# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 21:51:54 2020
#   Inital geometry file: a 241 line input string
#   Ligand name: (2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCCCCCC
#
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
 YZY  YZY  '(2S)-2-(hexadecanoyloxy)-3-hydroxypropyl (9Z)-octadec-9-enoate'  ligand  112  42  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YZY
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
 YZY  O1    O  OH1   0  -0.659   -0.1307  -3.9770  -3.1060
 YZY  C1    C  CH2   0  -0.173   -0.8509  -5.1656  -2.9108
 YZY  C2    C  CH1   0  -0.054   -1.2028  -5.3562  -1.4465
 YZY  O2    O  O2    0  -0.467   -1.9331  -4.2327  -0.9408
 YZY  C3    C  C     0   0.613   -3.2516  -4.1921  -1.1281
 YZY  O3    O  O     0  -0.449   -3.8716  -5.0663  -1.6788
 YZY  C4    C  CH2   0  -0.586   -3.8496  -2.9276  -0.5743
 YZY  C5    C  CH2   0  -0.417   -5.3614  -2.8655  -0.7186
 YZY  C6    C  CH2   0  -0.416   -5.9443  -1.5549  -0.2050
 YZY  C7    C  CH2   0  -0.412   -7.4584  -1.5004  -0.3625
 YZY  C8    C  CH2   0  -0.412   -8.0820  -0.1917   0.1060
 YZY  C9    C  CH2   0  -0.411   -9.5935  -0.1652  -0.0864
 YZY  C10   C  CH2   0  -0.412  -10.2495   1.1425   0.3383
 YZY  C11   C  CH2   0  -0.411  -11.7559   1.1440   0.1075
 YZY  C12   C  CH2   0  -0.412  -12.4382   2.4501   0.4932
 YZY  C13   C  CH2   0  -0.411  -13.9404   2.4296   0.2372
 YZY  C14   C  CH2   0  -0.412  -14.6401   3.7346   0.5938
 YZY  C15   C  CH2   0  -0.411  -16.1389   3.7011   0.3212
 YZY  C16   C  CH2   0  -0.406  -16.8489   5.0027   0.6695
 YZY  C17   C  CH2   0  -0.418  -18.3462   4.9651   0.3883
 YZY  C18   C  CH3   0  -0.662  -19.0477   6.2701   0.7376
 YZY  C19   C  CH2   0  -0.191   -0.0382  -5.6035  -0.5158
 YZY  O4    O  O2    0  -0.448    0.8067  -4.4575  -0.4600
 YZY  C20   C  C     0   0.610    1.9381  -4.5694   0.2271
 YZY  O5    O  O     0  -0.456    2.2712  -5.5846   0.7867
 YZY  C21   C  CH2   0  -0.584    2.7231  -3.2857   0.2225
 YZY  C22   C  CH2   0  -0.417    4.1182  -3.4340   0.8090
 YZY  C23   C  CH2   0  -0.416    4.8832  -2.1171   0.8399
 YZY  C24   C  CH2   0  -0.412    6.2873  -2.2827   1.4076
 YZY  C25   C  CH2   0  -0.413    7.0650  -0.9777   1.5178
 YZY  C26   C  CH2   0  -0.413    8.4679  -1.1787   2.0764
 YZY  C27   C  CH2   0  -0.486    9.2492   0.1262   2.2393
 YZY  C28   C  C1    0  -0.214   10.5900  -0.1041   2.8628
 YZY  C29   C  C1    0  -0.214   11.7917   0.1533   2.3482
 YZY  C30   C  CH2   0  -0.485   12.1181   0.7835   1.0304
 YZY  C31   C  CH2   0  -0.414   12.9294   2.0693   1.1994
 YZY  C32   C  CH2   0  -0.413   13.3659   2.6812  -0.1253
 YZY  C33   C  CH2   0  -0.411   14.2112   3.9370   0.0505
 YZY  C34   C  CH2   0  -0.411   14.6620   4.5528  -1.2679
 YZY  C35   C  CH2   0  -0.405   15.5342   5.7892  -1.0854
 YZY  C36   C  CH2   0  -0.419   15.9853   6.4105  -2.4014
 YZY  C37   C  CH3   0  -0.661   16.8744   7.6312  -2.2067
 YZY  H1O   H  HOH1  0   0.457   -0.1083  -3.8011  -4.0506
 YZY  H11   H  HCH2  0   0.222   -1.7800  -5.1740  -3.4918
 YZY  H12   H  HCH2  0   0.207   -0.2852  -6.0545  -3.2228
 YZY  H21   H  HCH1  0   0.271   -1.8149  -6.2616  -1.3885
 YZY  H41   H  HCH2  0   0.273   -3.5543  -2.8337   0.4755
 YZY  H42   H  HCH2  0   0.273   -3.3798  -2.0807  -1.0856
 YZY  H51   H  HCH2  0   0.224   -5.6356  -2.9919  -1.7695
 YZY  H52   H  HCH2  0   0.224   -5.8188  -3.6996  -0.1796
 YZY  H61   H  HCH2  0   0.212   -5.6796  -1.4192   0.8493
 YZY  H62   H  HCH2  0   0.212   -5.4902  -0.7157  -0.7433
 YZY  H71   H  HCH2  0   0.208   -7.7151  -1.6619  -1.4156
 YZY  H72   H  HCH2  0   0.209   -7.9094  -2.3335   0.1879
 YZY  H81   H  HCH2  0   0.207   -7.8431  -0.0268   1.1624
 YZY  H82   H  HCH2  0   0.207   -7.6303   0.6431  -0.4413
 YZY  H91   H  HCH2  0   0.206   -9.8222  -0.3546  -1.1414
 YZY  H92   H  HCH2  0   0.207  -10.0439  -0.9939   0.4714
 YZY  H101  H  HCH2  0   0.206  -10.0410   1.3330   1.3969
 YZY  H102  H  HCH2  0   0.206   -9.7959   1.9731  -0.2142
 YZY  H111  H  HCH2  0   0.205  -11.9554   0.9321  -0.9491
 YZY  H112  H  HCH2  0   0.206  -12.2089   0.3191   0.6690
 YZY  H121  H  HCH2  0   0.206  -12.2518   2.6643   1.5513
 YZY  H122  H  HCH2  0   0.206  -11.9854   3.2761  -0.0668
 YZY  H131  H  HCH2  0   0.205  -14.1208   2.1993  -0.8189
 YZY  H132  H  HCH2  0   0.206  -14.3933   1.6087   0.8046
 YZY  H141  H  HCH2  0   0.206  -14.4685   3.9654   1.6511
 YZY  H142  H  HCH2  0   0.206  -14.1864   4.5564   0.0284
 YZY  H151  H  HCH2  0   0.206  -16.3071   3.4675  -0.7362
 YZY  H152  H  HCH2  0   0.206  -16.5917   2.8784   0.8860
 YZY  H161  H  HCH2  0   0.205  -16.6861   5.2358   1.7279
 YZY  H162  H  HCH2  0   0.205  -16.3950   5.8265   0.1071
 YZY  H171  H  HCH2  0   0.209  -18.5080   4.7316  -0.6685
 YZY  H172  H  HCH2  0   0.210  -18.7981   4.1424   0.9514
 YZY  H181  H  HCH3  0   0.215  -18.9378   6.5051   1.7981
 YZY  H182  H  HCH3  0   0.215  -18.6295   7.1051   0.1720
 YZY  H183  H  HCH3  0   0.225  -20.1153   6.2246   0.5190
 YZY  H191  H  HCH2  0   0.256   -0.4119  -5.8415   0.4835
 YZY  H192  H  HCH2  0   0.246    0.5096  -6.4751  -0.8813
 YZY  H211  H  HCH2  0   0.269    2.7687  -2.9056  -0.8020
 YZY  H212  H  HCH2  0   0.276    2.1486  -2.5423   0.7862
 YZY  H221  H  HCH2  0   0.224    4.0502  -3.8318   1.8247
 YZY  H222  H  HCH2  0   0.224    4.6840  -4.1678   0.2279
 YZY  H231  H  HCH2  0   0.212    4.9446  -1.6990  -0.1706
 YZY  H232  H  HCH2  0   0.212    4.3300  -1.3861   1.4395
 YZY  H241  H  HCH2  0   0.208    6.2216  -2.7450   2.3989
 YZY  H242  H  HCH2  0   0.210    6.8470  -2.9878   0.7831
 YZY  H251  H  HCH2  0   0.209    7.1287  -0.5027   0.5326
 YZY  H252  H  HCH2  0   0.209    6.5151  -0.2787   2.1576
 YZY  H261  H  HCH2  0   0.212    8.4012  -1.6814   3.0475
 YZY  H262  H  HCH2  0   0.216    9.0281  -1.8550   1.4230
 YZY  H271  H  HCH2  0   0.227    9.3383   0.6227   1.2704
 YZY  H272  H  HCH2  0   0.226    8.6694   0.8020   2.8785
 YZY  H281  H  H     0   0.226   10.5585  -0.5595   3.8501
 YZY  H291  H  H     0   0.226   12.6574  -0.1031   2.9549
 YZY  H301  H  HCH2  0   0.226   12.7085   0.0775   0.4348
 YZY  H302  H  HCH2  0   0.227   11.2149   0.9915   0.4525
 YZY  H311  H  HCH2  0   0.216   12.3388   2.7972   1.7645
 YZY  H312  H  HCH2  0   0.212   13.8143   1.8561   1.8092
 YZY  H321  H  HCH2  0   0.208   13.9344   1.9394  -0.6971
 YZY  H322  H  HCH2  0   0.208   12.4823   2.9176  -0.7287
 YZY  H331  H  HCH2  0   0.207   13.6447   4.6792   0.6236
 YZY  H332  H  HCH2  0   0.206   15.0910   3.6941   0.6571
 YZY  H341  H  HCH2  0   0.206   15.2128   3.8045  -1.8487
 YZY  H342  H  HCH2  0   0.206   13.7831   4.8146  -1.8679
 YZY  H351  H  HCH2  0   0.206   14.9872   6.5369  -0.5003
 YZY  H352  H  HCH2  0   0.205   16.4146   5.5240  -0.4889
 YZY  H361  H  HCH2  0   0.210   16.5193   5.6595  -2.9917
 YZY  H362  H  HCH2  0   0.210   15.1059   6.6892  -2.9909
 YZY  H371  H  HCH3  0   0.215   16.3588   8.4084  -1.6394
 YZY  H372  H  HCH3  0   0.215   17.7824   7.3735  -1.6584
 YZY  H373  H  HCH3  0   0.225   17.1765   8.0646  -3.1609

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
 YZY  O1   C1    single  1.403  0.020  1.403
 YZY  C2   C1    single  1.518  0.020  1.518
 YZY  C1   H11   single  0.970  0.020  1.090
 YZY  C1   H12   single  0.970  0.020  1.090
 YZY  O2   C2    single  1.432  0.020  1.432
 YZY  C2   C19   single  1.511  0.020  1.511
 YZY  C2   H21   single  0.970  0.020  1.090
 YZY  C3   O2    single  1.332  0.020  1.332
 YZY  C4   C3    single  1.504  0.020  1.504
 YZY  C3   O3    double  1.205  0.020  1.205
 YZY  C5   C4    single  1.520  0.020  1.520
 YZY  C4   H41   single  0.970  0.020  1.090
 YZY  C4   H42   single  0.970  0.020  1.090
 YZY  C6   C5    single  1.524  0.020  1.524
 YZY  C5   H51   single  0.970  0.020  1.090
 YZY  C5   H52   single  0.970  0.020  1.090
 YZY  C7   C6    single  1.523  0.020  1.523
 YZY  C6   H61   single  0.970  0.020  1.090
 YZY  C6   H62   single  0.970  0.020  1.090
 YZY  C8   C7    single  1.523  0.020  1.523
 YZY  C7   H71   single  0.970  0.020  1.090
 YZY  C7   H72   single  0.970  0.020  1.090
 YZY  C9   C8    single  1.524  0.020  1.524
 YZY  C8   H81   single  0.970  0.020  1.090
 YZY  C8   H82   single  0.970  0.020  1.090
 YZY  C10  C9    single  1.523  0.020  1.523
 YZY  C9   H91   single  0.970  0.020  1.090
 YZY  C9   H92   single  0.970  0.020  1.090
 YZY  C11  C10   single  1.524  0.020  1.524
 YZY  C10  H101  single  0.970  0.020  1.090
 YZY  C10  H102  single  0.970  0.020  1.090
 YZY  C12  C11   single  1.523  0.020  1.523
 YZY  C11  H111  single  0.970  0.020  1.090
 YZY  C11  H112  single  0.970  0.020  1.090
 YZY  C13  C12   single  1.524  0.020  1.524
 YZY  C12  H121  single  0.970  0.020  1.090
 YZY  C12  H122  single  0.970  0.020  1.090
 YZY  C14  C13   single  1.523  0.020  1.523
 YZY  C13  H131  single  0.970  0.020  1.090
 YZY  C13  H132  single  0.970  0.020  1.090
 YZY  C15  C14   single  1.524  0.020  1.524
 YZY  C14  H141  single  0.970  0.020  1.090
 YZY  C14  H142  single  0.970  0.020  1.090
 YZY  C15  C16   single  1.523  0.020  1.523
 YZY  C15  H151  single  0.970  0.020  1.090
 YZY  C15  H152  single  0.970  0.020  1.090
 YZY  C17  C16   single  1.524  0.020  1.524
 YZY  C16  H161  single  0.970  0.020  1.090
 YZY  C16  H162  single  0.970  0.020  1.090
 YZY  C18  C17   single  1.522  0.020  1.522
 YZY  C17  H171  single  0.970  0.020  1.090
 YZY  C17  H172  single  0.970  0.020  1.090
 YZY  C18  H181  single  0.970  0.020  1.090
 YZY  C18  H182  single  0.970  0.020  1.090
 YZY  C18  H183  single  0.970  0.020  1.090
 YZY  O4   C19   single  1.425  0.020  1.425
 YZY  C19  H191  single  0.970  0.020  1.090
 YZY  C19  H192  single  0.970  0.020  1.090
 YZY  O4   C20   single  1.328  0.020  1.328
 YZY  C21  C20   single  1.505  0.020  1.505
 YZY  C20  O5    double  1.206  0.020  1.206
 YZY  C22  C21   single  1.521  0.020  1.521
 YZY  C21  H211  single  0.970  0.020  1.090
 YZY  C21  H212  single  0.970  0.020  1.090
 YZY  C23  C22   single  1.523  0.020  1.523
 YZY  C22  H221  single  0.970  0.020  1.090
 YZY  C22  H222  single  0.970  0.020  1.090
 YZY  C24  C23   single  1.524  0.020  1.524
 YZY  C23  H231  single  0.970  0.020  1.090
 YZY  C23  H232  single  0.970  0.020  1.090
 YZY  C25  C24   single  1.523  0.020  1.523
 YZY  C24  H241  single  0.970  0.020  1.090
 YZY  C24  H242  single  0.970  0.020  1.090
 YZY  C26  C25   single  1.523  0.020  1.523
 YZY  C25  H251  single  0.970  0.020  1.090
 YZY  C25  H252  single  0.970  0.020  1.090
 YZY  C27  C26   single  1.530  0.020  1.530
 YZY  C26  H261  single  0.970  0.020  1.090
 YZY  C26  H262  single  0.970  0.020  1.090
 YZY  C28  C27   single  1.497  0.020  1.497
 YZY  C27  H271  single  0.970  0.020  1.090
 YZY  C27  H272  single  0.970  0.020  1.090
 YZY  C29  C28   double  1.332  0.020  1.332
 YZY  C28  H281  single  0.930  0.020  1.080
 YZY  C29  C30   single  1.497  0.020  1.497
 YZY  C29  H291  single  0.930  0.020  1.080
 YZY  C31  C30   single  1.530  0.020  1.530
 YZY  C30  H301  single  0.970  0.020  1.090
 YZY  C30  H302  single  0.970  0.020  1.090
 YZY  C31  C32   single  1.523  0.020  1.523
 YZY  C31  H311  single  0.970  0.020  1.090
 YZY  C31  H312  single  0.970  0.020  1.090
 YZY  C32  C33   single  1.524  0.020  1.524
 YZY  C32  H321  single  0.970  0.020  1.090
 YZY  C32  H322  single  0.970  0.020  1.090
 YZY  C33  C34   single  1.523  0.020  1.523
 YZY  C33  H331  single  0.970  0.020  1.090
 YZY  C33  H332  single  0.970  0.020  1.090
 YZY  C34  C35   single  1.524  0.020  1.524
 YZY  C34  H341  single  0.970  0.020  1.090
 YZY  C34  H342  single  0.970  0.020  1.090
 YZY  C35  C36   single  1.524  0.020  1.524
 YZY  C35  H351  single  0.970  0.020  1.090
 YZY  C35  H352  single  0.970  0.020  1.090
 YZY  C36  C37   single  1.523  0.020  1.523
 YZY  C36  H361  single  0.970  0.020  1.090
 YZY  C36  H362  single  0.970  0.020  1.090
 YZY  C37  H371  single  0.970  0.020  1.090
 YZY  C37  H372  single  0.970  0.020  1.090
 YZY  C37  H373  single  0.970  0.020  1.090
 YZY  H1O  O1    single  0.850  0.020  0.980

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
 YZY  H1O   O1   C1    107.68  3.000
 YZY  H12   C1   H11   106.24  3.000
 YZY  H12   C1   C2    106.96  3.000
 YZY  H11   C1   C2    108.29  3.000
 YZY  H12   C1   O1    112.43  3.000
 YZY  H11   C1   O1    111.58  3.000
 YZY  C2    C1   O1    111.07  3.000
 YZY  H21   C2   C19   105.25  3.000
 YZY  H21   C2   O2    110.18  3.000
 YZY  C19   C2   O2    107.69  3.000
 YZY  H21   C2   C1    106.54  3.000
 YZY  C19   C2   C1    115.85  3.000
 YZY  O2    C2   C1    111.12  3.000
 YZY  C3    O2   C2    118.62  3.000
 YZY  C4    C3   O3    124.99  3.000
 YZY  O3    C3   O2    123.46  3.000
 YZY  C4    C3   O2    111.55  3.000
 YZY  H42   C4   H41   105.40  3.000
 YZY  H42   C4   C5    110.54  3.000
 YZY  H41   C4   C5    110.85  3.000
 YZY  H42   C4   C3    107.92  3.000
 YZY  H41   C4   C3    108.54  3.000
 YZY  C5    C4   C3    113.25  3.000
 YZY  H52   C5   H51   106.30  3.000
 YZY  H52   C5   C6    109.27  3.000
 YZY  H51   C5   C6    109.11  3.000
 YZY  H52   C5   C4    109.77  3.000
 YZY  H51   C5   C4    109.63  3.000
 YZY  C6    C5   C4    112.56  3.000
 YZY  H62   C6   H61   106.13  3.000
 YZY  H62   C6   C7    109.50  3.000
 YZY  H61   C6   C7    109.59  3.000
 YZY  H62   C6   C5    109.56  3.000
 YZY  H61   C6   C5    109.79  3.000
 YZY  C7    C6   C5    112.10  3.000
 YZY  H72   C7   H71   105.91  3.000
 YZY  H72   C7   C8    109.28  3.000
 YZY  H71   C7   C8    109.04  3.000
 YZY  H72   C7   C6    109.27  3.000
 YZY  H71   C7   C6    109.08  3.000
 YZY  C8    C7   C6    113.95  3.000
 YZY  H82   C8   H81   106.08  3.000
 YZY  H82   C8   C9    109.42  3.000
 YZY  H81   C8   C9    109.60  3.000
 YZY  H82   C8   C7    109.40  3.000
 YZY  H81   C8   C7    109.67  3.000
 YZY  C9    C8   C7    112.47  3.000
 YZY  H92   C9   H91   105.87  3.000
 YZY  H92   C9   C10   109.28  3.000
 YZY  H91   C9   C10   109.08  3.000
 YZY  H92   C9   C8    109.29  3.000
 YZY  H91   C9   C8    109.00  3.000
 YZY  C10   C9   C8    114.01  3.000
 YZY  H102  C10  H101  106.06  3.000
 YZY  H102  C10  C11   109.39  3.000
 YZY  H101  C10  C11   109.52  3.000
 YZY  H102  C10  C9    109.38  3.000
 YZY  H101  C10  C9    109.68  3.000
 YZY  C11   C10  C9    112.60  3.000
 YZY  H112  C11  H111  105.86  3.000
 YZY  H112  C11  C12   109.31  3.000
 YZY  H111  C11  C12   109.17  3.000
 YZY  H112  C11  C10   109.28  3.000
 YZY  H111  C11  C10   109.01  3.000
 YZY  C12   C11  C10   113.91  3.000
 YZY  H122  C12  H121  106.01  3.000
 YZY  H122  C12  C13   109.37  3.000
 YZY  H121  C12  C13   109.42  3.000
 YZY  H122  C12  C11   109.38  3.000
 YZY  H121  C12  C11   109.63  3.000
 YZY  C13   C12  C11   112.80  3.000
 YZY  H132  C13  H131  105.88  3.000
 YZY  H132  C13  C14   109.32  3.000
 YZY  H131  C13  C14   109.27  3.000
 YZY  H132  C13  C12   109.30  3.000
 YZY  H131  C13  C12   109.08  3.000
 YZY  C14   C13  C12   113.70  3.000
 YZY  H142  C14  H141  105.97  3.000
 YZY  H142  C14  C15   109.36  3.000
 YZY  H141  C14  C15   109.35  3.000
 YZY  H142  C14  C13   109.37  3.000
 YZY  H141  C14  C13   109.54  3.000
 YZY  C15   C14  C13   113.02  3.000
 YZY  H152  C15  H151  105.90  3.000
 YZY  H152  C15  C16   109.34  3.000
 YZY  H151  C15  C16   109.35  3.000
 YZY  H152  C15  C14   109.31  3.000
 YZY  H151  C15  C14   109.16  3.000
 YZY  C16   C15  C14   113.50  3.000
 YZY  H162  C16  H161  105.91  3.000
 YZY  H162  C16  C17   109.32  3.000
 YZY  H161  C16  C17   109.23  3.000
 YZY  H162  C16  C15   109.39  3.000
 YZY  H161  C16  C15   109.48  3.000
 YZY  C17   C16  C15   113.25  3.000
 YZY  H172  C17  H171  105.98  3.000
 YZY  H172  C17  C18   109.64  3.000
 YZY  H171  C17  C18   109.66  3.000
 YZY  H172  C17  C16   109.22  3.000
 YZY  H171  C17  C16   109.19  3.000
 YZY  C18   C17  C16   112.91  3.000
 YZY  H183  C18  H182  107.64  3.000
 YZY  H183  C18  H181  107.59  3.000
 YZY  H182  C18  H181  107.46  3.000
 YZY  H183  C18  C17   111.68  3.000
 YZY  H182  C18  C17   111.12  3.000
 YZY  H181  C18  C17   111.16  3.000
 YZY  H192  C19  H191  107.67  3.000
 YZY  H192  C19  O4    110.95  3.000
 YZY  H191  C19  O4    110.00  3.000
 YZY  H192  C19  C2    108.12  3.000
 YZY  H191  C19  C2    109.58  3.000
 YZY  O4    C19  C2    110.45  3.000
 YZY  C20   O4   C19   117.22  3.000
 YZY  C21   C20  O5    125.13  3.000
 YZY  O5    C20  O4    123.10  3.000
 YZY  C21   C20  O4    111.77  3.000
 YZY  H212  C21  H211  105.54  3.000
 YZY  H212  C21  C22   110.41  3.000
 YZY  H211  C21  C22   110.91  3.000
 YZY  H212  C21  C20   107.68  3.000
 YZY  H211  C21  C20   108.73  3.000
 YZY  C22   C21  C20   113.22  3.000
 YZY  H222  C22  H221  106.37  3.000
 YZY  H222  C22  C23   109.33  3.000
 YZY  H221  C22  C23   109.09  3.000
 YZY  H222  C22  C21   109.58  3.000
 YZY  H221  C22  C21   109.69  3.000
 YZY  C23   C22  C21   112.60  3.000
 YZY  H232  C23  H231  106.17  3.000
 YZY  H232  C23  C24   109.51  3.000
 YZY  H231  C23  C24   109.49  3.000
 YZY  H232  C23  C22   109.54  3.000
 YZY  H231  C23  C22   109.84  3.000
 YZY  C24   C23  C22   112.11  3.000
 YZY  H242  C24  H241  105.95  3.000
 YZY  H242  C24  C25   109.38  3.000
 YZY  H241  C24  C25   109.07  3.000
 YZY  H242  C24  C23   109.16  3.000
 YZY  H241  C24  C23   109.13  3.000
 YZY  C25   C24  C23   113.85  3.000
 YZY  H252  C25  H251  106.13  3.000
 YZY  H252  C25  C26   109.40  3.000
 YZY  H251  C25  C26   109.48  3.000
 YZY  H252  C25  C24   109.43  3.000
 YZY  H251  C25  C24   109.64  3.000
 YZY  C26   C25  C24   112.56  3.000
 YZY  H262  C26  H261  106.07  3.000
 YZY  H262  C26  C27   109.22  3.000
 YZY  H261  C26  C27   109.16  3.000
 YZY  H262  C26  C25   109.51  3.000
 YZY  H261  C26  C25   109.24  3.000
 YZY  C27   C26  C25   113.38  3.000
 YZY  H272  C27  H271  106.27  3.000
 YZY  H272  C27  C28   109.02  3.000
 YZY  H271  C27  C28   111.49  3.000
 YZY  H272  C27  C26   108.53  3.000
 YZY  H271  C27  C26   109.57  3.000
 YZY  C28   C27  C26   111.76  3.000
 YZY  H281  C28  C29   117.23  3.000
 YZY  H281  C28  C27   114.62  3.000
 YZY  C29   C28  C27   128.13  3.000
 YZY  H291  C29  C30   114.63  3.000
 YZY  H291  C29  C28   117.19  3.000
 YZY  C30   C29  C28   128.17  3.000
 YZY  H302  C30  H301  106.30  3.000
 YZY  H302  C30  C31   109.69  3.000
 YZY  H301  C30  C31   108.40  3.000
 YZY  H302  C30  C29   111.45  3.000
 YZY  H301  C30  C29   108.95  3.000
 YZY  C31   C30  C29   111.85  3.000
 YZY  H312  C31  H311  106.13  3.000
 YZY  H312  C31  C32   109.32  3.000
 YZY  H311  C31  C32   109.66  3.000
 YZY  H312  C31  C30   109.04  3.000
 YZY  H311  C31  C30   109.26  3.000
 YZY  C32   C31  C30   113.17  3.000
 YZY  H322  C32  H321  106.09  3.000
 YZY  H322  C32  C33   109.45  3.000
 YZY  H321  C32  C33   109.28  3.000
 YZY  H322  C32  C31   109.55  3.000
 YZY  H321  C32  C31   109.31  3.000
 YZY  C33   C32  C31   112.93  3.000
 YZY  H332  C33  H331  106.01  3.000
 YZY  H332  C33  C34   109.34  3.000
 YZY  H331  C33  C34   109.38  3.000
 YZY  H332  C33  C32   109.06  3.000
 YZY  H331  C33  C32   109.37  3.000
 YZY  C34   C33  C32   113.42  3.000
 YZY  H342  C34  H341  106.03  3.000
 YZY  H342  C34  C35   109.31  3.000
 YZY  H341  C34  C35   109.26  3.000
 YZY  H342  C34  C33   109.46  3.000
 YZY  H341  C34  C33   109.35  3.000
 YZY  C35   C34  C33   113.18  3.000
 YZY  H352  C35  H351  105.99  3.000
 YZY  H352  C35  C36   109.33  3.000
 YZY  H351  C35  C36   109.31  3.000
 YZY  H352  C35  C34   109.18  3.000
 YZY  H351  C35  C34   109.38  3.000
 YZY  C36   C35  C34   113.38  3.000
 YZY  H362  C36  H361  106.04  3.000
 YZY  H362  C36  C37   109.50  3.000
 YZY  H361  C36  C37   109.52  3.000
 YZY  H362  C36  C35   109.34  3.000
 YZY  H361  C36  C35   109.30  3.000
 YZY  C37   C36  C35   112.91  3.000
 YZY  H373  C37  H372  107.62  3.000
 YZY  H373  C37  H371  107.62  3.000
 YZY  H372  C37  H371  107.46  3.000
 YZY  H373  C37  C36   111.62  3.000
 YZY  H372  C37  C36   111.14  3.000
 YZY  H371  C37  C36   111.19  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
 YZY  Var_01  C30   C29  C28  C27     2.29   0.0  2
 YZY  Var_02  C4    C3   O2   C2   -178.19  30.0  2
 YZY  Var_03  C5    C4   C3   O2   -177.74  30.0  1
 YZY  Var_04  C6    C5   C4   C3   -177.65  30.0  1
 YZY  Var_05  C7    C6   C5   C4    179.65  30.0  1
 YZY  Var_06  C8    C7   C6   C5   -178.53  30.0  1
 YZY  Var_07  C9    C8   C7   C6    179.12  30.0  2
 YZY  Var_08  C10   C9   C8   C7   -178.53  30.0  1
 YZY  Var_09  C11   C10  C9   C8    178.90  30.0  1
 YZY  Var_10  C12   C11  C10  C9   -178.70  30.0  1
 YZY  Var_11  C13   C12  C11  C10   179.34  30.0  1
 YZY  Var_12  C14   C13  C12  C11  -179.02  30.0  2
 YZY  Var_13  C15   C14  C13  C12   179.52  30.0  1
 YZY  Var_14  C16   C15  C14  C13  -179.80  30.0  2
 YZY  Var_15  C17   C16  C15  C14   179.72  30.0  3
 YZY  Var_16  C18   C17  C16  C15  -179.93  30.0  2
 YZY  Var_17  C21   C20  O4   C19  -179.15  30.0  3
 YZY  Var_18  C22   C21  C20  O4   -170.97  30.0  1
 YZY  Var_19  C23   C22  C21  C20  -178.10  30.0  1
 YZY  Var_20  C24   C23  C22  C21  -179.04  30.0  2
 YZY  Var_21  C25   C24  C23  C22  -177.27  30.0  1
 YZY  Var_22  C26   C25  C24  C23  -179.48  30.0  2
 YZY  Var_23  C27   C26  C25  C24  -178.06  30.0  1
 YZY  Var_24  C28   C27  C26  C25   176.72  30.0  2
 YZY  Var_25  C29   C28  C27  C26   119.11  30.0  1
 YZY  Var_26  C31   C30  C29  C28   120.29  30.0  3
 YZY  Var_27  C32   C31  C30  C29   175.77  30.0  2
 YZY  Var_28  C33   C32  C31  C30  -178.16  30.0  3
 YZY  Var_29  C34   C33  C32  C31   179.60  30.0  3
 YZY  Var_30  C35   C34  C33  C32  -178.64  30.0  3
 YZY  Var_31  C36   C35  C34  C33  -179.88  30.0  3
 YZY  Var_32  C37   C36  C35  C34  -179.06  30.0  3
 YZY  Var_33  H181  C18  C17  C16   -60.42  30.0  3
 YZY  Var_34  H191  C19  O4   C20    64.75  30.0  3
 YZY  Var_35  H371  C37  C36  C35   -59.25  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
 YZY  chir_01  C2  C1  O2  C19  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
 YZY  plan-1  O2    0.020
 YZY  plan-1  C3    0.020
 YZY  plan-1  O3    0.020
 YZY  plan-1  C4    0.020
 YZY  plan-2  O4    0.020
 YZY  plan-2  C20   0.020
 YZY  plan-2  O5    0.020
 YZY  plan-2  C21   0.020
 YZY  plan-3  C27   0.020
 YZY  plan-3  C28   0.020
 YZY  plan-3  C29   0.020
 YZY  plan-3  C30   0.020
 YZY  plan-3  H281  0.020
 YZY  plan-3  H291  0.020

