# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 01:34:50 2020
#   Inital geometry file: a 241 line input string
#   Ligand name: (2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z)-octadec-11-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC
#
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
 Z0P  Z0P  '(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z)-octadec-11-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_Z0P
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
 Z0P  O1    O  OH1   0  -0.658   -0.8963   5.3515  -1.4876
 Z0P  C1    C  CH2   0  -0.174   -0.4051   6.2171  -0.4981
 Z0P  O2    O  O2    0  -0.448   -2.0646   4.0676   0.7799
 Z0P  C2    C  CH1   0  -0.051   -0.0875   5.4537   0.7772
 Z0P  O3    O  O2    0  -0.466    0.7538   4.3256   0.5098
 Z0P  C3    C  CH2   0  -0.194   -1.2792   4.9616   1.5638
 Z0P  O4    O  O     0  -0.451    2.5915   5.5973   0.5281
 Z0P  C4    C  C     0   0.611   -3.1792   3.6022   1.3339
 Z0P  O5    O  O     0  -0.456   -3.5227   3.8858   2.4551
 Z0P  C5    C  CH2   0  -0.583   -3.9420   2.7034   0.3989
 Z0P  C6    C  CH2   0  -0.416   -5.2619   2.2255   0.9831
 Z0P  C7    C  CH2   0  -0.416   -6.0672   1.3668   0.0169
 Z0P  C8    C  CH2   0  -0.412   -7.3872   0.9177   0.6313
 Z0P  C9    C  CH2   0  -0.413   -8.2517   0.0619  -0.2846
 Z0P  C10   C  CH2   0  -0.411   -9.5616  -0.3461   0.3792
 Z0P  C11   C  CH2   0  -0.413  -10.4667  -1.2073  -0.4914
 Z0P  C12   C  CH2   0  -0.411  -11.7654  -1.5810   0.2132
 Z0P  C13   C  CH2   0  -0.413  -12.7014  -2.4435  -0.6230
 Z0P  C14   C  CH2   0  -0.411  -13.9916  -2.7910   0.1099
 Z0P  C15   C  CH2   0  -0.412  -14.9478  -3.6533  -0.7035
 Z0P  C16   C  CH2   0  -0.411  -16.2340  -3.9826   0.0445
 Z0P  C17   C  CH2   0  -0.407  -17.2003  -4.8437  -0.7580
 Z0P  C18   C  CH2   0  -0.419  -18.4887  -5.1617  -0.0084
 Z0P  C19   C  CH3   0  -0.663  -19.4471  -6.0224  -0.8194
 Z0P  C20   C  C     0   0.613    2.0671   4.5184   0.4094
 Z0P  C21   C  CH2   0  -0.585    2.7981   3.2312   0.1408
 Z0P  C22   C  CH2   0  -0.417    4.2972   3.4192  -0.0297
 Z0P  C23   C  CH2   0  -0.415    5.0261   2.1082  -0.2929
 Z0P  C24   C  CH2   0  -0.411    6.5282   2.3071  -0.4534
 Z0P  C25   C  CH2   0  -0.412    7.2937   1.0180  -0.7210
 Z0P  C26   C  CH2   0  -0.411    8.7940   1.2423  -0.8658
 Z0P  C27   C  CH2   0  -0.413    9.5790  -0.0341  -1.1394
 Z0P  C28   C  CH2   0  -0.412   11.0777   0.2080  -1.2665
 Z0P  C29   C  CH2   0  -0.488   11.8714  -1.0681  -1.5479
 Z0P  C30   C  C1    0  -0.208   13.3337  -0.7973  -1.7187
 Z0P  C31   C  C1    0  -0.221   14.3399  -1.2775  -0.9886
 Z0P  C32   C  CH2   0  -0.490   14.2545  -2.2439   0.1519
 Z0P  C33   C  CH2   0  -0.410   14.7497  -3.6363  -0.2450
 Z0P  C34   C  CH2   0  -0.412   14.7124  -4.6369   0.9028
 Z0P  C35   C  CH2   0  -0.406   15.2021  -6.0224   0.5006
 Z0P  C36   C  CH2   0  -0.418   15.1423  -7.0399   1.6331
 Z0P  C37   C  CH3   0  -0.663   15.6331  -8.4195   1.2161
 Z0P  H11   H  HCH2  0   0.221    0.5057   6.7284  -0.8288
 Z0P  H12   H  HCH2  0   0.208   -1.1241   7.0050  -0.2336
 Z0P  H21   H  HCH1  0   0.270    0.4241   6.1540   1.4448
 Z0P  H31   H  HCH2  0   0.246   -1.8703   5.8317   1.8607
 Z0P  H32   H  HCH2  0   0.255   -0.9381   4.4669   2.4768
 Z0P  H51   H  HCH2  0   0.271   -4.1059   3.2436  -0.5387
 Z0P  H52   H  HCH2  0   0.274   -3.3031   1.8535   0.1372
 Z0P  H61   H  HCH2  0   0.224   -5.0757   1.6570   1.8982
 Z0P  H62   H  HCH2  0   0.223   -5.8637   3.0896   1.2781
 Z0P  H71   H  HCH2  0   0.212   -6.2621   1.9287  -0.9029
 Z0P  H72   H  HCH2  0   0.212   -5.4823   0.4896  -0.2805
 Z0P  H81   H  HCH2  0   0.208   -7.1818   0.3625   1.5533
 Z0P  H82   H  HCH2  0   0.208   -7.9562   1.8030   0.9373
 Z0P  H91   H  HCH2  0   0.207   -8.4646   0.6106  -1.2086
 Z0P  H92   H  HCH2  0   0.207   -7.6978  -0.8344  -0.5850
 Z0P  H101  H  HCH2  0   0.206   -9.3393  -0.8831   1.3083
 Z0P  H102  H  HCH2  0   0.206  -10.1052   0.5567   0.6801
 Z0P  H111  H  HCH2  0   0.206  -10.6958  -0.6755  -1.4216
 Z0P  H112  H  HCH2  0   0.206   -9.9352  -2.1188  -0.7870
 Z0P  H121  H  HCH2  0   0.206  -11.5294  -2.1053   1.1461
 Z0P  H122  H  HCH2  0   0.206  -12.2883  -0.6647   0.5100
 Z0P  H131  H  HCH2  0   0.206  -12.9418  -1.9232  -1.5567
 Z0P  H132  H  HCH2  0   0.206  -12.1875  -3.3663  -0.9150
 Z0P  H141  H  HCH2  0   0.206  -13.7469  -3.3067   1.0454
 Z0P  H142  H  HCH2  0   0.206  -14.4997  -1.8649   0.4026
 Z0P  H151  H  HCH2  0   0.206  -15.1935  -3.1406  -1.6401
 Z0P  H152  H  HCH2  0   0.206  -14.4457  -4.5837  -0.9918
 Z0P  H161  H  HCH2  0   0.206  -15.9866  -4.4931   0.9820
 Z0P  H162  H  HCH2  0   0.206  -16.7327  -3.0503   0.3329
 Z0P  H171  H  HCH2  0   0.205  -17.4451  -4.3361  -1.6979
 Z0P  H172  H  HCH2  0   0.206  -16.7057  -5.7797  -1.0418
 Z0P  H181  H  HCH2  0   0.210  -18.2444  -5.6685   0.9305
 Z0P  H182  H  HCH2  0   0.210  -18.9820  -4.2262   0.2736
 Z0P  H191  H  HCH3  0   0.216  -19.7250  -5.5285  -1.7523
 Z0P  H192  H  HCH3  0   0.216  -18.9916  -6.9798  -1.0790
 Z0P  H193  H  HCH3  0   0.226  -20.3656  -6.2314  -0.2699
 Z0P  H211  H  HCH2  0   0.274    2.5881   2.5412   0.9648
 Z0P  H212  H  HCH2  0   0.272    2.3609   2.7657  -0.7480
 Z0P  H221  H  HCH2  0   0.224    4.4882   4.1099  -0.8553
 Z0P  H222  H  HCH2  0   0.224    4.7120   3.8884   0.8665
 Z0P  H231  H  HCH2  0   0.212    4.8372   1.4089   0.5288
 Z0P  H232  H  HCH2  0   0.212    4.6214   1.6359  -1.1947
 Z0P  H241  H  HCH2  0   0.208    6.7118   3.0133  -1.2706
 Z0P  H242  H  HCH2  0   0.208    6.9256   2.7817   0.4506
 Z0P  H251  H  HCH2  0   0.207    7.1099   0.3077   0.0925
 Z0P  H252  H  HCH2  0   0.207    6.9066   0.5457  -1.6306
 Z0P  H261  H  HCH2  0   0.207    8.9749   1.9590  -1.6746
 Z0P  H262  H  HCH2  0   0.207    9.1766   1.7133   0.0465
 Z0P  H271  H  HCH2  0   0.208    9.3952  -0.7555  -0.3358
 Z0P  H272  H  HCH2  0   0.208    9.2075  -0.5008  -2.0584
 Z0P  H281  H  HCH2  0   0.212   11.2617   0.9338  -2.0659
 Z0P  H282  H  HCH2  0   0.214   11.4525   0.6670  -0.3462
 Z0P  H291  H  HCH2  0   0.228   11.6953  -1.7922  -0.7490
 Z0P  H292  H  HCH2  0   0.227   11.4865  -1.5257  -2.4666
 Z0P  H301  H  H     0   0.226   13.5818  -0.1201  -2.5328
 Z0P  H311  H  H     0   0.227   15.3472  -0.9739  -1.2618
 Z0P  H321  H  HCH2  0   0.227   14.8649  -1.8756   0.9833
 Z0P  H322  H  HCH2  0   0.228   13.2330  -2.3185   0.5319
 Z0P  H331  H  HCH2  0   0.215   14.1374  -4.0064  -1.0738
 Z0P  H332  H  HCH2  0   0.213   15.7715  -3.5616  -0.6322
 Z0P  H341  H  HCH2  0   0.209   15.3199  -4.2633   1.7347
 Z0P  H342  H  HCH2  0   0.208   13.6884  -4.7105   1.2854
 Z0P  H351  H  HCH2  0   0.206   14.6057  -6.3857  -0.3441
 Z0P  H352  H  HCH2  0   0.206   16.2317  -5.9502   0.1328
 Z0P  H361  H  HCH2  0   0.210   15.7373  -6.6787   2.4779
 Z0P  H362  H  HCH2  0   0.210   14.1134  -7.1131   1.9988
 Z0P  H371  H  HCH3  0   0.216   15.0379  -8.8153   0.3910
 Z0P  H372  H  HCH3  0   0.216   16.6723  -8.3855   0.8837
 Z0P  H373  H  HCH3  0   0.226   15.5723  -9.1330   2.0385
 Z0P  H1O   H  HOH1  0   0.457   -0.9036   5.8341  -2.3187

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
 Z0P  C1   O1    single  1.403  0.020  1.403
 Z0P  C2   C1    single  1.520  0.020  1.520
 Z0P  C1   H11   single  0.970  0.020  1.090
 Z0P  C1   H12   single  0.970  0.020  1.090
 Z0P  C4   O2    single  1.329  0.020  1.329
 Z0P  O2   C3    single  1.425  0.020  1.425
 Z0P  O3   C2    single  1.432  0.020  1.432
 Z0P  C3   C2    single  1.510  0.020  1.510
 Z0P  C2   H21   single  0.970  0.020  1.090
 Z0P  C20  O3    single  1.331  0.020  1.331
 Z0P  C3   H31   single  0.970  0.020  1.090
 Z0P  C3   H32   single  0.970  0.020  1.090
 Z0P  C20  O4    double  1.206  0.020  1.206
 Z0P  C5   C4    single  1.505  0.020  1.505
 Z0P  C4   O5    double  1.206  0.020  1.206
 Z0P  C6   C5    single  1.520  0.020  1.520
 Z0P  C5   H51   single  0.970  0.020  1.090
 Z0P  C5   H52   single  0.970  0.020  1.090
 Z0P  C7   C6    single  1.523  0.020  1.523
 Z0P  C6   H61   single  0.970  0.020  1.090
 Z0P  C6   H62   single  0.970  0.020  1.090
 Z0P  C8   C7    single  1.524  0.020  1.524
 Z0P  C7   H71   single  0.970  0.020  1.090
 Z0P  C7   H72   single  0.970  0.020  1.090
 Z0P  C8   C9    single  1.523  0.020  1.523
 Z0P  C8   H81   single  0.970  0.020  1.090
 Z0P  C8   H82   single  0.970  0.020  1.090
 Z0P  C10  C9    single  1.524  0.020  1.524
 Z0P  C9   H91   single  0.970  0.020  1.090
 Z0P  C9   H92   single  0.970  0.020  1.090
 Z0P  C10  C11   single  1.523  0.020  1.523
 Z0P  C10  H101  single  0.970  0.020  1.090
 Z0P  C10  H102  single  0.970  0.020  1.090
 Z0P  C11  C12   single  1.524  0.020  1.524
 Z0P  C11  H111  single  0.970  0.020  1.090
 Z0P  C11  H112  single  0.970  0.020  1.090
 Z0P  C13  C12   single  1.523  0.020  1.523
 Z0P  C12  H121  single  0.970  0.020  1.090
 Z0P  C12  H122  single  0.970  0.020  1.090
 Z0P  C13  C14   single  1.524  0.020  1.524
 Z0P  C13  H131  single  0.970  0.020  1.090
 Z0P  C13  H132  single  0.970  0.020  1.090
 Z0P  C14  C15   single  1.523  0.020  1.523
 Z0P  C14  H141  single  0.970  0.020  1.090
 Z0P  C14  H142  single  0.970  0.020  1.090
 Z0P  C15  C16   single  1.524  0.020  1.524
 Z0P  C15  H151  single  0.970  0.020  1.090
 Z0P  C15  H152  single  0.970  0.020  1.090
 Z0P  C16  C17   single  1.523  0.020  1.523
 Z0P  C16  H161  single  0.970  0.020  1.090
 Z0P  C16  H162  single  0.970  0.020  1.090
 Z0P  C17  C18   single  1.524  0.020  1.524
 Z0P  C17  H171  single  0.970  0.020  1.090
 Z0P  C17  H172  single  0.970  0.020  1.090
 Z0P  C18  C19   single  1.522  0.020  1.522
 Z0P  C18  H181  single  0.970  0.020  1.090
 Z0P  C18  H182  single  0.970  0.020  1.090
 Z0P  C19  H191  single  0.970  0.020  1.090
 Z0P  C19  H192  single  0.970  0.020  1.090
 Z0P  C19  H193  single  0.970  0.020  1.090
 Z0P  C21  C20   single  1.504  0.020  1.504
 Z0P  C22  C21   single  1.520  0.020  1.520
 Z0P  C21  H211  single  0.970  0.020  1.090
 Z0P  C21  H212  single  0.970  0.020  1.090
 Z0P  C23  C22   single  1.523  0.020  1.523
 Z0P  C22  H221  single  0.970  0.020  1.090
 Z0P  C22  H222  single  0.970  0.020  1.090
 Z0P  C24  C23   single  1.524  0.020  1.524
 Z0P  C23  H231  single  0.970  0.020  1.090
 Z0P  C23  H232  single  0.970  0.020  1.090
 Z0P  C25  C24   single  1.523  0.020  1.523
 Z0P  C24  H241  single  0.970  0.020  1.090
 Z0P  C24  H242  single  0.970  0.020  1.090
 Z0P  C26  C25   single  1.524  0.020  1.524
 Z0P  C25  H251  single  0.970  0.020  1.090
 Z0P  C25  H252  single  0.970  0.020  1.090
 Z0P  C27  C26   single  1.523  0.020  1.523
 Z0P  C26  H261  single  0.970  0.020  1.090
 Z0P  C26  H262  single  0.970  0.020  1.090
 Z0P  C28  C27   single  1.523  0.020  1.523
 Z0P  C27  H271  single  0.970  0.020  1.090
 Z0P  C27  H272  single  0.970  0.020  1.090
 Z0P  C29  C28   single  1.529  0.020  1.529
 Z0P  C28  H281  single  0.970  0.020  1.090
 Z0P  C28  H282  single  0.970  0.020  1.090
 Z0P  C30  C29   single  1.497  0.020  1.497
 Z0P  C29  H291  single  0.970  0.020  1.090
 Z0P  C29  H292  single  0.970  0.020  1.090
 Z0P  C31  C30   double  1.333  0.020  1.333
 Z0P  C30  H301  single  0.930  0.020  1.080
 Z0P  C31  C32   single  1.497  0.020  1.497
 Z0P  C31  H311  single  0.930  0.020  1.080
 Z0P  C33  C32   single  1.530  0.020  1.530
 Z0P  C32  H321  single  0.970  0.020  1.090
 Z0P  C32  H322  single  0.970  0.020  1.090
 Z0P  C33  C34   single  1.523  0.020  1.523
 Z0P  C33  H331  single  0.970  0.020  1.090
 Z0P  C33  H332  single  0.970  0.020  1.090
 Z0P  C35  C34   single  1.523  0.020  1.523
 Z0P  C34  H341  single  0.970  0.020  1.090
 Z0P  C34  H342  single  0.970  0.020  1.090
 Z0P  C35  C36   single  1.524  0.020  1.524
 Z0P  C35  H351  single  0.970  0.020  1.090
 Z0P  C35  H352  single  0.970  0.020  1.090
 Z0P  C36  C37   single  1.523  0.020  1.523
 Z0P  C36  H361  single  0.970  0.020  1.090
 Z0P  C36  H362  single  0.970  0.020  1.090
 Z0P  C37  H371  single  0.970  0.020  1.090
 Z0P  C37  H372  single  0.970  0.020  1.090
 Z0P  C37  H373  single  0.970  0.020  1.090
 Z0P  O1   H1O   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
 Z0P  H1O   O1   C1    107.61  3.000
 Z0P  H12   C1   H11   106.38  3.000
 Z0P  H12   C1   C2    107.15  3.000
 Z0P  H11   C1   C2    108.30  3.000
 Z0P  H12   C1   O1    112.51  3.000
 Z0P  H11   C1   O1    111.47  3.000
 Z0P  C2    C1   O1    110.79  3.000
 Z0P  C4    O2   C3    116.91  3.000
 Z0P  H21   C2   C3    105.05  3.000
 Z0P  H21   C2   O3    110.08  3.000
 Z0P  C3    C2   O3    107.70  3.000
 Z0P  H21   C2   C1    106.74  3.000
 Z0P  C3    C2   C1    115.84  3.000
 Z0P  O3    C2   C1    111.20  3.000
 Z0P  C20   O3   C2    118.65  3.000
 Z0P  H32   C3   H31   107.59  3.000
 Z0P  H32   C3   C2    109.65  3.000
 Z0P  H31   C3   C2    107.99  3.000
 Z0P  H32   C3   O2    110.34  3.000
 Z0P  H31   C3   O2    110.53  3.000
 Z0P  C2    C3   O2    110.66  3.000
 Z0P  C5    C4   O5    125.00  3.000
 Z0P  O5    C4   O2    122.96  3.000
 Z0P  C5    C4   O2    112.04  3.000
 Z0P  H52   C5   H51   105.41  3.000
 Z0P  H52   C5   C6    110.76  3.000
 Z0P  H51   C5   C6    110.75  3.000
 Z0P  H52   C5   C4    108.44  3.000
 Z0P  H51   C5   C4    108.27  3.000
 Z0P  C6    C5   C4    112.90  3.000
 Z0P  H62   C6   H61   106.19  3.000
 Z0P  H62   C6   C7    109.01  3.000
 Z0P  H61   C6   C7    109.14  3.000
 Z0P  H62   C6   C5    109.45  3.000
 Z0P  H61   C6   C5    109.71  3.000
 Z0P  C7    C6   C5    113.11  3.000
 Z0P  H72   C7   H71   106.13  3.000
 Z0P  H72   C7   C8    109.63  3.000
 Z0P  H71   C7   C8    109.61  3.000
 Z0P  H72   C7   C6    109.96  3.000
 Z0P  H71   C7   C6    109.73  3.000
 Z0P  C8    C7   C6    111.62  3.000
 Z0P  H82   C8   H81   105.76  3.000
 Z0P  H82   C8   C9    109.10  3.000
 Z0P  H81   C8   C9    109.14  3.000
 Z0P  H82   C8   C7    108.92  3.000
 Z0P  H81   C8   C7    109.04  3.000
 Z0P  C9    C8   C7    114.52  3.000
 Z0P  H92   C9   H91   106.07  3.000
 Z0P  H92   C9   C10   109.56  3.000
 Z0P  H91   C9   C10   109.54  3.000
 Z0P  H92   C9   C8    109.74  3.000
 Z0P  H91   C9   C8    109.65  3.000
 Z0P  C10   C9   C8    112.11  3.000
 Z0P  H102  C10  H101  105.75  3.000
 Z0P  H102  C10  C11   109.15  3.000
 Z0P  H101  C10  C11   109.16  3.000
 Z0P  H102  C10  C9    108.98  3.000
 Z0P  H101  C10  C9    109.04  3.000
 Z0P  C11   C10  C9    114.41  3.000
 Z0P  H112  C11  H111  106.03  3.000
 Z0P  H112  C11  C12   109.52  3.000
 Z0P  H111  C11  C12   109.47  3.000
 Z0P  H112  C11  C10   109.65  3.000
 Z0P  H111  C11  C10   109.58  3.000
 Z0P  C12   C11  C10   112.38  3.000
 Z0P  H122  C12  H121  105.80  3.000
 Z0P  H122  C12  C13   109.20  3.000
 Z0P  H121  C12  C13   109.19  3.000
 Z0P  H122  C12  C11   109.07  3.000
 Z0P  H121  C12  C11   109.11  3.000
 Z0P  C13   C12  C11   114.12  3.000
 Z0P  H132  C13  H131  106.00  3.000
 Z0P  H132  C13  C14   109.46  3.000
 Z0P  H131  C13  C14   109.41  3.000
 Z0P  H132  C13  C12   109.58  3.000
 Z0P  H131  C13  C12   109.50  3.000
 Z0P  C14   C13  C12   112.67  3.000
 Z0P  H142  C14  H141  105.85  3.000
 Z0P  H142  C14  C15   109.27  3.000
 Z0P  H141  C14  C15   109.25  3.000
 Z0P  H142  C14  C13   109.16  3.000
 Z0P  H141  C14  C13   109.20  3.000
 Z0P  C15   C14  C13   113.81  3.000
 Z0P  H152  C15  H151  105.97  3.000
 Z0P  H152  C15  C16   109.41  3.000
 Z0P  H151  C15  C16   109.35  3.000
 Z0P  H152  C15  C14   109.49  3.000
 Z0P  H151  C15  C14   109.42  3.000
 Z0P  C16   C15  C14   112.96  3.000
 Z0P  H162  C16  H161  105.90  3.000
 Z0P  H162  C16  C17   109.33  3.000
 Z0P  H161  C16  C17   109.31  3.000
 Z0P  H162  C16  C15   109.23  3.000
 Z0P  H161  C16  C15   109.27  3.000
 Z0P  C17   C16  C15   113.52  3.000
 Z0P  H172  C17  H171  105.93  3.000
 Z0P  H172  C17  C18   109.31  3.000
 Z0P  H171  C17  C18   109.24  3.000
 Z0P  H172  C17  C16   109.45  3.000
 Z0P  H171  C17  C16   109.38  3.000
 Z0P  C18   C17  C16   113.27  3.000
 Z0P  H182  C18  H181  105.98  3.000
 Z0P  H182  C18  C19   109.68  3.000
 Z0P  H181  C18  C19   109.62  3.000
 Z0P  H182  C18  C17   109.23  3.000
 Z0P  H181  C18  C17   109.26  3.000
 Z0P  C19   C18  C17   112.84  3.000
 Z0P  H193  C19  H192  107.65  3.000
 Z0P  H193  C19  H191  107.64  3.000
 Z0P  H192  C19  H191  107.44  3.000
 Z0P  H193  C19  C18   111.73  3.000
 Z0P  H192  C19  C18   111.09  3.000
 Z0P  H191  C19  C18   111.09  3.000
 Z0P  C21   C20  O4    124.89  3.000
 Z0P  C21   C20  O3    111.65  3.000
 Z0P  O4    C20  O3    123.46  3.000
 Z0P  H212  C21  H211  105.46  3.000
 Z0P  H212  C21  C22   110.81  3.000
 Z0P  H211  C21  C22   110.57  3.000
 Z0P  H212  C21  C20   108.35  3.000
 Z0P  H211  C21  C20   108.16  3.000
 Z0P  C22   C21  C20   113.16  3.000
 Z0P  H222  C22  H221  106.35  3.000
 Z0P  H222  C22  C23   109.24  3.000
 Z0P  H221  C22  C23   109.25  3.000
 Z0P  H222  C22  C21   109.59  3.000
 Z0P  H221  C22  C21   109.58  3.000
 Z0P  C23   C22  C21   112.63  3.000
 Z0P  H232  C23  H231  106.18  3.000
 Z0P  H232  C23  C24   109.50  3.000
 Z0P  H231  C23  C24   109.41  3.000
 Z0P  H232  C23  C22   109.67  3.000
 Z0P  H231  C23  C22   109.71  3.000
 Z0P  C24   C23  C22   112.19  3.000
 Z0P  H242  C24  H241  105.99  3.000
 Z0P  H242  C24  C25   109.22  3.000
 Z0P  H241  C24  C25   109.29  3.000
 Z0P  H242  C24  C23   109.10  3.000
 Z0P  H241  C24  C23   109.14  3.000
 Z0P  C25   C24  C23   113.80  3.000
 Z0P  H252  C25  H251  106.12  3.000
 Z0P  H252  C25  C26   109.42  3.000
 Z0P  H251  C25  C26   109.35  3.000
 Z0P  H252  C25  C24   109.46  3.000
 Z0P  H251  C25  C24   109.51  3.000
 Z0P  C26   C25  C24   112.77  3.000
 Z0P  H262  C26  H261  106.01  3.000
 Z0P  H262  C26  C27   109.26  3.000
 Z0P  H261  C26  C27   109.29  3.000
 Z0P  H262  C26  C25   109.14  3.000
 Z0P  H261  C26  C25   109.21  3.000
 Z0P  C27   C26  C25   113.65  3.000
 Z0P  H272  C27  H271  106.13  3.000
 Z0P  H272  C27  C28   109.35  3.000
 Z0P  H271  C27  C28   109.32  3.000
 Z0P  H272  C27  C26   109.44  3.000
 Z0P  H271  C27  C26   109.49  3.000
 Z0P  C28   C27  C26   112.88  3.000
 Z0P  H282  C28  H281  106.16  3.000
 Z0P  H282  C28  C29   109.09  3.000
 Z0P  H281  C28  C29   109.36  3.000
 Z0P  H282  C28  C27   109.47  3.000
 Z0P  H281  C28  C27   109.35  3.000
 Z0P  C29   C28  C27   113.17  3.000
 Z0P  H292  C29  H291  106.23  3.000
 Z0P  H292  C29  C30   108.84  3.000
 Z0P  H291  C29  C30   111.15  3.000
 Z0P  H292  C29  C28   108.69  3.000
 Z0P  H291  C29  C28   109.57  3.000
 Z0P  C30   C29  C28   112.15  3.000
 Z0P  H301  C30  C31   117.53  3.000
 Z0P  H301  C30  C29   114.89  3.000
 Z0P  C31   C30  C29   127.58  3.000
 Z0P  H311  C31  C32   115.12  3.000
 Z0P  H311  C31  C30   117.48  3.000
 Z0P  C32   C31  C30   127.36  3.000
 Z0P  H322  C32  H321  106.26  3.000
 Z0P  H322  C32  C33   109.31  3.000
 Z0P  H321  C32  C33   108.82  3.000
 Z0P  H322  C32  C31   111.24  3.000
 Z0P  H321  C32  C31   109.23  3.000
 Z0P  C33   C32  C31   111.80  3.000
 Z0P  H332  C33  H331  106.09  3.000
 Z0P  H332  C33  C34   109.52  3.000
 Z0P  H331  C33  C34   109.55  3.000
 Z0P  H332  C33  C32   109.36  3.000
 Z0P  H331  C33  C32   108.84  3.000
 Z0P  C34   C33  C32   113.23  3.000
 Z0P  H342  C34  H341  106.02  3.000
 Z0P  H342  C34  C35   109.36  3.000
 Z0P  H341  C34  C35   109.41  3.000
 Z0P  H342  C34  C33   109.28  3.000
 Z0P  H341  C34  C33   109.54  3.000
 Z0P  C35   C34  C33   112.99  3.000
 Z0P  H352  C35  H351  105.93  3.000
 Z0P  H352  C35  C36   109.29  3.000
 Z0P  H351  C35  C36   109.28  3.000
 Z0P  H352  C35  C34   109.32  3.000
 Z0P  H351  C35  C34   109.27  3.000
 Z0P  C36   C35  C34   113.48  3.000
 Z0P  H362  C36  H361  105.97  3.000
 Z0P  H362  C36  C37   109.51  3.000
 Z0P  H361  C36  C37   109.59  3.000
 Z0P  H362  C36  C35   109.26  3.000
 Z0P  H361  C36  C35   109.38  3.000
 Z0P  C37   C36  C35   112.89  3.000
 Z0P  H373  C37  H372  107.64  3.000
 Z0P  H373  C37  H371  107.61  3.000
 Z0P  H372  C37  H371  107.47  3.000
 Z0P  H373  C37  C36   111.61  3.000
 Z0P  H372  C37  C36   111.22  3.000
 Z0P  H371  C37  C36   111.09  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
 Z0P  Var_01  C32   C31  C30  C29     2.32   0.0  2
 Z0P  Var_02  C6    C5   C4   O2   -176.60  30.0  1
 Z0P  Var_03  O4    C20  O3   C2     -0.21  30.0  2
 Z0P  Var_04  C22   C21  C20  O3    177.94  30.0  1
 Z0P  Var_05  C5    C4   O2   C3    178.31  30.0  2
 Z0P  Var_06  C7    C6   C5   C4    177.39  30.0  1
 Z0P  Var_07  C8    C7   C6   C5   -179.47  30.0  1
 Z0P  Var_08  C9    C8   C7   C6    179.55  30.0  1
 Z0P  Var_09  C10   C9   C8   C7   -179.51  30.0  3
 Z0P  Var_10  C11   C10  C9   C8   -179.88  30.0  1
 Z0P  Var_11  C12   C11  C10  C9   -179.64  30.0  3
 Z0P  Var_12  C13   C12  C11  C10  -179.99  30.0  3
 Z0P  Var_13  C14   C13  C12  C11  -179.69  30.0  1
 Z0P  Var_14  C15   C14  C13  C12   179.98  30.0  3
 Z0P  Var_15  C16   C15  C14  C13  -179.68  30.0  3
 Z0P  Var_16  C17   C16  C15  C14   179.95  30.0  3
 Z0P  Var_17  C18   C17  C16  C15  -179.61  30.0  3
 Z0P  Var_18  C19   C18  C17  C16   179.99  30.0  3
 Z0P  Var_19  C23   C22  C21  C20   179.67  30.0  1
 Z0P  Var_20  C24   C23  C22  C21  -179.64  30.0  2
 Z0P  Var_21  C25   C24  C23  C22  -179.89  30.0  1
 Z0P  Var_22  C26   C25  C24  C23  -179.52  30.0  2
 Z0P  Var_23  C27   C26  C25  C24  -179.78  30.0  1
 Z0P  Var_24  C28   C27  C26  C25  -179.40  30.0  1
 Z0P  Var_25  C29   C28  C27  C26  -179.72  30.0  1
 Z0P  Var_26  C30   C29  C28  C27   177.88  30.0  1
 Z0P  Var_27  C31   C30  C29  C28   119.54  30.0  1
 Z0P  Var_28  C33   C32  C31  C30   106.11  30.0  3
 Z0P  Var_29  C34   C33  C32  C31   178.45  30.0  1
 Z0P  Var_30  C35   C34  C33  C32   179.81  30.0  3
 Z0P  Var_31  C36   C35  C34  C33  -178.80  30.0  1
 Z0P  Var_32  C37   C36  C35  C34   179.93  30.0  3
 Z0P  Var_33  H31   C3   O2   C4    -57.65  30.0  3
 Z0P  Var_34  H191  C19  C18  C17   -59.28  30.0  3
 Z0P  Var_35  H371  C37  C36  C35   -59.35  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
 Z0P  chir_01  C2  C1  O3  C3  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
 Z0P  plan-1  O3    0.020
 Z0P  plan-1  O4    0.020
 Z0P  plan-1  C20   0.020
 Z0P  plan-1  C21   0.020
 Z0P  plan-2  O2    0.020
 Z0P  plan-2  C4    0.020
 Z0P  plan-2  O5    0.020
 Z0P  plan-2  C5    0.020
 Z0P  plan-3  C29   0.020
 Z0P  plan-3  C30   0.020
 Z0P  plan-3  C31   0.020
 Z0P  plan-3  C32   0.020
 Z0P  plan-3  H301  0.020
 Z0P  plan-3  H311  0.020

