# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 22:31:08 2022
#   Inital geometry file: a 258 line input string
#   Ligand name: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dihexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC
#
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
 PEF  PEF  '(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dihexadecanoate'  ligand  120  47  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PEF
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
 PEF  C2    C  CH1    0  -0.029  -4.3453   2.1533   -0.9382
 PEF  C1    C  CH2    0  -0.168  -5.0269   0.9416   -0.3311
 PEF  N     N  NH2    0  -0.807  -3.3418  -1.7235    4.9741
 PEF  C3    C  CH2    0  -0.225  -3.8538   3.1939    0.0466
 PEF  C4    C  CH2    0  -0.150  -3.2226  -2.6482    2.7133
 PEF  C5    C  CH2    0  -0.320  -2.4961  -2.4201    4.0189
 PEF  C11   C  CH2    0  -0.583  -2.1168   0.9900   -3.6470
 PEF  C12   C  CH2    0  -0.418  -2.1332   1.0672   -5.1663
 PEF  C13   C  CH2    0  -0.416  -0.8067   0.6167   -5.7655
 PEF  C14   C  CH2    0  -0.413  -0.7693   0.7271   -7.2841
 PEF  C15   C  CH2    0  -0.412   0.5549   0.2677   -7.8814
 PEF  C16   C  CH2    0  -0.412   0.6106   0.3938   -9.3986
 PEF  C17   C  CH2    0  -0.411   1.9355  -0.0720   -9.9898
 PEF  C18   C  CH2    0  -0.412   1.9996   0.0552  -11.5065
 PEF  C19   C  CH2    0  -0.411   3.3250  -0.4163  -12.0923
 PEF  C20   C  CH2    0  -0.411   3.3938  -0.2939  -13.6092
 PEF  C21   C  CH2    0  -0.411   4.7195  -0.7706  -14.1901
 PEF  C22   C  CH2    0  -0.411   4.7921  -0.6533  -15.7073
 PEF  C23   C  CH2    0  -0.406   6.1183  -1.1333  -16.2838
 PEF  C24   C  CH2    0  -0.418   6.1976  -1.0151  -17.8009
 PEF  C25   C  CH3    0  -0.662   7.5269  -1.5014  -18.3619
 PEF  C30   C  C      0   0.629  -3.0911   2.3386    2.1356
 PEF  C31   C  CH2    0  -0.586  -1.8943   1.7119    2.7918
 PEF  C32   C  CH2    0  -0.428  -1.9393   1.7533    4.3113
 PEF  C33   C  CH2    0  -0.423  -0.7029   1.1186    4.9323
 PEF  C34   C  CH2    0  -0.414  -0.7231   1.1244    6.4551
 PEF  C35   C  CH2    0  -0.410   0.5374   0.5241    7.0641
 PEF  C36   C  CH2    0  -0.412   0.5577   0.5583    8.5871
 PEF  C37   C  CH2    0  -0.411   1.8440  -0.0076    9.1758
 PEF  C38   C  CH2    0  -0.412   1.8912   0.0402   10.6978
 PEF  C39   C  CH2    0  -0.411   3.1945  -0.5018   11.2716
 PEF  C40   C  CH2    0  -0.411   3.2575  -0.4474   12.7927
 PEF  C41   C  CH2    0  -0.411   4.5711  -0.9744   13.3572
 PEF  C42   C  CH2    0  -0.411   4.6442  -0.9138   14.8776
 PEF  C43   C  CH2    0  -0.406   5.9638  -1.4311   15.4366
 PEF  C44   C  CH2    0  -0.419   6.0466  -1.3614   16.9564
 PEF  C45   C  CH3    0  -0.662   7.3713  -1.8785   17.5002
 PEF  O4    O  O      0  -0.452  -4.4777   1.4522   -3.5550
 PEF  O5    O  O      0  -0.456  -4.1624   2.5002    2.6615
 PEF  O2    O  O2     0  -0.465  -3.2206   1.7574   -1.7301
 PEF  O3    O  O2     0  -0.463  -2.8132   2.7051    0.8844
 PEF  O1P   O  O      0  -0.799  -5.9559  -1.3177    1.3725
 PEF  O2P   O  OP    -1  -0.796  -4.1419  -2.3196   -0.1799
 PEF  O3P   O  O2     0  -0.608  -4.1024   0.1865    0.4151
 PEF  O4P   O  O2     0  -0.607  -3.4815  -1.3875    2.1160
 PEF  P     P  P      0   1.350  -4.5444  -1.3290    0.8701
 PEF  H21   H  HCH1   0   0.266  -5.0897   2.6605   -1.5603
 PEF  H11   H  HCH2   0   0.226  -5.8548   1.2990    0.2906
 PEF  H12   H  HCH2   0   0.226  -5.4690   0.3511   -1.1419
 PEF  HN1   H  HNH2   0   0.347  -2.8234  -1.5456    5.8244
 PEF  HN2   H  HNH2   0   0.347  -3.5924  -0.8162    4.6020
 PEF  H31   H  HCH2   0   0.251  -4.7011   3.5601    0.6272
 PEF  H32   H  HCH2   0   0.264  -3.4337   4.0376   -0.5021
 PEF  H41   H  HCH2   0   0.201  -4.1542  -3.1922    2.9101
 PEF  H42   H  HCH2   0   0.212  -2.6061  -3.2695    2.0560
 PEF  H51   H  HCH2   0   0.226  -2.2363  -3.3995    4.4281
 PEF  H52   H  HCH2   0   0.201  -1.5449  -1.9116    3.8056
 PEF  H112  H  HCH2   0   0.264  -1.2936   1.5820   -3.2402
 PEF  H111  H  HCH2   0   0.277  -1.9265  -0.0408   -3.3248
 PEF  H122  H  HCH2   0   0.226  -2.9416   0.4500   -5.5654
 PEF  H121  H  HCH2   0   0.225  -2.3433   2.0943   -5.4791
 PEF  H132  H  HCH2   0   0.212   0.0075   1.2134   -5.3395
 PEF  H131  H  HCH2   0   0.213  -0.6084  -0.4196   -5.4703
 PEF  H142  H  HCH2   0   0.209  -1.5868   0.1376   -7.7137
 PEF  H141  H  HCH2   0   0.208  -0.9588   1.7659   -7.5767
 PEF  H152  H  HCH2   0   0.207   1.3723   0.8485   -7.4394
 PEF  H151  H  HCH2   0   0.207   0.7379  -0.7747   -7.5970
 PEF  H162  H  HCH2   0   0.206  -0.2083  -0.1836   -9.8422
 PEF  H161  H  HCH2   0   0.206   0.4329   1.4371   -9.6830
 PEF  H172  H  HCH2   0   0.206   2.7540   0.5033   -9.5426
 PEF  H171  H  HCH2   0   0.206   2.1110  -1.1159   -9.7060
 PEF  H182  H  HCH2   0   0.206   1.1803  -0.5183  -11.9543
 PEF  H181  H  HCH2   0   0.206   1.8278   1.0994  -11.7913
 PEF  H192  H  HCH2   0   0.206   4.1440   0.1578  -11.6444
 PEF  H191  H  HCH2   0   0.206   3.4964  -1.4599  -11.8049
 PEF  H202  H  HCH2   0   0.206   2.5742  -0.8666  -14.0574
 PEF  H201  H  HCH2   0   0.206   3.2255   0.7498  -13.8977
 PEF  H212  H  HCH2   0   0.206   5.5387  -0.1970  -13.7422
 PEF  H211  H  HCH2   0   0.206   4.8878  -1.8137  -13.8989
 PEF  H222  H  HCH2   0   0.206   3.9724  -1.2260  -16.1556
 PEF  H221  H  HCH2   0   0.205   4.6260   0.3899  -15.9993
 PEF  H232  H  HCH2   0   0.205   6.9379  -0.5624  -15.8330
 PEF  H231  H  HCH2   0   0.205   6.2837  -2.1772  -15.9936
 PEF  H242  H  HCH2   0   0.210   5.3783  -1.5843  -18.2510
 PEF  H241  H  HCH2   0   0.210   6.0362   0.0278  -18.0917
 PEF  H252  H  HCH3   0   0.225   7.5713  -1.3913  -19.4461
 PEF  H251  H  HCH3   0   0.215   8.3616  -0.9397  -17.9381
 PEF  H253  H  HCH3   0   0.216   7.6899  -2.5558  -18.1307
 PEF  H312  H  HCH2   0   0.257  -0.9824   2.1849    2.4201
 PEF  H311  H  HCH2   0   0.281  -1.8618   0.6735    2.4458
 PEF  H322  H  HCH2   0   0.217  -2.8353   1.2422    4.6714
 PEF  H321  H  HCH2   0   0.227  -2.0240   2.7899    4.6505
 PEF  H332  H  HCH2   0   0.215   0.1907   1.6458    4.5805
 PEF  H331  H  HCH2   0   0.215  -0.5995   0.0877    4.5764
 PEF  H342  H  HCH2   0   0.205  -1.6018   0.5749    6.8125
 PEF  H341  H  HCH2   0   0.210  -0.8455   2.1531    6.8114
 PEF  H352  H  HCH2   0   0.207   1.4117   1.0619    6.6803
 PEF  H351  H  HCH2   0   0.207   0.6483  -0.5115    6.7235
 PEF  H362  H  HCH2   0   0.207  -0.3005   0.0010    8.9787
 PEF  H361  H  HCH2   0   0.206   0.4277   1.5919    8.9273
 PEF  H372  H  HCH2   0   0.206   2.6986   0.5461    8.7704
 PEF  H371  H  HCH2   0   0.206   1.9717  -1.0436    8.8420
 PEF  H382  H  HCH2   0   0.206   1.0481  -0.5269   11.1081
 PEF  H381  H  HCH2   0   0.205   1.7506   1.0743   11.0321
 PEF  H392  H  HCH2   0   0.206   4.0350   0.0639   10.8538
 PEF  H391  H  HCH2   0   0.206   3.3345  -1.5370   10.9402
 PEF  H402  H  HCH2   0   0.206   2.4242  -1.0212   13.2133
 PEF  H401  H  HCH2   0   0.205   3.1096   0.5866   13.1245
 PEF  H412  H  HCH2   0   0.206   5.4029  -0.4020   12.9312
 PEF  H411  H  HCH2   0   0.206   4.7183  -2.0094   13.0282
 PEF  H422  H  HCH2   0   0.206   3.8167  -1.4909   15.3054
 PEF  H421  H  HCH2   0   0.205   4.4922   0.1205   15.2065
 PEF  H432  H  HCH2   0   0.205   6.7909  -0.8577   15.0026
 PEF  H431  H  HCH2   0   0.205   6.1145  -2.4675   15.1136
 PEF  H442  H  HCH2   0   0.210   5.2218  -1.9355   17.3903
 PEF  H441  H  HCH2   0   0.209   5.8966  -0.3263   17.2795
 PEF  H452  H  HCH3   0   0.225   7.4190  -1.7998   18.5870
 PEF  H451  H  HCH3   0   0.216   7.5225  -2.9275   17.2389
 PEF  H453  H  HCH3   0   0.215   8.2114  -1.3142   17.0906
 PEF  C10   C  C      0   0.609  -3.4057   1.4227   -3.0035

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
 PEF  C2   C1    single  1.517  0.020  1.517
 PEF  C2   C3    single  1.515  0.020  1.515
 PEF  C2   O2    single  1.431  0.020  1.431
 PEF  C2   H21   single  0.970  0.020  1.090
 PEF  C1   O3P   single  1.408  0.020  1.408
 PEF  C1   H11   single  0.970  0.020  1.090
 PEF  C1   H12   single  0.970  0.020  1.090
 PEF  N    C5    single  1.454  0.020  1.454
 PEF  N    HN1   single  0.890  0.020  1.040
 PEF  N    HN2   single  0.890  0.020  1.040
 PEF  C3   O3    single  1.423  0.020  1.423
 PEF  C3   H31   single  0.970  0.020  1.090
 PEF  C3   H32   single  0.970  0.020  1.090
 PEF  C4   C5    single  1.511  0.020  1.511
 PEF  C4   O4P   single  1.419  0.020  1.419
 PEF  C4   H41   single  0.970  0.020  1.090
 PEF  C4   H42   single  0.970  0.020  1.090
 PEF  C5   H51   single  0.970  0.020  1.090
 PEF  C5   H52   single  0.970  0.020  1.090
 PEF  C10  C11   single  1.504  0.020  1.504
 PEF  C10  O4    double  1.206  0.020  1.206
 PEF  C10  O2    single  1.330  0.020  1.330
 PEF  C11  C12   single  1.521  0.020  1.521
 PEF  C11  H112  single  0.970  0.020  1.090
 PEF  C11  H111  single  0.970  0.020  1.090
 PEF  C12  C13   single  1.524  0.020  1.524
 PEF  C12  H122  single  0.970  0.020  1.090
 PEF  C12  H121  single  0.970  0.020  1.090
 PEF  C13  C14   single  1.523  0.020  1.523
 PEF  C13  H132  single  0.970  0.020  1.090
 PEF  C13  H131  single  0.970  0.020  1.090
 PEF  C14  C15   single  1.524  0.020  1.524
 PEF  C14  H142  single  0.970  0.020  1.090
 PEF  C14  H141  single  0.970  0.020  1.090
 PEF  C15  C16   single  1.523  0.020  1.523
 PEF  C15  H152  single  0.970  0.020  1.090
 PEF  C15  H151  single  0.970  0.020  1.090
 PEF  C16  C17   single  1.524  0.020  1.524
 PEF  C16  H162  single  0.970  0.020  1.090
 PEF  C16  H161  single  0.970  0.020  1.090
 PEF  C17  C18   single  1.523  0.020  1.523
 PEF  C17  H172  single  0.970  0.020  1.090
 PEF  C17  H171  single  0.970  0.020  1.090
 PEF  C18  C19   single  1.524  0.020  1.524
 PEF  C18  H182  single  0.970  0.020  1.090
 PEF  C18  H181  single  0.970  0.020  1.090
 PEF  C19  C20   single  1.523  0.020  1.523
 PEF  C19  H192  single  0.970  0.020  1.090
 PEF  C19  H191  single  0.970  0.020  1.090
 PEF  C20  C21   single  1.524  0.020  1.524
 PEF  C20  H202  single  0.970  0.020  1.090
 PEF  C20  H201  single  0.970  0.020  1.090
 PEF  C21  C22   single  1.523  0.020  1.523
 PEF  C21  H212  single  0.970  0.020  1.090
 PEF  C21  H211  single  0.970  0.020  1.090
 PEF  C22  C23   single  1.524  0.020  1.524
 PEF  C22  H222  single  0.970  0.020  1.090
 PEF  C22  H221  single  0.970  0.020  1.090
 PEF  C23  C24   single  1.524  0.020  1.524
 PEF  C23  H232  single  0.970  0.020  1.090
 PEF  C23  H231  single  0.970  0.020  1.090
 PEF  C24  C25   single  1.523  0.020  1.523
 PEF  C24  H242  single  0.970  0.020  1.090
 PEF  C24  H241  single  0.970  0.020  1.090
 PEF  C25  H252  single  0.970  0.020  1.090
 PEF  C25  H251  single  0.970  0.020  1.090
 PEF  C25  H253  single  0.970  0.020  1.090
 PEF  C30  C31   single  1.502  0.020  1.502
 PEF  C30  O5    double  1.204  0.020  1.204
 PEF  C30  O3    single  1.333  0.020  1.333
 PEF  C31  C32   single  1.521  0.020  1.521
 PEF  C31  H312  single  0.970  0.020  1.090
 PEF  C31  H311  single  0.970  0.020  1.090
 PEF  C32  C33   single  1.522  0.020  1.522
 PEF  C32  H322  single  0.970  0.020  1.090
 PEF  C32  H321  single  0.970  0.020  1.090
 PEF  C33  C34   single  1.523  0.020  1.523
 PEF  C33  H332  single  0.970  0.020  1.090
 PEF  C33  H331  single  0.970  0.020  1.090
 PEF  C34  C35   single  1.523  0.020  1.523
 PEF  C34  H342  single  0.970  0.020  1.090
 PEF  C34  H341  single  0.970  0.020  1.090
 PEF  C35  C36   single  1.523  0.020  1.523
 PEF  C35  H352  single  0.970  0.020  1.090
 PEF  C35  H351  single  0.970  0.020  1.090
 PEF  C36  C37   single  1.524  0.020  1.524
 PEF  C36  H362  single  0.970  0.020  1.090
 PEF  C36  H361  single  0.970  0.020  1.090
 PEF  C37  C38   single  1.523  0.020  1.523
 PEF  C37  H372  single  0.970  0.020  1.090
 PEF  C37  H371  single  0.970  0.020  1.090
 PEF  C38  C39   single  1.524  0.020  1.524
 PEF  C38  H382  single  0.970  0.020  1.090
 PEF  C38  H381  single  0.970  0.020  1.090
 PEF  C39  C40   single  1.523  0.020  1.523
 PEF  C39  H392  single  0.970  0.020  1.090
 PEF  C39  H391  single  0.970  0.020  1.090
 PEF  C40  C41   single  1.524  0.020  1.524
 PEF  C40  H402  single  0.970  0.020  1.090
 PEF  C40  H401  single  0.970  0.020  1.090
 PEF  C41  C42   single  1.523  0.020  1.523
 PEF  C41  H412  single  0.970  0.020  1.090
 PEF  C41  H411  single  0.970  0.020  1.090
 PEF  C42  C43   single  1.524  0.020  1.524
 PEF  C42  H422  single  0.970  0.020  1.090
 PEF  C42  H421  single  0.970  0.020  1.090
 PEF  C43  C44   single  1.524  0.020  1.524
 PEF  C43  H432  single  0.970  0.020  1.090
 PEF  C43  H431  single  0.970  0.020  1.090
 PEF  C44  C45   single  1.522  0.020  1.522
 PEF  C44  H442  single  0.970  0.020  1.090
 PEF  C44  H441  single  0.970  0.020  1.090
 PEF  C45  H452  single  0.970  0.020  1.090
 PEF  C45  H451  single  0.970  0.020  1.090
 PEF  C45  H453  single  0.970  0.020  1.090
 PEF  O1P  P     deloc   1.498  0.020  1.498
 PEF  O2P  P     deloc   1.499  0.020  1.499
 PEF  O3P  P     single  1.643  0.020  1.643
 PEF  O4P  P     single  1.639  0.020  1.639

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
 PEF  H21   C2   O2    110.37  3.000
 PEF  H21   C2   C3    105.78  3.000
 PEF  O2    C2   C3    107.15  3.000
 PEF  H21   C2   C1    106.97  3.000
 PEF  O2    C2   C1    110.70  3.000
 PEF  C3    C2   C1    115.74  3.000
 PEF  H12   C1   H11   106.91  3.000
 PEF  H12   C1   O3P   111.59  3.000
 PEF  H11   C1   O3P   111.75  3.000
 PEF  H12   C1   C2    108.39  3.000
 PEF  H11   C1   C2    107.83  3.000
 PEF  O3P   C1   C2    110.21  3.000
 PEF  HN2   N    HN1   106.15  3.000
 PEF  HN2   N    C5    109.39  3.000
 PEF  HN1   N    C5    109.79  3.000
 PEF  H32   C3   H31   107.90  3.000
 PEF  H32   C3   O3    106.28  3.000
 PEF  H31   C3   O3    111.73  3.000
 PEF  H32   C3   C2    109.23  3.000
 PEF  H31   C3   C2    108.95  3.000
 PEF  O3    C3   C2    112.59  3.000
 PEF  H42   C4   H41   107.74  3.000
 PEF  H42   C4   O4P   110.76  3.000
 PEF  H41   C4   O4P   111.18  3.000
 PEF  H42   C4   C5    109.48  3.000
 PEF  H41   C4   C5    109.16  3.000
 PEF  O4P   C4   C5    108.50  3.000
 PEF  H52   C5   H51   106.35  3.000
 PEF  H52   C5   C4    108.55  3.000
 PEF  H51   C5   C4    107.61  3.000
 PEF  H52   C5   N     114.15  3.000
 PEF  H51   C5   N     108.77  3.000
 PEF  C4    C5   N     111.12  3.000
 PEF  H111  C11  H112  105.62  3.000
 PEF  H111  C11  C12   110.06  3.000
 PEF  H112  C11  C12   110.64  3.000
 PEF  H111  C11  C10   107.06  3.000
 PEF  H112  C11  C10   109.29  3.000
 PEF  C12   C11  C10   113.79  3.000
 PEF  H121  C12  H122  106.49  3.000
 PEF  H121  C12  C13   109.41  3.000
 PEF  H122  C12  C13   109.48  3.000
 PEF  H121  C12  C11   109.59  3.000
 PEF  H122  C12  C11   110.13  3.000
 PEF  C13   C12  C11   111.61  3.000
 PEF  H131  C13  H132  106.02  3.000
 PEF  H131  C13  C14   109.43  3.000
 PEF  H132  C13  C14   109.26  3.000
 PEF  H131  C13  C12   109.35  3.000
 PEF  H132  C13  C12   109.46  3.000
 PEF  C14   C13  C12   113.08  3.000
 PEF  H141  C14  H142  106.05  3.000
 PEF  H141  C14  C15   109.36  3.000
 PEF  H142  C14  C15   109.42  3.000
 PEF  H141  C14  C13   109.31  3.000
 PEF  H142  C14  C13   109.49  3.000
 PEF  C15   C14  C13   112.98  3.000
 PEF  H151  C15  H152  105.96  3.000
 PEF  H151  C15  C16   109.34  3.000
 PEF  H152  C15  C16   109.30  3.000
 PEF  H151  C15  C14   109.28  3.000
 PEF  H152  C15  C14   109.29  3.000
 PEF  C16   C15  C14   113.40  3.000
 PEF  H161  C16  H162  105.99  3.000
 PEF  H161  C16  C17   109.35  3.000
 PEF  H162  C16  C17   109.37  3.000
 PEF  H161  C16  C15   109.35  3.000
 PEF  H162  C16  C15   109.41  3.000
 PEF  C17   C16  C15   113.13  3.000
 PEF  H171  C17  H172  105.95  3.000
 PEF  H171  C17  C18   109.30  3.000
 PEF  H172  C17  C18   109.33  3.000
 PEF  H171  C17  C16   109.27  3.000
 PEF  H172  C17  C16   109.31  3.000
 PEF  C18   C17  C16   113.41  3.000
 PEF  H181  C18  H182  105.98  3.000
 PEF  H181  C18  C19   109.35  3.000
 PEF  H182  C18  C19   109.35  3.000
 PEF  H181  C18  C17   109.37  3.000
 PEF  H182  C18  C17   109.37  3.000
 PEF  C19   C18  C17   113.17  3.000
 PEF  H191  C19  H192  105.95  3.000
 PEF  H191  C19  C20   109.30  3.000
 PEF  H192  C19  C20   109.34  3.000
 PEF  H191  C19  C18   109.26  3.000
 PEF  H192  C19  C18   109.32  3.000
 PEF  C20   C19  C18   113.40  3.000
 PEF  H201  C20  H202  105.98  3.000
 PEF  H201  C20  C21   109.34  3.000
 PEF  H202  C20  C21   109.35  3.000
 PEF  H201  C20  C19   109.37  3.000
 PEF  H202  C20  C19   109.36  3.000
 PEF  C21   C20  C19   113.19  3.000
 PEF  H211  C21  H212  105.95  3.000
 PEF  H211  C21  C22   109.31  3.000
 PEF  H212  C21  C22   109.34  3.000
 PEF  H211  C21  C20   109.27  3.000
 PEF  H212  C21  C20   109.32  3.000
 PEF  C22   C21  C20   113.39  3.000
 PEF  H221  C22  H222  105.97  3.000
 PEF  H221  C22  C23   109.33  3.000
 PEF  H222  C22  C23   109.37  3.000
 PEF  H221  C22  C21   109.36  3.000
 PEF  H222  C22  C21   109.36  3.000
 PEF  C23   C22  C21   113.20  3.000
 PEF  H231  C23  H232  105.93  3.000
 PEF  H231  C23  C24   109.25  3.000
 PEF  H232  C23  C24   109.28  3.000
 PEF  H231  C23  C22   109.34  3.000
 PEF  H232  C23  C22   109.34  3.000
 PEF  C24   C23  C22   113.43  3.000
 PEF  H241  C24  H242  106.01  3.000
 PEF  H241  C24  C25   109.58  3.000
 PEF  H242  C24  C25   109.63  3.000
 PEF  H241  C24  C23   109.31  3.000
 PEF  H242  C24  C23   109.27  3.000
 PEF  C25   C24  C23   112.80  3.000
 PEF  H253  C25  H251  107.49  3.000
 PEF  H253  C25  H252  107.57  3.000
 PEF  H251  C25  H252  107.63  3.000
 PEF  H253  C25  C24   111.16  3.000
 PEF  H251  C25  C24   111.11  3.000
 PEF  H252  C25  C24   111.69  3.000
 PEF  O3    C30  O5    123.94  3.000
 PEF  O3    C30  C31   111.02  3.000
 PEF  O5    C30  C31   125.03  3.000
 PEF  H311  C31  H312  106.16  3.000
 PEF  H311  C31  C32   110.03  3.000
 PEF  H312  C31  C32   110.66  3.000
 PEF  H311  C31  C30   106.33  3.000
 PEF  H312  C31  C30   109.62  3.000
 PEF  C32   C31  C30   113.68  3.000
 PEF  H321  C32  H322  106.12  3.000
 PEF  H321  C32  C33   109.36  3.000
 PEF  H322  C32  C33   109.67  3.000
 PEF  H321  C32  C31   109.75  3.000
 PEF  H322  C32  C31   109.93  3.000
 PEF  C33   C32  C31   111.85  3.000
 PEF  H331  C33  H332  105.76  3.000
 PEF  H331  C33  C34   109.25  3.000
 PEF  H332  C33  C34   109.27  3.000
 PEF  H331  C33  C32   109.67  3.000
 PEF  H332  C33  C32   109.32  3.000
 PEF  C34   C33  C32   113.30  3.000
 PEF  H341  C34  H342  105.97  3.000
 PEF  H341  C34  C35   109.42  3.000
 PEF  H342  C34  C35   109.60  3.000
 PEF  H341  C34  C33   109.28  3.000
 PEF  H342  C34  C33   109.56  3.000
 PEF  C35   C34  C33   112.79  3.000
 PEF  H351  C35  H352  105.91  3.000
 PEF  H351  C35  C36   109.30  3.000
 PEF  H352  C35  C36   109.17  3.000
 PEF  H351  C35  C34   109.39  3.000
 PEF  H352  C35  C34   109.08  3.000
 PEF  C36   C35  C34   113.70  3.000
 PEF  H361  C36  H362  106.01  3.000
 PEF  H361  C36  C37   109.30  3.000
 PEF  H362  C36  C37   109.53  3.000
 PEF  H361  C36  C35   109.26  3.000
 PEF  H362  C36  C35   109.60  3.000
 PEF  C37   C36  C35   112.90  3.000
 PEF  H371  C37  H372  105.91  3.000
 PEF  H371  C37  C38   109.29  3.000
 PEF  H372  C37  C38   109.24  3.000
 PEF  H371  C37  C36   109.38  3.000
 PEF  H372  C37  C36   109.13  3.000
 PEF  C38   C37  C36   113.61  3.000
 PEF  H381  C38  H382  105.99  3.000
 PEF  H381  C38  C39   109.30  3.000
 PEF  H382  C38  C39   109.45  3.000
 PEF  H381  C38  C37   109.29  3.000
 PEF  H382  C38  C37   109.51  3.000
 PEF  C39   C38  C37   113.05  3.000
 PEF  H391  C39  H392  105.92  3.000
 PEF  H391  C39  C40   109.29  3.000
 PEF  H392  C39  C40   109.29  3.000
 PEF  H391  C39  C38   109.35  3.000
 PEF  H392  C39  C38   109.20  3.000
 PEF  C40   C39  C38   113.50  3.000
 PEF  H401  C40  H402  105.97  3.000
 PEF  H401  C40  C41   109.30  3.000
 PEF  H402  C40  C41   109.41  3.000
 PEF  H401  C40  C39   109.30  3.000
 PEF  H402  C40  C39   109.45  3.000
 PEF  C41   C40  C39   113.15  3.000
 PEF  H411  C41  H412  105.94  3.000
 PEF  H411  C41  C42   109.31  3.000
 PEF  H412  C41  C42   109.32  3.000
 PEF  H411  C41  C40   109.34  3.000
 PEF  H412  C41  C40   109.25  3.000
 PEF  C42   C41  C40   113.41  3.000
 PEF  H421  C42  H422  105.97  3.000
 PEF  H421  C42  C43   109.30  3.000
 PEF  H422  C42  C43   109.39  3.000
 PEF  H421  C42  C41   109.29  3.000
 PEF  H422  C42  C41   109.42  3.000
 PEF  C43   C42  C41   113.22  3.000
 PEF  H431  C43  H432  105.92  3.000
 PEF  H431  C43  C44   109.25  3.000
 PEF  H432  C43  C44   109.28  3.000
 PEF  H431  C43  C42   109.39  3.000
 PEF  H432  C43  C42   109.31  3.000
 PEF  C44   C43  C42   113.42  3.000
 PEF  H441  C44  H442  106.01  3.000
 PEF  H441  C44  C45   109.57  3.000
 PEF  H442  C44  C45   109.63  3.000
 PEF  H441  C44  C43   109.28  3.000
 PEF  H442  C44  C43   109.30  3.000
 PEF  C45   C44  C43   112.83  3.000
 PEF  H453  C45  H451  107.48  3.000
 PEF  H453  C45  H452  107.63  3.000
 PEF  H451  C45  H452  107.56  3.000
 PEF  H453  C45  C44   111.10  3.000
 PEF  H451  C45  C44   111.19  3.000
 PEF  H452  C45  C44   111.68  3.000
 PEF  C10   O2   C2    119.35  3.000
 PEF  C30   O3   C3    119.66  3.000
 PEF  P     O3P  C1    117.71  3.000
 PEF  P     O4P  C4    118.04  3.000
 PEF  O4P   P    O3P    93.96  3.000
 PEF  O4P   P    O2P   109.56  3.000
 PEF  O3P   P    O2P   110.09  3.000
 PEF  O4P   P    O1P   110.88  3.000
 PEF  O3P   P    O1P   109.84  3.000
 PEF  O2P   P    O1P   119.53  3.000
 PEF  O2    C10  O4    123.75  3.000
 PEF  O2    C10  C11   111.28  3.000
 PEF  O4    C10  C11   124.97  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
 PEF  Var_01  C11   C10  O2   C2   -177.89  30.0  2
 PEF  Var_02  O1P   P    O3P  C1    -43.63  30.0  3
 PEF  Var_03  O4P   C4   C5   N      65.30  30.0  2
 PEF  Var_04  C31   C30  O3   C3    173.59  30.0  2
 PEF  Var_05  C13   C12  C11  C10  -179.92  30.0  3
 PEF  Var_06  C14   C13  C12  C11  -177.98  30.0  3
 PEF  Var_07  C15   C14  C13  C12  -179.63  30.0  3
 PEF  Var_08  C16   C15  C14  C13  -179.13  30.0  3
 PEF  Var_09  C17   C16  C15  C14  -179.79  30.0  3
 PEF  Var_10  C18   C17  C16  C15  -179.83  30.0  3
 PEF  Var_11  C19   C18  C17  C16  -179.81  30.0  3
 PEF  Var_12  C20   C19  C18  C17   179.89  30.0  3
 PEF  Var_13  C21   C20  C19  C18  -179.83  30.0  3
 PEF  Var_14  C22   C21  C20  C19   179.87  30.0  3
 PEF  Var_15  C23   C22  C21  C20  -179.90  30.0  3
 PEF  Var_16  C24   C23  C22  C21  -179.86  30.0  3
 PEF  Var_17  C25   C24  C23  C22  -179.87  30.0  3
 PEF  Var_18  C33   C32  C31  C30  -179.52  30.0  3
 PEF  Var_19  C34   C33  C32  C31  -179.17  30.0  3
 PEF  Var_20  C35   C34  C33  C32  -178.30  30.0  3
 PEF  Var_21  C36   C35  C34  C33   178.23  30.0  3
 PEF  Var_22  C37   C36  C35  C34  -178.26  30.0  3
 PEF  Var_23  C38   C37  C36  C35   179.04  30.0  3
 PEF  Var_24  C39   C38  C37  C36  -178.80  30.0  3
 PEF  Var_25  C40   C39  C38  C37   179.49  30.0  3
 PEF  Var_26  C41   C40  C39  C38  -179.25  30.0  3
 PEF  Var_27  C42   C41  C40  C39   179.61  30.0  3
 PEF  Var_28  C43   C42  C41  C40  -179.52  30.0  3
 PEF  Var_29  C44   C43  C42  C41   179.51  30.0  3
 PEF  Var_30  C45   C44  C43  C42  -179.87  30.0  3
 PEF  Var_31  HN1   N    C5   C4   -177.53  30.0  3
 PEF  Var_32  H252  C25  C24  C23  -178.93  30.0  3
 PEF  Var_33  H452  C45  C44  C43   178.75  30.0  3
 PEF  Var_34  H11   C1   O3P  P      73.62  30.0  1

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
 PEF  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
 PEF  plan-1  C11  0.020
 PEF  plan-1  O4   0.020
 PEF  plan-1  O2   0.020
 PEF  plan-1  C10  0.020
 PEF  plan-2  C30  0.020
 PEF  plan-2  C31  0.020
 PEF  plan-2  O5   0.020
 PEF  plan-2  O3   0.020

