H312  C31  H311  106.17  3.000
 P6L  H312  C31  C32   109.10  3.000
 P6L  H311  C31  C32   109.29  3.000
 P6L  H312  C31  C30   109.55  3.000
 P6L  H311  C31  C30   109.53  3.000
 P6L  C32   C31  C30   112.98  3.000
 P6L  H322  C32  H321  106.39  3.000
 P6L  H322  C32  C33   109.85  3.000
 P6L  H321  C32  C33   109.66  3.000
 P6L  H322  C32  C31   109.86  3.000
 P6L  H321  C32  C31   108.41  3.000
 P6L  C33   C32  C31   112.47  3.000
 P6L  H33   C33  C34   118.79  3.000
 P6L  H33   C33  C32   116.04  3.000
 P6L  C34   C33  C32   125.17  3.000
 P6L  H34   C34  C35   115.84  3.000
 P6L  H34   C34  C33   118.71  3.000
 P6L  C35   C34  C33   125.45  3.000
 P6L  H352  C35  H351  106.36  3.000
 P6L  H352  C35  C36   108.40  3.000
 P6L  H351  C35  C36   109.98  3.000
 P6L  H352  C35  C34   109.61  3.000
 P6L  H351  C35  C34   110.03  3.000
 P6L  C36   C35  C34   112.27  3.000
 P6L  H362  C36  H361  106.10  3.000
 P6L  H362  C36  C38   109.55  3.000
 P6L  H361  C36  C38   109.37  3.000
 P6L  H362  C36  C35   109.39  3.000
 P6L  H361  C36  C35   109.04  3.000
 P6L  C38   C36  C35   113.14  3.000
 P6L  H372  C37  H371  106.04  3.000
 P6L  H372  C37  C45   109.45  3.000
 P6L  H371  C37  C45   109.23  3.000
 P6L  H372  C37  C26   109.40  3.000
 P6L  H371  C37  C26   109.36  3.000
 P6L  C45   C37  C26   113.11  3.000
 P6L  H382  C38  H381  106.03  3.000
 P6L  H382  C38  C39   109.33  3.000
 P6L  H381  C38  C39   109.49  3.000
 P6L  H382  C38  C36   109.34  3.000
 P6L  H381  C38  C36   109.38  3.000
 P6L  C39   C38  C36   113.03  3.000
 P6L  H392  C39  H391  106.00  3.000
 P6L  H392  C39  C40   109.30  3.000
 P6L  H391  C39  C40   109.31  3.000
 P6L  H392  C39  C38   109.46  3.000
 P6L  H391  C39  C38   109.19  3.000
 P6L  C40   C39  C38   113.33  3.000
 P6L  H402  C40  H401  106.00  3.000
 P6L  H402  C40  C41   109.32  3.000
 P6L  H401  C40  C41   109.39  3.000
 P6L  H402  C40  C39   109.29  3.000
 P6L  H401  C40  C39   109.33  3.000
 P6L  C41   C40  C39   113.26  3.000
 P6L  H412  C41  H411  105.99  3.000
 P6L  H412  C41  C42   109.31  3.000
 P6L  H411  C41  C42   109.34  3.000
 P6L  H412  C41  C40   109.41  3.000
 P6L  H411  C41  C40   109.29  3.000
 P6L  C42   C41  C40   113.24  3.000
 P6L  H422  C42  H421  105.96  3.000
 P6L  H422  C42  C43   109.27  3.000
 P6L  H421  C42  C43   109.27  3.000
 P6L  H422  C42  C41   109.30  3.000
 P6L  H421  C42  C41   109.33  3.000
 P6L  C43   C42  C41   113.44  3.000
 P6L  H432  C43  H431  105.99  3.000
 P6L  H432  C43  C44   109.62  3.000
 P6L  H431  C43  C44   109.62  3.000
 P6L  H432  C43  C42   109.34  3.000
 P6L  H431  C43  C42   109.29  3.000
 P6L  C44   C43  C42   112.75  3.000
 P6L  H443  C44  H442  107.67  3.000
 P6L  H443  C44  H441  107.49  3.000
 P6L  H442  C44  H441  107.56  3.000
 P6L  H443  C44  C43   111.08  3.000
 P6L  H442  C44  C43   111.76  3.000
 P6L  H441  C44  C43   111.09  3.000
 P6L  H452  C45  H451  105.98  3.000
 P6L  H452  C45  C46   109.32  3.000
 P6L  H451  C45  C46   109.30  3.000
 P6L  H452  C45  C37   109.21  3.000
 P6L  H451  C45  C37   109.31  3.000
 P6L  C46   C45  C37   113.44  3.000
 P6L  H462  C46  H461  106.00  3.000
 P6L  H462  C46  C47   109.41  3.000
 P6L  H461  C46  C47   109.25  3.000
 P6L  H462  C46  C45   109.38  3.000
 P6L  H461  C46  C45   109.33  3.000
 P6L  C47   C46  C45   113.22  3.000
 P6L  H472  C47  H471  105.96  3.000
 P6L  H472  C47  C48   109.26  3.000
 P6L  H471  C47  C48   109.27  3.000
 P6L  H472  C47  C46   109.29  3.000
 P6L  H471  C47  C46   109.34  3.000
 P6L  C48   C47  C46   113.45  3.000
 P6L  H482  C48  H481  105.99  3.000
 P6L  H482  C48  C49   109.66  3.000
 P6L  H481  C48  C49   109.43  3.000
 P6L  H482  C48  C47   109.31  3.000
 P6L  H481  C48  C47   109.30  3.000
 P6L  C49   C48  C47   112.91  3.000
 P6L  H493  C49  H492  107.46  3.000
 P6L  H493  C49  H491  107.56  3.000
 P6L  H492  C49  H491  107.58  3.000
 P6L  H493  C49  C48   111.09  3.000
 P6L  H492  C49  C48   111.30  3.000
 P6L  H491  C49  C48   111.65  3.000
 P6L  H502  C50  H501  106.61  3.000
 P6L  H502  C50  O51   111.67  3.000
 P6L  H501  C50  O51   111.66  3.000
 P6L  H502  C50  C2    109.10  3.000
 P6L  H501  C50  C2    108.63  3.000
 P6L  O51   C50  C2    109.08  3.000
 P6L  H51   O51  C50   107.89  3.000
 P6L  C18   C14  O15   125.25  3.000
 P6L  C18   C14  O4    111.16  3.000
 P6L  O15   C14  O4    123.57  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
 P6L  Var_01  C24   C23  C22  C21     1.71   0.0  2
 P6L  Var_02  C35   C34  C33  C32  -178.38   0.0  2
 P6L  Var_03  O9    P11  O12  C1    179.50  30.0  2
 P6L  Var_04  C19   C18  C14  O4   -174.93  30.0  3
 P6L  Var_05  O15   C14  O4   C5      4.83  30.0  3
 P6L  Var_06  O17   C16  O8   C6      2.21  30.0  3
 P6L  Var_07  C28   C27  C16  O8   -171.64  30.0  3
 P6L  Var_08  C20   C19  C18  C14  -172.07  30.0  3
 P6L  Var_09  C29   C28  C27  C16   179.84  30.0  3
 P6L  Var_10  C21   C20  C19  C18  -179.46  30.0  3
 P6L  Var_11  C22   C21  C20  C19  -177.10  30.0  3
 P6L  Var_12  C23   C22  C21  C20   118.75  30.0  3
 P6L  Var_13  C25   C24  C23  C22   112.00  30.0  3
 P6L  Var_14  C26   C25  C24  C23  -178.92  30.0  3
 P6L  Var_15  C37   C26  C25  C24  -179.52  30.0  3
 P6L  Var_16  C45   C37  C26  C25  -178.12  30.0  3
 P6L  Var_17  C46   C45  C37  C26  -179.75  30.0  3
 P6L  Var_18  C30   C29  C28  C27  -178.71  30.0  3
 P6L  Var_19  C31   C30  C29  C28  -177.36  30.0  3
 P6L  Var_20  C32   C31  C30  C29  -176.89  30.0  3
 P6L  Var_21  C33   C32  C31  C30  -179.27  30.0  3
 P6L  Var_22  C34   C33  C32  C31   122.42  30.0  3
 P6L  Var_23  C36   C35  C34  C33   124.28  30.0  3
 P6L  Var_24  C38   C36  C35  C34   179.49  30.0  3
 P6L  Var_25  C39   C38  C36  C35  -177.29  30.0  3
 P6L  Var_26  C40   C39  C38  C36  -179.35  30.0  3
 P6L  Var_27  C47   C46  C45  C37  -179.17  30.0  3
 P6L  Var_28  C41   C40  C39  C38  -178.74  30.0  3
 P6L  Var_29  C42   C41  C40  C39  -179.79  30.0  3
 P6L  Var_30  C43   C42  C41  C40  -179.47  30.0  3
 P6L  Var_31  C44   C43  C42  C41  -179.86  30.0  3
 P6L  Var_32  C48   C47  C46  C45   179.77  30.0  3
 P6L  Var_33  C49   C48  C47  C46  -179.65  30.0  3
 P6L  Var_34  H71   C7   O9   P11    72.23  30.0  1
 P6L  Var_35  H11   C1   O12  P11   -44.77  30.0  2
 P6L  Var_36  H61   C6   O8   C16   -71.06  30.0  1
 P6L  Var_37  H441  C44  C43  C42    59.78  30.0  3
 P6L  Var_38  H491  C49  C48  C47   178.74  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
 P6L  chir_01  C2  C1  O3  C50  positiv
 P6L  chir_02  C5  O4  C6  C7   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
 P6L  plan-1  O4   0.020
 P6L  plan-1  O15  0.020
 P6L  plan-1  C18  0.020
 P6L  plan-1  C14  0.020
 P6L  plan-2  O8   0.020
 P6L  plan-2  C16  0.020
 P6L  plan-2  O17  0.020
 P6L  plan-2  C27  0.020
 P6L  plan-3  C21  0.020
 P6L  plan-3  C22  0.020
 P6L  plan-3  C23  0.020
 P6L  plan-3  C24  0.020
 P6L  plan-3  H22  0.020
 P6L  plan-3  H23  0.020
 P6L  plan-4  C32  0.020
 P6L  plan-4  C33  0.020
 P6L  plan-4  C34  0.020
 P6L  plan-4  C35  0.020
 P6L  plan-4  H33  0.020
 P6L  plan-4  H34  0.020

