# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 17:10:32 2020
#   Inital geometry file: a 282 line input string
#   Ligand name: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
#
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
 PEH  PEH  '(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctadecanoate'  ligand  133  51  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PEH
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
 PEH  P     P  P     0   1.479  -5.8271  -1.0133    1.2865
 PEH  N     N  NH2   0  -0.785  -2.2108  -2.3486    3.1761
 PEH  O11   O  O2    0  -0.574  -5.4197  -0.4188   -0.1350
 PEH  O12   O  O2    0  -0.585  -4.5451  -1.9324    1.4915
 PEH  O13   O  OH1   0  -0.740  -7.0790  -1.9814    1.0515
 PEH  O14   O  O     0  -0.701  -6.1593  -0.0489    2.3527
 PEH  C11   C  CH2   0  -0.177  -4.5128  -2.9003    2.5596
 PEH  C12   C  CH2   0  -0.318  -3.0976  -3.3991    2.7120
 PEH  C1    C  CH2   0  -0.217  -6.2005   0.6124   -0.7395
 PEH  C2    C  CH1   0  -0.040  -5.4106   1.8971   -0.8966
 PEH  C3    C  CH2   0  -0.195  -5.0338   2.5877    0.3946
 PEH  O31   O  O2    0  -0.457  -4.0590   1.8175    1.0872
 PEH  O32   O  O     0  -0.456  -4.3435   3.0682    2.9109
 PEH  C31   C  C     0   0.627  -3.8117   2.1406    2.3536
 PEH  C32   C  CH2   0  -0.600  -2.7992   1.2200    2.9741
 PEH  C33   C  CH2   0  -0.413  -2.2806   1.7072    4.3173
 PEH  C34   C  CH2   0  -0.418  -1.2724   0.7446    4.9335
 PEH  C35   C  CH2   0  -0.410  -0.7760   1.2296    6.2891
 PEH  C36   C  CH2   0  -0.412   0.1655   0.2618    6.9946
 PEH  C37   C  CH2   0  -0.411   0.6372   0.7964    8.3414
 PEH  C38   C  CH2   0  -0.412   1.5151  -0.1662    9.1302
 PEH  C39   C  CH2   0  -0.411   1.9538   0.4169   10.4681
 PEH  C3A   C  CH2   0  -0.412   2.8108  -0.5178   11.3112
 PEH  C3B   C  CH2   0  -0.411   3.2179   0.1086   12.6396
 PEH  C3C   C  CH2   0  -0.412   4.0734  -0.7929   13.5196
 PEH  C3D   C  CH2   0  -0.411   4.4549  -0.1313   14.8386
 PEH  C3E   C  CH2   0  -0.412   5.3130  -1.0052   15.7434
 PEH  C3F   C  CH2   0  -0.411   5.6757  -0.3210   17.0561
 PEH  C3G   C  CH2   0  -0.407   6.5362  -1.1781   17.9744
 PEH  C3H   C  CH2   0  -0.418   6.8877  -0.4860   19.2863
 PEH  C3I   C  CH3   0  -0.663   7.7517  -1.3457   20.1978
 PEH  O21   O  O2    0  -0.467  -4.2100   1.6687   -1.6355
 PEH  O22   O  O     0  -0.445  -5.2656   1.8998   -3.5935
 PEH  C21   C  C     0   0.614  -4.2598   1.6770   -2.9695
 PEH  C22   C  CH2   0  -0.587  -2.9174   1.3589   -3.5658
 PEH  C23   C  CH2   0  -0.418  -2.8775   1.4765   -5.0807
 PEH  C24   C  CH2   0  -0.416  -1.5236   1.0655   -5.6465
 PEH  C25   C  CH2   0  -0.412  -1.4597   1.1775   -7.1641
 PEH  C26   C  CH2   0  -0.412  -0.1261   0.7218   -7.7432
 PEH  C27   C  CH2   0  -0.412  -0.0610   0.8305   -9.2613
 PEH  C28   C  CH2   0  -0.411   1.2649   0.3540   -9.8417
 PEH  C29   C  CH2   0  -0.411   1.3311   0.4586  -11.3601
 PEH  C2A   C  CH2   0  -0.411   2.6540  -0.0274  -11.9393
 PEH  C2B   C  CH2   0  -0.411   2.7214   0.0744  -13.4579
 PEH  C2C   C  CH2   0  -0.411   4.0430  -0.4166  -14.0358
 PEH  C2D   C  CH2   0  -0.411   4.1121  -0.3157  -15.5542
 PEH  C2E   C  CH2   0  -0.411   5.4326  -0.8114  -16.1306
 PEH  C2F   C  CH2   0  -0.411   5.5064  -0.7048  -17.6486
 PEH  C2G   C  CH2   0  -0.406   6.8249  -1.2071  -18.2235
 PEH  C2H   C  CH2   0  -0.418   6.9113  -1.0804  -19.7395
 PEH  C2I   C  CH3   0  -0.663   8.2285  -1.5973  -20.3013
 PEH  HN1   H  HNH2  0   0.355  -1.3119  -2.7417    3.4208
 PEH  HN2   H  HNH2  0   0.347  -2.0301  -1.6896    2.4307
 PEH  HPO   H  HOH1  0   0.496  -6.9797  -2.6350    0.3458
 PEH  H111  H  HCH2  0   0.235  -4.8477  -2.4412    3.4930
 PEH  H112  H  HCH2  0   0.244  -5.1790  -3.7308    2.3161
 PEH  H121  H  HCH2  0   0.239  -3.1298  -4.1877    3.4667
 PEH  H122  H  HCH2  0   0.212  -2.7826  -3.8797    1.7755
 PEH  H11   H  HCH2  0   0.257  -7.1066   0.8390   -0.1709
 PEH  H12   H  HCH2  0   0.274  -6.5183   0.2460   -1.7158
 PEH  H2    H  HCH1  0   0.280  -6.0671   2.5920   -1.4299
 PEH  H31   H  HCH2  0   0.250  -5.9370   2.7173    0.9938
 PEH  H32   H  HCH2  0   0.261  -4.6334   3.5806    0.1750
 PEH  H321  H  HCH2  0   0.262  -1.9778   1.0777    2.2661
 PEH  H322  H  HCH2  0   0.276  -3.2654   0.2361    3.0868
 PEH  H331  H  HCH2  0   0.221  -3.1173   1.8362    5.0088
 PEH  H332  H  HCH2  0   0.221  -1.8203   2.6930    4.2033
 PEH  H341  H  HCH2  0   0.207  -0.4241   0.6154    4.2526
 PEH  H342  H  HCH2  0   0.217  -1.7295  -0.2451    5.0327
 PEH  H351  H  HCH2  0   0.206  -1.6387   1.4175    6.9381
 PEH  H352  H  HCH2  0   0.207  -0.2767   2.1973    6.1672
 PEH  H361  H  HCH2  0   0.206   1.0318   0.0542    6.3571
 PEH  H362  H  HCH2  0   0.206  -0.3427  -0.6982    7.1388
 PEH  H371  H  HCH2  0   0.205  -0.2387   1.0567    8.9468
 PEH  H372  H  HCH2  0   0.206   1.1804   1.7351    8.1852
 PEH  H381  H  HCH2  0   0.206   2.3984  -0.4329    8.5391
 PEH  H382  H  HCH2  0   0.206   0.9706  -1.1018    9.2994
 PEH  H391  H  HCH2  0   0.205   1.0641   0.7023   11.0412
 PEH  H392  H  HCH2  0   0.206   2.5041   1.3478   10.2905
 PEH  H3A1  H  HCH2  0   0.206   3.7082  -0.8025   10.7505
 PEH  H3A2  H  HCH2  0   0.206   2.2636  -1.4484   11.4981
 PEH  H3B1  H  HCH2  0   0.206   2.3153   0.3978   13.1899
 PEH  H3B2  H  HCH2  0   0.206   3.7596   1.0412   12.4449
 PEH  H3C1  H  HCH2  0   0.206   4.9821  -1.0798   12.9787
 PEH  H3C2  H  HCH2  0   0.206   3.5353  -1.7257   13.7217
 PEH  H3D1  H  HCH2  0   0.206   3.5424   0.1561   15.3731
 PEH  H3D2  H  HCH2  0   0.206   4.9861   0.8043   14.6305
 PEH  H3E1  H  HCH2  0   0.206   6.2302  -1.2896   15.2155
 PEH  H3E2  H  HCH2  0   0.206   4.7849  -1.9415   15.9555
 PEH  H3F1  H  HCH2  0   0.206   4.7561  -0.0375   17.5806
 PEH  H3F2  H  HCH2  0   0.206   6.1989   0.6175   16.8408
 PEH  H3G1  H  HCH2  0   0.205   7.4591  -1.4583   17.4541
 PEH  H3G2  H  HCH2  0   0.205   6.0156  -2.1180   18.1901
 PEH  H3H1  H  HCH2  0   0.210   5.9650  -0.2096   19.8062
 PEH  H3H2  H  HCH2  0   0.210   7.4043   0.4544   19.0703
 PEH  H3I1  H  HCH3  0   0.226   7.9872  -0.8327   21.1309
 PEH  H3I2  H  HCH3  0   0.216   7.2478  -2.2800   20.4523
 PEH  H3I3  H  HCH3  0   0.216   8.6961  -1.6044   19.7152
 PEH  H221  H  HCH2  0   0.274  -2.1663   2.0078   -3.1059
 PEH  H222  H  HCH2  0   0.276  -2.6529   0.3420   -3.2551
 PEH  H231  H  HCH2  0   0.225  -3.6559   0.8497   -5.5229
 PEH  H232  H  HCH2  0   0.226  -3.1016   2.5047   -5.3783
 PEH  H241  H  HCH2  0   0.213  -0.7346   1.6817   -5.2018
 PEH  H242  H  HCH2  0   0.212  -1.3060   0.0336   -5.3495
 PEH  H251  H  HCH2  0   0.208  -2.2675   0.5832   -7.6057
 PEH  H252  H  HCH2  0   0.209  -1.6505   2.2148   -7.4607
 PEH  H261  H  HCH2  0   0.207   0.6841   1.3124   -7.3011
 PEH  H262  H  HCH2  0   0.207   0.0603  -0.3164   -7.4459
 PEH  H271  H  HCH2  0   0.206  -0.8789   0.2495   -9.7020
 PEH  H272  H  HCH2  0   0.206  -0.2352   1.8706   -9.5590
 PEH  H281  H  HCH2  0   0.206   2.0836   0.9342   -9.4014
 PEH  H282  H  HCH2  0   0.206   1.4375  -0.6860   -9.5422
 PEH  H291  H  HCH2  0   0.206   0.5093  -0.1177  -11.7998
 PEH  H292  H  HCH2  0   0.206   1.1639   1.4993  -11.6602
 PEH  H2A1  H  HCH2  0   0.206   3.4761   0.5487  -11.4999
 PEH  H2A2  H  HCH2  0   0.206   2.8204  -1.0678  -11.6380
 PEH  H2B1  H  HCH2  0   0.206   1.8978  -0.4997  -13.8973
 PEH  H2B2  H  HCH2  0   0.206   2.5578   1.1152  -13.7596
 PEH  H2C1  H  HCH2  0   0.206   4.8667   0.1569  -13.5959
 PEH  H2C2  H  HCH2  0   0.206   4.2057  -1.4575  -13.7337
 PEH  H2D1  H  HCH2  0   0.206   3.2869  -0.8866  -15.9944
 PEH  H2D2  H  HCH2  0   0.206   3.9529   0.7258  -15.8562
 PEH  H2E1  H  HCH2  0   0.206   6.2580  -0.2434  -15.6868
 PEH  H2E2  H  HCH2  0   0.206   5.5896  -1.8541  -15.8318
 PEH  H2F1  H  HCH2  0   0.206   4.6782  -1.2677  -18.0934
 PEH  H2F2  H  HCH2  0   0.205   5.3554   0.3392  -17.9461
 PEH  H2G1  H  HCH2  0   0.205   7.6539  -0.6544  -17.7671
 PEH  H2G2  H  HCH2  0   0.205   6.9695  -2.2556  -17.9386
 PEH  H2H1  H  HCH2  0   0.210   6.0780  -1.6234  -20.1964
 PEH  H2H2  H  HCH2  0   0.210   6.7799  -0.0310  -20.0208
 PEH  H2I1  H  HCH3  0   0.226   8.2785  -1.4797  -21.3844
 PEH  H2I2  H  HCH3  0   0.215   9.0767  -1.0612  -19.8710
 PEH  H2I3  H  HCH3  0   0.216   8.3635  -2.6574  -20.0784

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
 PEH  P    O11   single  1.594  0.020  1.594
 PEH  P    O12   single  1.591  0.020  1.591
 PEH  P    O13   single  1.600  0.020  1.600
 PEH  P    O14   double  1.476  0.020  1.476
 PEH  N    C12   single  1.451  0.020  1.451
 PEH  N    HN1   single  0.890  0.020  1.040
 PEH  N    HN2   single  0.890  0.020  1.040
 PEH  O11  C1    single  1.428  0.020  1.428
 PEH  O12  C11   single  1.442  0.020  1.442
 PEH  O13  HPO   single  0.850  0.020  0.980
 PEH  C11  C12   single  1.508  0.020  1.508
 PEH  C11  H111  single  0.970  0.020  1.090
 PEH  C11  H112  single  0.970  0.020  1.090
 PEH  C12  H121  single  0.970  0.020  1.090
 PEH  C12  H122  single  0.970  0.020  1.090
 PEH  C1   C2    single  1.516  0.020  1.516
 PEH  C1   H11   single  0.970  0.020  1.090
 PEH  C1   H12   single  0.970  0.020  1.090
 PEH  C2   C3    single  1.512  0.020  1.512
 PEH  C2   O21   single  1.428  0.020  1.428
 PEH  C2   H2    single  0.970  0.020  1.090
 PEH  C3   O31   single  1.422  0.020  1.422
 PEH  C3   H31   single  0.970  0.020  1.090
 PEH  C3   H32   single  0.970  0.020  1.090
 PEH  O31  C31   single  1.330  0.020  1.330
 PEH  O32  C31   double  1.206  0.020  1.206
 PEH  C31  C32   single  1.503  0.020  1.503
 PEH  C32  C33   single  1.520  0.020  1.520
 PEH  C32  H321  single  0.970  0.020  1.090
 PEH  C32  H322  single  0.970  0.020  1.090
 PEH  C33  C34   single  1.524  0.020  1.524
 PEH  C33  H331  single  0.970  0.020  1.090
 PEH  C33  H332  single  0.970  0.020  1.090
 PEH  C34  C35   single  1.523  0.020  1.523
 PEH  C34  H341  single  0.970  0.020  1.090
 PEH  C34  H342  single  0.970  0.020  1.090
 PEH  C35  C36   single  1.523  0.020  1.523
 PEH  C35  H351  single  0.970  0.020  1.090
 PEH  C35  H352  single  0.970  0.020  1.090
 PEH  C36  C37   single  1.524  0.020  1.524
 PEH  C36  H361  single  0.970  0.020  1.090
 PEH  C36  H362  single  0.970  0.020  1.090
 PEH  C37  C38   single  1.523  0.020  1.523
 PEH  C37  H371  single  0.970  0.020  1.090
 PEH  C37  H372  single  0.970  0.020  1.090
 PEH  C38  C39   single  1.524  0.020  1.524
 PEH  C38  H381  single  0.970  0.020  1.090
 PEH  C38  H382  single  0.970  0.020  1.090
 PEH  C39  C3A   single  1.523  0.020  1.523
 PEH  C39  H391  single  0.970  0.020  1.090
 PEH  C39  H392  single  0.970  0.020  1.090
 PEH  C3A  C3B   single  1.524  0.020  1.524
 PEH  C3A  H3A1  single  0.970  0.020  1.090
 PEH  C3A  H3A2  single  0.970  0.020  1.090
 PEH  C3B  C3C   single  1.523  0.020  1.523
 PEH  C3B  H3B1  single  0.970  0.020  1.090
 PEH  C3B  H3B2  single  0.970  0.020  1.090
 PEH  C3C  C3D   single  1.524  0.020  1.524
 PEH  C3C  H3C1  single  0.970  0.020  1.090
 PEH  C3C  H3C2  single  0.970  0.020  1.090
 PEH  C3D  C3E   single  1.523  0.020  1.523
 PEH  C3D  H3D1  single  0.970  0.020  1.090
 PEH  C3D  H3D2  single  0.970  0.020  1.090
 PEH  C3E  C3F   single  1.524  0.020  1.524
 PEH  C3E  H3E1  single  0.970  0.020  1.090
 PEH  C3E  H3E2  single  0.970  0.020  1.090
 PEH  C3F  C3G   single  1.523  0.020  1.523
 PEH  C3F  H3F1  single  0.970  0.020  1.090
 PEH  C3F  H3F2  single  0.970  0.020  1.090
 PEH  C3G  C3H   single  1.524  0.020  1.524
 PEH  C3G  H3G1  single  0.970  0.020  1.090
 PEH  C3G  H3G2  single  0.970  0.020  1.090
 PEH  C3H  C3I   single  1.522  0.020  1.522
 PEH  C3H  H3H1  single  0.970  0.020  1.090
 PEH  C3H  H3H2  single  0.970  0.020  1.090
 PEH  C3I  H3I1  single  0.970  0.020  1.090
 PEH  C3I  H3I2  single  0.970  0.020  1.090
 PEH  C3I  H3I3  single  0.970  0.020  1.090
 PEH  O21  C21   single  1.335  0.020  1.335
 PEH  O22  C21   double  1.204  0.020  1.204
 PEH  C21  C22   single  1.503  0.020  1.503
 PEH  C22  C23   single  1.520  0.020  1.520
 PEH  C22  H221  single  0.970  0.020  1.090
 PEH  C22  H222  single  0.970  0.020  1.090
 PEH  C23  C24   single  1.524  0.020  1.524
 PEH  C23  H231  single  0.970  0.020  1.090
 PEH  C23  H232  single  0.970  0.020  1.090
 PEH  C24  C25   single  1.523  0.020  1.523
 PEH  C24  H241  single  0.970  0.020  1.090
 PEH  C24  H242  single  0.970  0.020  1.090
 PEH  C25  C26   single  1.524  0.020  1.524
 PEH  C25  H251  single  0.970  0.020  1.090
 PEH  C25  H252  single  0.970  0.020  1.090
 PEH  C26  C27   single  1.523  0.020  1.523
 PEH  C26  H261  single  0.970  0.020  1.090
 PEH  C26  H262  single  0.970  0.020  1.090
 PEH  C27  C28   single  1.524  0.020  1.524
 PEH  C27  H271  single  0.970  0.020  1.090
 PEH  C27  H272  single  0.970  0.020  1.090
 PEH  C28  C29   single  1.523  0.020  1.523
 PEH  C28  H281  single  0.970  0.020  1.090
 PEH  C28  H282  single  0.970  0.020  1.090
 PEH  C29  C2A   single  1.524  0.020  1.524
 PEH  C29  H291  single  0.970  0.020  1.090
 PEH  C29  H292  single  0.970  0.020  1.090
 PEH  C2A  C2B   single  1.523  0.020  1.523
 PEH  C2A  H2A1  single  0.970  0.020  1.090
 PEH  C2A  H2A2  single  0.970  0.020  1.090
 PEH  C2B  C2C   single  1.524  0.020  1.524
 PEH  C2B  H2B1  single  0.970  0.020  1.090
 PEH  C2B  H2B2  single  0.970  0.020  1.090
 PEH  C2C  C2D   single  1.523  0.020  1.523
 PEH  C2C  H2C1  single  0.970  0.020  1.090
 PEH  C2C  H2C2  single  0.970  0.020  1.090
 PEH  C2D  C2E   single  1.524  0.020  1.524
 PEH  C2D  H2D1  single  0.970  0.020  1.090
 PEH  C2D  H2D2  single  0.970  0.020  1.090
 PEH  C2E  C2F   single  1.523  0.020  1.523
 PEH  C2E  H2E1  single  0.970  0.020  1.090
 PEH  C2E  H2E2  single  0.970  0.020  1.090
 PEH  C2F  C2G   single  1.524  0.020  1.524
 PEH  C2F  H2F1  single  0.970  0.020  1.090
 PEH  C2F  H2F2  single  0.970  0.020  1.090
 PEH  C2G  C2H   single  1.524  0.020  1.524
 PEH  C2G  H2G1  single  0.970  0.020  1.090
 PEH  C2G  H2G2  single  0.970  0.020  1.090
 PEH  C2H  C2I   single  1.522  0.020  1.522
 PEH  C2H  H2H1  single  0.970  0.020  1.090
 PEH  C2H  H2H2  single  0.970  0.020  1.090
 PEH  C2I  H2I1  single  0.970  0.020  1.090
 PEH  C2I  H2I2  single  0.970  0.020  1.090
 PEH  C2I  H2I3  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
 PEH  O14   P    O13   108.99  3.000
 PEH  O14   P    O12   117.77  3.000
 PEH  O13   P    O12   107.45  3.000
 PEH  O14   P    O11   117.27  3.000
 PEH  O13   P    O11   107.14  3.000
 PEH  O12   P    O11    97.15  3.000
 PEH  HN2   N    HN1   105.84  3.000
 PEH  HN2   N    C12   110.19  3.000
 PEH  HN1   N    C12   109.83  3.000
 PEH  C1    O11  P     120.48  3.000
 PEH  C11   O12  P     120.10  3.000
 PEH  HPO   O13  P     115.84  3.000
 PEH  H112  C11  H111  108.85  3.000
 PEH  H112  C11  C12   110.08  3.000
 PEH  H111  C11  C12   109.89  3.000
 PEH  H112  C11  O12   109.37  3.000
 PEH  H111  C11  O12   110.11  3.000
 PEH  C12   C11  O12   108.53  3.000
 PEH  H122  C12  H121  106.36  3.000
 PEH  H122  C12  C11   109.12  3.000
 PEH  H121  C12  C11   106.32  3.000
 PEH  H122  C12  N     114.46  3.000
 PEH  H121  C12  N     108.65  3.000
 PEH  C11   C12  N     111.49  3.000
 PEH  H12   C1   H11   107.09  3.000
 PEH  H12   C1   C2    110.11  3.000
 PEH  H11   C1   C2    108.06  3.000
 PEH  H12   C1   O11   107.21  3.000
 PEH  H11   C1   O11   112.50  3.000
 PEH  C2    C1   O11   111.78  3.000
 PEH  H2    C2   O21   110.71  3.000
 PEH  H2    C2   C3    105.99  3.000
 PEH  O21   C2   C3    107.78  3.000
 PEH  H2    C2   C1    106.02  3.000
 PEH  O21   C2   C1    110.86  3.000
 PEH  C3    C2   C1    115.36  3.000
 PEH  H32   C3   H31   107.79  3.000
 PEH  H32   C3   O31   109.80  3.000
 PEH  H31   C3   O31   111.34  3.000
 PEH  H32   C3   C2    109.56  3.000
 PEH  H31   C3   C2    108.46  3.000
 PEH  O31   C3   C2    109.84  3.000
 PEH  C31   O31  C3    117.36  3.000
 PEH  C32   C31  O32   125.29  3.000
 PEH  C32   C31  O31   111.69  3.000
 PEH  O32   C31  O31   123.02  3.000
 PEH  H322  C32  H321  105.64  3.000
 PEH  H322  C32  C33   110.02  3.000
 PEH  H321  C32  C33   110.95  3.000
 PEH  H322  C32  C31   107.83  3.000
 PEH  H321  C32  C31   108.58  3.000
 PEH  C33   C32  C31   113.48  3.000
 PEH  H332  C33  H331  106.36  3.000
 PEH  H332  C33  C34   109.44  3.000
 PEH  H331  C33  C34   108.98  3.000
 PEH  H332  C33  C32   109.89  3.000
 PEH  H331  C33  C32   109.61  3.000
 PEH  C34   C33  C32   112.37  3.000
 PEH  H342  C34  H341  105.84  3.000
 PEH  H342  C34  C35   110.08  3.000
 PEH  H341  C34  C35   109.78  3.000
 PEH  H342  C34  C33   109.35  3.000
 PEH  H341  C34  C33   109.60  3.000
 PEH  C35   C34  C33   111.99  3.000
 PEH  H352  C35  H351  105.85  3.000
 PEH  H352  C35  C36   109.33  3.000
 PEH  H351  C35  C36   108.74  3.000
 PEH  H352  C35  C34   109.31  3.000
 PEH  H351  C35  C34   108.98  3.000
 PEH  C36   C35  C34   114.29  3.000
 PEH  H362  C36  H361  106.10  3.000
 PEH  H362  C36  C37   109.55  3.000
 PEH  H361  C36  C37   109.63  3.000
 PEH  H362  C36  C35   109.33  3.000
 PEH  H361  C36  C35   109.86  3.000
 PEH  C37   C36  C35   112.19  3.000
 PEH  H372  C37  H371  105.74  3.000
 PEH  H372  C37  C38   109.24  3.000
 PEH  H371  C37  C38   108.95  3.000
 PEH  H372  C37  C36   109.15  3.000
 PEH  H371  C37  C36   108.91  3.000
 PEH  C38   C37  C36   114.49  3.000
 PEH  H382  C38  H381  106.03  3.000
 PEH  H382  C38  C39   109.52  3.000
 PEH  H381  C38  C39   109.55  3.000
 PEH  H382  C38  C37   109.46  3.000
 PEH  H381  C38  C37   109.82  3.000
 PEH  C39   C38  C37   112.26  3.000
 PEH  H392  C39  H391  105.73  3.000
 PEH  H392  C39  C3A   109.18  3.000
 PEH  H391  C39  C3A   109.10  3.000
 PEH  H392  C39  C38   109.10  3.000
 PEH  H391  C39  C38   108.96  3.000
 PEH  C3A   C39  C38   114.40  3.000
 PEH  H3A2  C3A  H3A1  106.01  3.000
 PEH  H3A2  C3A  C3B   109.50  3.000
 PEH  H3A1  C3A  C3B   109.51  3.000
 PEH  H3A2  C3A  C39   109.55  3.000
 PEH  H3A1  C3A  C39   109.70  3.000
 PEH  C3B   C3A  C39   112.37  3.000
 PEH  H3B2  C3B  H3B1  105.76  3.000
 PEH  H3B2  C3B  C3C   109.20  3.000
 PEH  H3B1  C3B  C3C   109.19  3.000
 PEH  H3B2  C3B  C3A   109.08  3.000
 PEH  H3B1  C3B  C3A   109.03  3.000
 PEH  C3C   C3B  C3A   114.23  3.000
 PEH  H3C2  C3C  H3C1  105.99  3.000
 PEH  H3C2  C3C  C3D   109.44  3.000
 PEH  H3C1  C3C  C3D   109.46  3.000
 PEH  H3C2  C3C  C3B   109.56  3.000
 PEH  H3C1  C3C  C3B   109.61  3.000
 PEH  C3D   C3C  C3B   112.57  3.000
 PEH  H3D2  C3D  H3D1  105.80  3.000
 PEH  H3D2  C3D  C3E   109.25  3.000
 PEH  H3D1  C3D  C3E   109.26  3.000
 PEH  H3D2  C3D  C3C   109.12  3.000
 PEH  H3D1  C3D  C3C   109.11  3.000
 PEH  C3E   C3D  C3C   113.97  3.000
 PEH  H3E2  C3E  H3E1  105.96  3.000
 PEH  H3E2  C3E  C3F   109.36  3.000
 PEH  H3E1  C3E  C3F   109.40  3.000
 PEH  H3E2  C3E  C3D   109.50  3.000
 PEH  H3E1  C3E  C3D   109.54  3.000
 PEH  C3F   C3E  C3D   112.84  3.000
 PEH  H3F2  C3F  H3F1  105.85  3.000
 PEH  H3F2  C3F  C3G   109.31  3.000
 PEH  H3F1  C3F  C3G   109.34  3.000
 PEH  H3F2  C3F  C3E   109.20  3.000
 PEH  H3F1  C3F  C3E   109.19  3.000
 PEH  C3G   C3F  C3E   113.65  3.000
 PEH  H3G2  C3G  H3G1  105.91  3.000
 PEH  H3G2  C3G  C3H   109.25  3.000
 PEH  H3G1  C3G  C3H   109.30  3.000
 PEH  H3G2  C3G  C3F   109.45  3.000
 PEH  H3G1  C3G  C3F   109.48  3.000
 PEH  C3H   C3G  C3F   113.19  3.000
 PEH  H3H2  C3H  H3H1  105.94  3.000
 PEH  H3H2  C3H  C3I   109.61  3.000
 PEH  H3H1  C3H  C3I   109.67  3.000
 PEH  H3H2  C3H  C3G   109.22  3.000
 PEH  H3H1  C3H  C3G   109.21  3.000
 PEH  C3I   C3H  C3G   112.95  3.000
 PEH  H3I3  C3I  H3I2  107.44  3.000
 PEH  H3I3  C3I  H3I1  107.63  3.000
 PEH  H3I2  C3I  H3I1  107.62  3.000
 PEH  H3I3  C3I  C3H   111.12  3.000
 PEH  H3I2  C3I  C3H   111.16  3.000
 PEH  H3I1  C3I  C3H   111.67  3.000
 PEH  C21   O21  C2    118.99  3.000
 PEH  C22   C21  O22   125.41  3.000
 PEH  C22   C21  O21   111.21  3.000
 PEH  O22   C21  O21   123.37  3.000
 PEH  H222  C22  H221  105.40  3.000
 PEH  H222  C22  C23   110.37  3.000
 PEH  H221  C22  C23   110.80  3.000
 PEH  H222  C22  C21   107.43  3.000
 PEH  H221  C22  C21   108.72  3.000
 PEH  C23   C22  C21   113.73  3.000
 PEH  H232  C23  H231  106.45  3.000
 PEH  H232  C23  C24   109.55  3.000
 PEH  H231  C23  C24   109.14  3.000
 PEH  H232  C23  C22   109.79  3.000
 PEH  H231  C23  C22   109.89  3.000
 PEH  C24   C23  C22   111.87  3.000
 PEH  H242  C24  H241  106.06  3.000
 PEH  H242  C24  C25   109.33  3.000
 PEH  H241  C24  C25   109.45  3.000
 PEH  H242  C24  C23   109.26  3.000
 PEH  H241  C24  C23   109.72  3.000
 PEH  C25   C24  C23   112.79  3.000
 PEH  H252  C25  H251  106.02  3.000
 PEH  H252  C25  C26   109.43  3.000
 PEH  H251  C25  C26   109.26  3.000
 PEH  H252  C25  C24   109.39  3.000
 PEH  H251  C25  C24   109.31  3.000
 PEH  C26   C25  C24   113.17  3.000
 PEH  H262  C26  H261  105.99  3.000
 PEH  H262  C26  C27   109.31  3.000
 PEH  H261  C26  C27   109.39  3.000
 PEH  H262  C26  C25   109.21  3.000
 PEH  H261  C26  C25   109.43  3.000
 PEH  C27   C26  C25   113.25  3.000
 PEH  H272  C27  H271  105.98  3.000
 PEH  H272  C27  C28   109.37  3.000
 PEH  H271  C27  C28   109.30  3.000
 PEH  H272  C27  C26   109.37  3.000
 PEH  H271  C27  C26   109.33  3.000
 PEH  C28   C27  C26   113.23  3.000
 PEH  H282  C28  H281  105.96  3.000
 PEH  H282  C28  C29   109.31  3.000
 PEH  H281  C28  C29   109.37  3.000
 PEH  H282  C28  C27   109.25  3.000
 PEH  H281  C28  C27   109.36  3.000
 PEH  C29   C28  C27   113.33  3.000
 PEH  H292  C29  H291  105.97  3.000
 PEH  H292  C29  C2A   109.34  3.000
 PEH  H291  C29  C2A   109.32  3.000
 PEH  H292  C29  C28   109.36  3.000
 PEH  H291  C29  C28   109.35  3.000
 PEH  C2A   C29  C28   113.25  3.000
 PEH  H2A2  C2A  H2A1  105.96  3.000
 PEH  H2A2  C2A  C2B   109.31  3.000
 PEH  H2A1  C2A  C2B   109.36  3.000
 PEH  H2A2  C2A  C29   109.27  3.000
 PEH  H2A1  C2A  C29   109.34  3.000
 PEH  C2B   C2A  C29   113.33  3.000
 PEH  H2B2  C2B  H2B1  105.96  3.000
 PEH  H2B2  C2B  C2C   109.33  3.000
 PEH  H2B1  C2B  C2C   109.32  3.000
 PEH  H2B2  C2B  C2A   109.35  3.000
 PEH  H2B1  C2B  C2A   109.36  3.000
 PEH  C2C   C2B  C2A   113.26  3.000
 PEH  H2C2  C2C  H2C1  105.96  3.000
 PEH  H2C2  C2C  C2D   109.32  3.000
 PEH  H2C1  C2C  C2D   109.35  3.000
 PEH  H2C2  C2C  C2B   109.29  3.000
 PEH  H2C1  C2C  C2B   109.33  3.000
 PEH  C2D   C2C  C2B   113.33  3.000
 PEH  H2D2  C2D  H2D1  105.96  3.000
 PEH  H2D2  C2D  C2E   109.32  3.000
 PEH  H2D1  C2D  C2E   109.34  3.000
 PEH  H2D2  C2D  C2C   109.33  3.000
 PEH  H2D1  C2D  C2C   109.37  3.000
 PEH  C2E   C2D  C2C   113.25  3.000
 PEH  H2E2  C2E  H2E1  105.95  3.000
 PEH  H2E2  C2E  C2F   109.35  3.000
 PEH  H2E1  C2E  C2F   109.32  3.000
 PEH  H2E2  C2E  C2D   109.30  3.000
 PEH  H2E1  C2E  C2D   109.32  3.000
 PEH  C2F   C2E  C2D   113.33  3.000
 PEH  H2F2  C2F  H2F1  105.96  3.000
 PEH  H2F2  C2F  C2G   109.32  3.000
 PEH  H2F1  C2F  C2G   109.36  3.000
 PEH  H2F2  C2F  C2E   109.30  3.000
 PEH  H2F1  C2F  C2E   109.39  3.000
 PEH  C2G   C2F  C2E   113.25  3.000
 PEH  H2G2  C2G  H2G1  105.93  3.000
 PEH  H2G2  C2G  C2H   109.31  3.000
 PEH  H2G1  C2G  C2H   109.24  3.000
 PEH  H2G2  C2G  C2F   109.36  3.000
 PEH  H2G1  C2G  C2F   109.34  3.000
 PEH  C2H   C2G  C2F   113.39  3.000
 PEH  H2H2  C2H  H2H1  106.09  3.000
 PEH  H2H2  C2H  C2I   109.54  3.000
 PEH  H2H1  C2H  C2I   109.65  3.000
 PEH  H2H2  C2H  C2G   109.19  3.000
 PEH  H2H1  C2H  C2G   109.32  3.000
 PEH  C2I   C2H  C2G   112.82  3.000
 PEH  H2I3  C2I  H2I2  107.48  3.000
 PEH  H2I3  C2I  H2I1  107.57  3.000
 PEH  H2I2  C2I  H2I1  107.63  3.000
 PEH  H2I3  C2I  C2H   111.18  3.000
 PEH  H2I2  C2I  C2H   111.10  3.000
 PEH  H2I1  C2I  C2H   111.68  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
 PEH  Var_01  C2    C1   O11  P     116.21  30.0  3
 PEH  Var_02  C12   C11  O12  P    -167.52  30.0  3
 PEH  Var_03  O12   C11  C12  N      66.50  30.0  1
 PEH  Var_04  O22   C21  O21  C2      1.82  30.0  3
 PEH  Var_05  O32   C31  O31  C3     -2.25  30.0  3
 PEH  Var_06  C33   C32  C31  O31   168.57  30.0  3
 PEH  Var_07  C34   C33  C32  C31   179.10  30.0  3
 PEH  Var_08  C35   C34  C33  C32  -179.06  30.0  3
 PEH  Var_09  C36   C35  C34  C33   176.18  30.0  3
 PEH  Var_10  C37   C36  C35  C34   179.74  30.0  3
 PEH  Var_11  C38   C37  C36  C35   176.50  30.0  3
 PEH  Var_12  C39   C38  C37  C36  -179.82  30.0  3
 PEH  Var_13  C3A   C39  C38  C37   178.77  30.0  3
 PEH  Var_14  C3B   C3A  C39  C38  -179.76  30.0  3
 PEH  Var_15  C3C   C3B  C3A  C39   179.80  30.0  3
 PEH  Var_16  C3D   C3C  C3B  C3A  -179.83  30.0  3
 PEH  Var_17  C3E   C3D  C3C  C3B  -179.92  30.0  3
 PEH  Var_18  C3F   C3E  C3D  C3C  -179.81  30.0  3
 PEH  Var_19  C3G   C3F  C3E  C3D  -179.90  30.0  3
 PEH  Var_20  C3H   C3G  C3F  C3E  -179.76  30.0  3
 PEH  Var_21  C3I   C3H  C3G  C3F  -179.81  30.0  3
 PEH  Var_22  C23   C22  C21  O21  -174.74  30.0  3
 PEH  Var_23  C24   C23  C22  C21  -176.60  30.0  3
 PEH  Var_24  C25   C24  C23  C22  -179.91  30.0  3
 PEH  Var_25  C26   C25  C24  C23  -177.96  30.0  3
 PEH  Var_26  C27   C26  C25  C24   179.89  30.0  3
 PEH  Var_27  C28   C27  C26  C25  -179.09  30.0  3
 PEH  Var_28  C29   C28  C27  C26   179.86  30.0  3
 PEH  Var_29  C2A   C29  C28  C27  -179.60  30.0  3
 PEH  Var_30  C2B   C2A  C29  C28   179.91  30.0  3
 PEH  Var_31  C2C   C2B  C2A  C29  -179.79  30.0  3
 PEH  Var_32  C2D   C2C  C2B  C2A   180.00  30.0  3
 PEH  Var_33  C2E   C2D  C2C  C2B  -179.81  30.0  3
 PEH  Var_34  C2F   C2E  C2D  C2C  -179.71  30.0  3
 PEH  Var_35  C2G   C2F  C2E  C2D  -179.73  30.0  3
 PEH  Var_36  C2H   C2G  C2F  C2E  -179.04  30.0  3
 PEH  Var_37  C2I   C2H  C2G  C2F  -179.49  30.0  3
 PEH  Var_38  HN1   N    C12  C11   170.34  30.0  3
 PEH  Var_39  H31   C3   O31  C31   -46.94  30.0  1
 PEH  Var_40  H3I1  C3I  C3H  C3G  -179.77  30.0  3
 PEH  Var_41  H2I1  C2I  C2H  C2G  -178.87  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
 PEH  chir_02  C2  C1   C3   O21  negativ
 PEH  chir_03  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
 PEH  plan-1  O31  0.020
 PEH  plan-1  O32  0.020
 PEH  plan-1  C31  0.020
 PEH  plan-1  C32  0.020
 PEH  plan-2  O21  0.020
 PEH  plan-2  O22  0.020
 PEH  plan-2  C21  0.020
 PEH  plan-2  C22  0.020

