# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 04:55:16 2020
#   Inital geometry file: a 276 line input string
#   Ligand name: (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl icosanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)CO[P@](O)(=O)OCCN
#
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
 PTY  PTY  '(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(pentadecanoyloxy)methyl]ethyl icosanoate'  ligand  129  50  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PTY
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
 PTY  C1    C  CH2    0  -0.172    4.5396   1.2696   -4.1211
 PTY  C2    C  CH2    0  -0.315    9.2331  -3.4573   -2.7166
 PTY  C3    C  CH2    0  -0.152    9.5040  -2.0312   -2.2954
 PTY  O4    O  O2     0  -0.464    3.1425   1.4376   -4.3594
 PTY  C5    C  CH2    0  -0.179    6.3356   1.8992   -2.4921
 PTY  C6    C  CH1    0  -0.065    4.8469   1.8931   -2.7780
 PTY  O7    O  O2     0  -0.468    4.1341   1.1291   -1.7993
 PTY  C8    C  C      0   0.614    3.7727   1.7113   -0.6579
 PTY  O10   O  O      0  -0.450    4.0300   2.8565   -0.3843
 PTY  C11   C  CH2    0  -0.586    3.0082   0.7606    0.2220
 PTY  C12   C  CH2    0  -0.418    2.6630   1.3385    1.5848
 PTY  C13   C  CH2    0  -0.416    1.8818   0.3558    2.4481
 PTY  C14   C  CH2    0  -0.412    1.5394   0.9331    3.8155
 PTY  C15   C  CH2    0  -0.413    0.7351  -0.0106    4.7002
 PTY  C16   C  CH2    0  -0.411    0.4037   0.6007    6.0560
 PTY  C17   C  CH2    0  -0.413   -0.4236  -0.3033    6.9605
 PTY  C18   C  CH2    0  -0.411   -0.7470   0.3484    8.2996
 PTY  C19   C  CH2    0  -0.413   -1.5903  -0.5185    9.2251
 PTY  C20   C  CH2    0  -0.411   -1.9078   0.1712   10.5465
 PTY  C21   C  CH2    0  -0.412   -2.7592  -0.6659   11.4919
 PTY  C22   C  CH2    0  -0.412   -3.0712   0.0538   12.7985
 PTY  C23   C  CH2    0  -0.412   -3.9256  -0.7618   13.7599
 PTY  C24   C  CH2    0  -0.412   -4.2320  -0.0218   15.0563
 PTY  C25   C  CH2    0  -0.412   -5.0869  -0.8237   16.0288
 PTY  C26   C  CH2    0  -0.411   -5.3883  -0.0723   17.3198
 PTY  C27   C  CH2    0  -0.407   -6.2431  -0.8678   18.2977
 PTY  C28   C  CH2    0  -0.419   -6.5409  -0.1155   19.5893
 PTY  C29   C  CH3    0  -0.663   -7.3958  -0.9206   20.5578
 PTY  C30   C  C      0   0.609    2.6527   0.9672   -5.5036
 PTY  C31   C  CH2    0  -0.584    1.1669   1.1814   -5.6001
 PTY  O30   O  O      0  -0.451    3.3365   0.4332   -6.3402
 PTY  C32   C  CH2    0  -0.417    0.5733   0.7191   -6.9210
 PTY  C33   C  CH2    0  -0.416   -0.9394   0.8958   -6.9658
 PTY  C34   C  CH2    0  -0.412   -1.5412   0.4248   -8.2836
 PTY  C35   C  CH2    0  -0.412   -3.0574   0.5588   -8.3426
 PTY  C36   C  CH2    0  -0.411   -3.6448   0.0752   -9.6629
 PTY  C37   C  CH2    0  -0.412   -5.1628   0.1833   -9.7298
 PTY  C38   C  CH2    0  -0.411   -5.7384  -0.3085  -11.0522
 PTY  C39   C  CH2    0  -0.412   -7.2571  -0.2157  -11.1253
 PTY  C40   C  CH2    0  -0.411   -7.8244  -0.7112  -12.4499
 PTY  C41   C  CH2    0  -0.411   -9.3432  -0.6244  -12.5285
 PTY  C42   C  CH2    0  -0.406   -9.9049  -1.1202  -13.8553
 PTY  C43   C  CH2    0  -0.419  -11.4235  -1.0309  -13.9415
 PTY  C44   C  CH3    0  -0.662  -11.9696  -1.5303  -15.2720
 PTY  P1    P  P      0   1.343    8.4462   0.3655   -2.3608
 PTY  O11   O  O2     0  -0.617    8.3347  -1.2590   -2.5254
 PTY  O12   O  OP    -1  -0.802    8.8699   0.7217   -0.9686
 PTY  O13   O  O      0  -0.796    9.1604   0.9714   -3.5294
 PTY  O14   O  O2     0  -0.614    6.8223   0.5778   -2.5288
 PTY  N1    N  NH2    0  -0.800    9.0082  -3.5508   -4.1498
 PTY  HC11  H  HCH2   0   0.247    5.1222   1.7809   -4.8910
 PTY  HC12  H  HCH2   0   0.251    4.8042   0.2109   -4.1390
 PTY  HC21  H  HCH2   0   0.224   10.1183  -4.0451   -2.4621
 PTY  HC22  H  HCH2   0   0.199    8.4103  -3.8566   -2.1059
 PTY  HC31  H  HCH2   0   0.202   10.3522  -1.6389   -2.8687
 PTY  HC32  H  HCH2   0   0.212    9.7787  -2.0092   -1.2359
 PTY  HC51  H  HCH2   0   0.229    6.8184   2.5318   -3.2468
 PTY  HC52  H  HCH2   0   0.239    6.5203   2.3646   -1.5187
 PTY  HC6   H  HCH1   0   0.268    4.5051   2.9321   -2.7726
 PTY  H111  H  HCH2   0   0.272    3.5928  -0.1581    0.3286
 PTY  H112  H  HCH2   0   0.275    2.0983   0.4650   -0.3112
 PTY  H121  H  HCH2   0   0.224    2.0766   2.2530    1.4629
 PTY  H122  H  HCH2   0   0.225    3.5798   1.6282    2.1058
 PTY  H131  H  HCH2   0   0.212    2.4602  -0.5659    2.5733
 PTY  H132  H  HCH2   0   0.212    0.9597   0.0669    1.9319
 PTY  H141  H  HCH2   0   0.208    0.9785   1.8648    3.6817
 PTY  H142  H  HCH2   0   0.209    2.4648   1.2123    4.3312
 PTY  H151  H  HCH2   0   0.207    1.2917  -0.9432    4.8443
 PTY  H152  H  HCH2   0   0.207   -0.1930  -0.2886    4.1885
 PTY  H161  H  HCH2   0   0.206   -0.1344   1.5428    5.9014
 PTY  H162  H  HCH2   0   0.207    1.3347   0.8696    6.5676
 PTY  H171  H  HCH2   0   0.206    0.1124  -1.2437    7.1307
 PTY  H172  H  HCH2   0   0.206   -1.3557  -0.5747    6.4524
 PTY  H181  H  HCH2   0   0.205   -1.2688   1.2951    8.1190
 PTY  H182  H  HCH2   0   0.206    0.1876   0.6149    8.8060
 PTY  H191  H  HCH2   0   0.206   -1.0687  -1.4618    9.4216
 PTY  H192  H  HCH2   0   0.206   -2.5251  -0.7894    8.7216
 PTY  H201  H  HCH2   0   0.206   -2.4209   1.1178   10.3418
 PTY  H202  H  HCH2   0   0.206   -0.9709   0.4413   11.0468
 PTY  H211  H  HCH2   0   0.206   -2.2457  -1.6091   11.7092
 PTY  H212  H  HCH2   0   0.206   -3.6962  -0.9399   10.9943
 PTY  H221  H  HCH2   0   0.206   -3.5799   0.9985   12.5756
 PTY  H222  H  HCH2   0   0.206   -2.1324   0.3286   13.2926
 PTY  H231  H  HCH2   0   0.206   -3.4166  -1.7043   13.9908
 PTY  H232  H  HCH2   0   0.206   -4.8650  -1.0389   13.2683
 PTY  H241  H  HCH2   0   0.206   -4.7385   0.9213   14.8219
 PTY  H242  H  HCH2   0   0.206   -3.2913   0.2563   15.5450
 PTY  H251  H  HCH2   0   0.206   -4.5805  -1.7657   16.2671
 PTY  H252  H  HCH2   0   0.206   -6.0283  -1.1024   15.5420
 PTY  H261  H  HCH2   0   0.206   -5.8934   0.8701   17.0803
 PTY  H262  H  HCH2   0   0.206   -4.4461   0.2065   17.8050
 PTY  H271  H  HCH2   0   0.205   -5.7392  -1.8110   18.5371
 PTY  H272  H  HCH2   0   0.206   -7.1868  -1.1453   17.8143
 PTY  H281  H  HCH2   0   0.210   -7.0442   0.8266   19.3504
 PTY  H282  H  HCH2   0   0.210   -5.5980   0.1604   20.0720
 PTY  H291  H  HCH3   0   0.226   -7.5935  -0.3681   21.4770
 PTY  H292  H  HCH3   0   0.216   -8.3587  -1.1770   20.1119
 PTY  H293  H  HCH3   0   0.216   -6.9033  -1.8551   20.8330
 PTY  H311  H  HCH2   0   0.274    0.6959   0.6535   -4.7642
 PTY  H312  H  HCH2   0   0.274    0.9593   2.2422   -5.4293
 PTY  H321  H  HCH2   0   0.225    1.0281   1.2734   -7.7466
 PTY  H322  H  HCH2   0   0.224    0.8164  -0.3338   -7.0859
 PTY  H331  H  HCH2   0   0.212   -1.3962   0.3417   -6.1384
 PTY  H332  H  HCH2   0   0.212   -1.1933   1.9490   -6.8027
 PTY  H341  H  HCH2   0   0.209   -1.0938   0.9899   -9.1088
 PTY  H342  H  HCH2   0   0.208   -1.2655  -0.6225   -8.4511
 PTY  H351  H  HCH2   0   0.207   -3.5044  -0.0064   -7.5172
 PTY  H352  H  HCH2   0   0.207   -3.3386   1.6054   -8.1799
 PTY  H361  H  HCH2   0   0.206   -3.2034   0.6472  -10.4868
 PTY  H362  H  HCH2   0   0.206   -3.3496  -0.9672   -9.8284
 PTY  H371  H  HCH2   0   0.206   -5.6045  -0.3889   -8.9061
 PTY  H372  H  HCH2   0   0.206   -5.4616   1.2251   -9.5680
 PTY  H381  H  HCH2   0   0.206   -5.2996   0.2675  -11.8747
 PTY  H382  H  HCH2   0   0.206   -5.4314  -1.3479  -11.2154
 PTY  H391  H  HCH2   0   0.206   -7.6965  -0.7922  -10.3035
 PTY  H392  H  HCH2   0   0.206   -7.5661   0.8233  -10.9639
 PTY  H401  H  HCH2   0   0.206   -7.3850  -0.1335  -13.2709
 PTY  H402  H  HCH2   0   0.206   -7.5121  -1.7492  -12.6115
 PTY  H411  H  HCH2   0   0.206   -9.7833  -1.2029  -11.7085
 PTY  H412  H  HCH2   0   0.205   -9.6563   0.4134  -12.3673
 PTY  H421  H  HCH2   0   0.205   -9.4614  -0.5437  -14.6751
 PTY  H422  H  HCH2   0   0.205   -9.5944  -2.1590  -14.0157
 PTY  H431  H  HCH2   0   0.210  -11.8664  -1.6068  -13.1228
 PTY  H432  H  HCH2   0   0.209  -11.7346   0.0067  -13.7836
 PTY  H441  H  HCH3   0   0.225  -13.0554  -1.4396  -15.3217
 PTY  H442  H  HCH3   0   0.215  -11.5520  -0.9631  -16.1062
 PTY  H443  H  HCH3   0   0.216  -11.7192  -2.5808  -15.4316
 PTY  HN11  H  HNH2   0   0.348    8.8553  -4.5179   -4.4040
 PTY  HN12  H  HNH2   0   0.340    8.1517  -3.0670   -4.3873

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
 PTY  C1   O4    single  1.427  0.020  1.427
 PTY  C1   C6    single  1.512  0.020  1.512
 PTY  C1   HC11  single  0.970  0.020  1.090
 PTY  C1   HC12  single  0.970  0.020  1.090
 PTY  C2   C3    single  1.512  0.020  1.512
 PTY  C2   N1    single  1.454  0.020  1.454
 PTY  C2   HC21  single  0.970  0.020  1.090
 PTY  C2   HC22  single  0.970  0.020  1.090
 PTY  C3   O11   single  1.420  0.020  1.420
 PTY  C3   HC31  single  0.970  0.020  1.090
 PTY  C3   HC32  single  0.970  0.020  1.090
 PTY  O4   C30   single  1.331  0.020  1.331
 PTY  C5   C6    single  1.516  0.020  1.516
 PTY  C5   O14   single  1.409  0.020  1.409
 PTY  C5   HC51  single  0.970  0.020  1.090
 PTY  C5   HC52  single  0.970  0.020  1.090
 PTY  C6   O7    single  1.432  0.020  1.432
 PTY  C6   HC6   single  0.970  0.020  1.090
 PTY  O7   C8    single  1.331  0.020  1.331
 PTY  C8   O10   double  1.205  0.020  1.205
 PTY  C8   C11   single  1.504  0.020  1.504
 PTY  C11  C12   single  1.520  0.020  1.520
 PTY  C11  H111  single  0.970  0.020  1.090
 PTY  C11  H112  single  0.970  0.020  1.090
 PTY  C12  C13   single  1.524  0.020  1.524
 PTY  C12  H121  single  0.970  0.020  1.090
 PTY  C12  H122  single  0.970  0.020  1.090
 PTY  C13  C14   single  1.523  0.020  1.523
 PTY  C13  H131  single  0.970  0.020  1.090
 PTY  C13  H132  single  0.970  0.020  1.090
 PTY  C14  C15   single  1.523  0.020  1.523
 PTY  C14  H141  single  0.970  0.020  1.090
 PTY  C14  H142  single  0.970  0.020  1.090
 PTY  C15  C16   single  1.524  0.020  1.524
 PTY  C15  H151  single  0.970  0.020  1.090
 PTY  C15  H152  single  0.970  0.020  1.090
 PTY  C16  C17   single  1.523  0.020  1.523
 PTY  C16  H161  single  0.970  0.020  1.090
 PTY  C16  H162  single  0.970  0.020  1.090
 PTY  C17  C18   single  1.524  0.020  1.524
 PTY  C17  H171  single  0.970  0.020  1.090
 PTY  C17  H172  single  0.970  0.020  1.090
 PTY  C18  C19   single  1.523  0.020  1.523
 PTY  C18  H181  single  0.970  0.020  1.090
 PTY  C18  H182  single  0.970  0.020  1.090
 PTY  C19  C20   single  1.524  0.020  1.524
 PTY  C19  H191  single  0.970  0.020  1.090
 PTY  C19  H192  single  0.970  0.020  1.090
 PTY  C20  C21   single  1.523  0.020  1.523
 PTY  C20  H201  single  0.970  0.020  1.090
 PTY  C20  H202  single  0.970  0.020  1.090
 PTY  C21  C22   single  1.524  0.020  1.524
 PTY  C21  H211  single  0.970  0.020  1.090
 PTY  C21  H212  single  0.970  0.020  1.090
 PTY  C22  C23   single  1.523  0.020  1.523
 PTY  C22  H221  single  0.970  0.020  1.090
 PTY  C22  H222  single  0.970  0.020  1.090
 PTY  C23  C24   single  1.524  0.020  1.524
 PTY  C23  H231  single  0.970  0.020  1.090
 PTY  C23  H232  single  0.970  0.020  1.090
 PTY  C24  C25   single  1.523  0.020  1.523
 PTY  C24  H241  single  0.970  0.020  1.090
 PTY  C24  H242  single  0.970  0.020  1.090
 PTY  C25  C26   single  1.524  0.020  1.524
 PTY  C25  H251  single  0.970  0.020  1.090
 PTY  C25  H252  single  0.970  0.020  1.090
 PTY  C26  C27   single  1.523  0.020  1.523
 PTY  C26  H261  single  0.970  0.020  1.090
 PTY  C26  H262  single  0.970  0.020  1.090
 PTY  C27  C28   single  1.524  0.020  1.524
 PTY  C27  H271  single  0.970  0.020  1.090
 PTY  C27  H272  single  0.970  0.020  1.090
 PTY  C28  C29   single  1.522  0.020  1.522
 PTY  C28  H281  single  0.970  0.020  1.090
 PTY  C28  H282  single  0.970  0.020  1.090
 PTY  C29  H291  single  0.970  0.020  1.090
 PTY  C29  H292  single  0.970  0.020  1.090
 PTY  C29  H293  single  0.970  0.020  1.090
 PTY  C30  C31   single  1.504  0.020  1.504
 PTY  C30  O30   double  1.205  0.020  1.205
 PTY  C31  C32   single  1.520  0.020  1.520
 PTY  C31  H311  single  0.970  0.020  1.090
 PTY  C31  H312  single  0.970  0.020  1.090
 PTY  C32  C33   single  1.524  0.020  1.524
 PTY  C32  H321  single  0.970  0.020  1.090
 PTY  C32  H322  single  0.970  0.020  1.090
 PTY  C33  C34   single  1.523  0.020  1.523
 PTY  C33  H331  single  0.970  0.020  1.090
 PTY  C33  H332  single  0.970  0.020  1.090
 PTY  C34  C35   single  1.523  0.020  1.523
 PTY  C34  H341  single  0.970  0.020  1.090
 PTY  C34  H342  single  0.970  0.020  1.090
 PTY  C35  C36   single  1.524  0.020  1.524
 PTY  C35  H351  single  0.970  0.020  1.090
 PTY  C35  H352  single  0.970  0.020  1.090
 PTY  C36  C37   single  1.523  0.020  1.523
 PTY  C36  H361  single  0.970  0.020  1.090
 PTY  C36  H362  single  0.970  0.020  1.090
 PTY  C37  C38   single  1.524  0.020  1.524
 PTY  C37  H371  single  0.970  0.020  1.090
 PTY  C37  H372  single  0.970  0.020  1.090
 PTY  C38  C39   single  1.523  0.020  1.523
 PTY  C38  H381  single  0.970  0.020  1.090
 PTY  C38  H382  single  0.970  0.020  1.090
 PTY  C39  C40   single  1.524  0.020  1.524
 PTY  C39  H391  single  0.970  0.020  1.090
 PTY  C39  H392  single  0.970  0.020  1.090
 PTY  C40  C41   single  1.523  0.020  1.523
 PTY  C40  H401  single  0.970  0.020  1.090
 PTY  C40  H402  single  0.970  0.020  1.090
 PTY  C41  C42   single  1.524  0.020  1.524
 PTY  C41  H411  single  0.970  0.020  1.090
 PTY  C41  H412  single  0.970  0.020  1.090
 PTY  C42  C43   single  1.524  0.020  1.524
 PTY  C42  H421  single  0.970  0.020  1.090
 PTY  C42  H422  single  0.970  0.020  1.090
 PTY  C43  C44   single  1.523  0.020  1.523
 PTY  C43  H431  single  0.970  0.020  1.090
 PTY  C43  H432  single  0.970  0.020  1.090
 PTY  C44  H441  single  0.970  0.020  1.090
 PTY  C44  H442  single  0.970  0.020  1.090
 PTY  C44  H443  single  0.970  0.020  1.090
 PTY  P1   O11   single  1.637  0.020  1.637
 PTY  P1   O12   deloc   1.498  0.020  1.498
 PTY  P1   O13   deloc   1.498  0.020  1.498
 PTY  P1   O14   single  1.646  0.020  1.646
 PTY  N1   HN11  single  0.890  0.020  1.040
 PTY  N1   HN12  single  0.890  0.020  1.040

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
 PTY  HC12  C1   HC11  108.25  3.000
 PTY  HC12  C1   C6    111.43  3.000
 PTY  HC11  C1   C6    108.94  3.000
 PTY  HC12  C1   O4    110.41  3.000
 PTY  HC11  C1   O4    110.44  3.000
 PTY  C6    C1   O4    107.38  3.000
 PTY  HC22  C2   HC21  106.34  3.000
 PTY  HC22  C2   N1    114.11  3.000
 PTY  HC21  C2   N1    108.69  3.000
 PTY  HC22  C2   C3    108.78  3.000
 PTY  HC21  C2   C3    107.30  3.000
 PTY  N1    C2   C3    111.30  3.000
 PTY  HC32  C3   HC31  107.75  3.000
 PTY  HC32  C3   O11   110.64  3.000
 PTY  HC31  C3   O11   110.96  3.000
 PTY  HC32  C3   C2    109.49  3.000
 PTY  HC31  C3   C2    109.30  3.000
 PTY  O11   C3   C2    108.68  3.000
 PTY  C30   O4   C1    117.54  3.000
 PTY  HC52  C5   HC51  107.00  3.000
 PTY  HC52  C5   O14   111.33  3.000
 PTY  HC51  C5   O14   111.78  3.000
 PTY  HC52  C5   C6    109.58  3.000
 PTY  HC51  C5   C6    107.75  3.000
 PTY  O14   C5   C6    109.31  3.000
 PTY  HC6   C6   O7    110.36  3.000
 PTY  HC6   C6   C5    107.59  3.000
 PTY  O7    C6   C5    111.23  3.000
 PTY  HC6   C6   C1    109.42  3.000
 PTY  O7    C6   C1    106.61  3.000
 PTY  C5    C6   C1    111.63  3.000
 PTY  C8    O7   C6    119.20  3.000
 PTY  C11   C8   O10   125.18  3.000
 PTY  C11   C8   O7    111.29  3.000
 PTY  O10   C8   O7    123.52  3.000
 PTY  H112  C11  H111  105.34  3.000
 PTY  H112  C11  C12   110.51  3.000
 PTY  H111  C11  C12   110.68  3.000
 PTY  H112  C11  C8    107.94  3.000
 PTY  H111  C11  C8    108.43  3.000
 PTY  C12   C11  C8    113.56  3.000
 PTY  H122  C12  H121  106.33  3.000
 PTY  H122  C12  C13   109.32  3.000
 PTY  H121  C12  C13   109.13  3.000
 PTY  H122  C12  C11   109.73  3.000
 PTY  H121  C12  C11   109.87  3.000
 PTY  C13   C12  C11   112.29  3.000
 PTY  H132  C13  H131  106.05  3.000
 PTY  H132  C13  C14   109.49  3.000
 PTY  H131  C13  C14   109.57  3.000
 PTY  H132  C13  C12   109.55  3.000
 PTY  H131  C13  C12   109.68  3.000
 PTY  C14   C13  C12   112.30  3.000
 PTY  H142  C14  H141  105.85  3.000
 PTY  H142  C14  C15   109.30  3.000
 PTY  H141  C14  C15   109.11  3.000
 PTY  H142  C14  C13   109.23  3.000
 PTY  H141  C14  C13   109.13  3.000
 PTY  C15   C14  C13   113.91  3.000
 PTY  H152  C15  H151  106.01  3.000
 PTY  H152  C15  C16   109.46  3.000
 PTY  H151  C15  C16   109.57  3.000
 PTY  H152  C15  C14   109.46  3.000
 PTY  H151  C15  C14   109.61  3.000
 PTY  C16   C15  C14   112.53  3.000
 PTY  H162  C16  H161  105.78  3.000
 PTY  H162  C16  C17   109.26  3.000
 PTY  H161  C16  C17   109.11  3.000
 PTY  H162  C16  C15   109.21  3.000
 PTY  H161  C16  C15   109.03  3.000
 PTY  C17   C16  C15   114.11  3.000
 PTY  H172  C17  H171  106.00  3.000
 PTY  H172  C17  C18   109.44  3.000
 PTY  H171  C17  C18   109.53  3.000
 PTY  H172  C17  C16   109.49  3.000
 PTY  H171  C17  C16   109.63  3.000
 PTY  C18   C17  C16   112.54  3.000
 PTY  H182  C18  H181  105.79  3.000
 PTY  H182  C18  C19   109.26  3.000
 PTY  H181  C18  C19   109.16  3.000
 PTY  H182  C18  C17   109.21  3.000
 PTY  H181  C18  C17   109.01  3.000
 PTY  C19   C18  C17   114.09  3.000
 PTY  H192  C19  H191  106.00  3.000
 PTY  H192  C19  C20   109.42  3.000
 PTY  H191  C19  C20   109.47  3.000
 PTY  H192  C19  C18   109.50  3.000
 PTY  H191  C19  C18   109.60  3.000
 PTY  C20   C19  C18   112.63  3.000
 PTY  H202  C20  H201  105.82  3.000
 PTY  H202  C20  C21   109.27  3.000
 PTY  H201  C20  C21   109.21  3.000
 PTY  H202  C20  C19   109.22  3.000
 PTY  H201  C20  C19   109.05  3.000
 PTY  C21   C20  C19   113.95  3.000
 PTY  H212  C21  H211  105.99  3.000
 PTY  H212  C21  C22   109.41  3.000
 PTY  H211  C21  C22   109.42  3.000
 PTY  H212  C21  C20   109.49  3.000
 PTY  H211  C21  C20   109.53  3.000
 PTY  C22   C21  C20   112.77  3.000
 PTY  H222  C22  H221  105.86  3.000
 PTY  H222  C22  C23   109.28  3.000
 PTY  H221  C22  C23   109.25  3.000
 PTY  H222  C22  C21   109.24  3.000
 PTY  H221  C22  C21   109.13  3.000
 PTY  C23   C22  C21   113.78  3.000
 PTY  H232  C23  H231  105.98  3.000
 PTY  H232  C23  C24   109.40  3.000
 PTY  H231  C23  C24   109.38  3.000
 PTY  H232  C23  C22   109.46  3.000
 PTY  H231  C23  C22   109.45  3.000
 PTY  C24   C23  C22   112.94  3.000
 PTY  H242  C24  H241  105.89  3.000
 PTY  H242  C24  C25   109.31  3.000
 PTY  H241  C24  C25   109.28  3.000
 PTY  H242  C24  C23   109.27  3.000
 PTY  H241  C24  C23   109.21  3.000
 PTY  C25   C24  C23   113.60  3.000
 PTY  H252  C25  H251  105.96  3.000
 PTY  H252  C25  C26   109.38  3.000
 PTY  H251  C25  C26   109.33  3.000
 PTY  H252  C25  C24   109.42  3.000
 PTY  H251  C25  C24   109.40  3.000
 PTY  C26   C25  C24   113.10  3.000
 PTY  H262  C26  H261  105.92  3.000
 PTY  H262  C26  C27   109.35  3.000
 PTY  H261  C26  C27   109.32  3.000
 PTY  H262  C26  C25   109.30  3.000
 PTY  H261  C26  C25   109.27  3.000
 PTY  C27   C26  C25   113.42  3.000
 PTY  H272  C27  H271  105.93  3.000
 PTY  H272  C27  C28   109.30  3.000
 PTY  H271  C27  C28   109.24  3.000
 PTY  H272  C27  C26   109.41  3.000
 PTY  H271  C27  C26   109.37  3.000
 PTY  C28   C27  C26   113.32  3.000
 PTY  H282  C28  H281  105.99  3.000
 PTY  H282  C28  C29   109.66  3.000
 PTY  H281  C28  C29   109.63  3.000
 PTY  H282  C28  C27   109.26  3.000
 PTY  H281  C28  C27   109.25  3.000
 PTY  C29   C28  C27   112.82  3.000
 PTY  H293  C29  H292  107.45  3.000
 PTY  H293  C29  H291  107.64  3.000
 PTY  H292  C29  H291  107.66  3.000
 PTY  H293  C29  C28   111.09  3.000
 PTY  H292  C29  C28   111.08  3.000
 PTY  H291  C29  C28   111.73  3.000
 PTY  O30   C30  C31   125.38  3.000
 PTY  O30   C30  O4    123.00  3.000
 PTY  C31   C30  O4    111.62  3.000
 PTY  H312  C31  H311  105.46  3.000
 PTY  H312  C31  C32   110.88  3.000
 PTY  H311  C31  C32   110.40  3.000
 PTY  H312  C31  C30   108.39  3.000
 PTY  H311  C31  C30   107.89  3.000
 PTY  C32   C31  C30   113.46  3.000
 PTY  H322  C32  H321  106.37  3.000
 PTY  H322  C32  C33   109.15  3.000
 PTY  H321  C32  C33   109.39  3.000
 PTY  H322  C32  C31   109.71  3.000
 PTY  H321  C32  C31   109.84  3.000
 PTY  C33   C32  C31   112.21  3.000
 PTY  H332  C33  H331  106.09  3.000
 PTY  H332  C33  C34   109.53  3.000
 PTY  H331  C33  C34   109.40  3.000
 PTY  H332  C33  C32   109.71  3.000
 PTY  H331  C33  C32   109.46  3.000
 PTY  C34   C33  C32   112.44  3.000
 PTY  H342  C34  H341  105.97  3.000
 PTY  H342  C34  C35   109.18  3.000
 PTY  H341  C34  C35   109.39  3.000
 PTY  H342  C34  C33   109.17  3.000
 PTY  H341  C34  C33   109.31  3.000
 PTY  C35   C34  C33   113.55  3.000
 PTY  H352  C35  H351  106.03  3.000
 PTY  H352  C35  C36   109.44  3.000
 PTY  H351  C35  C36   109.37  3.000
 PTY  H352  C35  C34   109.49  3.000
 PTY  H351  C35  C34   109.36  3.000
 PTY  C36   C35  C34   112.91  3.000
 PTY  H362  C36  H361  105.93  3.000
 PTY  H362  C36  C37   109.22  3.000
 PTY  H361  C36  C37   109.35  3.000
 PTY  H362  C36  C35   109.20  3.000
 PTY  H361  C36  C35   109.30  3.000
 PTY  C37   C36  C35   113.56  3.000
 PTY  H372  C37  H371  105.99  3.000
 PTY  H372  C37  C38   109.39  3.000
 PTY  H371  C37  C38   109.36  3.000
 PTY  H372  C37  C36   109.43  3.000
 PTY  H371  C37  C36   109.37  3.000
 PTY  C38   C37  C36   113.05  3.000
 PTY  H382  C38  H381  105.94  3.000
 PTY  H382  C38  C39   109.26  3.000
 PTY  H381  C38  C39   109.34  3.000
 PTY  H382  C38  C37   109.24  3.000
 PTY  H381  C38  C37   109.30  3.000
 PTY  C39   C38  C37   113.48  3.000
 PTY  H392  C39  H391  105.98  3.000
 PTY  H392  C39  C40   109.35  3.000
 PTY  H391  C39  C40   109.36  3.000
 PTY  H392  C39  C38   109.38  3.000
 PTY  H391  C39  C38   109.38  3.000
 PTY  C40   C39  C38   113.14  3.000
 PTY  H402  C40  H401  105.94  3.000
 PTY  H402  C40  C41   109.30  3.000
 PTY  H401  C40  C41   109.33  3.000
 PTY  H402  C40  C39   109.27  3.000
 PTY  H401  C40  C39   109.30  3.000
 PTY  C41   C40  C39   113.42  3.000
 PTY  H412  C41  H411  105.97  3.000
 PTY  H412  C41  C42   109.32  3.000
 PTY  H411  C41  C42   109.37  3.000
 PTY  H412  C41  C40   109.34  3.000
 PTY  H411  C41  C40   109.37  3.000
 PTY  C42   C41  C40   113.20  3.000
 PTY  H422  C42  H421  105.93  3.000
 PTY  H422  C42  C43   109.25  3.000
 PTY  H421  C42  C43   109.28  3.000
 PTY  H422  C42  C41   109.35  3.000
 PTY  H421  C42  C41   109.33  3.000
 PTY  C43   C42  C41   113.43  3.000
 PTY  H432  C43  H431  106.01  3.000
 PTY  H432  C43  C44   109.58  3.000
 PTY  H431  C43  C44   109.63  3.000
 PTY  H432  C43  C42   109.30  3.000
 PTY  H431  C43  C42   109.28  3.000
 PTY  C44   C43  C42   112.81  3.000
 PTY  H443  C44  H442  107.49  3.000
 PTY  H443  C44  H441  107.57  3.000
 PTY  H442  C44  H441  107.63  3.000
 PTY  H443  C44  C43   111.16  3.000
 PTY  H442  C44  C43   111.11  3.000
 PTY  H441  C44  C43   111.69  3.000
 PTY  O14   P1   O13   109.79  3.000
 PTY  O14   P1   O12   110.07  3.000
 PTY  O13   P1   O12   119.61  3.000
 PTY  O14   P1   O11    92.90  3.000
 PTY  O13   P1   O11   110.83  3.000
 PTY  O12   P1   O11   110.41  3.000
 PTY  P1    O11  C3    117.86  3.000
 PTY  P1    O14  C5    117.33  3.000
 PTY  HN12  N1   HN11  105.67  3.000
 PTY  HN12  N1   C2    109.36  3.000
 PTY  HN11  N1   C2    109.43  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
 PTY  Var_01  C31   C30  O4   C1    178.46  30.0  3
 PTY  Var_02  O12   P1   O11  C3    -59.77  30.0  1
 PTY  Var_03  C32   C31  C30  O4    177.23  30.0  3
 PTY  Var_04  O11   P1   O14  C5   -178.62  30.0  2
 PTY  Var_05  O10   C8   O7   C6     -1.15  30.0  3
 PTY  Var_06  C12   C11  C8   O7    175.52  30.0  3
 PTY  Var_07  C13   C12  C11  C8    179.62  30.0  3
 PTY  Var_08  C14   C13  C12  C11   179.83  30.0  3
 PTY  Var_09  C15   C14  C13  C12   178.93  30.0  3
 PTY  Var_10  C16   C15  C14  C13  -179.69  30.0  3
 PTY  Var_11  C17   C16  C15  C14   178.89  30.0  3
 PTY  Var_12  C18   C17  C16  C15  -179.37  30.0  3
 PTY  Var_13  C19   C18  C17  C16   179.20  30.0  3
 PTY  Var_14  C20   C19  C18  C17  -179.31  30.0  3
 PTY  Var_15  C21   C20  C19  C18   179.58  30.0  3
 PTY  Var_16  C22   C21  C20  C19  -179.47  30.0  3
 PTY  Var_17  C23   C22  C21  C20   179.83  30.0  3
 PTY  Var_18  C24   C23  C22  C21  -179.70  30.0  3
 PTY  Var_19  C25   C24  C23  C22   179.96  30.0  3
 PTY  Var_20  C26   C25  C24  C23  -179.90  30.0  3
 PTY  Var_21  C27   C26  C25  C24   179.99  30.0  3
 PTY  Var_22  C28   C27  C26  C25   179.88  30.0  3
 PTY  Var_23  C29   C28  C27  C26   179.99  30.0  3
 PTY  Var_24  C33   C32  C31  C30   177.63  30.0  3
 PTY  Var_25  C34   C33  C32  C31  -179.59  30.0  3
 PTY  Var_26  C35   C34  C33  C32   178.60  30.0  3
 PTY  Var_27  C36   C35  C34  C33  -179.62  30.0  3
 PTY  Var_28  C37   C36  C35  C34   179.13  30.0  3
 PTY  Var_29  C38   C37  C36  C35  -179.76  30.0  3
 PTY  Var_30  C39   C38  C37  C36   179.52  30.0  3
 PTY  Var_31  C40   C39  C38  C37  -179.92  30.0  3
 PTY  Var_32  C41   C40  C39  C38   179.86  30.0  3
 PTY  Var_33  C42   C41  C40  C39   179.96  30.0  3
 PTY  Var_34  C43   C42  C41  C40  -179.79  30.0  3
 PTY  Var_35  C44   C43  C42  C41  -179.97  30.0  3
 PTY  Var_36  N1    C2   C3   O11    65.33  30.0  1
 PTY  Var_37  HN11  N1   C2   C3    178.46  30.0  3
 PTY  Var_38  H291  C29  C28  C27   179.71  30.0  3
 PTY  Var_39  HC11  C1   O4   C30    60.77  30.0  2
 PTY  Var_40  H441  C44  C43  C42  -178.85  30.0  3
 PTY  Var_41  HC31  C3   O11  P1    -50.74  30.0  2
 PTY  Var_42  HC51  C5   O14  P1     56.12  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 PTY  chir_01  C6  C1  C5  O7  positiv

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
 PTY  plan-1  O7   0.020
 PTY  plan-1  C8   0.020
 PTY  plan-1  O10  0.020
 PTY  plan-1  C11  0.020
 PTY  plan-2  O4   0.020
 PTY  plan-2  C30  0.020
 PTY  plan-2  C31  0.020
 PTY  plan-2  O30  0.020

