# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  5 02:50:52 2021
#   Inital geometry file: a 276 line input string
#   Ligand name: (1R)-2-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (11Z)-octadec-11-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC\C=C/CCCCCC
#
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
 PGV  PGV  '(1R)-2-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (11Z)-octadec-11-enoate'  ligand  128  51  .  2021-08-19  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PGV
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
 PGV  P     P  P     0   1.491  70.2254  324.2336  213.7191
 PGV  C01   C  CH2   0  -0.197  72.9604  321.9580  211.1076
 PGV  C02   C  CH1   0  -0.049  73.2769  323.2407  211.8566
 PGV  C03   C  CH2   0  -0.230  72.6550  323.2431  213.2408
 PGV  C04   C  CH2   0  -0.202  70.3011  323.5097  216.2413
 PGV  C05   C  CH1   0  -0.014  71.1153  323.8100  217.4881
 PGV  C06   C  CH2   0  -0.167  72.6051  323.6282  217.2475
 PGV  O01   O  O2    0  -0.467  72.7803  324.3135  211.0584
 PGV  O02   O  O     0  -0.444  74.1326  325.7844  212.0572
 PGV  O04   O  O     0  -0.452  75.5472  321.4722  210.5454
 PGV  O05   O  OH1   0  -0.673  70.6416  322.9180  218.4700
 PGV  O06   O  OH1   0  -0.675  73.2634  323.8716  218.4710
 PGV  O11   O  O2    0  -0.584  71.2338  323.1463  213.1392
 PGV  O12   O  O2    0  -0.597  70.6562  324.4708  215.2410
 PGV  O13   O  O     0  -0.693  68.8272  323.8208  213.5092
 PGV  O14   O  OH1   0  -0.731  70.7281  325.5779  213.0340
 PGV  C1    C  C     0   0.620  73.2808  325.5360  211.2430
 PGV  C2    C  CH2   0  -0.592  72.6641  326.5330  210.3012
 PGV  C3    C  CH2   0  -0.418  73.1603  327.9509  210.5298
 PGV  C4    C  CH2   0  -0.432  72.5637  328.9529  209.5496
 PGV  C5    C  CH2   0  -0.421  73.1152  330.3551  209.7811
 PGV  C6    C  CH2   0  -0.430  72.5543  331.4479  208.8744
 PGV  C7    C  CH2   0  -0.451  72.8171  331.2237  207.3792
 PGV  C8    C  CH2   0  -0.438  71.6674  330.5536  206.6285
 PGV  C9    C  CH2   0  -0.419  70.4741  331.4762  206.4155
 PGV  C10   C  CH2   0  -0.494  69.2898  330.7847  205.7344
 PGV  C11   C  C1    0  -0.218  68.6566  329.7470  206.6099
 PGV  C12   C  C1    0  -0.203  68.6871  328.4266  206.4413
 PGV  C13   C  CH2   0  -0.487  69.3632  327.6792  205.3300
 PGV  C14   C  CH2   0  -0.420  69.8611  326.3012  205.7571
 PGV  C15   C  CH2   0  -0.432  70.5167  325.5451  204.6097
 PGV  C16   C  CH2   0  -0.425  70.8765  324.1047  204.9501
 PGV  C17   C  CH2   0  -0.429  71.6218  323.3802  203.8332
 PGV  C18   C  CH3   0  -0.675  70.7749  323.1410  202.5897
 PGV  C19   C  C     0   0.585  74.7972  321.6929  209.6271
 PGV  C20   C  CH2   0  -0.567  75.1860  321.6510  208.1737
 PGV  C21   C  CH2   0  -0.434  74.5310  322.6981  207.2789
 PGV  C22   C  CH2   0  -0.413  74.9263  324.1332  207.6096
 PGV  C23   C  CH2   0  -0.437  74.2447  325.1287  206.6809
 PGV  C24   C  CH2   0  -0.423  74.6938  326.5718  206.8665
 PGV  C25   C  CH2   0  -0.436  73.9298  327.5663  205.9947
 PGV  C26   C  CH2   0  -0.427  74.0987  327.3349  204.4979
 PGV  C27   C  CH2   0  -0.435  73.3758  328.3686  203.6435
 PGV  C28   C  CH2   0  -0.411  73.5600  328.1717  202.1412
 PGV  C29   C  CH2   0  -0.428  73.0384  326.8389  201.6130
 PGV  C30   C  CH2   0  -0.414  73.1244  326.7364  200.0950
 PGV  C31   C  CH2   0  -0.427  72.6002  325.4242  199.5154
 PGV  C32   C  CH2   0  -0.427  73.4146  324.1973  199.9125
 PGV  C33   C  CH2   0  -0.426  72.9411  322.8983  199.2629
 PGV  C34   C  CH3   0  -0.665  73.1062  322.8636  197.7486
 PGV  H011  H  HCH2  0   0.255  73.3284  321.1076  211.6845
 PGV  H012  H  HCH2  0   0.271  71.8863  321.8396  210.9720
 PGV  H02   H  HCH1  0   0.277  74.3569  323.3325  211.9955
 PGV  H031  H  HCH2  0   0.274  73.0167  322.3728  213.7921
 PGV  H032  H  HCH2  0   0.268  72.9704  324.1319  213.7891
 PGV  H041  H  HCH2  0   0.239  70.5103  322.4913  215.8965
 PGV  H042  H  HCH2  0   0.264  69.2345  323.5847  216.4633
 PGV  H05   H  HCH1  0   0.219  70.9317  324.8542  217.7836
 PGV  H061  H  HCH2  0   0.201  72.7866  322.6065  216.8863
 PGV  H062  H  HCH2  0   0.205  72.9417  324.3190  216.4660
 PGV  H1    H  HOH1  0   0.454  71.2190  322.9914  219.2375
 PGV  H06   H  HOH1  0   0.462  74.1775  323.5859  218.3898
 PGV  H14   H  HOH1  0   0.508  70.1848  326.3581  213.2116
 PGV  H21   H  HCH2  0   0.265  72.8804  326.2085  209.2766
 PGV  H22   H  HCH2  0   0.280  71.5763  326.4753  210.3994
 PGV  H31   H  HCH2  0   0.229  72.9259  328.2608  211.5520
 PGV  H32   H  HCH2  0   0.224  74.2505  327.9776  210.4443
 PGV  H41   H  HCH2  0   0.227  72.7829  328.6281  208.5275
 PGV  H42   H  HCH2  0   0.213  71.4715  328.9594  209.6357
 PGV  H51   H  HCH2  0   0.215  72.9343  330.6370  210.8238
 PGV  H52   H  HCH2  0   0.208  74.2042  330.3271  209.6615
 PGV  H61   H  HCH2  0   0.214  71.4797  331.5570  209.0546
 PGV  H62   H  HCH2  0   0.225  73.0001  332.3960  209.1856
 PGV  H71   H  HCH2  0   0.219  73.0368  332.1796  206.8939
 PGV  H72   H  HCH2  0   0.225  73.7247  330.6216  207.2660
 PGV  H81   H  HCH2  0   0.219  72.0241  330.2058  205.6534
 PGV  H82   H  HCH2  0   0.229  71.3466  329.6552  207.1622
 PGV  H91   H  HCH2  0   0.214  70.1386  331.8907  207.3721
 PGV  H92   H  HCH2  0   0.218  70.7868  332.3328  205.8098
 PGV  H101  H  HCH2  0   0.237  68.5370  331.5407  205.4907
 PGV  H102  H  HCH2  0   0.225  69.6128  330.3566  204.7821
 PGV  H11   H  H     0   0.224  68.1320  330.1351  207.4796
 PGV  H12   H  H     0   0.223  68.1658  327.8105  207.1703
 PGV  H131  H  HCH2  0   0.231  68.6636  327.5493  204.4954
 PGV  H132  H  HCH2  0   0.234  70.2005  328.2602  204.9323
 PGV  H141  H  HCH2  0   0.210  70.5724  326.4070  206.5837
 PGV  H142  H  HCH2  0   0.215  69.0197  325.7196  206.1492
 PGV  H151  H  HCH2  0   0.213  69.8468  325.5667  203.7442
 PGV  H152  H  HCH2  0   0.222  71.4247  326.0748  204.3016
 PGV  H161  H  HCH2  0   0.220  71.4903  324.0943  205.8554
 PGV  H162  H  HCH2  0   0.209  69.9650  323.5503  205.2001
 PGV  H171  H  HCH2  0   0.211  72.5139  323.9562  203.5618
 PGV  H172  H  HCH2  0   0.220  71.9851  322.4203  204.2105
 PGV  H181  H  HCH3  0   0.233  71.3240  322.5727  201.8383
 PGV  H182  H  HCH3  0   0.218  69.8712  322.5793  202.8354
 PGV  H183  H  HCH3  0   0.220  70.4626  324.0758  202.1216
 PGV  H201  H  HCH2  0   0.262  76.2731  321.7246  208.1195
 PGV  H202  H  HCH2  0   0.286  74.9270  320.6497  207.8125
 PGV  H211  H  HCH2  0   0.236  74.8224  322.4808  206.2482
 PGV  H212  H  HCH2  0   0.229  73.4435  322.5967  207.3110
 PGV  H221  H  HCH2  0   0.210  74.6653  324.3666  208.6474
 PGV  H222  H  HCH2  0   0.217  76.0137  324.2394  207.5353
 PGV  H231  H  HCH2  0   0.222  74.4236  324.8183  205.6470
 PGV  H232  H  HCH2  0   0.212  73.1604  325.0645  206.8281
 PGV  H241  H  HCH2  0   0.215  74.5783  326.8574  207.9186
 PGV  H242  H  HCH2  0   0.215  75.7654  326.6491  206.6529
 PGV  H251  H  HCH2  0   0.208  72.8627  327.5334  206.2494
 PGV  H252  H  HCH2  0   0.224  74.2595  328.5805  206.2410
 PGV  H261  H  HCH2  0   0.212  75.1661  327.3398  204.2465
 PGV  H262  H  HCH2  0   0.218  73.7337  326.3374  204.2390
 PGV  H271  H  HCH2  0   0.212  72.3053  328.3517  203.8816
 PGV  H272  H  HCH2  0   0.218  73.7279  329.3683  203.9178
 PGV  H281  H  HCH2  0   0.215  73.0522  328.9861  201.6145
 PGV  H282  H  HCH2  0   0.206  74.6227  328.2682  201.8909
 PGV  H291  H  HCH2  0   0.216  73.5940  326.0168  202.0725
 PGV  H292  H  HCH2  0   0.206  71.9956  326.7063  201.9253
 PGV  H301  H  HCH2  0   0.215  72.5640  327.5678  199.6553
 PGV  H302  H  HCH2  0   0.204  74.1650  326.8764  199.7795
 PGV  H311  H  HCH2  0   0.205  71.5575  325.2782  199.8217
 PGV  H312  H  HCH2  0   0.221  72.5842  325.5136  198.4256
 PGV  H321  H  HCH2  0   0.205  74.4684  324.3644  199.6595
 PGV  H322  H  HCH2  0   0.223  73.3818  324.0738  200.9989
 PGV  H331  H  HCH2  0   0.219  73.4942  322.0636  199.7023
 PGV  H332  H  HCH2  0   0.209  71.8904  322.7283  199.5185
 PGV  H341  H  HCH3  0   0.226  72.8263  321.8901  197.3440
 PGV  H342  H  HCH3  0   0.220  72.4851  323.6106  197.2532
 PGV  H343  H  HCH3  0   0.214  74.1425  323.0541  197.4611
 PGV  O03   O  O2    0  -0.451  73.5021  321.9566  209.7912

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
 PGV  P    O11   single  1.592  0.020  1.592
 PGV  P    O12   single  1.599  0.020  1.599
 PGV  P    O13   double  1.473  0.020  1.473
 PGV  P    O14   single  1.590  0.020  1.590
 PGV  C01  C02   single  1.519  0.020  1.519
 PGV  C01  O03   single  1.424  0.020  1.424
 PGV  C01  H011  single  0.970  0.020  1.090
 PGV  C01  H012  single  0.970  0.020  1.090
 PGV  C02  C03   single  1.517  0.020  1.517
 PGV  C02  O01   single  1.426  0.020  1.426
 PGV  C02  H02   single  0.970  0.020  1.090
 PGV  C03  O11   single  1.428  0.020  1.428
 PGV  C03  H031  single  0.970  0.020  1.090
 PGV  C03  H032  single  0.970  0.020  1.090
 PGV  C04  C05   single  1.519  0.020  1.519
 PGV  C04  O12   single  1.432  0.020  1.432
 PGV  C04  H041  single  0.970  0.020  1.090
 PGV  C04  H042  single  0.970  0.020  1.090
 PGV  C05  C06   single  1.520  0.020  1.520
 PGV  C05  O05   single  1.409  0.020  1.409
 PGV  C05  H05   single  0.970  0.020  1.090
 PGV  C06  O06   single  1.411  0.020  1.411
 PGV  C06  H061  single  0.970  0.020  1.090
 PGV  C06  H062  single  0.970  0.020  1.090
 PGV  O01  C1    single  1.334  0.020  1.334
 PGV  O02  C1    double  1.204  0.020  1.204
 PGV  O03  C19   single  1.332  0.020  1.332
 PGV  O04  C19   double  1.206  0.020  1.206
 PGV  O05  H1    single  0.850  0.020  0.980
 PGV  O06  H06   single  0.850  0.020  0.980
 PGV  O14  H14   single  0.850  0.020  0.980
 PGV  C1   C2    single  1.504  0.020  1.504
 PGV  C2   C3    single  1.520  0.020  1.520
 PGV  C2   H21   single  0.970  0.020  1.090
 PGV  C2   H22   single  0.970  0.020  1.090
 PGV  C3   C4    single  1.523  0.020  1.523
 PGV  C3   H31   single  0.970  0.020  1.090
 PGV  C3   H32   single  0.970  0.020  1.090
 PGV  C4   C5    single  1.524  0.020  1.524
 PGV  C4   H41   single  0.970  0.020  1.090
 PGV  C4   H42   single  0.970  0.020  1.090
 PGV  C5   C6    single  1.527  0.020  1.527
 PGV  C5   H51   single  0.970  0.020  1.090
 PGV  C5   H52   single  0.970  0.020  1.090
 PGV  C6   C7    single  1.535  0.020  1.535
 PGV  C6   H61   single  0.970  0.020  1.090
 PGV  C6   H62   single  0.970  0.020  1.090
 PGV  C7   C8    single  1.528  0.020  1.528
 PGV  C7   H71   single  0.970  0.020  1.090
 PGV  C7   H72   single  0.970  0.020  1.090
 PGV  C8   C9    single  1.523  0.020  1.523
 PGV  C8   H81   single  0.970  0.020  1.090
 PGV  C8   H82   single  0.970  0.020  1.090
 PGV  C9   C10   single  1.531  0.020  1.531
 PGV  C9   H91   single  0.970  0.020  1.090
 PGV  C9   H92   single  0.970  0.020  1.090
 PGV  C10  C11   single  1.498  0.020  1.498
 PGV  C10  H101  single  0.970  0.020  1.090
 PGV  C10  H102  single  0.970  0.020  1.090
 PGV  C11  C12   double  1.332  0.020  1.332
 PGV  C11  H11   single  0.930  0.020  1.080
 PGV  C12  C13   single  1.500  0.020  1.500
 PGV  C12  H12   single  0.930  0.020  1.080
 PGV  C13  C14   single  1.526  0.020  1.526
 PGV  C13  H131  single  0.970  0.020  1.090
 PGV  C13  H132  single  0.970  0.020  1.090
 PGV  C14  C15   single  1.522  0.020  1.522
 PGV  C14  H141  single  0.970  0.020  1.090
 PGV  C14  H142  single  0.970  0.020  1.090
 PGV  C15  C16   single  1.523  0.020  1.523
 PGV  C15  H151  single  0.970  0.020  1.090
 PGV  C15  H152  single  0.970  0.020  1.090
 PGV  C16  C17   single  1.526  0.020  1.526
 PGV  C16  H161  single  0.970  0.020  1.090
 PGV  C16  H162  single  0.970  0.020  1.090
 PGV  C17  C18   single  1.523  0.020  1.523
 PGV  C17  H171  single  0.970  0.020  1.090
 PGV  C17  H172  single  0.970  0.020  1.090
 PGV  C18  H181  single  0.970  0.020  1.090
 PGV  C18  H182  single  0.970  0.020  1.090
 PGV  C18  H183  single  0.970  0.020  1.090
 PGV  C19  C20   single  1.505  0.020  1.505
 PGV  C20  C21   single  1.525  0.020  1.525
 PGV  C20  H201  single  0.970  0.020  1.090
 PGV  C20  H202  single  0.970  0.020  1.090
 PGV  C21  C22   single  1.525  0.020  1.525
 PGV  C21  H211  single  0.970  0.020  1.090
 PGV  C21  H212  single  0.970  0.020  1.090
 PGV  C22  C23   single  1.523  0.020  1.523
 PGV  C22  H221  single  0.970  0.020  1.090
 PGV  C22  H222  single  0.970  0.020  1.090
 PGV  C23  C24   single  1.523  0.020  1.523
 PGV  C23  H231  single  0.970  0.020  1.090
 PGV  C23  H232  single  0.970  0.020  1.090
 PGV  C24  C25   single  1.527  0.020  1.527
 PGV  C24  H241  single  0.970  0.020  1.090
 PGV  C24  H242  single  0.970  0.020  1.090
 PGV  C25  C26   single  1.524  0.020  1.524
 PGV  C25  H251  single  0.970  0.020  1.090
 PGV  C25  H252  single  0.970  0.020  1.090
 PGV  C26  C27   single  1.523  0.020  1.523
 PGV  C26  H261  single  0.970  0.020  1.090
 PGV  C26  H262  single  0.970  0.020  1.090
 PGV  C27  C28   single  1.526  0.020  1.526
 PGV  C27  H271  single  0.970  0.020  1.090
 PGV  C27  H272  single  0.970  0.020  1.090
 PGV  C28  C29   single  1.526  0.020  1.526
 PGV  C28  H281  single  0.970  0.020  1.090
 PGV  C28  H282  single  0.970  0.020  1.090
 PGV  C29  C30   single  1.524  0.020  1.524
 PGV  C29  H291  single  0.970  0.020  1.090
 PGV  C29  H292  single  0.970  0.020  1.090
 PGV  C30  C31   single  1.527  0.020  1.527
 PGV  C30  H301  single  0.970  0.020  1.090
 PGV  C30  H302  single  0.970  0.020  1.090
 PGV  C31  C32   single  1.525  0.020  1.525
 PGV  C31  H311  single  0.970  0.020  1.090
 PGV  C31  H312  single  0.970  0.020  1.090
 PGV  C32  C33   single  1.527  0.020  1.527
 PGV  C32  H321  single  0.970  0.020  1.090
 PGV  C32  H322  single  0.970  0.020  1.090
 PGV  C33  C34   single  1.524  0.020  1.524
 PGV  C33  H331  single  0.970  0.020  1.090
 PGV  C33  H332  single  0.970  0.020  1.090
 PGV  C34  H341  single  0.970  0.020  1.090
 PGV  C34  H342  single  0.970  0.020  1.090
 PGV  C34  H343  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 PGV  O14   P    O13   118.40  3.000
 PGV  O14   P    O12   101.50  3.000
 PGV  O13   P    O12   115.65  3.000
 PGV  O14   P    O11   102.71  3.000
 PGV  O13   P    O11   110.97  3.000
 PGV  O12   P    O11   106.09  3.000
 PGV  H012  C01  H011  108.27  3.000
 PGV  H012  C01  O03   105.07  3.000
 PGV  H011  C01  O03   111.08  3.000
 PGV  H012  C01  C02   111.03  3.000
 PGV  H011  C01  C02   109.09  3.000
 PGV  O03   C01  C02   112.19  3.000
 PGV  H02   C02  O01   110.61  3.000
 PGV  H02   C02  C03   106.80  3.000
 PGV  O01   C02  C03   111.50  3.000
 PGV  H02   C02  C01   109.85  3.000
 PGV  O01   C02  C01   106.66  3.000
 PGV  C03   C02  C01   111.46  3.000
 PGV  H032  C03  H031  107.45  3.000
 PGV  H032  C03  O11   112.26  3.000
 PGV  H031  C03  O11   108.15  3.000
 PGV  H032  C03  C02   109.96  3.000
 PGV  H031  C03  C02   108.87  3.000
 PGV  O11   C03  C02   110.05  3.000
 PGV  H042  C04  H041  108.32  3.000
 PGV  H042  C04  O12   109.75  3.000
 PGV  H041  C04  O12   110.90  3.000
 PGV  H042  C04  C05   110.06  3.000
 PGV  H041  C04  C05   109.87  3.000
 PGV  O12   C04  C05   107.93  3.000
 PGV  H05   C05  O05   110.95  3.000
 PGV  H05   C05  C06   108.63  3.000
 PGV  O05   C05  C06   111.36  3.000
 PGV  H05   C05  C04   108.58  3.000
 PGV  O05   C05  C04   105.47  3.000
 PGV  C06   C05  C04   111.82  3.000
 PGV  H062  C06  H061  107.52  3.000
 PGV  H062  C06  O06   111.49  3.000
 PGV  H061  C06  O06   111.63  3.000
 PGV  H062  C06  C05   109.79  3.000
 PGV  H061  C06  C05   108.97  3.000
 PGV  O06   C06  C05   107.42  3.000
 PGV  C1    O01  C02   118.77  3.000
 PGV  H1    O05  C05   107.79  3.000
 PGV  H06   O06  C06   108.62  3.000
 PGV  C03   O11  P     123.92  3.000
 PGV  C04   O12  P     119.89  3.000
 PGV  H14   O14  P     115.16  3.000
 PGV  C2    C1   O02   125.22  3.000
 PGV  C2    C1   O01   111.54  3.000
 PGV  O02   C1   O01   123.24  3.000
 PGV  H22   C2   H21   105.34  3.000
 PGV  H22   C2   C3    111.13  3.000
 PGV  H21   C2   C3    110.63  3.000
 PGV  H22   C2   C1    108.46  3.000
 PGV  H21   C2   C1    107.94  3.000
 PGV  C3    C2   C1    112.99  3.000
 PGV  H32   C3   H31   106.25  3.000
 PGV  H32   C3   C4    108.90  3.000
 PGV  H31   C3   C4    109.34  3.000
 PGV  H32   C3   C2    109.66  3.000
 PGV  H31   C3   C2    109.57  3.000
 PGV  C4    C3   C2    112.89  3.000
 PGV  H42   C4   H41   105.95  3.000
 PGV  H42   C4   C5    110.07  3.000
 PGV  H41   C4   C5    110.02  3.000
 PGV  H42   C4   C3    110.11  3.000
 PGV  H41   C4   C3    109.10  3.000
 PGV  C5    C4   C3    111.44  3.000
 PGV  H52   C5   H51   105.94  3.000
 PGV  H52   C5   C6    108.57  3.000
 PGV  H51   C5   C6    108.69  3.000
 PGV  H52   C5   C4    108.63  3.000
 PGV  H51   C5   C4    108.77  3.000
 PGV  C6    C5   C4    115.80  3.000
 PGV  H62   C6   H61   105.48  3.000
 PGV  H62   C6   C7    109.53  3.000
 PGV  H61   C6   C7    110.05  3.000
 PGV  H62   C6   C5    107.59  3.000
 PGV  H61   C6   C5    109.52  3.000
 PGV  C7    C6   C5    114.28  3.000
 PGV  H72   C7   H71   105.55  3.000
 PGV  H72   C7   C8    109.38  3.000
 PGV  H71   C7   C8    108.43  3.000
 PGV  H72   C7   C6    108.84  3.000
 PGV  H71   C7   C6    109.81  3.000
 PGV  C8    C7   C6    114.46  3.000
 PGV  H82   C8   H81   105.63  3.000
 PGV  H82   C8   C9    109.65  3.000
 PGV  H81   C8   C9    108.84  3.000
 PGV  H82   C8   C7    109.96  3.000
 PGV  H81   C8   C7    109.37  3.000
 PGV  C9    C8   C7    113.11  3.000
 PGV  H92   C9   H91   105.94  3.000
 PGV  H92   C9   C10   109.16  3.000
 PGV  H91   C9   C10   108.81  3.000
 PGV  H92   C9   C8    109.12  3.000
 PGV  H91   C9   C8    110.30  3.000
 PGV  C10   C9   C8    113.24  3.000
 PGV  H102  C10  H101  106.25  3.000
 PGV  H102  C10  C11   111.27  3.000
 PGV  H101  C10  C11   108.53  3.000
 PGV  H102  C10  C9    109.63  3.000
 PGV  H101  C10  C9    108.61  3.000
 PGV  C11   C10  C9    112.32  3.000
 PGV  H11   C11  C12   117.79  3.000
 PGV  H11   C11  C10   115.10  3.000
 PGV  C12   C11  C10   127.11  3.000
 PGV  H12   C12  C13   115.49  3.000
 PGV  H12   C12  C11   117.77  3.000
 PGV  C13   C12  C11   126.73  3.000
 PGV  H132  C13  H131  105.93  3.000
 PGV  H132  C13  C14   109.36  3.000
 PGV  H131  C13  C14   108.31  3.000
 PGV  H132  C13  C12   110.47  3.000
 PGV  H131  C13  C12   109.58  3.000
 PGV  C14   C13  C12   112.92  3.000
 PGV  H142  C14  H141  106.25  3.000
 PGV  H142  C14  C15   109.68  3.000
 PGV  H141  C14  C15   109.69  3.000
 PGV  H142  C14  C13   109.21  3.000
 PGV  H141  C14  C13   109.62  3.000
 PGV  C15   C14  C13   112.21  3.000
 PGV  H152  C15  H151  105.98  3.000
 PGV  H152  C15  C16   108.92  3.000
 PGV  H151  C15  C16   109.87  3.000
 PGV  H152  C15  C14   109.19  3.000
 PGV  H151  C15  C14   108.82  3.000
 PGV  C16   C15  C14   113.77  3.000
 PGV  H162  C16  H161  105.84  3.000
 PGV  H162  C16  C17   109.46  3.000
 PGV  H161  C16  C17   109.10  3.000
 PGV  H162  C16  C15   109.44  3.000
 PGV  H161  C16  C15   109.06  3.000
 PGV  C17   C16  C15   113.64  3.000
 PGV  H172  C17  H171  106.04  3.000
 PGV  H172  C17  C18   109.18  3.000
 PGV  H171  C17  C18   109.44  3.000
 PGV  H172  C17  C16   109.06  3.000
 PGV  H171  C17  C16   109.23  3.000
 PGV  C18   C17  C16   113.61  3.000
 PGV  H183  C18  H182  107.48  3.000
 PGV  H183  C18  H181  107.16  3.000
 PGV  H182  C18  H181  107.68  3.000
 PGV  H183  C18  C17   112.01  3.000
 PGV  H182  C18  C17   110.92  3.000
 PGV  H181  C18  C17   111.37  3.000
 PGV  C20   C19  O04   124.72  3.000
 PGV  C20   C19  O03   112.07  3.000
 PGV  O04   C19  O03   123.17  3.000
 PGV  H202  C20  H201  106.31  3.000
 PGV  H202  C20  C21   109.42  3.000
 PGV  H201  C20  C21   110.64  3.000
 PGV  H202  C20  C19   106.42  3.000
 PGV  H201  C20  C19   107.67  3.000
 PGV  C21   C20  C19   115.88  3.000
 PGV  H212  C21  H211  105.94  3.000
 PGV  H212  C21  C22   109.82  3.000
 PGV  H211  C21  C22   108.81  3.000
 PGV  H212  C21  C20   110.27  3.000
 PGV  H211  C21  C20   107.60  3.000
 PGV  C22   C21  C20   114.05  3.000
 PGV  H222  C22  H221  106.28  3.000
 PGV  H222  C22  C23   109.86  3.000
 PGV  H221  C22  C23   109.39  3.000
 PGV  H222  C22  C21   109.51  3.000
 PGV  H221  C22  C21   110.13  3.000
 PGV  C23   C22  C21   111.53  3.000
 PGV  H232  C23  H231  105.79  3.000
 PGV  H232  C23  C24   109.32  3.000
 PGV  H231  C23  C24   109.62  3.000
 PGV  H232  C23  C22   108.82  3.000
 PGV  H231  C23  C22   108.52  3.000
 PGV  C24   C23  C22   114.41  3.000
 PGV  H242  C24  H241  105.78  3.000
 PGV  H242  C24  C25   109.40  3.000
 PGV  H241  C24  C25   108.99  3.000
 PGV  H242  C24  C23   109.37  3.000
 PGV  H241  C24  C23   109.44  3.000
 PGV  C25   C24  C23   113.58  3.000
 PGV  H252  C25  H251  105.57  3.000
 PGV  H252  C25  C26   109.16  3.000
 PGV  H251  C25  C26   109.33  3.000
 PGV  H252  C25  C24   108.92  3.000
 PGV  H251  C25  C24   109.54  3.000
 PGV  C26   C25  C24   113.97  3.000
 PGV  H262  C26  H261  105.95  3.000
 PGV  H262  C26  C27   109.14  3.000
 PGV  H261  C26  C27   109.29  3.000
 PGV  H262  C26  C25   109.52  3.000
 PGV  H261  C26  C25   109.41  3.000
 PGV  C27   C26  C25   113.28  3.000
 PGV  H272  C27  H271  105.88  3.000
 PGV  H272  C27  C28   109.00  3.000
 PGV  H271  C27  C28   109.23  3.000
 PGV  H272  C27  C26   109.06  3.000
 PGV  H271  C27  C26   109.32  3.000
 PGV  C28   C27  C26   114.03  3.000
 PGV  H282  C28  H281  105.92  3.000
 PGV  H282  C28  C29   109.23  3.000
 PGV  H281  C28  C29   108.95  3.000
 PGV  H282  C28  C27   109.29  3.000
 PGV  H281  C28  C27   108.76  3.000
 PGV  C29   C28  C27   114.35  3.000
 PGV  H292  C29  H291  105.82  3.000
 PGV  H292  C29  C30   109.22  3.000
 PGV  H291  C29  C30   109.84  3.000
 PGV  H292  C29  C28   109.40  3.000
 PGV  H291  C29  C28   109.73  3.000
 PGV  C30   C29  C28   112.61  3.000
 PGV  H302  C30  H301  105.86  3.000
 PGV  H302  C30  C31   109.05  3.000
 PGV  H301  C30  C31   108.92  3.000
 PGV  H302  C30  C29   109.37  3.000
 PGV  H301  C30  C29   108.67  3.000
 PGV  C31   C30  C29   114.61  3.000
 PGV  H312  C31  H311  105.98  3.000
 PGV  H312  C31  C32   109.45  3.000
 PGV  H311  C31  C32   109.14  3.000
 PGV  H312  C31  C30   108.24  3.000
 PGV  H311  C31  C30   109.56  3.000
 PGV  C32   C31  C30   114.15  3.000
 PGV  H322  C32  H321  105.97  3.000
 PGV  H322  C32  C33   108.48  3.000
 PGV  H321  C32  C33   109.23  3.000
 PGV  H322  C32  C31   109.47  3.000
 PGV  H321  C32  C31   109.30  3.000
 PGV  C33   C32  C31   114.07  3.000
 PGV  H332  C33  H331  105.85  3.000
 PGV  H332  C33  C34   109.42  3.000
 PGV  H331  C33  C34   109.10  3.000
 PGV  H332  C33  C32   109.29  3.000
 PGV  H331  C33  C32   108.75  3.000
 PGV  C34   C33  C32   114.11  3.000
 PGV  H343  C34  H342  107.54  3.000
 PGV  H343  C34  H341  107.55  3.000
 PGV  H342  C34  H341  107.26  3.000
 PGV  H343  C34  C33   111.13  3.000
 PGV  H342  C34  C33   111.97  3.000
 PGV  H341  C34  C33   111.18  3.000
 PGV  C19   O03  C01   118.96  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
 PGV  Var_01  C13   C12  C11  C10    -0.14   0.0  2
 PGV  Var_02  C02   C03  O11  P    -121.01  30.0  2
 PGV  Var_03  C05   C04  O12  P     166.27  30.0  1
 PGV  Var_04  O04   C19  O03  C01    -1.13  30.0  3
 PGV  Var_05  O02   C1   O01  C02    -0.27  30.0  3
 PGV  Var_06  O12   P    O11  C03   -51.11  30.0  1
 PGV  Var_07  O11   P    O12  C04   -77.16  30.0  1
 PGV  Var_08  C3    C2   C1   O01   177.13  30.0  3
 PGV  Var_09  C21   C20  C19  O03    39.29  30.0  3
 PGV  Var_10  C4    C3   C2   C1    178.40  30.0  3
 PGV  Var_11  C5    C4   C3   C2   -178.28  30.0  3
 PGV  Var_12  C6    C5   C4   C3   -178.43  30.0  3
 PGV  Var_13  C7    C6   C5   C4    -60.87  30.0  3
 PGV  Var_14  C8    C7   C6   C5     95.82  30.0  3
 PGV  Var_15  C9    C8   C7   C6     72.71  30.0  3
 PGV  Var_16  C10   C9   C8   C7   -176.72  30.0  3
 PGV  Var_17  C11   C10  C9   C8     67.88  30.0  3
 PGV  Var_18  C12   C11  C10  C9   -110.41  30.0  3
 PGV  Var_19  C14   C13  C12  C11   149.27  30.0  3
 PGV  Var_20  C15   C14  C13  C12   178.73  30.0  3
 PGV  Var_21  C16   C15  C14  C13  -173.07  30.0  3
 PGV  Var_22  C17   C16  C15  C14  -175.90  30.0  3
 PGV  Var_23  C18   C17  C16  C15   -67.16  30.0  3
 PGV  Var_24  C22   C21  C20  C19    65.06  30.0  3
 PGV  Var_25  C23   C22  C21  C20   179.82  30.0  3
 PGV  Var_26  C24   C23  C22  C21  -174.50  30.0  3
 PGV  Var_27  C25   C24  C23  C22  -175.99  30.0  3
 PGV  Var_28  C26   C25  C24  C23   -61.98  30.0  3
 PGV  Var_29  C27   C26  C25  C24  -177.69  30.0  3
 PGV  Var_30  C28   C27  C26  C25   178.67  30.0  3
 PGV  Var_31  C29   C28  C27  C26    60.94  30.0  3
 PGV  Var_32  C30   C29  C28  C27   174.72  30.0  3
 PGV  Var_33  C31   C30  C29  C28  -179.40  30.0  3
 PGV  Var_34  C32   C31  C30  C29   -65.40  30.0  3
 PGV  Var_35  C33   C32  C31  C30  -176.41  30.0  3
 PGV  Var_36  C34   C33  C32  C31    65.24  30.0  3
 PGV  Var_37  H181  C18  C17  C16  -176.79  30.0  3
 PGV  Var_38  H011  C01  O03  C19   -43.61  30.0  2
 PGV  Var_39  H341  C34  C33  C32   175.63  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
 PGV  chir_02  C02  C01  C03  O01  positiv
 PGV  chir_03  C05  O05  C04  C06  positiv
 PGV  chir_04  P    O12  O13  O14  both

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
 PGV  plan-1  O01  0.020
 PGV  plan-1  O02  0.020
 PGV  plan-1  C1   0.020
 PGV  plan-1  C2   0.020
 PGV  plan-2  O04  0.020
 PGV  plan-2  C19  0.020
 PGV  plan-2  C20  0.020
 PGV  plan-2  O03  0.020
 PGV  plan-3  C10  0.020
 PGV  plan-3  C11  0.020
 PGV  plan-3  C12  0.020
 PGV  plan-3  C13  0.020
 PGV  plan-3  H11  0.020
 PGV  plan-3  H12  0.020

