# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 18:25:00 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  132  51  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   1.357  -5.1795  -0.8788    1.8034
 PEH  N     N  NH2    0  -0.779  -0.8634  -1.4358    2.5809
 PEH  O11   O  O2     0  -0.608  -4.9329  -0.3838    0.2576
 PEH  O12   O  O2     0  -0.618  -3.6509  -1.4430    1.9565
 PEH  O13   O  OP    -1  -0.797  -6.1547  -2.0190    1.8150
 PEH  O14   O  O      0  -0.778  -5.4217   0.2863    2.7158
 PEH  C11   C  CH2    0  -0.161  -3.1882  -1.8174    3.2439
 PEH  C12   C  CH2    0  -0.311  -1.8055  -2.4111    3.1020
 PEH  C1    C  CH2    0  -0.189  -5.9669   0.3041   -0.4041
 PEH  C2    C  CH1    0  -0.032  -5.5319   1.6898   -0.8534
 PEH  C3    C  CH2    0  -0.194  -5.2563   2.6693    0.2663
 PEH  O31   O  O2     0  -0.451  -4.0775   2.2880    0.9580
 PEH  O32   O  O      0  -0.475  -4.7102   3.4004    2.7873
 PEH  C31   C  C      0   0.634  -3.9452   2.6531    2.2275
 PEH  C32   C  CH2    0  -0.581  -2.6831   2.1046    2.8305
 PEH  C33   C  CH2    0  -0.422  -2.7380   1.9809    4.3449
 PEH  C34   C  CH2    0  -0.437  -1.4103   1.5039    4.9199
 PEH  C35   C  CH2    0  -0.410  -1.4473   1.3204    6.4314
 PEH  C36   C  CH2    0  -0.410  -0.1191   0.8439    7.0065
 PEH  C37   C  CH2    0  -0.411  -0.1154   0.7519    8.5273
 PEH  C38   C  CH2    0  -0.411   1.2131   0.2688    9.0966
 PEH  C39   C  CH2    0  -0.411   1.2537   0.2708   10.6196
 PEH  C3A   C  CH2    0  -0.411   2.5795  -0.2217   11.1867
 PEH  C3B   C  CH2    0  -0.411   2.6407  -0.1707   12.7081
 PEH  C3C   C  CH2    0  -0.411   3.9655  -0.6667   13.2743
 PEH  C3D   C  CH2    0  -0.411   4.0364  -0.5946   14.7944
 PEH  C3E   C  CH2    0  -0.411   5.3617  -1.0907   15.3594
 PEH  C3F   C  CH2    0  -0.411   5.4385  -1.0085   16.8786
 PEH  C3G   C  CH2    0  -0.406   6.7652  -1.5033   17.4414
 PEH  C3H   C  CH2    0  -0.419   6.8497  -1.4127   18.9600
 PEH  C3I   C  CH3    0  -0.662   8.1797  -1.9111   19.5083
 PEH  O21   O  O2     0  -0.466  -4.3468   1.6115   -1.6531
 PEH  O22   O  O      0  -0.451  -5.4966   1.2689   -3.5413
 PEH  C21   C  C      0   0.610  -4.4468   1.3680   -2.9572
 PEH  C22   C  CH2    0  -0.585  -3.0881   1.2036   -3.5813
 PEH  C23   C  CH2    0  -0.418  -3.0928   1.2328   -5.1014
 PEH  C24   C  CH2    0  -0.416  -1.7111   0.9341   -5.6705
 PEH  C25   C  CH2    0  -0.413  -1.6593   0.9968   -7.1915
 PEH  C26   C  CH2    0  -0.412  -0.3012   0.5930   -7.7530
 PEH  C27   C  CH2    0  -0.412  -0.2224   0.6714   -9.2722
 PEH  C28   C  CH2    0  -0.411   1.1246   0.2190   -9.8234
 PEH  C29   C  CH2    0  -0.411   1.2165   0.2981  -11.3419
 PEH  C2A   C  CH2    0  -0.411   2.5589  -0.1750  -11.8866
 PEH  C2B   C  CH2    0  -0.411   2.6570  -0.0972  -13.4047
 PEH  C2C   C  CH2    0  -0.411   3.9972  -0.5798  -13.9462
 PEH  C2D   C  CH2    0  -0.411   4.0981  -0.5025  -15.4641
 PEH  C2E   C  CH2    0  -0.411   5.4372  -0.9896  -16.0043
 PEH  C2F   C  CH2    0  -0.411   5.5398  -0.9112  -17.5221
 PEH  C2G   C  CH2    0  -0.406   6.8787  -1.3996  -18.0613
 PEH  C2H   C  CH2    0  -0.419   6.9864  -1.3156  -19.5788
 PEH  C2I   C  CH3    0  -0.662   8.3277  -1.8084  -20.1043
 PEH  HN1   H  HNH2   0   0.346   0.0480  -1.8645    2.4850
 PEH  HN2   H  HNH2   0   0.341  -1.1418  -1.1655    1.6465
 PEH  H111  H  HCH2   0   0.220  -3.1509  -0.9488    3.9092
 PEH  H112  H  HCH2   0   0.209  -3.8517  -2.5619    3.6998
 PEH  H121  H  HCH2   0   0.220  -1.4779  -2.7170    4.0984
 PEH  H122  H  HCH2   0   0.196  -1.8744  -3.3295    2.5002
 PEH  H11   H  HCH2   0   0.225  -6.8647   0.4304    0.2120
 PEH  H12   H  HCH2   0   0.238  -6.2761  -0.2749   -1.2795
 PEH  H2    H  HCH1   0   0.263  -6.3581   2.1133   -1.4330
 PEH  H31   H  HCH2   0   0.242  -6.1218   2.6821    0.9305
 PEH  H32   H  HCH2   0   0.248  -5.1337   3.6766   -0.1419
 PEH  H321  H  HCH2   0   0.257  -1.8714   2.7853    2.5444
 PEH  H322  H  HCH2   0   0.265  -2.4475   1.1410    2.3775
 PEH  H331  H  HCH2   0   0.223  -3.5325   1.2777    4.6088
 PEH  H332  H  HCH2   0   0.217  -3.0068   2.9408    4.7930
 PEH  H341  H  HCH2   0   0.202  -0.6278   2.2290    4.6667
 PEH  H342  H  HCH2   0   0.233  -1.1232   0.5644    4.4353
 PEH  H351  H  HCH2   0   0.204  -2.2346   0.6047    6.6935
 PEH  H352  H  HCH2   0   0.203  -1.7281   2.2671    6.9067
 PEH  H361  H  HCH2   0   0.204   0.6773   1.5263    6.6886
 PEH  H362  H  HCH2   0   0.206   0.1315  -0.1329    6.5781
 PEH  H371  H  HCH2   0   0.206  -0.9179   0.0829    8.8577
 PEH  H372  H  HCH2   0   0.205  -0.3510   1.7366    8.9463
 PEH  H381  H  HCH2   0   0.205   2.0215   0.9028    8.7149
 PEH  H382  H  HCH2   0   0.206   1.4211  -0.7411    8.7261
 PEH  H391  H  HCH2   0   0.206   0.4388  -0.3496   11.0093
 PEH  H392  H  HCH2   0   0.205   1.0602   1.2864   10.9827
 PEH  H3A1  H  HCH2   0   0.205   3.3962   0.3798   10.7717
 PEH  H3A2  H  HCH2   0   0.206   2.7596  -1.2485   10.8490
 PEH  H3B1  H  HCH2   0   0.206   1.8211  -0.7656   13.1266
 PEH  H3B2  H  HCH2   0   0.205   2.4672   0.8586   13.0420
 PEH  H3C1  H  HCH2   0   0.206   4.7853  -0.0797   12.8451
 PEH  H3C2  H  HCH2   0   0.206   4.1336  -1.7003   12.9512
 PEH  H3D1  H  HCH2   0   0.206   3.2160  -1.1794   15.2254
 PEH  H3D2  H  HCH2   0   0.205   3.8704   0.4399   15.1158
 PEH  H3E1  H  HCH2   0   0.206   6.1818  -0.5095   14.9230
 PEH  H3E2  H  HCH2   0   0.206   5.5254  -2.1271   15.0431
 PEH  H3F1  H  HCH2   0   0.206   4.6187  -1.5892   17.3163
 PEH  H3F2  H  HCH2   0   0.205   5.2755   0.0283   17.1940
 PEH  H3G1  H  HCH2   0   0.205   7.5849  -0.9263   16.9985
 PEH  H3G2  H  HCH2   0   0.205   6.9267  -2.5421   17.1314
 PEH  H3H1  H  HCH2   0   0.210   6.0306  -1.9882   19.4026
 PEH  H3H2  H  HCH2   0   0.209   6.6911  -0.3748   19.2697
 PEH  H3I1  H  HCH3   0   0.225   8.2283  -1.8183   20.5939
 PEH  H3I2  H  HCH3   0   0.216   8.3395  -2.9620   19.2598
 PEH  H3I3  H  HCH3   0   0.215   9.0142  -1.3446   19.0903
 PEH  H221  H  HCH2   0   0.269  -2.4157   1.9667   -3.1808
 PEH  H222  H  HCH2   0   0.276  -2.6880   0.2469   -3.2254
 PEH  H231  H  HCH2   0   0.225  -3.8065   0.5007   -5.4872
 PEH  H232  H  HCH2   0   0.225  -3.4328   2.2121   -5.4510
 PEH  H241  H  HCH2   0   0.213  -0.9806   1.6366   -5.2547
 PEH  H242  H  HCH2   0   0.212  -1.3950  -0.0614   -5.3392
 PEH  H251  H  HCH2   0   0.208  -2.4324   0.3430   -7.6103
 PEH  H252  H  HCH2   0   0.209  -1.9070   2.0110   -7.5234
 PEH  H261  H  HCH2   0   0.207   0.4772   1.2289   -7.3166
 PEH  H262  H  HCH2   0   0.207  -0.0707  -0.4289   -7.4315
 PEH  H271  H  HCH2   0   0.206  -1.0176   0.0576   -9.7100
 PEH  H272  H  HCH2   0   0.206  -0.4218   1.6994   -9.5950
 PEH  H281  H  HCH2   0   0.206   1.9213   0.8268   -9.3799
 PEH  H282  H  HCH2   0   0.206   1.3173  -0.8109   -9.5022
 PEH  H291  H  HCH2   0   0.206   0.4134  -0.3006  -11.7861
 PEH  H292  H  HCH2   0   0.206   1.0370   1.3301  -11.6639
 PEH  H2A1  H  HCH2   0   0.206   3.3624   0.4215  -11.4402
 PEH  H2A2  H  HCH2   0   0.206   2.7357  -1.2075  -11.5645
 PEH  H2B1  H  HCH2   0   0.206   1.8506  -0.6895  -13.8515
 PEH  H2B2  H  HCH2   0   0.206   2.4863   0.9362  -13.7272
 PEH  H2C1  H  HCH2   0   0.206   4.8038   0.0115  -13.4984
 PEH  H2C2  H  HCH2   0   0.206   4.1667  -1.6134  -13.6237
 PEH  H2D1  H  HCH2   0   0.206   3.2901  -1.0916  -15.9122
 PEH  H2D2  H  HCH2   0   0.206   3.9317   0.5316  -15.7866
 PEH  H2E1  H  HCH2   0   0.206   6.2453  -0.4013  -15.5552
 PEH  H2E2  H  HCH2   0   0.206   5.6029  -2.0240  -15.6825
 PEH  H2F1  H  HCH2   0   0.206   4.7312  -1.4984  -17.9715
 PEH  H2F2  H  HCH2   0   0.205   5.3755   0.1236  -17.8436
 PEH  H2G1  H  HCH2   0   0.205   7.6875  -0.8151  -17.6084
 PEH  H2G2  H  HCH2   0   0.205   7.0421  -2.4358  -17.7438
 PEH  H2H1  H  HCH2   0   0.210   6.1780  -1.8986  -20.0311
 PEH  H2H2  H  HCH2   0   0.210   6.8260  -0.2804  -19.8961
 PEH  H2I1  H  HCH3   0   0.225   8.3921  -1.7203  -21.1896
 PEH  H2I2  H  HCH3   0   0.215   9.1526  -1.2351  -19.6768
 PEH  H2I3  H  HCH3   0   0.216   8.4900  -2.8571  -19.8487

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  1.642  0.020  1.642
 PEH  P    O12   single  1.637  0.020  1.637
 PEH  P    O13   deloc   1.500  0.020  1.500
 PEH  P    O14   deloc   1.500  0.020  1.500
 PEH  N    C12   single  1.453  0.020  1.453
 PEH  N    HN1   single  0.890  0.020  1.040
 PEH  N    HN2   single  0.890  0.020  1.040
 PEH  O11  C1    single  1.407  0.020  1.407
 PEH  O12  C11   single  1.418  0.020  1.418
 PEH  C11  C12   single  1.511  0.020  1.511
 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  1.520  0.020  1.520
 PEH  C1   H11   single  0.970  0.020  1.090
 PEH  C1   H12   single  0.970  0.020  1.090
 PEH  C2   C3    single  1.513  0.020  1.513
 PEH  C2   O21   single  1.432  0.020  1.432
 PEH  C2   H2    single  0.970  0.020  1.090
 PEH  C3   O31   single  1.419  0.020  1.419
 PEH  C3   H31   single  0.970  0.020  1.090
 PEH  C3   H32   single  0.970  0.020  1.090
 PEH  O31  C31   single  1.328  0.020  1.328
 PEH  O32  C31   double  1.207  0.020  1.207
 PEH  C31  C32   single  1.502  0.020  1.502
 PEH  C32  C33   single  1.521  0.020  1.521
 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  1.524  0.020  1.524
 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  1.524  0.020  1.524
 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  1.524  0.020  1.524
 PEH  C39  H391  single  0.970  0.020  1.090
 PEH  C39  H392  single  0.970  0.020  1.090
 PEH  C3A  C3B   single  1.523  0.020  1.523
 PEH  C3A  H3A1  single  0.970  0.020  1.090
 PEH  C3A  H3A2  single  0.970  0.020  1.090
 PEH  C3B  C3C   single  1.524  0.020  1.524
 PEH  C3B  H3B1  single  0.970  0.020  1.090
 PEH  C3B  H3B2  single  0.970  0.020  1.090
 PEH  C3C  C3D   single  1.523  0.020  1.523
 PEH  C3C  H3C1  single  0.970  0.020  1.090
 PEH  C3C  H3C2  single  0.970  0.020  1.090
 PEH  C3D  C3E   single  1.524  0.020  1.524
 PEH  C3D  H3D1  single  0.970  0.020  1.090
 PEH  C3D  H3D2  single  0.970  0.020  1.090
 PEH  C3E  C3F   single  1.523  0.020  1.523
 PEH  C3E  H3E1  single  0.970  0.020  1.090
 PEH  C3E  H3E2  single  0.970  0.020  1.090
 PEH  C3F  C3G   single  1.524  0.020  1.524
 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  1.523  0.020  1.523
 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  1.330  0.020  1.330
 PEH  O22  C21   double  1.206  0.020  1.206
 PEH  C21  C22   single  1.504  0.020  1.504
 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  1.523  0.020  1.523
 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   118.73  3.000
 PEH  O14   P    O12   111.21  3.000
 PEH  O13   P    O12   110.14  3.000
 PEH  O14   P    O11   111.28  3.000
 PEH  O13   P    O11   109.51  3.000
 PEH  O12   P    O11    92.97  3.000
 PEH  HN2   N    HN1   105.87  3.000
 PEH  HN2   N    C12   109.40  3.000
 PEH  HN1   N    C12   109.49  3.000
 PEH  C1    O11  P     118.67  3.000
 PEH  C11   O12  P     118.73  3.000
 PEH  H112  C11  H111  107.86  3.000
 PEH  H112  C11  C12   109.02  3.000
 PEH  H111  C11  C12   109.73  3.000
 PEH  H112  C11  O12   111.05  3.000
 PEH  H111  C11  O12   110.69  3.000
 PEH  C12   C11  O12   108.48  3.000
 PEH  H122  C12  H121  106.49  3.000
 PEH  H122  C12  C11   108.78  3.000
 PEH  H121  C12  C11   107.38  3.000
 PEH  H122  C12  N     113.89  3.000
 PEH  H121  C12  N     108.70  3.000
 PEH  C11   C12  N     111.30  3.000
 PEH  H12   C1   H11   106.21  3.000
 PEH  H12   C1   C2    109.07  3.000
 PEH  H11   C1   C2    107.18  3.000
 PEH  H12   C1   O11   108.97  3.000
 PEH  H11   C1   O11   113.19  3.000
 PEH  C2    C1   O11   111.98  3.000
 PEH  H2    C2   O21   110.49  3.000
 PEH  H2    C2   C3    106.20  3.000
 PEH  O21   C2   C3    107.33  3.000
 PEH  H2    C2   C1    107.05  3.000
 PEH  O21   C2   C1    110.61  3.000
 PEH  C3    C2   C1    115.06  3.000
 PEH  H32   C3   H31   107.77  3.000
 PEH  H32   C3   O31   109.65  3.000
 PEH  H31   C3   O31   111.43  3.000
 PEH  H32   C3   C2    109.90  3.000
 PEH  H31   C3   C2    108.27  3.000
 PEH  O31   C3   C2    109.77  3.000
 PEH  C31   O31  C3    118.37  3.000
 PEH  C32   C31  O32   124.91  3.000
 PEH  C32   C31  O31   111.54  3.000
 PEH  O32   C31  O31   123.40  3.000
 PEH  H322  C32  H321  106.27  3.000
 PEH  H322  C32  C33   110.46  3.000
 PEH  H321  C32  C33   109.68  3.000
 PEH  H322  C32  C31   109.72  3.000
 PEH  H321  C32  C31   106.88  3.000
 PEH  C33   C32  C31   113.52  3.000
 PEH  H332  C33  H331  106.69  3.000
 PEH  H332  C33  C34   109.55  3.000
 PEH  H331  C33  C34   109.93  3.000
 PEH  H332  C33  C32   110.23  3.000
 PEH  H331  C33  C32   108.60  3.000
 PEH  C34   C33  C32   111.71  3.000
 PEH  H342  C34  H341  106.14  3.000
 PEH  H342  C34  C35   110.01  3.000
 PEH  H341  C34  C35   109.04  3.000
 PEH  H342  C34  C33   109.26  3.000
 PEH  H341  C34  C33   109.13  3.000
 PEH  C35   C34  C33   113.02  3.000
 PEH  H352  C35  H351  106.05  3.000
 PEH  H352  C35  C36   109.26  3.000
 PEH  H351  C35  C36   109.37  3.000
 PEH  H352  C35  C34   109.43  3.000
 PEH  H351  C35  C34   109.48  3.000
 PEH  C36   C35  C34   113.02  3.000
 PEH  H362  C36  H361  105.99  3.000
 PEH  H362  C36  C37   109.63  3.000
 PEH  H361  C36  C37   108.98  3.000
 PEH  H362  C36  C35   109.31  3.000
 PEH  H361  C36  C35   109.22  3.000
 PEH  C37   C36  C35   113.44  3.000
 PEH  H372  C37  H371  106.02  3.000
 PEH  H372  C37  C38   109.24  3.000
 PEH  H371  C37  C38   109.40  3.000
 PEH  H372  C37  C36   109.08  3.000
 PEH  H371  C37  C36   109.63  3.000
 PEH  C38   C37  C36   113.21  3.000
 PEH  H382  C38  H381  105.98  3.000
 PEH  H382  C38  C39   109.52  3.000
 PEH  H381  C38  C39   109.13  3.000
 PEH  H382  C38  C37   109.36  3.000
 PEH  H381  C38  C37   109.24  3.000
 PEH  C39   C38  C37   113.34  3.000
 PEH  H392  C39  H391  105.99  3.000
 PEH  H392  C39  C3A   109.26  3.000
 PEH  H391  C39  C3A   109.38  3.000
 PEH  H392  C39  C38   109.13  3.000
 PEH  H391  C39  C38   109.57  3.000
 PEH  C3A   C39  C38   113.26  3.000
 PEH  H3A2  C3A  H3A1  105.97  3.000
 PEH  H3A2  C3A  C3B   109.42  3.000
 PEH  H3A1  C3A  C3B   109.26  3.000
 PEH  H3A2  C3A  C39   109.34  3.000
 PEH  H3A1  C3A  C39   109.27  3.000
 PEH  C3B   C3A  C39   113.32  3.000
 PEH  H3B2  C3B  H3B1  105.97  3.000
 PEH  H3B2  C3B  C3C   109.28  3.000
 PEH  H3B1  C3B  C3C   109.36  3.000
 PEH  H3B2  C3B  C3A   109.23  3.000
 PEH  H3B1  C3B  C3A   109.46  3.000
 PEH  C3C   C3B  C3A   113.27  3.000
 PEH  H3C2  C3C  H3C1  105.96  3.000
 PEH  H3C2  C3C  C3D   109.37  3.000
 PEH  H3C1  C3C  C3D   109.31  3.000
 PEH  H3C2  C3C  C3B   109.32  3.000
 PEH  H3C1  C3C  C3B   109.30  3.000
 PEH  C3D   C3C  C3B   113.32  3.000
 PEH  H3D2  C3D  H3D1  105.96  3.000
 PEH  H3D2  C3D  C3E   109.29  3.000
 PEH  H3D1  C3D  C3E   109.36  3.000
 PEH  H3D2  C3D  C3C   109.29  3.000
 PEH  H3D1  C3D  C3C   109.41  3.000
 PEH  C3E   C3D  C3C   113.27  3.000
 PEH  H3E2  C3E  H3E1  105.96  3.000
 PEH  H3E2  C3E  C3F   109.35  3.000
 PEH  H3E1  C3E  C3F   109.32  3.000
 PEH  H3E2  C3E  C3D   109.32  3.000
 PEH  H3E1  C3E  C3D   109.30  3.000
 PEH  C3F   C3E  C3D   113.33  3.000
 PEH  H3F2  C3F  H3F1  105.97  3.000
 PEH  H3F2  C3F  C3G   109.29  3.000
 PEH  H3F1  C3F  C3G   109.38  3.000
 PEH  H3F2  C3F  C3E   109.30  3.000
 PEH  H3F1  C3F  C3E   109.39  3.000
 PEH  C3G   C3F  C3E   113.25  3.000
 PEH  H3G2  C3G  H3G1  105.93  3.000
 PEH  H3G2  C3G  C3H   109.27  3.000
 PEH  H3G1  C3G  C3H   109.27  3.000
 PEH  H3G2  C3G  C3F   109.37  3.000
 PEH  H3G1  C3G  C3F   109.33  3.000
 PEH  C3H   C3G  C3F   113.40  3.000
 PEH  H3H2  C3H  H3H1  106.00  3.000
 PEH  H3H2  C3H  C3I   109.57  3.000
 PEH  H3H1  C3H  C3I   109.63  3.000
 PEH  H3H2  C3H  C3G   109.29  3.000
 PEH  H3H1  C3H  C3G   109.29  3.000
 PEH  C3I   C3H  C3G   112.82  3.000
 PEH  H3I3  C3I  H3I2  107.48  3.000
 PEH  H3I3  C3I  H3I1  107.63  3.000
 PEH  H3I2  C3I  H3I1  107.58  3.000
 PEH  H3I3  C3I  C3H   111.10  3.000
 PEH  H3I2  C3I  C3H   111.17  3.000
 PEH  H3I1  C3I  C3H   111.69  3.000
 PEH  C21   O21  C2    119.69  3.000
 PEH  C22   C21  O22   125.22  3.000
 PEH  C22   C21  O21   111.03  3.000
 PEH  O22   C21  O21   123.74  3.000
 PEH  H222  C22  H221  105.40  3.000
 PEH  H222  C22  C23   110.03  3.000
 PEH  H221  C22  C23   110.78  3.000
 PEH  H222  C22  C21   106.88  3.000
 PEH  H221  C22  C21   109.11  3.000
 PEH  C23   C22  C21   114.20  3.000
 PEH  H232  C23  H231  106.50  3.000
 PEH  H232  C23  C24   109.75  3.000
 PEH  H231  C23  C24   109.21  3.000
 PEH  H232  C23  C22   109.73  3.000
 PEH  H231  C23  C22   110.00  3.000
 PEH  C24   C23  C22   111.52  3.000
 PEH  H242  C24  H241  105.99  3.000
 PEH  H242  C24  C25   109.24  3.000
 PEH  H241  C24  C25   109.27  3.000
 PEH  H242  C24  C23   109.07  3.000
 PEH  H241  C24  C23   109.71  3.000
 PEH  C25   C24  C23   113.31  3.000
 PEH  H252  C25  H251  106.08  3.000
 PEH  H252  C25  C26   109.58  3.000
 PEH  H251  C25  C26   109.26  3.000
 PEH  H252  C25  C24   109.45  3.000
 PEH  H251  C25  C24   109.46  3.000
 PEH  C26   C25  C24   112.79  3.000
 PEH  H262  C26  H261  105.96  3.000
 PEH  H262  C26  C27   109.25  3.000
 PEH  H261  C26  C27   109.31  3.000
 PEH  H262  C26  C25   109.05  3.000
 PEH  H261  C26  C25   109.42  3.000
 PEH  C27   C26  C25   113.57  3.000
 PEH  H272  C27  H271  106.01  3.000
 PEH  H272  C27  C28   109.44  3.000
 PEH  H271  C27  C28   109.31  3.000
 PEH  H272  C27  C26   109.43  3.000
 PEH  H271  C27  C26   109.39  3.000
 PEH  C28   C27  C26   113.02  3.000
 PEH  H282  C28  H281  105.95  3.000
 PEH  H282  C28  C29   109.29  3.000
 PEH  H281  C28  C29   109.32  3.000
 PEH  H282  C28  C27   109.17  3.000
 PEH  H281  C28  C27   109.36  3.000
 PEH  C29   C28  C27   113.48  3.000
 PEH  H292  C29  H291  105.99  3.000
 PEH  H292  C29  C2A   109.36  3.000
 PEH  H291  C29  C2A   109.33  3.000
 PEH  H292  C29  C28   109.38  3.000
 PEH  H291  C29  C28   109.37  3.000
 PEH  C2A   C29  C28   113.16  3.000
 PEH  H2A2  C2A  H2A1  105.95  3.000
 PEH  H2A2  C2A  C2B   109.31  3.000
 PEH  H2A1  C2A  C2B   109.33  3.000
 PEH  H2A2  C2A  C29   109.24  3.000
 PEH  H2A1  C2A  C29   109.35  3.000
 PEH  C2B   C2A  C29   113.40  3.000
 PEH  H2B2  C2B  H2B1  105.97  3.000
 PEH  H2B2  C2B  C2C   109.33  3.000
 PEH  H2B1  C2B  C2C   109.34  3.000
 PEH  H2B2  C2B  C2A   109.35  3.000
 PEH  H2B1  C2B  C2A   109.35  3.000
 PEH  C2C   C2B  C2A   113.24  3.000
 PEH  H2C2  C2C  H2C1  105.96  3.000
 PEH  H2C2  C2C  C2D   109.32  3.000
 PEH  H2C1  C2C  C2D   109.33  3.000
 PEH  H2C2  C2C  C2B   109.28  3.000
 PEH  H2C1  C2C  C2B   109.34  3.000
 PEH  C2D   C2C  C2B   113.34  3.000
 PEH  H2D2  C2D  H2D1  105.97  3.000
 PEH  H2D2  C2D  C2E   109.31  3.000
 PEH  H2D1  C2D  C2E   109.34  3.000
 PEH  H2D2  C2D  C2C   109.33  3.000
 PEH  H2D1  C2D  C2C   109.35  3.000
 PEH  C2E   C2D  C2C   113.28  3.000
 PEH  H2E2  C2E  H2E1  105.96  3.000
 PEH  H2E2  C2E  C2F   109.33  3.000
 PEH  H2E1  C2E  C2F   109.33  3.000
 PEH  H2E2  C2E  C2D   109.30  3.000
 PEH  H2E1  C2E  C2D   109.34  3.000
 PEH  C2F   C2E  C2D   113.32  3.000
 PEH  H2F2  C2F  H2F1  105.97  3.000
 PEH  H2F2  C2F  C2G   109.30  3.000
 PEH  H2F1  C2F  C2G   109.36  3.000
 PEH  H2F2  C2F  C2E   109.32  3.000
 PEH  H2F1  C2F  C2E   109.35  3.000
 PEH  C2G   C2F  C2E   113.28  3.000
 PEH  H2G2  C2G  H2G1  105.93  3.000
 PEH  H2G2  C2G  C2H   109.27  3.000
 PEH  H2G1  C2G  C2H   109.27  3.000
 PEH  H2G2  C2G  C2F   109.36  3.000
 PEH  H2G1  C2G  C2F   109.35  3.000
 PEH  C2H   C2G  C2F   113.38  3.000
 PEH  H2H2  C2H  H2H1  106.00  3.000
 PEH  H2H2  C2H  C2I   109.58  3.000
 PEH  H2H1  C2H  C2I   109.61  3.000
 PEH  H2H2  C2H  C2G   109.30  3.000
 PEH  H2H1  C2H  C2G   109.27  3.000
 PEH  C2I   C2H  C2G   112.85  3.000
 PEH  H2I3  C2I  H2I2  107.48  3.000
 PEH  H2I3  C2I  H2I1  107.57  3.000
 PEH  H2I2  C2I  H2I1  107.62  3.000
 PEH  H2I3  C2I  C2H   111.16  3.000
 PEH  H2I2  C2I  C2H   111.13  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     120.78  30.0  3
 PEH  Var_02  C12   C11  O12  P     175.18  30.0  3
 PEH  Var_03  O12   C11  C12  N      62.62  30.0  1
 PEH  Var_04  O22   C21  O21  C2      3.79  30.0  3
 PEH  Var_05  O32   C31  O31  C3     -7.47  30.0  3
 PEH  Var_06  C33   C32  C31  O31  -156.14  30.0  3
 PEH  Var_07  C34   C33  C32  C31  -176.45  30.0  3
 PEH  Var_08  C35   C34  C33  C32  -177.89  30.0  3
 PEH  Var_09  C36   C35  C34  C33  -179.98  30.0  3
 PEH  Var_10  C37   C36  C35  C34   175.90  30.0  3
 PEH  Var_11  C38   C37  C36  C35   179.73  30.0  3
 PEH  Var_12  C39   C38  C37  C36   175.87  30.0  3
 PEH  Var_13  C3A   C39  C38  C37   179.61  30.0  3
 PEH  Var_14  C3B   C3A  C39  C38   177.82  30.0  3
 PEH  Var_15  C3C   C3B  C3A  C39   179.85  30.0  3
 PEH  Var_16  C3D   C3C  C3B  C3A   179.05  30.0  3
 PEH  Var_17  C3E   C3D  C3C  C3B  -179.99  30.0  3
 PEH  Var_18  C3F   C3E  C3D  C3C   179.53  30.0  3
 PEH  Var_19  C3G   C3F  C3E  C3D  -179.92  30.0  3
 PEH  Var_20  C3H   C3G  C3F  C3E   179.56  30.0  3
 PEH  Var_21  C3I   C3H  C3G  C3F   179.96  30.0  3
 PEH  Var_22  C23   C22  C21  O21  -167.03  30.0  3
 PEH  Var_23  C24   C23  C22  C21  -174.77  30.0  3
 PEH  Var_24  C25   C24  C23  C22  -178.16  30.0  3
 PEH  Var_25  C26   C25  C24  C23  -175.63  30.0  3
 PEH  Var_26  C27   C26  C25  C24  -179.05  30.0  3
 PEH  Var_27  C28   C27  C26  C25  -178.00  30.0  3
 PEH  Var_28  C29   C28  C27  C26  -179.79  30.0  3
 PEH  Var_29  C2A   C29  C28  C27  -179.16  30.0  3
 PEH  Var_30  C2B   C2A  C29  C28  -179.95  30.0  3
 PEH  Var_31  C2C   C2B  C2A  C29  -179.62  30.0  3
 PEH  Var_32  C2D   C2C  C2B  C2A  -179.98  30.0  3
 PEH  Var_33  C2E   C2D  C2C  C2B  -179.81  30.0  3
 PEH  Var_34  C2F   C2E  C2D  C2C  -179.93  30.0  3
 PEH  Var_35  C2G   C2F  C2E  C2D  -179.95  30.0  3
 PEH  Var_36  C2H   C2G  C2F  C2E  -179.71  30.0  3
 PEH  Var_37  C2I   C2H  C2G  C2F  -179.91  30.0  3
 PEH  Var_38  HN1   N    C12  C11  -179.22  30.0  3
 PEH  Var_39  H31   C3   O31  C31   -33.90  30.0  1
 PEH  Var_40  H3I1  C3I  C3H  C3G   178.79  30.0  3
 PEH  Var_41  H2I1  C2I  C2H  C2G  -178.80  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

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

