# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 29 18:36:34 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  130  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 PERFECT
;

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  -0.171    4.5599   1.2072   -4.0404
 PTY  C2    C  CH2   0  -0.316    9.1184  -3.5008   -3.3052
 PTY  C3    C  CH2   0  -0.175    9.5200  -2.1468   -2.7756
 PTY  O4    O  O2    0  -0.463    3.1654   1.3782   -4.2797
 PTY  C5    C  CH2   0  -0.209    6.3438   1.8387   -2.3963
 PTY  C6    C  CH1   0  -0.067    4.8582   1.8158   -2.6875
 PTY  O7    O  O2    0  -0.467    4.1516   1.0408   -1.7179
 PTY  C8    C  C     0   0.616    3.7987   1.6138   -0.5656
 PTY  O10   O  O     0  -0.446    4.0744   2.7516   -0.2825
 PTY  C11   C  CH2   0  -0.586    3.0247   0.6634    0.3044
 PTY  C12   C  CH2   0  -0.418    2.6704   1.2422    1.6645
 PTY  C13   C  CH2   0  -0.416    1.8784   0.2647    2.5237
 PTY  C14   C  CH2   0  -0.412    1.5270   0.8518    3.8848
 PTY  C15   C  CH2   0  -0.413    0.7101  -0.0798    4.7704
 PTY  C16   C  CH2   0  -0.411    0.3695   0.5483    6.1165
 PTY  C17   C  CH2   0  -0.413   -0.4681  -0.3411    7.0256
 PTY  C18   C  CH2   0  -0.411   -0.8006   0.3299    8.3530
 PTY  C19   C  CH2   0  -0.413   -1.6504  -0.5236    9.2850
 PTY  C20   C  CH2   0  -0.411   -1.9753   0.1836   10.5953
 PTY  C21   C  CH2   0  -0.412   -2.8299  -0.6429   11.5473
 PTY  C22   C  CH2   0  -0.412   -3.1468   0.0905   12.8450
 PTY  C23   C  CH2   0  -0.412   -4.0024  -0.7171   13.8122
 PTY  C24   C  CH2   0  -0.412   -4.3119   0.0336   15.1017
 PTY  C25   C  CH2   0  -0.412   -5.1670  -0.7622   16.0792
 PTY  C26   C  CH2   0  -0.411   -5.4702  -0.0025   17.3650
 PTY  C27   C  CH2   0  -0.407   -6.3246  -0.7930   18.3473
 PTY  C28   C  CH2   0  -0.419   -6.6234  -0.0336   19.6346
 PTY  C29   C  CH3   0  -0.663   -7.4776  -0.8344   20.6074
 PTY  C30   C  C     0   0.610    2.6818   0.9271   -5.4357
 PTY  C31   C  CH2   0  -0.584    1.1980   1.1488   -5.5395
 PTY  O30   O  O     0  -0.449    3.3715   0.4044   -6.2740
 PTY  C32   C  CH2   0  -0.418    0.6081   0.6850   -6.8613
 PTY  C33   C  CH2   0  -0.416   -0.9038   0.8666   -6.9115
 PTY  C34   C  CH2   0  -0.412   -1.5030   0.3943   -8.2301
 PTY  C35   C  CH2   0  -0.412   -3.0187   0.5321   -8.2935
 PTY  C36   C  CH2   0  -0.411   -3.6037   0.0479   -9.6146
 PTY  C37   C  CH2   0  -0.412   -5.1213   0.1588   -9.6851
 PTY  C38   C  CH2   0  -0.411   -5.6948  -0.3330  -11.0085
 PTY  C39   C  CH2   0  -0.412   -7.2132  -0.2372  -11.0849
 PTY  C40   C  CH2   0  -0.411   -7.7788  -0.7327  -12.4103
 PTY  C41   C  CH2   0  -0.411   -9.2973  -0.6438  -12.4914
 PTY  C42   C  CH2   0  -0.406   -9.8577  -1.1397  -13.8187
 PTY  C43   C  CH2   0  -0.419  -11.3760  -1.0489  -13.9070
 PTY  C44   C  CH3   0  -0.662  -11.9210  -1.5486  -15.2379
 PTY  P1    P  P     0   1.476    8.4068   0.2314   -2.5799
 PTY  O11   O  O2    0  -0.583    8.3266  -1.3547   -2.6092
 PTY  O12   O  OH1   0  -0.744    9.0985   0.6594   -1.2050
 PTY  O13   O  O     0  -0.704    9.0824   0.9036   -3.7043
 PTY  O14   O  O2    0  -0.581    6.8397   0.4989   -2.4243
 PTY  N1    N  NH2   0  -0.799    8.5579  -3.3979   -4.6409
 PTY  HC11  H  HCH2  0   0.252    5.1464   1.7282   -4.8009
 PTY  HC12  H  HCH2  0   0.255    4.8243   0.1484   -4.0706
 PTY  HC21  H  HCH2  0   0.238   10.0305  -4.0997   -3.3505
 PTY  HC22  H  HCH2  0   0.212    8.4613  -3.9919   -2.5742
 PTY  HC31  H  HCH2  0   0.234   10.2030  -1.6594   -3.4752
 PTY  HC32  H  HCH2  0   0.244   10.0187  -2.2473   -1.8096
 PTY  HC51  H  HCH2  0   0.262    6.8354   2.4594   -3.1504
 PTY  HC52  H  HCH2  0   0.274    6.5346   2.2859   -1.4193
 PTY  HC6   H  HCH1  0   0.280    4.5164   2.8549   -2.6739
 PTY  H111  H  HCH2  0   0.274    3.6080  -0.2560    0.4145
 PTY  H112  H  HCH2  0   0.277    2.1194   0.3696   -0.2372
 PTY  H121  H  HCH2  0   0.225    2.0884   2.1588    1.5371
 PTY  H122  H  HCH2  0   0.225    3.5840   1.5291    2.1924
 PTY  H131  H  HCH2  0   0.213    2.4525  -0.6583    2.6585
 PTY  H132  H  HCH2  0   0.213    0.9596  -0.0231    2.0011
 PTY  H141  H  HCH2  0   0.208    0.9727   1.7858    3.7395
 PTY  H142  H  HCH2  0   0.209    2.4497   1.1298    4.4062
 PTY  H151  H  HCH2  0   0.207    1.2606  -1.0134    4.9297
 PTY  H152  H  HCH2  0   0.207   -0.2148  -0.3585    4.2532
 PTY  H161  H  HCH2  0   0.206   -0.1635   1.4905    5.9458
 PTY  H162  H  HCH2  0   0.207    1.2975   0.8201    6.6320
 PTY  H171  H  HCH2  0   0.206    0.0637  -1.2804    7.2134
 PTY  H172  H  HCH2  0   0.206   -1.3968  -0.6167    6.5136
 PTY  H181  H  HCH2  0   0.206   -1.3205   1.2742    8.1554
 PTY  H182  H  HCH2  0   0.206    0.1308   0.6029    8.8618
 PTY  H191  H  HCH2  0   0.206   -1.1304  -1.4643    9.4973
 PTY  H192  H  HCH2  0   0.206   -2.5823  -0.8008    8.7796
 PTY  H201  H  HCH2  0   0.206   -2.4886   1.1266   10.3760
 PTY  H202  H  HCH2  0   0.206   -1.0411   0.4611   11.0966
 PTY  H211  H  HCH2  0   0.206   -2.3165  -1.5833   11.7767
 PTY  H212  H  HCH2  0   0.206   -3.7650  -0.9230   11.0495
 PTY  H221  H  HCH2  0   0.206   -3.6567   1.0319   12.6110
 PTY  H222  H  HCH2  0   0.206   -2.2098   0.3719   13.3388
 PTY  H231  H  HCH2  0   0.206   -3.4927  -1.6569   14.0522
 PTY  H232  H  HCH2  0   0.206   -4.9405  -0.9994   13.3213
 PTY  H241  H  HCH2  0   0.206   -4.8197   0.9738   14.8591
 PTY  H242  H  HCH2  0   0.206   -3.3724   0.3170   15.5896
 PTY  H251  H  HCH2  0   0.206   -4.6599  -1.7021   16.3242
 PTY  H252  H  HCH2  0   0.206   -6.1078  -1.0450   15.5936
 PTY  H261  H  HCH2  0   0.206   -5.9765   0.9376   17.1191
 PTY  H262  H  HCH2  0   0.206   -4.5286   0.2806   17.8489
 PTY  H271  H  HCH2  0   0.205   -5.8198  -1.7344   18.5922
 PTY  H272  H  HCH2  0   0.206   -7.2679  -1.0741   17.8653
 PTY  H281  H  HCH2  0   0.210   -7.1279   0.9065   19.3903
 PTY  H282  H  HCH2  0   0.210   -5.6809   0.2460   20.1158
 PTY  H291  H  HCH3  0   0.226   -7.6743  -0.2781   21.5245
 PTY  H292  H  HCH3  0   0.216   -8.4409  -1.0926   20.1635
 PTY  H293  H  HCH3  0   0.216   -6.9850  -1.7679   20.8860
 PTY  H311  H  HCH2  0   0.275    0.7197   0.6283   -4.7032
 PTY  H312  H  HCH2  0   0.275    0.9977   2.2119   -5.3747
 PTY  H321  H  HCH2  0   0.225    1.0676   1.2360   -7.6865
 PTY  H322  H  HCH2  0   0.225    0.8483  -0.3692   -7.0227
 PTY  H331  H  HCH2  0   0.212   -1.3650   0.3161   -6.0842
 PTY  H332  H  HCH2  0   0.213   -1.1547   1.9210   -6.7521
 PTY  H341  H  HCH2  0   0.209   -1.0518   0.9566   -9.0551
 PTY  H342  H  HCH2  0   0.208   -1.2296  -0.6541   -8.3946
 PTY  H351  H  HCH2  0   0.207   -3.4693  -0.0306   -7.4683
 PTY  H352  H  HCH2  0   0.207   -3.2976   1.5797   -8.1333
 PTY  H361  H  HCH2  0   0.206   -3.1593   0.6180  -10.4381
 PTY  H362  H  HCH2  0   0.206   -3.3103  -0.9953   -9.7779
 PTY  H371  H  HCH2  0   0.206   -5.5660  -0.4117   -8.8620
 PTY  H372  H  HCH2  0   0.206   -5.4185   1.2014   -9.5250
 PTY  H381  H  HCH2  0   0.206   -5.2531   0.2415  -11.8305
 PTY  H382  H  HCH2  0   0.206   -5.3896  -1.3731  -11.1701
 PTY  H391  H  HCH2  0   0.206   -7.6553  -0.8123  -10.2636
 PTY  H392  H  HCH2  0   0.206   -7.5206   0.8025  -10.9250
 PTY  H401  H  HCH2  0   0.206   -7.3372  -0.1559  -13.2308
 PTY  H402  H  HCH2  0   0.206   -7.4677  -1.7712  -12.5708
 PTY  H411  H  HCH2  0   0.206   -9.7395  -1.2212  -11.6717
 PTY  H412  H  HCH2  0   0.205   -9.6092   0.3946  -12.3315
 PTY  H421  H  HCH2  0   0.205   -9.4125  -0.5641  -14.6382
 PTY  H422  H  HCH2  0   0.205   -9.5480  -2.1790  -13.9781
 PTY  H431  H  HCH2  0   0.210  -11.8206  -1.6237  -13.0886
 PTY  H432  H  HCH2  0   0.209  -11.6862  -0.0108  -13.7503
 PTY  H441  H  HCH3  0   0.225  -13.0066  -1.4572  -15.2887
 PTY  H442  H  HCH3  0   0.215  -11.5022  -0.9821  -16.0720
 PTY  H443  H  HCH3  0   0.216  -11.6711  -2.5993  -15.3967
 PTY  H12O  H  HOH1  0   0.497    8.7218   0.2659   -0.4064
 PTY  HN11  H  HNH2  0   0.353    8.3999  -4.3262   -5.0102
 PTY  HN12  H  HNH2  0   0.344    7.6445  -2.9648   -4.5938

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  1.425  0.020  1.425
 PTY  C1   C6    single  1.513  0.020  1.513
 PTY  C1   HC11  single  0.970  0.020  1.090
 PTY  C1   HC12  single  0.970  0.020  1.090
 PTY  C2   C3    single  1.508  0.020  1.508
 PTY  C2   N1    single  1.452  0.020  1.452
 PTY  C2   HC21  single  0.970  0.020  1.090
 PTY  C2   HC22  single  0.970  0.020  1.090
 PTY  C3   O11   single  1.442  0.020  1.442
 PTY  C3   HC31  single  0.970  0.020  1.090
 PTY  C3   HC32  single  0.970  0.020  1.090
 PTY  O4   C30   single  1.332  0.020  1.332
 PTY  C5   C6    single  1.514  0.020  1.514
 PTY  C5   O14   single  1.429  0.020  1.429
 PTY  C5   HC51  single  0.970  0.020  1.090
 PTY  C5   HC52  single  0.970  0.020  1.090
 PTY  C6   O7    single  1.428  0.020  1.428
 PTY  C6   HC6   single  0.970  0.020  1.090
 PTY  O7   C8    single  1.334  0.020  1.334
 PTY  C8   O10   double  1.204  0.020  1.204
 PTY  C8   C11   single  1.503  0.020  1.503
 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  1.588  0.020  1.588
 PTY  P1   O12   single  1.597  0.020  1.597
 PTY  P1   O13   double  1.474  0.020  1.474
 PTY  P1   O14   single  1.597  0.020  1.597
 PTY  O12  H12O  single  0.850  0.020  0.980
 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    111.53  3.000
 PTY  HC11  C1   C6    108.95  3.000
 PTY  HC12  C1   O4    110.41  3.000
 PTY  HC11  C1   O4    110.56  3.000
 PTY  C6    C1   O4    107.14  3.000
 PTY  HC22  C2   HC21  106.37  3.000
 PTY  HC22  C2   N1    114.38  3.000
 PTY  HC21  C2   N1    108.84  3.000
 PTY  HC22  C2   C3    109.08  3.000
 PTY  HC21  C2   C3    106.53  3.000
 PTY  N1    C2   C3    111.23  3.000
 PTY  HC32  C3   HC31  108.79  3.000
 PTY  HC32  C3   O11   109.06  3.000
 PTY  HC31  C3   O11   110.26  3.000
 PTY  HC32  C3   C2    110.46  3.000
 PTY  HC31  C3   C2    110.01  3.000
 PTY  O11   C3   C2    108.25  3.000
 PTY  C30   O4   C1    117.41  3.000
 PTY  HC52  C5   HC51  107.83  3.000
 PTY  HC52  C5   O14   109.94  3.000
 PTY  HC51  C5   O14   111.26  3.000
 PTY  HC52  C5   C6    110.49  3.000
 PTY  HC51  C5   C6    108.49  3.000
 PTY  O14   C5   C6    108.82  3.000
 PTY  HC6   C6   O7    110.63  3.000
 PTY  HC6   C6   C5    106.85  3.000
 PTY  O7    C6   C5    111.29  3.000
 PTY  HC6   C6   C1    109.36  3.000
 PTY  O7    C6   C1    106.92  3.000
 PTY  C5    C6   C1    111.81  3.000
 PTY  C8    O7   C6    118.95  3.000
 PTY  C11   C8   O10   125.39  3.000
 PTY  C11   C8   O7    111.37  3.000
 PTY  O10   C8   O7    123.24  3.000
 PTY  H112  C11  H111  105.37  3.000
 PTY  H112  C11  C12   110.61  3.000
 PTY  H111  C11  C12   110.74  3.000
 PTY  H112  C11  C8    108.00  3.000
 PTY  H111  C11  C8    108.36  3.000
 PTY  C12   C11  C8    113.40  3.000
 PTY  H122  C12  H121  106.32  3.000
 PTY  H122  C12  C13   109.29  3.000
 PTY  H121  C12  C13   109.08  3.000
 PTY  H122  C12  C11   109.70  3.000
 PTY  H121  C12  C11   109.83  3.000
 PTY  C13   C12  C11   112.43  3.000
 PTY  H132  C13  H131  106.08  3.000
 PTY  H132  C13  C14   109.51  3.000
 PTY  H131  C13  C14   109.62  3.000
 PTY  H132  C13  C12   109.60  3.000
 PTY  H131  C13  C12   109.73  3.000
 PTY  C14   C13  C12   112.12  3.000
 PTY  H142  C14  H141  105.83  3.000
 PTY  H142  C14  C15   109.28  3.000
 PTY  H141  C14  C15   109.10  3.000
 PTY  H142  C14  C13   109.19  3.000
 PTY  H141  C14  C13   109.07  3.000
 PTY  C15   C14  C13   114.05  3.000
 PTY  H152  C15  H151  106.02  3.000
 PTY  H152  C15  C16   109.46  3.000
 PTY  H151  C15  C16   109.58  3.000
 PTY  H152  C15  C14   109.50  3.000
 PTY  H151  C15  C14   109.65  3.000
 PTY  C16   C15  C14   112.42  3.000
 PTY  H162  C16  H161  105.78  3.000
 PTY  H162  C16  C17   109.25  3.000
 PTY  H161  C16  C17   109.12  3.000
 PTY  H162  C16  C15   109.18  3.000
 PTY  H161  C16  C15   109.00  3.000
 PTY  C17   C16  C15   114.17  3.000
 PTY  H172  C17  H171  106.01  3.000
 PTY  H172  C17  C18   109.44  3.000
 PTY  H171  C17  C18   109.51  3.000
 PTY  H172  C17  C16   109.52  3.000
 PTY  H171  C17  C16   109.64  3.000
 PTY  C18   C17  C16   112.51  3.000
 PTY  H182  C18  H181  105.80  3.000
 PTY  H182  C18  C19   109.25  3.000
 PTY  H181  C18  C19   109.18  3.000
 PTY  H182  C18  C17   109.19  3.000
 PTY  H181  C18  C17   109.02  3.000
 PTY  C19   C18  C17   114.08  3.000
 PTY  H192  C19  H191  106.01  3.000
 PTY  H192  C19  C20   109.43  3.000
 PTY  H191  C19  C20   109.45  3.000
 PTY  H192  C19  C18   109.52  3.000
 PTY  H191  C19  C18   109.57  3.000
 PTY  C20   C19  C18   112.65  3.000
 PTY  H202  C20  H201  105.84  3.000
 PTY  H202  C20  C21   109.26  3.000
 PTY  H201  C20  C21   109.22  3.000
 PTY  H202  C20  C19   109.21  3.000
 PTY  H201  C20  C19   109.09  3.000
 PTY  C21   C20  C19   113.91  3.000
 PTY  H212  C21  H211  106.00  3.000
 PTY  H212  C21  C22   109.41  3.000
 PTY  H211  C21  C22   109.41  3.000
 PTY  H212  C21  C20   109.49  3.000
 PTY  H211  C21  C20   109.49  3.000
 PTY  C22   C21  C20   112.82  3.000
 PTY  H222  C22  H221  105.87  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   109.17  3.000
 PTY  C23   C22  C21   113.73  3.000
 PTY  H232  C23  H231  105.98  3.000
 PTY  H232  C23  C24   109.40  3.000
 PTY  H231  C23  C24   109.37  3.000
 PTY  H232  C23  C22   109.45  3.000
 PTY  H231  C23  C22   109.43  3.000
 PTY  C24   C23  C22   112.97  3.000
 PTY  H242  C24  H241  105.90  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   109.24  3.000
 PTY  C25   C24  C23   113.56  3.000
 PTY  H252  C25  H251  105.96  3.000
 PTY  H252  C25  C26   109.37  3.000
 PTY  H251  C25  C26   109.33  3.000
 PTY  H252  C25  C24   109.41  3.000
 PTY  H251  C25  C24   109.38  3.000
 PTY  C26   C25  C24   113.13  3.000
 PTY  H262  C26  H261  105.93  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   109.29  3.000
 PTY  C27   C26  C25   113.40  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   109.36  3.000
 PTY  C28   C27  C26   113.34  3.000
 PTY  H282  C28  H281  106.00  3.000
 PTY  H282  C28  C29   109.67  3.000
 PTY  H281  C28  C29   109.62  3.000
 PTY  H282  C28  C27   109.26  3.000
 PTY  H281  C28  C27   109.26  3.000
 PTY  C29   C28  C27   112.81  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   125.51  3.000
 PTY  O30   C30  O4    122.89  3.000
 PTY  C31   C30  O4    111.61  3.000
 PTY  H312  C31  H311  105.47  3.000
 PTY  H312  C31  C32   110.87  3.000
 PTY  H311  C31  C32   110.46  3.000
 PTY  H312  C31  C30   108.27  3.000
 PTY  H311  C31  C30   107.95  3.000
 PTY  C32   C31  C30   113.45  3.000
 PTY  H322  C32  H321  106.39  3.000
 PTY  H322  C32  C33   109.15  3.000
 PTY  H321  C32  C33   109.40  3.000
 PTY  H322  C32  C31   109.71  3.000
 PTY  H321  C32  C31   109.84  3.000
 PTY  C33   C32  C31   112.18  3.000
 PTY  H332  C33  H331  106.10  3.000
 PTY  H332  C33  C34   109.53  3.000
 PTY  H331  C33  C34   109.41  3.000
 PTY  H332  C33  C32   109.71  3.000
 PTY  H331  C33  C32   109.45  3.000
 PTY  C34   C33  C32   112.45  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   113.54  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   109.50  3.000
 PTY  H351  C35  C34   109.35  3.000
 PTY  C36   C35  C34   112.92  3.000
 PTY  H362  C36  H361  105.94  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   113.55  3.000
 PTY  H372  C37  H371  106.00  3.000
 PTY  H372  C37  C38   109.38  3.000
 PTY  H371  C37  C38   109.36  3.000
 PTY  H372  C37  C36   109.43  3.000
 PTY  H371  C37  C36   109.36  3.000
 PTY  C38   C37  C36   113.06  3.000
 PTY  H382  C38  H381  105.94  3.000
 PTY  H382  C38  C39   109.26  3.000
 PTY  H381  C38  C39   109.35  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   109.34  3.000
 PTY  H391  C39  C40   109.36  3.000
 PTY  H392  C39  C38   109.38  3.000
 PTY  H391  C39  C38   109.37  3.000
 PTY  C40   C39  C38   113.15  3.000
 PTY  H402  C40  H401  105.95  3.000
 PTY  H402  C40  C41   109.30  3.000
 PTY  H401  C40  C41   109.34  3.000
 PTY  H402  C40  C39   109.28  3.000
 PTY  H401  C40  C39   109.30  3.000
 PTY  C41   C40  C39   113.41  3.000
 PTY  H412  C41  H411  105.98  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   113.42  3.000
 PTY  H432  C43  H431  106.01  3.000
 PTY  H432  C43  C44   109.57  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   112.82  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   111.17  3.000
 PTY  H442  C44  C43   111.11  3.000
 PTY  H441  C44  C43   111.68  3.000
 PTY  O14   P1   O13   116.59  3.000
 PTY  O14   P1   O12   107.22  3.000
 PTY  O13   P1   O12   109.63  3.000
 PTY  O14   P1   O11    96.86  3.000
 PTY  O13   P1   O11   117.67  3.000
 PTY  O12   P1   O11   107.78  3.000
 PTY  P1    O11  C3    120.59  3.000
 PTY  H12O  O12  P1    115.68  3.000
 PTY  P1    O14  C5    119.96  3.000
 PTY  HN12  N1   HN11  105.59  3.000
 PTY  HN12  N1   C2    109.62  3.000
 PTY  HN11  N1   C2    109.34  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    178.83  30.0  3
 PTY  Var_02  O12   P1   O11  C3    -70.97  30.0  1
 PTY  Var_03  C32   C31  C30  O4    178.33  30.0  3
 PTY  Var_04  O11   P1   O14  C5   -177.67  30.0  1
 PTY  Var_05  O10   C8   O7   C6     -1.86  30.0  3
 PTY  Var_06  C12   C11  C8   O7    176.56  30.0  3
 PTY  Var_07  C13   C12  C11  C8    179.60  30.0  3
 PTY  Var_08  C14   C13  C12  C11  -180.00  30.0  3
 PTY  Var_09  C15   C14  C13  C12   178.85  30.0  3
 PTY  Var_10  C16   C15  C14  C13  -179.51  30.0  3
 PTY  Var_11  C17   C16  C15  C14   179.01  30.0  3
 PTY  Var_12  C18   C17  C16  C15  -179.30  30.0  3
 PTY  Var_13  C19   C18  C17  C16   179.40  30.0  3
 PTY  Var_14  C20   C19  C18  C17  -179.41  30.0  3
 PTY  Var_15  C21   C20  C19  C18   179.75  30.0  3
 PTY  Var_16  C22   C21  C20  C19  -179.65  30.0  3
 PTY  Var_17  C23   C22  C21  C20   179.94  30.0  3
 PTY  Var_18  C24   C23  C22  C21  -179.85  30.0  3
 PTY  Var_19  C25   C24  C23  C22  -179.99  30.0  3
 PTY  Var_20  C26   C25  C24  C23   179.99  30.0  3
 PTY  Var_21  C27   C26  C25  C24  -179.97  30.0  3
 PTY  Var_22  C28   C27  C26  C25   179.82  30.0  3
 PTY  Var_23  C29   C28  C27  C26  -179.99  30.0  3
 PTY  Var_24  C33   C32  C31  C30   177.48  30.0  3
 PTY  Var_25  C34   C33  C32  C31  -179.58  30.0  3
 PTY  Var_26  C35   C34  C33  C32   178.55  30.0  3
 PTY  Var_27  C36   C35  C34  C33  -179.65  30.0  3
 PTY  Var_28  C37   C36  C35  C34   179.09  30.0  3
 PTY  Var_29  C38   C37  C36  C35  -179.79  30.0  3
 PTY  Var_30  C39   C38  C37  C36   179.51  30.0  3
 PTY  Var_31  C40   C39  C38  C37  -179.92  30.0  3
 PTY  Var_32  C41   C40  C39  C38   179.81  30.0  3
 PTY  Var_33  C42   C41  C40  C39   179.97  30.0  3
 PTY  Var_34  C43   C42  C41  C40  -179.81  30.0  3
 PTY  Var_35  C44   C43  C42  C41  -179.96  30.0  3
 PTY  Var_36  N1    C2   C3   O11    65.60  30.0  1
 PTY  Var_37  HN11  N1   C2   C3    173.41  30.0  3
 PTY  Var_38  H291  C29  C28  C27   179.57  30.0  3
 PTY  Var_39  HC11  C1   O4   C30    60.49  30.0  2
 PTY  Var_40  H441  C44  C43  C42  -178.88  30.0  3
 PTY  Var_41  HC31  C3   O11  P1    -37.42  30.0  1
 PTY  Var_42  HC51  C5   O14  P1     42.60  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
 PTY  chir_02  P1  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
 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

