# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 01:07:44 2020
#   Inital geometry file: a 268 line input string
#   Ligand name: (2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[(R)-hydroxy(2-hydroxyethoxy)phosphoryl]oxy}propyl (9Z)-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](CO[P@@](O)(=O)OCCO)OC(=O)CCCCCCC\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
 P0E  P0E  '(2S)-2-[(9Z)-hexadec-9-enoyloxy]-3-{[(R)-hydroxy(2-hydroxyethoxy)phosphoryl]oxy}propyl (9Z)-octadec-9-enoate'  ligand  121  49  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P0E
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
 P0E  O1    O  O2     0  -0.454  15.8885   5.5602   -9.1792
 P0E  C2    C  CH1    0  -0.055  14.8308   4.9246   -9.9020
 P0E  C3    C  CH2    0  -0.179  15.3816   3.6017  -10.3852
 P0E  C4    C  CH2    0  -0.197  13.6165   4.7285   -9.0127
 P0E  O5    O  O2     0  -0.465  16.4031   3.8912  -11.3398
 P0E  O6    O  O2     0  -0.616  13.9858   3.9517   -7.8998
 P0E  O7    O  O      0  -0.786  11.7439   4.3287   -6.6985
 P0E  P8    P  P      0   1.423  12.8206   3.3150   -6.9264
 P0E  O9    O  OP    -1  -0.772  13.5595   2.6090   -5.8399
 P0E  O10   O  O2     0  -0.630  12.1348   2.2117   -7.9421
 P0E  C11   C  C      0   0.576  15.8497   6.8710   -8.9617
 P0E  O12   O  O      0  -0.452  15.0523   7.6113   -9.4829
 P0E  C13   C  C      0   0.607  17.0425   2.8637  -11.8922
 P0E  O14   O  O      0  -0.449  16.7947   1.7149  -11.6258
 P0E  C15   C  CH2    0  -0.555  16.9105   7.2884   -7.9780
 P0E  C16   C  CH2    0  -0.437  16.8287   6.4972   -6.6697
 P0E  C17   C  CH2    0  -0.421  15.4915   6.6400   -5.9521
 P0E  C18   C  CH2    0  -0.414  15.3526   5.6822   -4.7772
 P0E  C19   C  CH2    0  -0.425  14.0093   5.7906   -4.0690
 P0E  C20   C  CH2    0  -0.417  13.8960   4.8362   -2.8877
 P0E  C21   C  CH2    0  -0.508  12.5148   4.8344   -2.2201
 P0E  C22   C  C1     0  -0.204  11.5074   4.0462   -2.9998
 P0E  C23   C  C1     0  -0.230  10.7932   3.0045   -2.5715
 P0E  C24   C  CH2    0  -0.585  18.0876   3.3265  -12.8703
 P0E  C25   C  CH2    0  -0.418  18.8288   2.1906  -13.5551
 P0E  C26   C  CH2    0  -0.416  19.8703   2.7023  -14.5429
 P0E  C27   C  CH2    0  -0.413  20.6157   1.5750  -15.2437
 P0E  C28   C  CH2    0  -0.414  21.6590   2.0653  -16.2402
 P0E  C29   C  CH2    0  -0.413  22.3788   0.9252  -16.9474
 P0E  C30   C  CH2    0  -0.488  23.4320   1.4044  -17.9490
 P0E  C31   C  C1     0  -0.218  24.1327   0.2553  -18.6035
 P0E  C32   C  C1     0  -0.208  24.0957  -0.1003  -19.8871
 P0E  C33   C  CH2    0  -0.488  23.3945   0.5924  -21.0140
 P0E  C34   C  CH2    0  -0.499  10.8078   2.3798   -1.2098
 P0E  C35   C  CH2    0  -0.415  24.3230   0.8418  -22.2022
 P0E  C36   C  CH2    0  -0.413  23.6315   1.5559  -23.3559
 P0E  C37   C  CH2    0  -0.412  24.5351   1.7534  -24.5663
 P0E  C38   C  CH2    0  -0.412  23.8557   2.4992  -25.7080
 P0E  C39   C  CH2    0  -0.407  24.7516   2.6781  -26.9268
 P0E  C40   C  CH2    0  -0.419  24.0796   3.4384  -28.0636
 P0E  C41   C  CH3    0  -0.663  24.9836   3.6064  -29.2770
 P0E  C42   C  CH2    0  -0.410   9.4612   2.4314   -0.4817
 P0E  C43   C  CH2    0  -0.420   8.3450   1.6561   -1.1730
 P0E  C44   C  CH2    0  -0.405   7.0869   1.5420   -0.3212
 P0E  C45   C  CH2    0  -0.418   5.9693   0.7586   -0.9991
 P0E  C46   C  CH3    0  -0.662   4.7320   0.6178   -0.1231
 P0E  C47   C  CH2    0  -0.187  12.8865   1.0838   -8.3553
 P0E  C48   C  CH2    0  -0.199  12.2745   0.5396   -9.6268
 P0E  O49   O  OH1    0  -0.661  12.3161   1.4573  -10.6972
 P0E  H2    H  HCH1   0   0.264  14.5287   5.5317  -10.7609
 P0E  H31A  H  HCH2   0   0.244  14.5786   3.0201  -10.8437
 P0E  H32A  H  HCH2   0   0.247  15.7884   3.0199   -9.5561
 P0E  H41   H  HCH2   0   0.224  12.8419   4.2445   -9.6197
 P0E  H42   H  HCH2   0   0.239  13.2166   5.6993   -8.7058
 P0E  H151  H  HCH2   0   0.277  17.8921   7.1385   -8.4370
 P0E  H152  H  HCH2   0   0.254  16.7995   8.3572   -7.7925
 P0E  H161  H  HCH2   0   0.227  17.0260   5.4418   -6.8692
 P0E  H162  H  HCH2   0   0.234  17.6330   6.8395   -6.0138
 P0E  H171  H  HCH2   0   0.221  14.6658   6.4457   -6.6440
 P0E  H172  H  HCH2   0   0.208  15.3662   7.6741   -5.6135
 P0E  H181  H  HCH2   0   0.199  16.1662   5.8521   -4.0623
 P0E  H182  H  HCH2   0   0.218  15.4652   4.6579   -5.1449
 P0E  H191  H  HCH2   0   0.230  13.2154   5.5851   -4.7921
 P0E  H192  H  HCH2   0   0.196  13.8546   6.8184   -3.7200
 P0E  H201  H  HCH2   0   0.209  14.6525   5.1008   -2.1420
 P0E  H202  H  HCH2   0   0.221  14.1294   3.8234   -3.2272
 P0E  H211  H  HCH2   0   0.233  12.6022   4.4488   -1.2030
 P0E  H212  H  HCH2   0   0.221  12.1720   5.8714   -2.1195
 P0E  H22   H  H      0   0.241  11.3865   4.3362   -4.0395
 P0E  H23   H  H      0   0.222  10.1302   2.5332   -3.2922
 P0E  H241  H  HCH2   0   0.274  18.7892   3.9767  -12.3379
 P0E  H242  H  HCH2   0   0.273  17.6001   3.9687  -13.6106
 P0E  H251  H  HCH2   0   0.224  18.1173   1.5483  -14.0813
 P0E  H252  H  HCH2   0   0.225  19.3193   1.5620  -12.8070
 P0E  H261  H  HCH2   0   0.213  20.5873   3.3446  -14.0202
 P0E  H262  H  HCH2   0   0.212  19.3826   3.3370  -15.2907
 P0E  H271  H  HCH2   0   0.210  21.1020   0.9406  -14.4948
 P0E  H272  H  HCH2   0   0.209  19.8947   0.9332  -15.7617
 P0E  H281  H  HCH2   0   0.209  21.1763   2.7082  -16.9844
 P0E  H282  H  HCH2   0   0.210  22.3910   2.6952  -15.7230
 P0E  H291  H  HCH2   0   0.213  22.8556   0.2782  -16.2035
 P0E  H292  H  HCH2   0   0.216  21.6470   0.3007  -17.4694
 P0E  H301  H  HCH2   0   0.226  24.1648   2.0221  -17.4181
 P0E  H302  H  HCH2   0   0.228  22.9580   2.0542  -18.6875
 P0E  H31   H  H      0   0.226  24.7061  -0.3743  -17.9274
 P0E  H32   H  H      0   0.225  24.6439  -0.9954  -20.1730
 P0E  H331  H  HCH2   0   0.229  22.9579   1.5388  -20.6863
 P0E  H332  H  HCH2   0   0.228  22.5560  -0.0274  -21.3537
 P0E  H341  H  HCH2   0   0.234  11.5671   2.8454   -0.5791
 P0E  H342  H  HCH2   0   0.222  11.0996   1.3277   -1.3094
 P0E  H351  H  HCH2   0   0.216  25.1852   1.4309  -21.8732
 P0E  H352  H  HCH2   0   0.212  24.7248  -0.1151  -22.5529
 P0E  H361  H  HCH2   0   0.208  22.7430   0.9889  -23.6555
 P0E  H362  H  HCH2   0   0.209  23.2664   2.5296  -23.0110
 P0E  H371  H  HCH2   0   0.207  24.8791   0.7767  -24.9243
 P0E  H372  H  HCH2   0   0.207  25.4362   2.2987  -24.2639
 P0E  H381  H  HCH2   0   0.206  22.9461   1.9632  -26.0014
 P0E  H382  H  HCH2   0   0.206  23.5257   3.4816  -25.3522
 P0E  H391  H  HCH2   0   0.206  25.6666   3.2043  -26.6320
 P0E  H392  H  HCH2   0   0.206  25.0729   1.6950  -27.2890
 P0E  H401  H  HCH2   0   0.210  23.7639   4.4221  -27.7020
 P0E  H402  H  HCH2   0   0.210  23.1633   2.9157  -28.3551
 P0E  H411  H  HCH3   0   0.215  25.2842   2.6380  -29.6817
 P0E  H412  H  HCH3   0   0.226  24.4881   4.1592  -30.0759
 P0E  H413  H  HCH3   0   0.215  25.8940   4.1494  -29.0155
 P0E  H421  H  HCH2   0   0.213   9.1572   3.4743   -0.3473
 P0E  H422  H  HCH2   0   0.215   9.6036   2.0226    0.5240
 P0E  H431  H  HCH2   0   0.206   8.7046   0.6502   -1.4195
 P0E  H432  H  HCH2   0   0.213   8.0915   2.1294   -2.1270
 P0E  H441  H  HCH2   0   0.205   7.3383   1.0605    0.6306
 P0E  H442  H  HCH2   0   0.207   6.7242   2.5440   -0.0654
 P0E  H451  H  HCH2   0   0.210   6.3405  -0.2344   -1.2714
 P0E  H452  H  HCH2   0   0.210   5.7026   1.2498   -1.9399
 P0E  H461  H  HCH3   0   0.226   3.9476   0.0471   -0.6214
 P0E  H462  H  HCH3   0   0.215   4.9702   0.1052    0.8111
 P0E  H463  H  HCH3   0   0.216   4.3177   1.5943    0.1350
 P0E  H471  H  HCH2   0   0.209  13.9342   1.3440   -8.5417
 P0E  H472  H  HCH2   0   0.212  12.8761   0.3016   -7.5888
 P0E  H481  H  HCH2   0   0.203  11.2480   0.2051   -9.4278
 P0E  H482  H  HCH2   0   0.224  12.8424  -0.3411   -9.9331
 P0E  H49   H  HOH1   0   0.449  11.7812   2.2175  -10.4497

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
 P0E  O1   C2    single  1.430  0.020  1.430
 P0E  O1   C11   single  1.329  0.020  1.329
 P0E  C2   C3    single  1.512  0.020  1.512
 P0E  C2   C4    single  1.518  0.020  1.518
 P0E  C2   H2    single  0.970  0.020  1.090
 P0E  C3   O5    single  1.428  0.020  1.428
 P0E  C3   H31A  single  0.970  0.020  1.090
 P0E  C3   H32A  single  0.970  0.020  1.090
 P0E  C4   O6    single  1.406  0.020  1.406
 P0E  C4   H41   single  0.970  0.020  1.090
 P0E  C4   H42   single  0.970  0.020  1.090
 P0E  O5   C13   single  1.330  0.020  1.330
 P0E  O6   P8    single  1.646  0.020  1.646
 P0E  O7   P8    deloc   1.496  0.020  1.496
 P0E  P8   O9    deloc   1.492  0.020  1.492
 P0E  P8   O10   single  1.649  0.020  1.649
 P0E  O10  C47   single  1.417  0.020  1.417
 P0E  C11  O12   double  1.206  0.020  1.206
 P0E  C11  C15   single  1.506  0.020  1.506
 P0E  C13  O14   double  1.205  0.020  1.205
 P0E  C13  C24   single  1.504  0.020  1.504
 P0E  C15  C16   single  1.531  0.020  1.531
 P0E  C15  H151  single  0.970  0.020  1.090
 P0E  C15  H152  single  0.970  0.020  1.090
 P0E  C16  C17   single  1.524  0.020  1.524
 P0E  C16  H161  single  0.970  0.020  1.090
 P0E  C16  H162  single  0.970  0.020  1.090
 P0E  C17  C18   single  1.522  0.020  1.522
 P0E  C17  H171  single  0.970  0.020  1.090
 P0E  C17  H172  single  0.970  0.020  1.090
 P0E  C18  C19   single  1.522  0.020  1.522
 P0E  C18  H181  single  0.970  0.020  1.090
 P0E  C18  H182  single  0.970  0.020  1.090
 P0E  C19  C20   single  1.523  0.020  1.523
 P0E  C19  H191  single  0.970  0.020  1.090
 P0E  C19  H192  single  0.970  0.020  1.090
 P0E  C20  C21   single  1.534  0.020  1.534
 P0E  C20  H201  single  0.970  0.020  1.090
 P0E  C20  H202  single  0.970  0.020  1.090
 P0E  C21  C22   single  1.498  0.020  1.498
 P0E  C21  H211  single  0.970  0.020  1.090
 P0E  C21  H212  single  0.970  0.020  1.090
 P0E  C22  C23   double  1.334  0.020  1.334
 P0E  C22  H22   single  0.930  0.020  1.080
 P0E  C23  C34   single  1.498  0.020  1.498
 P0E  C23  H23   single  0.930  0.020  1.080
 P0E  C24  C25   single  1.519  0.020  1.519
 P0E  C24  H241  single  0.970  0.020  1.090
 P0E  C24  H242  single  0.970  0.020  1.090
 P0E  C25  C26   single  1.524  0.020  1.524
 P0E  C25  H251  single  0.970  0.020  1.090
 P0E  C25  H252  single  0.970  0.020  1.090
 P0E  C26  C27   single  1.522  0.020  1.522
 P0E  C26  H261  single  0.970  0.020  1.090
 P0E  C26  H262  single  0.970  0.020  1.090
 P0E  C27  C28   single  1.524  0.020  1.524
 P0E  C27  H271  single  0.970  0.020  1.090
 P0E  C27  H272  single  0.970  0.020  1.090
 P0E  C28  C29   single  1.522  0.020  1.522
 P0E  C28  H281  single  0.970  0.020  1.090
 P0E  C28  H282  single  0.970  0.020  1.090
 P0E  C29  C30   single  1.530  0.020  1.530
 P0E  C29  H291  single  0.970  0.020  1.090
 P0E  C29  H292  single  0.970  0.020  1.090
 P0E  C30  C31   single  1.497  0.020  1.497
 P0E  C30  H301  single  0.970  0.020  1.090
 P0E  C30  H302  single  0.970  0.020  1.090
 P0E  C31  C32   double  1.332  0.020  1.332
 P0E  C31  H31   single  0.930  0.020  1.080
 P0E  C32  C33   single  1.497  0.020  1.497
 P0E  C32  H32   single  0.930  0.020  1.080
 P0E  C33  C35   single  1.528  0.020  1.528
 P0E  C33  H331  single  0.970  0.020  1.090
 P0E  C33  H332  single  0.970  0.020  1.090
 P0E  C34  C42   single  1.532  0.020  1.532
 P0E  C34  H341  single  0.970  0.020  1.090
 P0E  C34  H342  single  0.970  0.020  1.090
 P0E  C35  C36   single  1.523  0.020  1.523
 P0E  C35  H351  single  0.970  0.020  1.090
 P0E  C35  H352  single  0.970  0.020  1.090
 P0E  C36  C37   single  1.523  0.020  1.523
 P0E  C36  H361  single  0.970  0.020  1.090
 P0E  C36  H362  single  0.970  0.020  1.090
 P0E  C37  C38   single  1.524  0.020  1.524
 P0E  C37  H371  single  0.970  0.020  1.090
 P0E  C37  H372  single  0.970  0.020  1.090
 P0E  C38  C39   single  1.523  0.020  1.523
 P0E  C38  H381  single  0.970  0.020  1.090
 P0E  C38  H382  single  0.970  0.020  1.090
 P0E  C39  C40   single  1.524  0.020  1.524
 P0E  C39  H391  single  0.970  0.020  1.090
 P0E  C39  H392  single  0.970  0.020  1.090
 P0E  C40  C41   single  1.522  0.020  1.522
 P0E  C40  H401  single  0.970  0.020  1.090
 P0E  C40  H402  single  0.970  0.020  1.090
 P0E  C41  H411  single  0.970  0.020  1.090
 P0E  C41  H412  single  0.970  0.020  1.090
 P0E  C41  H413  single  0.970  0.020  1.090
 P0E  C42  C43   single  1.525  0.020  1.525
 P0E  C42  H421  single  0.970  0.020  1.090
 P0E  C42  H422  single  0.970  0.020  1.090
 P0E  C43  C44   single  1.524  0.020  1.524
 P0E  C43  H431  single  0.970  0.020  1.090
 P0E  C43  H432  single  0.970  0.020  1.090
 P0E  C44  C45   single  1.524  0.020  1.524
 P0E  C44  H441  single  0.970  0.020  1.090
 P0E  C44  H442  single  0.970  0.020  1.090
 P0E  C45  C46   single  1.522  0.020  1.522
 P0E  C45  H451  single  0.970  0.020  1.090
 P0E  C45  H452  single  0.970  0.020  1.090
 P0E  C46  H461  single  0.970  0.020  1.090
 P0E  C46  H462  single  0.970  0.020  1.090
 P0E  C46  H463  single  0.970  0.020  1.090
 P0E  C47  C48   single  1.512  0.020  1.512
 P0E  C47  H471  single  0.970  0.020  1.090
 P0E  C47  H472  single  0.970  0.020  1.090
 P0E  C48  O49   single  1.411  0.020  1.411
 P0E  C48  H481  single  0.970  0.020  1.090
 P0E  C48  H482  single  0.970  0.020  1.090
 P0E  O49  H49   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
 P0E  C11   O1   C2    119.96  3.000
 P0E  H2    C2   C4    108.10  3.000
 P0E  H2    C2   C3    109.58  3.000
 P0E  C4    C2   C3    111.44  3.000
 P0E  H2    C2   O1    110.75  3.000
 P0E  C4    C2   O1    110.67  3.000
 P0E  C3    C2   O1    106.31  3.000
 P0E  H32A  C3   H31A  108.00  3.000
 P0E  H32A  C3   O5    110.44  3.000
 P0E  H31A  C3   O5    110.69  3.000
 P0E  H32A  C3   C2    111.06  3.000
 P0E  H31A  C3   C2    109.40  3.000
 P0E  O5    C3   C2    107.27  3.000
 P0E  H42   C4   H41   106.78  3.000
 P0E  H42   C4   O6    111.35  3.000
 P0E  H41   C4   O6    112.31  3.000
 P0E  H42   C4   C2    110.02  3.000
 P0E  H41   C4   C2    107.33  3.000
 P0E  O6    C4   C2    108.96  3.000
 P0E  C13   O5   C3    117.70  3.000
 P0E  P8    O6   C4    119.71  3.000
 P0E  O10   P8   O9    109.76  3.000
 P0E  O10   P8   O7    104.35  3.000
 P0E  O9    P8   O7    124.48  3.000
 P0E  O10   P8   O6    100.89  3.000
 P0E  O9    P8   O6    105.26  3.000
 P0E  O7    P8   O6    109.71  3.000
 P0E  C47   O10  P8    119.44  3.000
 P0E  C15   C11  O12   125.30  3.000
 P0E  C15   C11  O1    111.08  3.000
 P0E  O12   C11  O1    123.62  3.000
 P0E  C24   C13  O14   125.44  3.000
 P0E  C24   C13  O5    111.49  3.000
 P0E  O14   C13  O5    123.07  3.000
 P0E  H152  C15  H151  107.28  3.000
 P0E  H152  C15  C16   110.84  3.000
 P0E  H151  C15  C16   109.62  3.000
 P0E  H152  C15  C11   108.12  3.000
 P0E  H151  C15  C11   108.67  3.000
 P0E  C16   C15  C11   112.17  3.000
 P0E  H162  C16  H161  106.23  3.000
 P0E  H162  C16  C17   109.50  3.000
 P0E  H161  C16  C17   109.57  3.000
 P0E  H162  C16  C15   108.16  3.000
 P0E  H161  C16  C15   109.49  3.000
 P0E  C17   C16  C15   113.62  3.000
 P0E  H172  C17  H171  106.07  3.000
 P0E  H172  C17  C18   110.18  3.000
 P0E  H171  C17  C18   107.90  3.000
 P0E  H172  C17  C16   109.53  3.000
 P0E  H171  C17  C16   110.34  3.000
 P0E  C18   C17  C16   112.61  3.000
 P0E  H182  C18  H181  106.73  3.000
 P0E  H182  C18  C19   108.29  3.000
 P0E  H181  C18  C19   109.90  3.000
 P0E  H182  C18  C17   108.68  3.000
 P0E  H181  C18  C17   109.76  3.000
 P0E  C19   C18  C17   113.25  3.000
 P0E  H192  C19  H191  106.51  3.000
 P0E  H192  C19  C20   109.27  3.000
 P0E  H191  C19  C20   109.95  3.000
 P0E  H192  C19  C18   109.83  3.000
 P0E  H191  C19  C18   108.64  3.000
 P0E  C20   C19  C18   112.45  3.000
 P0E  H202  C20  H201  106.73  3.000
 P0E  H202  C20  C21   109.04  3.000
 P0E  H201  C20  C21   109.03  3.000
 P0E  H202  C20  C19   108.89  3.000
 P0E  H201  C20  C19   109.00  3.000
 P0E  C21   C20  C19   113.91  3.000
 P0E  H212  C21  H211  105.88  3.000
 P0E  H212  C21  C22   109.57  3.000
 P0E  H211  C21  C22   110.68  3.000
 P0E  H212  C21  C20   108.67  3.000
 P0E  H211  C21  C20   109.51  3.000
 P0E  C22   C21  C20   112.31  3.000
 P0E  H22   C22  C23   117.15  3.000
 P0E  H22   C22  C21   115.64  3.000
 P0E  C23   C22  C21   127.15  3.000
 P0E  H23   C23  C34   115.33  3.000
 P0E  H23   C23  C22   116.90  3.000
 P0E  C34   C23  C22   127.76  3.000
 P0E  H242  C24  H241  105.42  3.000
 P0E  H242  C24  C25   110.55  3.000
 P0E  H241  C24  C25   110.52  3.000
 P0E  H242  C24  C13   108.10  3.000
 P0E  H241  C24  C13   108.17  3.000
 P0E  C25   C24  C13   113.70  3.000
 P0E  H252  C25  H251  106.47  3.000
 P0E  H252  C25  C26   109.26  3.000
 P0E  H251  C25  C26   109.27  3.000
 P0E  H252  C25  C24   109.90  3.000
 P0E  H251  C25  C24   109.79  3.000
 P0E  C26   C25  C24   111.99  3.000
 P0E  H262  C26  H261  106.11  3.000
 P0E  H262  C26  C27   109.43  3.000
 P0E  H261  C26  C27   109.47  3.000
 P0E  H262  C26  C25   109.44  3.000
 P0E  H261  C26  C25   109.57  3.000
 P0E  C27   C26  C25   112.61  3.000
 P0E  H272  C27  H271  106.03  3.000
 P0E  H272  C27  C28   109.26  3.000
 P0E  H271  C27  C28   109.24  3.000
 P0E  H272  C27  C26   109.22  3.000
 P0E  H271  C27  C26   109.36  3.000
 P0E  C28   C27  C26   113.46  3.000
 P0E  H282  C28  H281  106.12  3.000
 P0E  H282  C28  C29   109.52  3.000
 P0E  H281  C28  C29   109.41  3.000
 P0E  H282  C28  C27   109.49  3.000
 P0E  H281  C28  C27   109.35  3.000
 P0E  C29   C28  C27   112.74  3.000
 P0E  H292  C29  H291  106.13  3.000
 P0E  H292  C29  C30   109.07  3.000
 P0E  H291  C29  C30   109.26  3.000
 P0E  H292  C29  C28   109.44  3.000
 P0E  H291  C29  C28   109.44  3.000
 P0E  C30   C29  C28   113.26  3.000
 P0E  H302  C30  H301  106.42  3.000
 P0E  H302  C30  C31   111.37  3.000
 P0E  H301  C30  C31   109.37  3.000
 P0E  H302  C30  C29   109.28  3.000
 P0E  H301  C30  C29   108.64  3.000
 P0E  C31   C30  C29   111.59  3.000
 P0E  H31   C31  C32   117.33  3.000
 P0E  H31   C31  C30   114.80  3.000
 P0E  C32   C31  C30   127.82  3.000
 P0E  H32   C32  C33   114.77  3.000
 P0E  H32   C32  C31   117.31  3.000
 P0E  C33   C32  C31   127.92  3.000
 P0E  H332  C33  H331  106.08  3.000
 P0E  H332  C33  C35   108.41  3.000
 P0E  H331  C33  C35   109.54  3.000
 P0E  H332  C33  C32   109.26  3.000
 P0E  H331  C33  C32   111.24  3.000
 P0E  C35   C33  C32   112.09  3.000
 P0E  H342  C34  H341  106.07  3.000
 P0E  H342  C34  C42   108.03  3.000
 P0E  H341  C34  C42   108.82  3.000
 P0E  H342  C34  C23   108.67  3.000
 P0E  H341  C34  C23   110.74  3.000
 P0E  C42   C34  C23   114.17  3.000
 P0E  H352  C35  H351  106.11  3.000
 P0E  H352  C35  C36   109.48  3.000
 P0E  H351  C35  C36   109.44  3.000
 P0E  H352  C35  C33   109.22  3.000
 P0E  H351  C35  C33   109.43  3.000
 P0E  C36   C35  C33   112.93  3.000
 P0E  H362  C36  H361  106.01  3.000
 P0E  H362  C36  C37   109.43  3.000
 P0E  H361  C36  C37   109.32  3.000
 P0E  H362  C36  C35   109.24  3.000
 P0E  H361  C36  C35   109.43  3.000
 P0E  C37   C36  C35   113.17  3.000
 P0E  H372  C37  H371  105.99  3.000
 P0E  H372  C37  C38   109.26  3.000
 P0E  H371  C37  C38   109.36  3.000
 P0E  H372  C37  C36   109.46  3.000
 P0E  H371  C37  C36   109.29  3.000
 P0E  C38   C37  C36   113.23  3.000
 P0E  H382  C38  H381  105.99  3.000
 P0E  H382  C38  C39   109.36  3.000
 P0E  H381  C38  C39   109.36  3.000
 P0E  H382  C38  C37   109.26  3.000
 P0E  H381  C38  C37   109.36  3.000
 P0E  C39   C38  C37   113.26  3.000
 P0E  H392  C39  H391  105.96  3.000
 P0E  H392  C39  C40   109.29  3.000
 P0E  H391  C39  C40   109.23  3.000
 P0E  H392  C39  C38   109.36  3.000
 P0E  H391  C39  C38   109.40  3.000
 P0E  C40   C39  C38   113.34  3.000
 P0E  H402  C40  H401  106.01  3.000
 P0E  H402  C40  C41   109.72  3.000
 P0E  H401  C40  C41   109.60  3.000
 P0E  H402  C40  C39   109.25  3.000
 P0E  H401  C40  C39   109.22  3.000
 P0E  C41   C40  C39   112.81  3.000
 P0E  H413  C41  H412  107.59  3.000
 P0E  H413  C41  H411  107.48  3.000
 P0E  H412  C41  H411  107.65  3.000
 P0E  H413  C41  C40   111.04  3.000
 P0E  H412  C41  C40   111.71  3.000
 P0E  H411  C41  C40   111.17  3.000
 P0E  H422  C42  H421  106.21  3.000
 P0E  H422  C42  C43   108.77  3.000
 P0E  H421  C42  C43   109.69  3.000
 P0E  H422  C42  C34   108.04  3.000
 P0E  H421  C42  C34   109.55  3.000
 P0E  C43   C42  C34   114.26  3.000
 P0E  H432  C43  H431  106.06  3.000
 P0E  H432  C43  C44   109.17  3.000
 P0E  H431  C43  C44   109.14  3.000
 P0E  H432  C43  C42   110.17  3.000
 P0E  H431  C43  C42   109.18  3.000
 P0E  C44   C43  C42   112.89  3.000
 P0E  H442  C44  H441  105.96  3.000
 P0E  H442  C44  C45   109.34  3.000
 P0E  H441  C44  C45   109.19  3.000
 P0E  H442  C44  C43   109.59  3.000
 P0E  H441  C44  C43   109.21  3.000
 P0E  C45   C44  C43   113.29  3.000
 P0E  H452  C45  H451  106.01  3.000
 P0E  H452  C45  C46   109.76  3.000
 P0E  H451  C45  C46   109.56  3.000
 P0E  H452  C45  C44   109.30  3.000
 P0E  H451  C45  C44   109.17  3.000
 P0E  C46   C45  C44   112.81  3.000
 P0E  H463  C46  H462  107.48  3.000
 P0E  H463  C46  H461  107.64  3.000
 P0E  H462  C46  H461  107.59  3.000
 P0E  H463  C46  C45   111.21  3.000
 P0E  H462  C46  C45   111.00  3.000
 P0E  H461  C46  C45   111.72  3.000
 P0E  H472  C47  H471  107.33  3.000
 P0E  H472  C47  C48   109.11  3.000
 P0E  H471  C47  C48   109.23  3.000
 P0E  H472  C47  O10   111.06  3.000
 P0E  H471  C47  O10   111.58  3.000
 P0E  C48   C47  O10   108.48  3.000
 P0E  H482  C48  H481  106.95  3.000
 P0E  H482  C48  O49   107.25  3.000
 P0E  H481  C48  O49   111.31  3.000
 P0E  H482  C48  C47   108.40  3.000
 P0E  H481  C48  C47   109.61  3.000
 P0E  O49   C48  C47   113.07  3.000
 P0E  H49   O49  C48   107.61  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
 P0E  Var_01  C34   C23  C22  C21     0.86   0.0  2
 P0E  Var_02  C33   C32  C31  C30     3.00   0.0  2
 P0E  Var_03  C16   C15  C11  O1    -54.33  30.0  3
 P0E  Var_04  O12   C11  O1   C2     -9.79  30.0  3
 P0E  Var_05  O14   C13  O5   C3      0.22  30.0  3
 P0E  Var_06  O7    P8   O6   C4    -41.78  30.0  3
 P0E  Var_07  C25   C24  C13  O5   -178.71  30.0  3
 P0E  Var_08  C48   C47  O10  P8   -159.00  30.0  3
 P0E  Var_09  O49   C48  C47  O10    62.34  30.0  3
 P0E  Var_10  C17   C16  C15  C11   -59.09  30.0  3
 P0E  Var_11  C26   C25  C24  C13   179.62  30.0  3
 P0E  Var_12  C18   C17  C16  C15   171.05  30.0  3
 P0E  Var_13  C19   C18  C17  C16  -178.70  30.0  3
 P0E  Var_14  C20   C19  C18  C17  -179.35  30.0  3
 P0E  Var_15  C21   C20  C19  C18  -175.24  30.0  3
 P0E  Var_16  C22   C21  C20  C19    77.86  30.0  3
 P0E  Var_17  C23   C22  C21  C20   122.26  30.0  3
 P0E  Var_18  C42   C34  C23  C22   118.70  30.0  3
 P0E  Var_19  C43   C42  C34  C23    63.17  30.0  3
 P0E  Var_20  C27   C26  C25  C24  -179.64  30.0  3
 P0E  Var_21  C28   C27  C26  C25   179.79  30.0  3
 P0E  Var_22  C29   C28  C27  C26  -179.09  30.0  3
 P0E  Var_23  C30   C29  C28  C27  -179.86  30.0  3
 P0E  Var_24  C31   C30  C29  C28   178.97  30.0  3
 P0E  Var_25  C32   C31  C30  C29   114.29  30.0  3
 P0E  Var_26  C35   C33  C32  C31   128.73  30.0  3
 P0E  Var_27  C36   C35  C33  C32  -179.55  30.0  3
 P0E  Var_28  C37   C36  C35  C33  -177.50  30.0  3
 P0E  Var_29  C44   C43  C42  C34   170.91  30.0  3
 P0E  Var_30  C38   C37  C36  C35  -178.53  30.0  3
 P0E  Var_31  C39   C38  C37  C36  -179.11  30.0  3
 P0E  Var_32  C40   C39  C38  C37  -179.31  30.0  3
 P0E  Var_33  C41   C40  C39  C38  -179.81  30.0  3
 P0E  Var_34  C45   C44  C43  C42  -179.52  30.0  3
 P0E  Var_35  C46   C45  C44  C43   178.38  30.0  3
 P0E  Var_36  H41   C4   O6   P8    -48.58  30.0  1
 P0E  Var_37  H31A  C3   O5   C13   -61.40  30.0  1
 P0E  Var_38  H411  C41  C40  C39    60.17  30.0  3
 P0E  Var_39  H461  C46  C45  C44  -179.48  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
 P0E  chir_01  C2  O1  C3  C4  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
 P0E  plan-1  O1   0.020
 P0E  plan-1  C11  0.020
 P0E  plan-1  O12  0.020
 P0E  plan-1  C15  0.020
 P0E  plan-2  O5   0.020
 P0E  plan-2  C13  0.020
 P0E  plan-2  O14  0.020
 P0E  plan-2  C24  0.020
 P0E  plan-3  C21  0.020
 P0E  plan-3  C22  0.020
 P0E  plan-3  C23  0.020
 P0E  plan-3  C34  0.020
 P0E  plan-3  H22  0.020
 P0E  plan-3  H23  0.020
 P0E  plan-4  C30  0.020
 P0E  plan-4  C31  0.020
 P0E  plan-4  C32  0.020
 P0E  plan-4  C33  0.020
 P0E  plan-4  H31  0.020
 P0E  plan-4  H32  0.020

