# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 00:45:35 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: (2R)-2-(dodecanoyloxy)propyl (4E,6E,8E,10E,12E)-pentadeca-4,6,8,10,12-pentaenoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)O[C@H](C)COC(=O)CC\C=C\C=C\C=C\C=C\C=C\CC
#
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
 PJZ  PJZ  '(2R)-2-(dodecanoyloxy)propyl (4E,6E,8E,10E,12E)-pentadeca-4,6,8,10,12-pentaenoate'  ligand  82  34  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PJZ
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
 PJZ  C1   C  CH3   0  -0.680    1.0954  -4.2150  -2.3455
 PJZ  C2   C  CH1   0  -0.028    1.8010  -4.2966  -1.0045
 PJZ  O2   O  O2    0  -0.469    2.5310  -3.0865  -0.7412
 PJZ  C3   C  CH2   0  -0.192    0.8714  -4.5065   0.1678
 PJZ  O3   O  O2    0  -0.458   -0.0891  -3.4510   0.1891
 PJZ  C12  C  CH3   0  -0.659  -15.2007   4.4016  -2.2551
 PJZ  C13  C  CH2   0  -0.487  -14.8100   4.1376  -0.8007
 PJZ  C14  C  C1    0  -0.212  -13.8551   2.9982  -0.6715
 PJZ  C15  C  C1    0  -0.245  -12.5937   3.0961  -0.2322
 PJZ  C16  C  C1    0  -0.253  -11.6919   1.9727  -0.1250
 PJZ  C17  C  C1    0  -0.257  -10.4192   2.0631   0.3093
 PJZ  C18  C  C1    0  -0.253   -9.5347   0.9351   0.4240
 PJZ  C19  C  C1    0  -0.255   -8.2578   1.0153   0.8530
 PJZ  C20  C  C1    0  -0.255   -7.3863  -0.1221   0.9757
 PJZ  C21  C  C1    0  -0.254   -6.1083  -0.0535   1.3978
 PJZ  C22  C  C1    0  -0.241   -5.2463  -1.2055   1.5259
 PJZ  C23  C  C1    0  -0.221   -3.9716  -1.1510   1.9315
 PJZ  C24  C  CH2   0  -0.492   -3.0794  -2.3417   2.0590
 PJZ  C25  C  CH2   0  -0.581   -1.9627  -2.3128   1.0199
 PJZ  C26  C  C     0   0.613   -1.0209  -3.4809   1.1355
 PJZ  O28  O  O     0  -0.451   -1.0847  -4.3461   1.9722
 PJZ  C35  C  CH3   0  -0.662   14.7657   5.4224   0.9098
 PJZ  C36  C  CH2   0  -0.418   14.2143   4.0949   0.4079
 PJZ  C37  C  CH2   0  -0.406   12.6971   4.0062   0.5165
 PJZ  C38  C  CH2   0  -0.411   12.1311   2.6810   0.0212
 PJZ  C39  C  CH2   0  -0.411   10.6131   2.6015   0.1213
 PJZ  C40  C  CH2   0  -0.412   10.0440   1.2754  -0.3682
 PJZ  C41  C  CH2   0  -0.411    8.5272   1.1948  -0.2531
 PJZ  C42  C  CH2   0  -0.412    7.9554  -0.1350  -0.7289
 PJZ  C43  C  CH2   0  -0.415    6.4421  -0.2216  -0.5793
 PJZ  C44  C  CH2   0  -0.418    5.8759  -1.5618  -1.0325
 PJZ  C45  C  CH2   0  -0.583    4.3729  -1.6416  -0.8144
 PJZ  C46  C  C     0   0.609    3.7736  -2.9662  -1.2021
 PJZ  O47  O  O     0  -0.451    4.3309  -3.8162  -1.8499
 PJZ  H1   H  HCH3  0   0.248    1.8149  -4.1566  -3.1610
 PJZ  H2   H  HCH3  0   0.241    0.4941  -5.1115  -2.4995
 PJZ  H3   H  HCH3  0   0.240    0.4361  -3.3499  -2.4052
 PJZ  H4   H  HCH1  0   0.261    2.4887  -5.1461  -1.0034
 PJZ  H5   H  HCH2  0   0.249    0.3759  -5.4734   0.0533
 PJZ  H6   H  HCH2  0   0.258    1.4380  -4.5266   1.1017
 PJZ  H7   H  HCH3  0   0.225  -14.3338   4.7019  -2.8447
 PJZ  H8   H  HCH3  0   0.224  -15.6269   3.5112  -2.7196
 PJZ  H9   H  HCH3  0   0.232  -15.9433   5.1971  -2.3210
 PJZ  H10  H  HCH2  0   0.234  -14.3791   5.0407  -0.3623
 PJZ  H11  H  HCH2  0   0.236  -15.7156   3.9120  -0.2284
 PJZ  H12  H  H     0   0.241  -14.2266   2.0223  -0.9777
 PJZ  H13  H  H     0   0.241  -12.2108   4.0684   0.0694
 PJZ  H14  H  H     0   0.247  -12.0808   0.9988  -0.4129
 PJZ  H15  H  H     0   0.246  -10.0260   3.0355   0.5954
 PJZ  H16  H  H     0   0.248   -9.9352  -0.0375   0.1479
 PJZ  H17  H  H     0   0.248   -7.8525   1.9860   1.1278
 PJZ  H18  H  H     0   0.247   -7.7997  -1.0922   0.7099
 PJZ  H19  H  H     0   0.247   -5.6888   0.9139   1.6625
 PJZ  H20  H  H     0   0.243   -5.6778  -2.1718   1.2744
 PJZ  H21  H  H     0   0.247   -3.5370  -0.1847   2.1772
 PJZ  H22  H  HCH2  0   0.249   -2.6397  -2.3615   3.0602
 PJZ  H23  H  HCH2  0   0.248   -3.6656  -3.2565   1.9502
 PJZ  H24  H  HCH2  0   0.282   -2.3827  -2.3037   0.0102
 PJZ  H25  H  HCH2  0   0.283   -1.3769  -1.3922   1.1036
 PJZ  H26  H  HCH3  0   0.216   14.5290   5.5738   1.9646
 PJZ  H27  H  HCH3  0   0.225   15.8501   5.4734   0.8051
 PJZ  H28  H  HCH3  0   0.215   14.3402   6.2605   0.3543
 PJZ  H29  H  HCH2  0   0.209   14.5119   3.9449  -0.6348
 PJZ  H30  H  HCH2  0   0.205   12.4001   4.1600   1.5603
 PJZ  H31  H  HCH2  0   0.205   12.4356   2.5227  -1.0196
 PJZ  H32  H  HCH2  0   0.206   10.3102   2.7625   1.1622
 PJZ  H33  H  HCH2  0   0.206   10.3394   1.1160  -1.4114
 PJZ  H34  H  HCH2  0   0.206    8.2351   1.3602   0.7901
 PJZ  H35  H  HCH2  0   0.209    8.2293  -0.2962  -1.7775
 PJZ  H36  H  HCH2  0   0.211    6.1738  -0.0507   0.4691
 PJZ  H37  H  HCH2  0   0.225    6.1101  -1.7206  -2.0882
 PJZ  H38  H  HCH2  0   0.224    6.3706  -2.3662  -0.4809
 PJZ  H39  H  HCH2  0   0.266    4.1253  -1.4369   0.2307
 PJZ  H40  H  HCH2  0   0.277    3.8627  -0.8641  -1.3941
 PJZ  H41  H  HCH2  0   0.210   14.6656   3.2727   0.9719
 PJZ  H42  H  HCH2  0   0.205   12.2447   4.8285  -0.0491
 PJZ  H43  H  HCH2  0   0.206   12.5761   1.8596   0.5939
 PJZ  H44  H  HCH2  0   0.206   10.1677   3.4219  -0.4525
 PJZ  H45  H  HCH2  0   0.206   10.4946   0.4551   0.2018
 PJZ  H46  H  HCH2  0   0.207    8.0748   2.0117  -0.8263
 PJZ  H47  H  HCH2  0   0.208    8.4208  -0.9514  -0.1656
 PJZ  H48  H  HCH2  0   0.213    5.9715   0.5877  -1.1481

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
 PJZ  O28  C26  double  1.205  0.020  1.205
 PJZ  C26  O3   single  1.329  0.020  1.329
 PJZ  C26  C25  single  1.505  0.020  1.505
 PJZ  C24  C25  single  1.526  0.020  1.526
 PJZ  C24  C23  single  1.493  0.020  1.493
 PJZ  O3   C3   single  1.427  0.020  1.427
 PJZ  C23  C22  double  1.339  0.020  1.339
 PJZ  C3   C2   single  1.511  0.020  1.511
 PJZ  C22  C21  single  1.445  0.020  1.445
 PJZ  C1   C2   single  1.517  0.020  1.517
 PJZ  C2   O2   single  1.438  0.020  1.438
 PJZ  C21  C20  double  1.348  0.020  1.348
 PJZ  C20  C19  single  1.438  0.020  1.438
 PJZ  O2   C46  single  1.331  0.020  1.331
 PJZ  O47  C46  double  1.205  0.020  1.205
 PJZ  C46  C45  single  1.505  0.020  1.505
 PJZ  C19  C18  double  1.349  0.020  1.349
 PJZ  C45  C44  single  1.521  0.020  1.521
 PJZ  C18  C17  single  1.438  0.020  1.438
 PJZ  C44  C43  single  1.524  0.020  1.524
 PJZ  C17  C16  double  1.348  0.020  1.348
 PJZ  C16  C15  single  1.444  0.020  1.444
 PJZ  C43  C42  single  1.523  0.020  1.523
 PJZ  C42  C41  single  1.524  0.020  1.524
 PJZ  C15  C14  double  1.339  0.020  1.339
 PJZ  C14  C13  single  1.492  0.020  1.492
 PJZ  C41  C40  single  1.523  0.020  1.523
 PJZ  C12  C13  single  1.529  0.020  1.529
 PJZ  C40  C39  single  1.524  0.020  1.524
 PJZ  C39  C38  single  1.523  0.020  1.523
 PJZ  C38  C37  single  1.524  0.020  1.524
 PJZ  C37  C36  single  1.524  0.020  1.524
 PJZ  C36  C35  single  1.523  0.020  1.523
 PJZ  C1   H1   single  0.970  0.020  1.090
 PJZ  C1   H2   single  0.970  0.020  1.090
 PJZ  C1   H3   single  0.970  0.020  1.090
 PJZ  C2   H4   single  0.970  0.020  1.090
 PJZ  C3   H5   single  0.970  0.020  1.090
 PJZ  C3   H6   single  0.970  0.020  1.090
 PJZ  C12  H7   single  0.970  0.020  1.090
 PJZ  C12  H8   single  0.970  0.020  1.090
 PJZ  C12  H9   single  0.970  0.020  1.090
 PJZ  C13  H10  single  0.970  0.020  1.090
 PJZ  C13  H11  single  0.970  0.020  1.090
 PJZ  C14  H12  single  0.930  0.020  1.080
 PJZ  C15  H13  single  0.930  0.020  1.080
 PJZ  C16  H14  single  0.930  0.020  1.080
 PJZ  C17  H15  single  0.930  0.020  1.080
 PJZ  C18  H16  single  0.930  0.020  1.080
 PJZ  C19  H17  single  0.930  0.020  1.080
 PJZ  C20  H18  single  0.930  0.020  1.080
 PJZ  C21  H19  single  0.930  0.020  1.080
 PJZ  C22  H20  single  0.930  0.020  1.080
 PJZ  C23  H21  single  0.930  0.020  1.080
 PJZ  C24  H22  single  0.970  0.020  1.090
 PJZ  C24  H23  single  0.970  0.020  1.090
 PJZ  C25  H24  single  0.970  0.020  1.090
 PJZ  C25  H25  single  0.970  0.020  1.090
 PJZ  C35  H26  single  0.970  0.020  1.090
 PJZ  C35  H27  single  0.970  0.020  1.090
 PJZ  C35  H28  single  0.970  0.020  1.090
 PJZ  C36  H29  single  0.970  0.020  1.090
 PJZ  C37  H30  single  0.970  0.020  1.090
 PJZ  C38  H31  single  0.970  0.020  1.090
 PJZ  C39  H32  single  0.970  0.020  1.090
 PJZ  C40  H33  single  0.970  0.020  1.090
 PJZ  C41  H34  single  0.970  0.020  1.090
 PJZ  C42  H35  single  0.970  0.020  1.090
 PJZ  C43  H36  single  0.970  0.020  1.090
 PJZ  C44  H37  single  0.970  0.020  1.090
 PJZ  C44  H38  single  0.970  0.020  1.090
 PJZ  C45  H39  single  0.970  0.020  1.090
 PJZ  C45  H40  single  0.970  0.020  1.090
 PJZ  C36  H41  single  0.970  0.020  1.090
 PJZ  C37  H42  single  0.970  0.020  1.090
 PJZ  C38  H43  single  0.970  0.020  1.090
 PJZ  C39  H44  single  0.970  0.020  1.090
 PJZ  C40  H45  single  0.970  0.020  1.090
 PJZ  C41  H46  single  0.970  0.020  1.090
 PJZ  C42  H47  single  0.970  0.020  1.090
 PJZ  C43  H48  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 PJZ  H3   C1   H2   108.14  3.000
 PJZ  H3   C1   H1   108.44  3.000
 PJZ  H2   C1   H1   107.61  3.000
 PJZ  H3   C1   C2   111.87  3.000
 PJZ  H2   C1   C2   109.69  3.000
 PJZ  H1   C1   C2   110.94  3.000
 PJZ  H4   C2   C3   106.16  3.000
 PJZ  H4   C2   O2   109.54  3.000
 PJZ  C3   C2   O2   106.70  3.000
 PJZ  H4   C2   C1   109.59  3.000
 PJZ  O2   C2   C1   110.65  3.000
 PJZ  C3   C2   C1   114.02  3.000
 PJZ  C46  O2   C2   119.13  3.000
 PJZ  H6   C3   H5   107.97  3.000
 PJZ  H6   C3   O3   110.48  3.000
 PJZ  H5   C3   O3   110.55  3.000
 PJZ  H6   C3   C2   110.29  3.000
 PJZ  H5   C3   C2   108.71  3.000
 PJZ  O3   C3   C2   108.84  3.000
 PJZ  C26  O3   C3   117.78  3.000
 PJZ  H9   C12  H8   107.68  3.000
 PJZ  H9   C12  H7   107.93  3.000
 PJZ  H8   C12  H7   107.77  3.000
 PJZ  H9   C12  C13  110.94  3.000
 PJZ  H8   C12  C13  111.34  3.000
 PJZ  H7   C12  C13  111.02  3.000
 PJZ  H11  C13  H10  106.67  3.000
 PJZ  H11  C13  C14  109.07  3.000
 PJZ  H10  C13  C14  110.12  3.000
 PJZ  H11  C13  C12  108.75  3.000
 PJZ  H10  C13  C12  109.86  3.000
 PJZ  C14  C13  C12  112.19  3.000
 PJZ  H12  C14  C15  118.64  3.000
 PJZ  H12  C14  C13  116.22  3.000
 PJZ  C15  C14  C13  125.13  3.000
 PJZ  H13  C15  C16  117.06  3.000
 PJZ  H13  C15  C14  119.20  3.000
 PJZ  C16  C15  C14  123.75  3.000
 PJZ  H14  C16  C17  118.89  3.000
 PJZ  H14  C16  C15  116.97  3.000
 PJZ  C17  C16  C15  124.14  3.000
 PJZ  H15  C17  C18  117.26  3.000
 PJZ  H15  C17  C16  119.10  3.000
 PJZ  C18  C17  C16  123.64  3.000
 PJZ  H16  C18  C19  118.84  3.000
 PJZ  H16  C18  C17  117.05  3.000
 PJZ  C19  C18  C17  124.11  3.000
 PJZ  H17  C19  C20  117.30  3.000
 PJZ  H17  C19  C18  119.09  3.000
 PJZ  C20  C19  C18  123.61  3.000
 PJZ  H18  C20  C21  118.85  3.000
 PJZ  H18  C20  C19  117.02  3.000
 PJZ  C21  C20  C19  124.13  3.000
 PJZ  H19  C21  C22  117.24  3.000
 PJZ  H19  C21  C20  119.18  3.000
 PJZ  C22  C21  C20  123.58  3.000
 PJZ  H20  C22  C23  118.94  3.000
 PJZ  H20  C22  C21  116.82  3.000
 PJZ  C23  C22  C21  124.23  3.000
 PJZ  H21  C23  C24  116.77  3.000
 PJZ  H21  C23  C22  119.02  3.000
 PJZ  C24  C23  C22  124.21  3.000
 PJZ  H23  C24  H22  106.97  3.000
 PJZ  H23  C24  C25  109.94  3.000
 PJZ  H22  C24  C25  109.24  3.000
 PJZ  H23  C24  C23  109.80  3.000
 PJZ  H22  C24  C23  109.44  3.000
 PJZ  C25  C24  C23  111.35  3.000
 PJZ  H25  C25  H24  105.61  3.000
 PJZ  H25  C25  C26  108.18  3.000
 PJZ  H24  C25  C26  108.53  3.000
 PJZ  H25  C25  C24  110.83  3.000
 PJZ  H24  C25  C24  110.36  3.000
 PJZ  C26  C25  C24  113.02  3.000
 PJZ  O28  C26  C25  125.27  3.000
 PJZ  C25  C26  O3   111.52  3.000
 PJZ  O28  C26  O3   123.22  3.000
 PJZ  H28  C35  H27  107.62  3.000
 PJZ  H28  C35  H26  107.49  3.000
 PJZ  H27  C35  H26  107.57  3.000
 PJZ  H28  C35  C36  111.13  3.000
 PJZ  H27  C35  C36  111.67  3.000
 PJZ  H26  C35  C36  111.16  3.000
 PJZ  H41  C36  H29  106.01  3.000
 PJZ  H41  C36  C37  109.27  3.000
 PJZ  H29  C36  C37  109.31  3.000
 PJZ  H41  C36  C35  109.62  3.000
 PJZ  H29  C36  C35  109.58  3.000
 PJZ  C37  C36  C35  112.83  3.000
 PJZ  H42  C37  H30  105.92  3.000
 PJZ  H42  C37  C38  109.36  3.000
 PJZ  H30  C37  C38  109.32  3.000
 PJZ  H42  C37  C36  109.30  3.000
 PJZ  H30  C37  C36  109.24  3.000
 PJZ  C38  C37  C36  113.42  3.000
 PJZ  H43  C38  H31  105.98  3.000
 PJZ  H43  C38  C39  109.34  3.000
 PJZ  H31  C38  C39  109.37  3.000
 PJZ  H43  C38  C37  109.34  3.000
 PJZ  H31  C38  C37  109.34  3.000
 PJZ  C39  C38  C37  113.22  3.000
 PJZ  H44  C39  H32  105.96  3.000
 PJZ  H44  C39  C40  109.36  3.000
 PJZ  H32  C39  C40  109.25  3.000
 PJZ  H44  C39  C38  109.36  3.000
 PJZ  H32  C39  C38  109.28  3.000
 PJZ  C40  C39  C38  113.36  3.000
 PJZ  H45  C40  H33  105.99  3.000
 PJZ  H45  C40  C41  109.30  3.000
 PJZ  H33  C40  C41  109.43  3.000
 PJZ  H45  C40  C39  109.31  3.000
 PJZ  H33  C40  C39  109.37  3.000
 PJZ  C41  C40  C39  113.18  3.000
 PJZ  H46  C41  H34  105.98  3.000
 PJZ  H46  C41  C42  109.42  3.000
 PJZ  H34  C41  C42  109.20  3.000
 PJZ  H46  C41  C40  109.40  3.000
 PJZ  H34  C41  C40  109.23  3.000
 PJZ  C42  C41  C40  113.34  3.000
 PJZ  H47  C42  H35  106.04  3.000
 PJZ  H47  C42  C43  109.22  3.000
 PJZ  H35  C42  C43  109.51  3.000
 PJZ  H47  C42  C41  109.29  3.000
 PJZ  H35  C42  C41  109.47  3.000
 PJZ  C43  C42  C41  113.07  3.000
 PJZ  H48  C43  H36  106.04  3.000
 PJZ  H48  C43  C44  109.61  3.000
 PJZ  H36  C43  C44  109.31  3.000
 PJZ  H48  C43  C42  109.51  3.000
 PJZ  H36  C43  C42  109.17  3.000
 PJZ  C44  C43  C42  112.96  3.000
 PJZ  H38  C44  H37  106.46  3.000
 PJZ  H38  C44  C45  109.64  3.000
 PJZ  H37  C44  C45  110.04  3.000
 PJZ  H38  C44  C43  109.19  3.000
 PJZ  H37  C44  C43  109.60  3.000
 PJZ  C45  C44  C43  111.76  3.000
 PJZ  H40  C45  H39  105.50  3.000
 PJZ  H40  C45  C46  107.63  3.000
 PJZ  H39  C45  C46  108.72  3.000
 PJZ  H40  C45  C44  110.31  3.000
 PJZ  H39  C45  C44  110.55  3.000
 PJZ  C46  C45  C44  113.76  3.000
 PJZ  O47  C46  C45  125.11  3.000
 PJZ  C45  C46  O2   111.24  3.000
 PJZ  O47  C46  O2   123.65  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
 PJZ  Var_01  C16  C15  C14  C13  -179.69   0.0  2
 PJZ  Var_02  C18  C17  C16  C15   179.37   0.0  2
 PJZ  Var_03  C20  C19  C18  C17   179.38   0.0  2
 PJZ  Var_04  C22  C21  C20  C19   179.53   0.0  2
 PJZ  Var_05  C24  C23  C22  C21  -179.77   0.0  2
 PJZ  Var_06  O47  C46  O2   C2      0.84  30.0  3
 PJZ  Var_07  C44  C45  C46  O2    167.01  30.0  3
 PJZ  Var_08  O28  C26  O3   C3      0.47  30.0  2
 PJZ  Var_09  C24  C25  C26  O3    177.82  30.0  3
 PJZ  Var_10  C15  C14  C13  C12   115.23  30.0  1
 PJZ  Var_11  C17  C16  C15  C14   179.64  30.0  1
 PJZ  Var_12  C19  C18  C17  C16   179.75  30.0  1
 PJZ  Var_13  C21  C20  C19  C18   179.73  30.0  1
 PJZ  Var_14  C23  C22  C21  C20   179.34  30.0  1
 PJZ  Var_15  C25  C24  C23  C22   111.85  30.0  1
 PJZ  Var_16  C26  C25  C24  C23   178.65  30.0  3
 PJZ  Var_17  C38  C37  C36  C35  -179.84  30.0  1
 PJZ  Var_18  C39  C38  C37  C36  -179.53  30.0  1
 PJZ  Var_19  C40  C39  C38  C37  -179.78  30.0  1
 PJZ  Var_20  C41  C40  C39  C38   179.42  30.0  1
 PJZ  Var_21  C42  C41  C40  C39  -179.43  30.0  1
 PJZ  Var_22  C43  C42  C41  C40   178.59  30.0  1
 PJZ  Var_23  C44  C43  C42  C41  -178.97  30.0  1
 PJZ  Var_24  C45  C44  C43  C42   177.48  30.0  1
 PJZ  Var_25  C46  C45  C44  C43  -177.96  30.0  1
 PJZ  Var_26  H7   C12  C13  C14   -63.39  30.0  3
 PJZ  Var_27  H5   C3   O3   C26    58.99  30.0  3
 PJZ  Var_28  H26  C35  C36  C37    61.00  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
 PJZ  chir_01  C2  C3  C1  O2  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 PJZ  plan-1  O3   0.020
 PJZ  plan-1  C25  0.020
 PJZ  plan-1  C26  0.020
 PJZ  plan-1  O28  0.020
 PJZ  plan-2  C21  0.020
 PJZ  plan-2  C22  0.020
 PJZ  plan-2  C23  0.020
 PJZ  plan-2  C24  0.020
 PJZ  plan-2  H20  0.020
 PJZ  plan-2  H21  0.020
 PJZ  plan-3  C19  0.020
 PJZ  plan-3  C20  0.020
 PJZ  plan-3  C21  0.020
 PJZ  plan-3  C22  0.020
 PJZ  plan-3  H18  0.020
 PJZ  plan-3  H19  0.020
 PJZ  plan-4  O2   0.020
 PJZ  plan-4  C45  0.020
 PJZ  plan-4  C46  0.020
 PJZ  plan-4  O47  0.020
 PJZ  plan-5  C17  0.020
 PJZ  plan-5  C18  0.020
 PJZ  plan-5  C19  0.020
 PJZ  plan-5  C20  0.020
 PJZ  plan-5  H16  0.020
 PJZ  plan-5  H17  0.020
 PJZ  plan-6  C15  0.020
 PJZ  plan-6  C16  0.020
 PJZ  plan-6  C17  0.020
 PJZ  plan-6  C18  0.020
 PJZ  plan-6  H14  0.020
 PJZ  plan-6  H15  0.020
 PJZ  plan-7  C13  0.020
 PJZ  plan-7  C14  0.020
 PJZ  plan-7  C15  0.020
 PJZ  plan-7  C16  0.020
 PJZ  plan-7  H12  0.020
 PJZ  plan-7  H13  0.020

