# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:24:31 2022
#   Inital geometry file: a 258 line input string
#   Ligand name: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC
#
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
 8PE  8PE  '(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate'  ligand  120  47  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8PE
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
 8PE  P     P  P      0   1.359   -0.8634   5.4957   0.9359
 8PE  N     N  NH2    0  -0.792    1.7499   2.1904   2.1141
 8PE  O11   O  O2     0  -0.608   -2.2196   4.7751   0.3545
 8PE  O12   O  O      0  -0.781    0.0613   5.8596  -0.1872
 8PE  O13   O  O2     0  -0.619   -0.3584   4.1397   1.7043
 8PE  O14   O  OP    -1  -0.801   -1.2334   6.5449   1.9425
 8PE  C11   C  CH2    0  -0.148    0.6188   4.2749   2.7248
 8PE  C12   C  CH2    0  -0.315    1.0507   2.8979   3.1735
 8PE  C1    C  CH2    0  -0.187   -3.0071   5.4860  -0.5709
 8PE  C2    C  CH1    0  -0.036   -3.1933   4.7220  -1.8706
 8PE  C3    C  CH2    0  -0.190   -1.9386   4.5450  -2.6954
 8PE  O31   O  O2     0  -0.449   -1.0410   3.6659  -2.0319
 8PE  O32   O  O      0  -0.469    0.6687   4.4104  -3.2566
 8PE  C31   C  C      0   0.633    0.2445   3.7313  -2.3532
 8PE  C32   C  CH2    0  -0.602    1.0858   2.8598  -1.4659
 8PE  C33   C  CH2    0  -0.413    2.4374   2.4970  -2.0627
 8PE  C34   C  CH2    0  -0.419    3.2678   1.6408  -1.1155
 8PE  C35   C  CH2    0  -0.410    4.6416   1.2962  -1.6756
 8PE  C36   C  CH2    0  -0.411    5.4911   0.4758  -0.7137
 8PE  C37   C  CH2    0  -0.412    6.8662   0.1260  -1.2686
 8PE  C38   C  CH2    0  -0.412    7.7228  -0.6733  -0.2949
 8PE  C39   C  CH2    0  -0.412    9.0986  -1.0238  -0.8478
 8PE  C3A   C  CH2    0  -0.412    9.9586  -1.8136   0.1306
 8PE  C3B   C  CH2    0  -0.412   11.3344  -2.1636  -0.4227
 8PE  C3C   C  CH2    0  -0.412   12.1971  -2.9508   0.5555
 8PE  C3D   C  CH2    0  -0.412   13.5722  -3.2990  -0.0006
 8PE  C3E   C  CH2    0  -0.411   14.4373  -4.0884   0.9736
 8PE  C3F   C  CH2    0  -0.411   15.8105  -4.4358   0.4120
 8PE  C3G   C  CH2    0  -0.406   16.6774  -5.2310   1.3796
 8PE  C3H   C  CH2    0  -0.418   18.0481  -5.5798   0.8119
 8PE  C3I   C  CH3    0  -0.663   18.9056  -6.3846   1.7782
 8PE  O21   O  O2     0  -0.467   -3.7351   3.4180  -1.6317
 8PE  O22   O  O      0  -0.451   -5.8343   4.1874  -1.5627
 8PE  C21   C  C      0   0.611   -5.0509   3.2738  -1.4938
 8PE  C22   C  CH2    0  -0.586   -5.4164   1.8355  -1.2485
 8PE  C23   C  CH2    0  -0.418   -6.9034   1.6070  -1.0338
 8PE  C24   C  CH2    0  -0.416   -7.2192   0.1372  -0.7858
 8PE  C25   C  CH2    0  -0.412   -8.7033  -0.1227  -0.5643
 8PE  C26   C  CH2    0  -0.412   -9.0227  -1.5912  -0.3141
 8PE  C27   C  CH2    0  -0.412  -10.5056  -1.8565  -0.0884
 8PE  C28   C  CH2    0  -0.412  -10.8219  -3.3257   0.1624
 8PE  C29   C  CH2    0  -0.412  -12.3037  -3.5941   0.3921
 8PE  C2A   C  CH2    0  -0.411  -12.6171  -5.0637   0.6441
 8PE  C2B   C  CH2    0  -0.411  -14.0977  -5.3341   0.8792
 8PE  C2C   C  CH2    0  -0.406  -14.4085  -6.8040   1.1324
 8PE  C2D   C  CH2    0  -0.419  -15.8878  -7.0765   1.3745
 8PE  C2E   C  CH3    0  -0.662  -16.1853  -8.5474   1.6313
 8PE  HN    H  HNH2   0   0.348    2.0573   1.2869   2.4488
 8PE  HNA   H  HNH2   0   0.346    1.1139   2.0009   1.3514
 8PE  H11   H  HCH2   0   0.199    1.4944   4.8255   2.3604
 8PE  H11A  H  HCH2   0   0.211    0.2116   4.8249   3.5790
 8PE  H12   H  HCH2   0   0.198    0.1759   2.3623   3.5695
 8PE  H12A  H  HCH2   0   0.224    1.7364   3.0313   4.0138
 8PE  H1    H  HCH2   0   0.239   -3.9868   5.6836  -0.1271
 8PE  H1A   H  HCH2   0   0.225   -2.5846   6.4622  -0.8339
 8PE  H2    H  HCH1   0   0.263   -3.8795   5.3115  -2.4871
 8PE  H3    H  HCH2   0   0.249   -2.1940   4.1358  -3.6767
 8PE  H3A   H  HCH2   0   0.244   -1.4901   5.5275  -2.8508
 8PE  H32   H  HCH2   0   0.283    1.2209   3.4166  -0.5336
 8PE  H32A  H  HCH2   0   0.250    0.5248   1.9608  -1.1970
 8PE  H33   H  HCH2   0   0.218    2.2965   1.9637  -3.0078
 8PE  H33A  H  HCH2   0   0.219    2.9892   3.4088  -2.3049
 8PE  H34   H  HCH2   0   0.216    3.3794   2.1593  -0.1576
 8PE  H34A  H  HCH2   0   0.205    2.7258   0.7161  -0.8877
 8PE  H35   H  HCH2   0   0.206    4.5258   0.7492  -2.6179
 8PE  H35A  H  HCH2   0   0.206    5.1721   2.2211  -1.9284
 8PE  H36   H  HCH2   0   0.206    5.6092   1.0291   0.2247
 8PE  H36A  H  HCH2   0   0.206    4.9594  -0.4461  -0.4529
 8PE  H37   H  HCH2   0   0.206    6.7493  -0.4401  -2.1995
 8PE  H37A  H  HCH2   0   0.206    7.3920   1.0478  -1.5418
 8PE  H38   H  HCH2   0   0.206    7.8398  -0.1047   0.6344
 8PE  H38A  H  HCH2   0   0.206    7.1970  -1.5942  -0.0190
 8PE  H39   H  HCH2   0   0.206    8.9823  -1.5978  -1.7739
 8PE  H39A  H  HCH2   0   0.206    9.6216  -0.1029  -1.1291
 8PE  H3AA  H  HCH2   0   0.206   10.0753  -1.2385   1.0561
 8PE  H3AB  H  HCH2   0   0.206    9.4359  -2.7342   0.4131
 8PE  H3B   H  HCH2   0   0.206   11.2176  -2.7397  -1.3475
 8PE  H3BA  H  HCH2   0   0.206   11.8560  -1.2427  -0.7066
 8PE  H3C   H  HCH2   0   0.206   12.3144  -2.3749   1.4803
 8PE  H3CA  H  HCH2   0   0.206   11.6763  -3.8722   0.8395
 8PE  H3D   H  HCH2   0   0.206   13.4539  -3.8729  -0.9265
 8PE  H3DA  H  HCH2   0   0.206   14.0928  -2.3772  -0.2835
 8PE  H3E   H  HCH2   0   0.206   14.5578  -3.5147   1.8994
 8PE  H3EA  H  HCH2   0   0.206   13.9171  -5.0102   1.2570
 8PE  H3F   H  HCH2   0   0.205   15.6883  -5.0054  -0.5162
 8PE  H3FA  H  HCH2   0   0.206   16.3313  -3.5135   0.1314
 8PE  H3G   H  HCH2   0   0.205   16.8029  -4.6623   2.3078
 8PE  H3GA  H  HCH2   0   0.205   16.1568  -6.1534   1.6609
 8PE  H3H   H  HCH2   0   0.209   17.9194  -6.1418  -0.1186
 8PE  H3HA  H  HCH2   0   0.210   18.5702  -4.6581   0.5365
 8PE  H3I   H  HCH3   0   0.215   19.0840  -5.8329   2.7032
 8PE  H3IA  H  HCH3   0   0.216   18.4193  -7.3244   2.0465
 8PE  H3IB  H  HCH3   0   0.226   19.8770  -6.6274   1.3461
 8PE  H22   H  HCH2   0   0.274   -5.0567   1.2443  -2.0971
 8PE  H22A  H  HCH2   0   0.272   -4.8436   1.4815  -0.3854
 8PE  H23   H  HCH2   0   0.224   -7.2516   2.2015  -0.1846
 8PE  H23A  H  HCH2   0   0.224   -7.4630   1.9560  -1.9055
 8PE  H24   H  HCH2   0   0.212   -6.8688  -0.4598  -1.6349
 8PE  H24A  H  HCH2   0   0.212   -6.6543  -0.2146   0.0845
 8PE  H25   H  HCH2   0   0.208   -9.0535   0.4750   0.2845
 8PE  H25A  H  HCH2   0   0.208   -9.2685   0.2282  -1.4347
 8PE  H26   H  HCH2   0   0.207   -8.6728  -2.1882  -1.1637
 8PE  H26A  H  HCH2   0   0.207   -8.4545  -1.9418   0.5547
 8PE  H27   H  HCH2   0   0.206  -10.8553  -1.2598   0.7615
 8PE  H27A  H  HCH2   0   0.206  -11.0744  -1.5065  -0.9569
 8PE  H28   H  HCH2   0   0.206  -10.4732  -3.9220  -0.6882
 8PE  H28A  H  HCH2   0   0.206  -10.2508  -3.6756   1.0296
 8PE  H29   H  HCH2   0   0.206  -12.6526  -2.9976   1.2425
 8PE  H29A  H  HCH2   0   0.206  -12.8754  -3.2453  -0.4752
 8PE  H2A   H  HCH2   0   0.206  -12.2705  -5.6596  -0.2076
 8PE  H2AA  H  HCH2   0   0.206  -12.0424  -5.4128   1.5093
 8PE  H2B   H  HCH2   0   0.206  -14.4442  -4.7381   1.7310
 8PE  H2BA  H  HCH2   0   0.206  -14.6730  -4.9858   0.0141
 8PE  H2C   H  HCH2   0   0.205  -14.0652  -7.4001   0.2795
 8PE  H2CA  H  HCH2   0   0.205  -13.8301  -7.1530   1.9954
 8PE  H2D   H  HCH2   0   0.209  -16.2296  -6.4794   2.2258
 8PE  H2DA  H  HCH2   0   0.210  -16.4658  -6.7302   0.5119
 8PE  H2E   H  HCH3   0   0.215  -15.8917  -9.1641   0.7796
 8PE  H2EA  H  HCH3   0   0.215  -15.6382  -8.9122   2.5026
 8PE  H2EB  H  HCH3   0   0.225  -17.2473  -8.7175   1.8123

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
 8PE  O12  P     deloc   1.500  0.020  1.500
 8PE  O11  P     single  1.642  0.020  1.642
 8PE  P    O14   deloc   1.500  0.020  1.500
 8PE  P    O13   single  1.638  0.020  1.638
 8PE  C12  N     single  1.453  0.020  1.453
 8PE  N    HN    single  0.890  0.020  1.040
 8PE  N    HNA   single  0.890  0.020  1.040
 8PE  O11  C1    single  1.408  0.020  1.408
 8PE  O13  C11   single  1.419  0.020  1.419
 8PE  C12  C11   single  1.511  0.020  1.511
 8PE  C11  H11   single  0.970  0.020  1.090
 8PE  C11  H11A  single  0.970  0.020  1.090
 8PE  C12  H12   single  0.970  0.020  1.090
 8PE  C12  H12A  single  0.970  0.020  1.090
 8PE  C2   C1    single  1.519  0.020  1.519
 8PE  C1   H1    single  0.970  0.020  1.090
 8PE  C1   H1A   single  0.970  0.020  1.090
 8PE  C3   C2    single  1.512  0.020  1.512
 8PE  C2   O21   single  1.432  0.020  1.432
 8PE  C2   H2    single  0.970  0.020  1.090
 8PE  O31  C3    single  1.421  0.020  1.421
 8PE  C3   H3    single  0.970  0.020  1.090
 8PE  C3   H3A   single  0.970  0.020  1.090
 8PE  C31  O31   single  1.327  0.020  1.327
 8PE  O32  C31   double  1.207  0.020  1.207
 8PE  C32  C31   single  1.502  0.020  1.502
 8PE  C32  C33   single  1.521  0.020  1.521
 8PE  C32  H32   single  0.970  0.020  1.090
 8PE  C32  H32A  single  0.970  0.020  1.090
 8PE  C33  C34   single  1.523  0.020  1.523
 8PE  C33  H33   single  0.970  0.020  1.090
 8PE  C33  H33A  single  0.970  0.020  1.090
 8PE  C35  C34   single  1.523  0.020  1.523
 8PE  C34  H34   single  0.970  0.020  1.090
 8PE  C34  H34A  single  0.970  0.020  1.090
 8PE  C35  C36   single  1.523  0.020  1.523
 8PE  C35  H35   single  0.970  0.020  1.090
 8PE  C35  H35A  single  0.970  0.020  1.090
 8PE  C37  C36   single  1.524  0.020  1.524
 8PE  C36  H36   single  0.970  0.020  1.090
 8PE  C36  H36A  single  0.970  0.020  1.090
 8PE  C38  C37   single  1.523  0.020  1.523
 8PE  C37  H37   single  0.970  0.020  1.090
 8PE  C37  H37A  single  0.970  0.020  1.090
 8PE  C39  C38   single  1.524  0.020  1.524
 8PE  C38  H38   single  0.970  0.020  1.090
 8PE  C38  H38A  single  0.970  0.020  1.090
 8PE  C39  C3A   single  1.523  0.020  1.523
 8PE  C39  H39   single  0.970  0.020  1.090
 8PE  C39  H39A  single  0.970  0.020  1.090
 8PE  C3B  C3A   single  1.524  0.020  1.524
 8PE  C3A  H3AA  single  0.970  0.020  1.090
 8PE  C3A  H3AB  single  0.970  0.020  1.090
 8PE  C3C  C3B   single  1.523  0.020  1.523
 8PE  C3B  H3B   single  0.970  0.020  1.090
 8PE  C3B  H3BA  single  0.970  0.020  1.090
 8PE  C3C  C3D   single  1.524  0.020  1.524
 8PE  C3C  H3C   single  0.970  0.020  1.090
 8PE  C3C  H3CA  single  0.970  0.020  1.090
 8PE  C3E  C3D   single  1.523  0.020  1.523
 8PE  C3D  H3D   single  0.970  0.020  1.090
 8PE  C3D  H3DA  single  0.970  0.020  1.090
 8PE  C3F  C3E   single  1.524  0.020  1.524
 8PE  C3E  H3E   single  0.970  0.020  1.090
 8PE  C3E  H3EA  single  0.970  0.020  1.090
 8PE  C3G  C3F   single  1.523  0.020  1.523
 8PE  C3F  H3F   single  0.970  0.020  1.090
 8PE  C3F  H3FA  single  0.970  0.020  1.090
 8PE  C3G  C3H   single  1.524  0.020  1.524
 8PE  C3G  H3G   single  0.970  0.020  1.090
 8PE  C3G  H3GA  single  0.970  0.020  1.090
 8PE  C3I  C3H   single  1.522  0.020  1.522
 8PE  C3H  H3H   single  0.970  0.020  1.090
 8PE  C3H  H3HA  single  0.970  0.020  1.090
 8PE  C3I  H3I   single  0.970  0.020  1.090
 8PE  C3I  H3IA  single  0.970  0.020  1.090
 8PE  C3I  H3IB  single  0.970  0.020  1.090
 8PE  O21  C21   single  1.331  0.020  1.331
 8PE  C21  O22   double  1.205  0.020  1.205
 8PE  C21  C22   single  1.504  0.020  1.504
 8PE  C23  C22   single  1.520  0.020  1.520
 8PE  C22  H22   single  0.970  0.020  1.090
 8PE  C22  H22A  single  0.970  0.020  1.090
 8PE  C23  C24   single  1.524  0.020  1.524
 8PE  C23  H23   single  0.970  0.020  1.090
 8PE  C23  H23A  single  0.970  0.020  1.090
 8PE  C25  C24   single  1.523  0.020  1.523
 8PE  C24  H24   single  0.970  0.020  1.090
 8PE  C24  H24A  single  0.970  0.020  1.090
 8PE  C25  C26   single  1.524  0.020  1.524
 8PE  C25  H25   single  0.970  0.020  1.090
 8PE  C25  H25A  single  0.970  0.020  1.090
 8PE  C27  C26   single  1.523  0.020  1.523
 8PE  C26  H26   single  0.970  0.020  1.090
 8PE  C26  H26A  single  0.970  0.020  1.090
 8PE  C27  C28   single  1.524  0.020  1.524
 8PE  C27  H27   single  0.970  0.020  1.090
 8PE  C27  H27A  single  0.970  0.020  1.090
 8PE  C29  C28   single  1.523  0.020  1.523
 8PE  C28  H28   single  0.970  0.020  1.090
 8PE  C28  H28A  single  0.970  0.020  1.090
 8PE  C29  C2A   single  1.524  0.020  1.524
 8PE  C29  H29   single  0.970  0.020  1.090
 8PE  C29  H29A  single  0.970  0.020  1.090
 8PE  C2B  C2A   single  1.523  0.020  1.523
 8PE  C2A  H2A   single  0.970  0.020  1.090
 8PE  C2A  H2AA  single  0.970  0.020  1.090
 8PE  C2C  C2B   single  1.524  0.020  1.524
 8PE  C2B  H2B   single  0.970  0.020  1.090
 8PE  C2B  H2BA  single  0.970  0.020  1.090
 8PE  C2C  C2D   single  1.524  0.020  1.524
 8PE  C2C  H2C   single  0.970  0.020  1.090
 8PE  C2C  H2CA  single  0.970  0.020  1.090
 8PE  C2E  C2D   single  1.523  0.020  1.523
 8PE  C2D  H2D   single  0.970  0.020  1.090
 8PE  C2D  H2DA  single  0.970  0.020  1.090
 8PE  C2E  H2E   single  0.970  0.020  1.090
 8PE  C2E  H2EA  single  0.970  0.020  1.090
 8PE  C2E  H2EB  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
 8PE  O14   P    O13   109.88  3.000
 8PE  O13   P    O12   111.22  3.000
 8PE  O14   P    O12   119.01  3.000
 8PE  O13   P    O11    93.29  3.000
 8PE  O14   P    O11   109.92  3.000
 8PE  O12   P    O11   110.52  3.000
 8PE  HNA   N    HN    105.86  3.000
 8PE  HNA   N    C12   109.79  3.000
 8PE  HN    N    C12   109.87  3.000
 8PE  C1    O11  P     118.24  3.000
 8PE  C11   O13  P     118.07  3.000
 8PE  H11A  C11  H11   107.70  3.000
 8PE  H11A  C11  C12   109.42  3.000
 8PE  H11   C11  C12   109.15  3.000
 8PE  H11A  C11  O13   110.66  3.000
 8PE  H11   C11  O13   111.02  3.000
 8PE  C12   C11  O13   108.87  3.000
 8PE  H12A  C12  H12   106.37  3.000
 8PE  H12A  C12  C11   107.24  3.000
 8PE  H12   C12  C11   108.87  3.000
 8PE  H12A  C12  N     108.55  3.000
 8PE  H12   C12  N     114.10  3.000
 8PE  C11   C12  N     111.38  3.000
 8PE  H1A   C1   H1    106.37  3.000
 8PE  H1A   C1   C2    106.85  3.000
 8PE  H1    C1   C2    109.16  3.000
 8PE  H1A   C1   O11   113.08  3.000
 8PE  H1    C1   O11   109.01  3.000
 8PE  C2    C1   O11   112.15  3.000
 8PE  H2    C2   O21   110.31  3.000
 8PE  H2    C2   C3    106.02  3.000
 8PE  O21   C2   C3    107.36  3.000
 8PE  H2    C2   C1    106.73  3.000
 8PE  O21   C2   C1    111.19  3.000
 8PE  C3    C2   C1    115.08  3.000
 8PE  H3A   C3   H3    107.77  3.000
 8PE  H3A   C3   O31   111.35  3.000
 8PE  H3    C3   O31   109.58  3.000
 8PE  H3A   C3   C2    108.26  3.000
 8PE  H3    C3   C2    109.85  3.000
 8PE  O31   C3   C2    110.00  3.000
 8PE  C31   O31  C3    117.94  3.000
 8PE  C32   C31  O32   124.88  3.000
 8PE  C32   C31  O31   111.79  3.000
 8PE  O32   C31  O31   123.33  3.000
 8PE  H32A  C32  H32   105.80  3.000
 8PE  H32A  C32  C33   110.87  3.000
 8PE  H32   C32  C33   110.24  3.000
 8PE  H32A  C32  C31   109.58  3.000
 8PE  H32   C32  C31   106.10  3.000
 8PE  C33   C32  C31   113.85  3.000
 8PE  H33A  C33  H33   106.28  3.000
 8PE  H33A  C33  C34   109.36  3.000
 8PE  H33   C33  C34   109.47  3.000
 8PE  H33A  C33  C32   109.66  3.000
 8PE  H33   C33  C32   109.92  3.000
 8PE  C34   C33  C32   111.99  3.000
 8PE  H34A  C34  H34   105.55  3.000
 8PE  H34A  C34  C35   109.37  3.000
 8PE  H34   C34  C35   109.69  3.000
 8PE  H34A  C34  C33   109.51  3.000
 8PE  H34   C34  C33   109.48  3.000
 8PE  C35   C34  C33   112.97  3.000
 8PE  H35A  C35  H35   105.91  3.000
 8PE  H35A  C35  C36   109.29  3.000
 8PE  H35   C35  C36   109.46  3.000
 8PE  H35A  C35  C34   109.30  3.000
 8PE  H35   C35  C34   109.50  3.000
 8PE  C36   C35  C34   113.12  3.000
 8PE  H36A  C36  H36   105.86  3.000
 8PE  H36A  C36  C37   109.36  3.000
 8PE  H36   C36  C37   109.30  3.000
 8PE  H36A  C36  C35   109.44  3.000
 8PE  H36   C36  C35   109.21  3.000
 8PE  C37   C36  C35   113.39  3.000
 8PE  H37A  C37  H37   105.90  3.000
 8PE  H37A  C37  C38   109.32  3.000
 8PE  H37   C37  C38   109.38  3.000
 8PE  H37A  C37  C36   109.32  3.000
 8PE  H37   C37  C36   109.37  3.000
 8PE  C38   C37  C36   113.28  3.000
 8PE  H38A  C38  H38   105.89  3.000
 8PE  H38A  C38  C39   109.35  3.000
 8PE  H38   C38  C39   109.31  3.000
 8PE  H38A  C38  C37   109.40  3.000
 8PE  H38   C38  C37   109.26  3.000
 8PE  C39   C38  C37   113.36  3.000
 8PE  H39A  C39  H39   105.90  3.000
 8PE  H39A  C39  C3A   109.33  3.000
 8PE  H39   C39  C3A   109.34  3.000
 8PE  H39A  C39  C38   109.32  3.000
 8PE  H39   C39  C38   109.36  3.000
 8PE  C3A   C39  C38   113.33  3.000
 8PE  H3AB  C3A  H3AA  105.90  3.000
 8PE  H3AB  C3A  C3B   109.35  3.000
 8PE  H3AA  C3A  C3B   109.34  3.000
 8PE  H3AB  C3A  C39   109.38  3.000
 8PE  H3AA  C3A  C39   109.30  3.000
 8PE  C3B   C3A  C39   113.30  3.000
 8PE  H3BA  C3B  H3B   105.89  3.000
 8PE  H3BA  C3B  C3C   109.34  3.000
 8PE  H3B   C3B  C3C   109.31  3.000
 8PE  H3BA  C3B  C3A   109.32  3.000
 8PE  H3B   C3B  C3A   109.33  3.000
 8PE  C3C   C3B  C3A   113.38  3.000
 8PE  H3CA  C3C  H3C   105.91  3.000
 8PE  H3CA  C3C  C3D   109.35  3.000
 8PE  H3C   C3C  C3D   109.36  3.000
 8PE  H3CA  C3C  C3B   109.37  3.000
 8PE  H3C   C3C  C3B   109.33  3.000
 8PE  C3D   C3C  C3B   113.25  3.000
 8PE  H3DA  C3D  H3D   105.89  3.000
 8PE  H3DA  C3D  C3E   109.34  3.000
 8PE  H3D   C3D  C3E   109.28  3.000
 8PE  H3DA  C3D  C3C   109.32  3.000
 8PE  H3D   C3D  C3C   109.31  3.000
 8PE  C3E   C3D  C3C   113.42  3.000
 8PE  H3EA  C3E  H3E   105.91  3.000
 8PE  H3EA  C3E  C3F   109.35  3.000
 8PE  H3E   C3E  C3F   109.37  3.000
 8PE  H3EA  C3E  C3D   109.37  3.000
 8PE  H3E   C3E  C3D   109.36  3.000
 8PE  C3F   C3E  C3D   113.22  3.000
 8PE  H3FA  C3F  H3F   105.88  3.000
 8PE  H3FA  C3F  C3G   109.36  3.000
 8PE  H3F   C3F  C3G   109.28  3.000
 8PE  H3FA  C3F  C3E   109.32  3.000
 8PE  H3F   C3F  C3E   109.29  3.000
 8PE  C3G   C3F  C3E   113.44  3.000
 8PE  H3GA  C3G  H3G   105.89  3.000
 8PE  H3GA  C3G  C3H   109.28  3.000
 8PE  H3G   C3G  C3H   109.35  3.000
 8PE  H3GA  C3G  C3F   109.39  3.000
 8PE  H3G   C3G  C3F   109.41  3.000
 8PE  C3H   C3G  C3F   113.25  3.000
 8PE  H3HA  C3H  H3H   105.93  3.000
 8PE  H3HA  C3H  C3I   109.65  3.000
 8PE  H3H   C3H  C3I   109.54  3.000
 8PE  H3HA  C3H  C3G   109.27  3.000
 8PE  H3H   C3H  C3G   109.17  3.000
 8PE  C3I   C3H  C3G   113.03  3.000
 8PE  H3IB  C3I  H3IA  107.61  3.000
 8PE  H3IB  C3I  H3I   107.61  3.000
 8PE  H3IA  C3I  H3I   107.43  3.000
 8PE  H3IB  C3I  C3H   111.59  3.000
 8PE  H3IA  C3I  C3H   111.12  3.000
 8PE  H3I   C3I  C3H   111.27  3.000
 8PE  C21   O21  C2    119.34  3.000
 8PE  C22   C21  O22   125.18  3.000
 8PE  C22   C21  O21   111.14  3.000
 8PE  O22   C21  O21   123.68  3.000
 8PE  H22A  C22  H22   105.34  3.000
 8PE  H22A  C22  C23   110.61  3.000
 8PE  H22   C22  C23   110.47  3.000
 8PE  H22A  C22  C21   108.10  3.000
 8PE  H22   C22  C21   108.06  3.000
 8PE  C23   C22  C21   113.87  3.000
 8PE  H23A  C23  H23   106.41  3.000
 8PE  H23A  C23  C24   109.37  3.000
 8PE  H23   C23  C24   109.39  3.000
 8PE  H23A  C23  C22   109.89  3.000
 8PE  H23   C23  C22   109.85  3.000
 8PE  C24   C23  C22   111.77  3.000
 8PE  H24A  C24  H24   106.01  3.000
 8PE  H24A  C24  C25   109.40  3.000
 8PE  H24   C24  C25   109.35  3.000
 8PE  H24A  C24  C23   109.40  3.000
 8PE  H24   C24  C23   109.46  3.000
 8PE  C25   C24  C23   112.98  3.000
 8PE  H25A  C25  H25   106.01  3.000
 8PE  H25A  C25  C26   109.34  3.000
 8PE  H25   C25  C26   109.37  3.000
 8PE  H25A  C25  C24   109.42  3.000
 8PE  H25   C25  C24   109.33  3.000
 8PE  C26   C25  C24   113.12  3.000
 8PE  H26A  C26  H26   105.96  3.000
 8PE  H26A  C26  C27   109.36  3.000
 8PE  H26   C26  C27   109.32  3.000
 8PE  H26A  C26  C25   109.26  3.000
 8PE  H26   C26  C25   109.32  3.000
 8PE  C27   C26  C25   113.34  3.000
 8PE  H27A  C27  H27   105.97  3.000
 8PE  H27A  C27  C28   109.31  3.000
 8PE  H27   C27  C28   109.34  3.000
 8PE  H27A  C27  C26   109.41  3.000
 8PE  H27   C27  C26   109.32  3.000
 8PE  C28   C27  C26   113.23  3.000
 8PE  H28A  C28  H28   105.94  3.000
 8PE  H28A  C28  C29   109.35  3.000
 8PE  H28   C28  C29   109.31  3.000
 8PE  H28A  C28  C27   109.26  3.000
 8PE  H28   C28  C27   109.32  3.000
 8PE  C29   C28  C27   113.37  3.000
 8PE  H29A  C29  H29   105.96  3.000
 8PE  H29A  C29  C2A   109.31  3.000
 8PE  H29   C29  C2A   109.34  3.000
 8PE  H29A  C29  C28   109.40  3.000
 8PE  H29   C29  C28   109.32  3.000
 8PE  C2A   C29  C28   113.26  3.000
 8PE  H2AA  C2A  H2A   105.94  3.000
 8PE  H2AA  C2A  C2B   109.35  3.000
 8PE  H2A   C2A  C2B   109.32  3.000
 8PE  H2AA  C2A  C29   109.27  3.000
 8PE  H2A   C2A  C29   109.33  3.000
 8PE  C2B   C2A  C29   113.37  3.000
 8PE  H2BA  C2B  H2B   105.95  3.000
 8PE  H2BA  C2B  C2C   109.32  3.000
 8PE  H2B   C2B  C2C   109.33  3.000
 8PE  H2BA  C2B  C2A   109.39  3.000
 8PE  H2B   C2B  C2A   109.31  3.000
 8PE  C2C   C2B  C2A   113.28  3.000
 8PE  H2CA  C2C  H2C   105.92  3.000
 8PE  H2CA  C2C  C2D   109.29  3.000
 8PE  H2C   C2C  C2D   109.30  3.000
 8PE  H2CA  C2C  C2B   109.30  3.000
 8PE  H2C   C2C  C2B   109.37  3.000
 8PE  C2D   C2C  C2B   113.39  3.000
 8PE  H2DA  C2D  H2D   105.99  3.000
 8PE  H2DA  C2D  C2E   109.60  3.000
 8PE  H2D   C2D  C2E   109.56  3.000
 8PE  H2DA  C2D  C2C   109.32  3.000
 8PE  H2D   C2D  C2C   109.22  3.000
 8PE  C2E   C2D  C2C   112.91  3.000
 8PE  H2EB  C2E  H2EA  107.66  3.000
 8PE  H2EB  C2E  H2E   107.65  3.000
 8PE  H2EA  C2E  H2E   107.41  3.000
 8PE  H2EB  C2E  C2D   111.65  3.000
 8PE  H2EA  C2E  C2D   111.07  3.000
 8PE  H2E   C2E  C2D   111.20  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
 8PE  Var_01  C2   C1   O11  P     123.17  30.0  3
 8PE  Var_02  C12  C11  O13  P    -173.31  30.0  3
 8PE  Var_03  O13  C11  C12  N      66.09  30.0  3
 8PE  Var_04  O22  C21  O21  C2      0.26  30.0  3
 8PE  Var_05  O32  C31  O31  C3     -6.76  30.0  2
 8PE  Var_06  C33  C32  C31  O31   159.21  30.0  2
 8PE  Var_07  C34  C33  C32  C31   178.66  30.0  3
 8PE  Var_08  C35  C34  C33  C32  -178.42  30.0  3
 8PE  Var_09  C36  C35  C34  C33   178.24  30.0  1
 8PE  Var_10  C37  C36  C35  C34   179.92  30.0  3
 8PE  Var_11  C38  C37  C36  C35   178.98  30.0  1
 8PE  Var_12  C39  C38  C37  C36  -179.98  30.0  1
 8PE  Var_13  C3A  C39  C38  C37   179.54  30.0  1
 8PE  Var_14  C3B  C3A  C39  C38  -179.99  30.0  3
 8PE  Var_15  C3C  C3B  C3A  C39   179.87  30.0  1
 8PE  Var_16  C3D  C3C  C3B  C3A  -179.98  30.0  1
 8PE  Var_17  C3E  C3D  C3C  C3B  -179.90  30.0  3
 8PE  Var_18  C3F  C3E  C3D  C3C   179.91  30.0  1
 8PE  Var_19  C3G  C3F  C3E  C3D  -179.72  30.0  2
 8PE  Var_20  C3H  C3G  C3F  C3E   179.82  30.0  1
 8PE  Var_21  C3I  C3H  C3G  C3F  -179.50  30.0  3
 8PE  Var_22  C23  C22  C21  O21   178.00  30.0  3
 8PE  Var_23  C24  C23  C22  C21  -179.83  30.0  1
 8PE  Var_24  C25  C24  C23  C22   179.89  30.0  3
 8PE  Var_25  C26  C25  C24  C23  -179.92  30.0  1
 8PE  Var_26  C27  C26  C25  C24   179.85  30.0  3
 8PE  Var_27  C28  C27  C26  C25  -179.96  30.0  1
 8PE  Var_28  C29  C28  C27  C26   179.86  30.0  3
 8PE  Var_29  C2A  C29  C28  C27  -179.94  30.0  1
 8PE  Var_30  C2B  C2A  C29  C28   179.79  30.0  3
 8PE  Var_31  C2C  C2B  C2A  C29  -179.94  30.0  1
 8PE  Var_32  C2D  C2C  C2B  C2A   179.73  30.0  2
 8PE  Var_33  C2E  C2D  C2C  C2B  -179.79  30.0  3
 8PE  Var_34  HN   N    C12  C11   177.96  30.0  3
 8PE  Var_35  H3   C3   O31  C31    81.05  30.0  3
 8PE  Var_36  H3I  C3I  C3H  C3G   -60.20  30.0  3
 8PE  Var_37  H2E  C2E  C2D  C2C   -60.36  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
 8PE  chir_02  C2  C1  C3  O21  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
 8PE  plan-1  O31  0.020
 8PE  plan-1  O32  0.020
 8PE  plan-1  C31  0.020
 8PE  plan-1  C32  0.020
 8PE  plan-2  O21  0.020
 8PE  plan-2  O22  0.020
 8PE  plan-2  C21  0.020
 8PE  plan-2  C22  0.020

