# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 04:24:50 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: [(3~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CCO[P](O)(O)=O)CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CC\C=C(C)/CCC=C(C)C
#
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
 KZE  KZE  '[(3~{R},6~{Z},10~{Z},14~{Z},18~{Z})-3,7,11,15,19,23-hexamethyltetracosa-6,10,14,18,22-pentaenyl] dihydrogen phosphate'  ligand  88  35  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KZE
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
 KZE  C06  C  CH1   0  -0.238   2.4464  -0.9457  -0.6420
 KZE  C07  C  CH2   0  -0.395   1.5360  -2.0335  -0.0651
 KZE  C08  C  CH2   0  -0.453   3.9002  -1.2639  -0.2777
 KZE  C09  C  CH2   0  -0.511   0.0473  -1.8248  -0.3449
 KZE  C10  C  CH3   0  -0.685   2.0342   0.4499  -0.1775
 KZE  C11  C  CH2   0  -0.161   4.8985  -0.4150  -1.0346
 KZE  C12  C  C1    0  -0.252  -0.7972  -2.9852   0.0897
 KZE  C13  C  C     0   0.115  -1.4473  -3.0885   1.2509
 KZE  C14  C  CH2   0  -0.506  -1.4265  -2.0038   2.2967
 KZE  C15  C  CH2   0  -0.488  -2.5474  -0.9767   2.0775
 KZE  C16  C  CH3   0  -0.716  -2.3004  -4.2791   1.5738
 KZE  C17  C  C1    0  -0.255  -2.5973   0.0768   3.1400
 KZE  C18  C  C     0   0.115  -2.0314   1.2836   3.0707
 KZE  C19  C  CH2   0  -0.513  -1.2486   1.7544   1.8722
 KZE  C20  C  CH2   0  -0.494  -2.1234   2.4769   0.8351
 KZE  C21  C  C1    0  -0.264  -1.3106   3.1549  -0.2255
 KZE  C22  C  C     0   0.122  -1.0450   2.6818  -1.4453
 KZE  C23  C  CH3   0  -0.716  -2.1692   2.2834   4.1802
 KZE  C24  C  CH2   0  -0.515  -1.5662   1.3610  -1.9505
 KZE  C25  C  CH2   0  -0.490  -2.9767   1.4552  -2.5561
 KZE  C26  C  CH3   0  -0.721  -0.2137   3.4593  -2.4216
 KZE  C27  C  C1    0  -0.283  -3.3667   0.1870  -3.2588
 KZE  C28  C  C     0   0.132  -3.9114  -0.8919  -2.6921
 KZE  C29  C  CH2   0  -0.504  -4.2577  -0.9622  -1.2310
 KZE  C30  C  CH3   0  -0.716  -4.2297  -2.1203  -3.4931
 KZE  O02  O  O2    0  -0.592   6.2223  -0.8135  -0.6340
 KZE  O03  O  OH1   0  -0.744   7.5998  -0.7406  -2.8014
 KZE  O04  O  O     0  -0.714   7.5010   1.3368  -1.3984
 KZE  O05  O  OH1   0  -0.733   8.5966  -0.8448  -0.4226
 KZE  P01  P  P     0   1.454   7.4885  -0.1366  -1.3247
 KZE  H1   H  HCH1  0   0.218   2.3523  -0.9824  -1.7353
 KZE  H2   H  HCH2  0   0.226   1.8445  -3.0008  -0.4745
 KZE  H3   H  HCH2  0   0.212   1.6876  -2.0996   1.0187
 KZE  H4   H  HCH2  0   0.229   4.0405  -1.1275   0.7995
 KZE  H5   H  HCH2  0   0.237   4.1011  -2.3164  -0.4979
 KZE  H6   H  HCH2  0   0.229  -0.2890  -0.9089   0.1442
 KZE  H7   H  HCH2  0   0.231  -0.0974  -1.6570  -1.4174
 KZE  H8   H  HCH3  0   0.216   2.0424   0.5177   0.9138
 KZE  H9   H  HCH3  0   0.234   2.6976   1.2257  -0.5610
 KZE  H10  H  HCH3  0   0.249   1.0296   0.7072  -0.5137
 KZE  H11  H  HCH2  0   0.231   4.7742  -0.5617  -2.1117
 KZE  H12  H  HCH2  0   0.236   4.7645   0.6469  -0.8211
 KZE  H13  H  H     0   0.217  -0.8704  -3.8094  -0.6157
 KZE  H14  H  HCH2  0   0.237  -1.5398  -2.4499   3.2895
 KZE  H15  H  HCH2  0   0.232  -0.4655  -1.4841   2.3117
 KZE  H16  H  HCH2  0   0.228  -2.4271  -0.5330   1.0883
 KZE  H17  H  HCH2  0   0.247  -3.5101  -1.4928   2.0378
 KZE  H18  H  HCH3  0   0.230  -1.9485  -4.7841   2.4771
 KZE  H19  H  HCH3  0   0.229  -3.3332  -3.9776   1.7721
 KZE  H20  H  HCH3  0   0.234  -2.3173  -5.0065   0.7626
 KZE  H21  H  H     0   0.216  -3.1353  -0.1874   4.0473
 KZE  H22  H  HCH2  0   0.238  -0.4580   2.4340   2.2056
 KZE  H23  H  HCH2  0   0.239  -0.7364   0.9237   1.3805
 KZE  H24  H  HCH2  0   0.234  -2.8225   1.7609   0.3963
 KZE  H25  H  HCH2  0   0.238  -2.7416   3.2221   1.3452
 KZE  H26  H  H     0   0.222  -0.8838   4.1155   0.0537
 KZE  H27  H  HCH3  0   0.231  -1.1916   2.5684   4.5776
 KZE  H28  H  HCH3  0   0.231  -2.6372   3.2051   3.8226
 KZE  H29  H  HCH3  0   0.235  -2.7738   1.9041   5.0040
 KZE  H30  H  HCH2  0   0.241  -0.8856   0.9721  -2.7136
 KZE  H31  H  HCH2  0   0.235  -1.5754   0.6096  -1.1564
 KZE  H32  H  HCH2  0   0.231  -3.6892   1.7092  -1.7660
 KZE  H33  H  HCH2  0   0.241  -3.0090   2.2836  -3.2686
 KZE  H34  H  HCH3  0   0.232   0.6992   2.9155  -2.6785
 KZE  H35  H  HCH3  0   0.232  -0.7512   3.6175  -3.3605
 KZE  H36  H  HCH3  0   0.235   0.0735   4.4355  -2.0320
 KZE  H37  H  H     0   0.221  -3.1332   0.1451  -4.3198
 KZE  H38  H  HCH2  0   0.239  -3.9626  -1.9395  -0.8339
 KZE  H39  H  HCH2  0   0.236  -3.6881  -0.2306  -0.6541
 KZE  H41  H  HCH3  0   0.231  -3.6806  -2.9857  -3.1127
 KZE  H42  H  HCH3  0   0.231  -5.2904  -2.3773  -3.4284
 KZE  H43  H  HCH3  0   0.236  -3.9810  -1.9976  -4.5471
 KZE  H44  H  HOH1  0   0.495   7.6373  -1.7047  -2.8590
 KZE  H45  H  HOH1  0   0.503   9.4940  -0.5194  -0.5729
 KZE  C31  C  CH2   0  -0.491  -5.7546  -0.7360  -0.9605
 KZE  C32  C  C1    0  -0.262  -6.1003  -0.9751   0.4779
 KZE  C33  C  C     0   0.106  -6.1213  -0.0720   1.4607
 KZE  H40  H  HCH2  0   0.233  -6.0215   0.2756  -1.2766
 KZE  H46  H  HCH2  0   0.234  -6.3415  -1.4137  -1.5867
 KZE  H47  H  H     0   0.217  -6.3042  -2.0100   0.7426
 KZE  C35  C  CH3   0  -0.731  -5.8163   1.3843   1.2772
 KZE  C34  C  CH3   0  -0.712  -6.4314  -0.4714   2.8730
 KZE  H48  H  HCH3  0   0.233  -5.5547   1.6476   0.2535
 KZE  H49  H  HCH3  0   0.234  -6.6660   2.0026   1.5792
 KZE  H50  H  HCH3  0   0.244  -4.9765   1.6733   1.9150
 KZE  H51  H  HCH3  0   0.231  -5.5807  -0.2646   3.5282
 KZE  H52  H  HCH3  0   0.230  -7.2746   0.1001   3.2696
 KZE  H53  H  HCH3  0   0.234  -6.6692  -1.5317   2.9564

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
 KZE  O04  P01  double  1.475  0.020  1.475
 KZE  O05  P01  single  1.595  0.020  1.595
 KZE  P01  O03  single  1.599  0.020  1.599
 KZE  P01  O02  single  1.593  0.020  1.593
 KZE  O02  C11  single  1.439  0.020  1.439
 KZE  C11  C08  single  1.513  0.020  1.513
 KZE  C10  C06  single  1.528  0.020  1.528
 KZE  C08  C06  single  1.532  0.020  1.532
 KZE  C06  C07  single  1.531  0.020  1.531
 KZE  C07  C09  single  1.529  0.020  1.529
 KZE  C09  C12  single  1.500  0.020  1.500
 KZE  C23  C18  single  1.500  0.020  1.500
 KZE  C12  C13  double  1.335  0.020  1.335
 KZE  C17  C18  double  1.335  0.020  1.335
 KZE  C17  C15  single  1.497  0.020  1.497
 KZE  C18  C19  single  1.507  0.020  1.507
 KZE  C14  C13  single  1.507  0.020  1.507
 KZE  C14  C15  single  1.536  0.020  1.536
 KZE  C13  C16  single  1.500  0.020  1.500
 KZE  C19  C20  single  1.537  0.020  1.537
 KZE  C20  C21  single  1.498  0.020  1.498
 KZE  C30  C28  single  1.501  0.020  1.501
 KZE  C21  C22  double  1.335  0.020  1.335
 KZE  C27  C28  double  1.335  0.020  1.335
 KZE  C27  C25  single  1.501  0.020  1.501
 KZE  C28  C29  single  1.503  0.020  1.503
 KZE  C24  C22  single  1.507  0.020  1.507
 KZE  C24  C25  single  1.538  0.020  1.538
 KZE  C22  C26  single  1.500  0.020  1.500
 KZE  C06  H1   single  0.970  0.020  1.090
 KZE  C07  H2   single  0.970  0.020  1.090
 KZE  C07  H3   single  0.970  0.020  1.090
 KZE  C08  H4   single  0.970  0.020  1.090
 KZE  C08  H5   single  0.970  0.020  1.090
 KZE  C09  H6   single  0.970  0.020  1.090
 KZE  C09  H7   single  0.970  0.020  1.090
 KZE  C10  H8   single  0.970  0.020  1.090
 KZE  C10  H9   single  0.970  0.020  1.090
 KZE  C10  H10  single  0.970  0.020  1.090
 KZE  C11  H11  single  0.970  0.020  1.090
 KZE  C11  H12  single  0.970  0.020  1.090
 KZE  C12  H13  single  0.930  0.020  1.080
 KZE  C14  H14  single  0.970  0.020  1.090
 KZE  C14  H15  single  0.970  0.020  1.090
 KZE  C15  H16  single  0.970  0.020  1.090
 KZE  C15  H17  single  0.970  0.020  1.090
 KZE  C16  H18  single  0.970  0.020  1.090
 KZE  C16  H19  single  0.970  0.020  1.090
 KZE  C16  H20  single  0.970  0.020  1.090
 KZE  C17  H21  single  0.930  0.020  1.080
 KZE  C19  H22  single  0.970  0.020  1.090
 KZE  C19  H23  single  0.970  0.020  1.090
 KZE  C20  H24  single  0.970  0.020  1.090
 KZE  C20  H25  single  0.970  0.020  1.090
 KZE  C21  H26  single  0.930  0.020  1.080
 KZE  C23  H27  single  0.970  0.020  1.090
 KZE  C23  H28  single  0.970  0.020  1.090
 KZE  C23  H29  single  0.970  0.020  1.090
 KZE  C24  H30  single  0.970  0.020  1.090
 KZE  C24  H31  single  0.970  0.020  1.090
 KZE  C25  H32  single  0.970  0.020  1.090
 KZE  C25  H33  single  0.970  0.020  1.090
 KZE  C26  H34  single  0.970  0.020  1.090
 KZE  C26  H35  single  0.970  0.020  1.090
 KZE  C26  H36  single  0.970  0.020  1.090
 KZE  C27  H37  single  0.930  0.020  1.080
 KZE  C29  H38  single  0.970  0.020  1.090
 KZE  C29  H39  single  0.970  0.020  1.090
 KZE  C30  H41  single  0.970  0.020  1.090
 KZE  C30  H42  single  0.970  0.020  1.090
 KZE  C30  H43  single  0.970  0.020  1.090
 KZE  O03  H44  single  0.850  0.020  0.980
 KZE  O05  H45  single  0.850  0.020  0.980
 KZE  C29  C31  single  1.538  0.020  1.538
 KZE  C31  C32  single  1.499  0.020  1.499
 KZE  C32  C33  double  1.335  0.020  1.335
 KZE  C31  H40  single  0.970  0.020  1.090
 KZE  C31  H46  single  0.970  0.020  1.090
 KZE  C32  H47  single  0.930  0.020  1.080
 KZE  C33  C35  single  1.499  0.020  1.499
 KZE  C33  C34  single  1.500  0.020  1.500
 KZE  C35  H48  single  0.970  0.020  1.090
 KZE  C35  H49  single  0.970  0.020  1.090
 KZE  C35  H50  single  0.970  0.020  1.090
 KZE  C34  H51  single  0.970  0.020  1.090
 KZE  C34  H52  single  0.970  0.020  1.090
 KZE  C34  H53  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
 KZE  H1   C06  C10  108.08  3.000
 KZE  H1   C06  C08  108.13  3.000
 KZE  C10  C06  C08  111.93  3.000
 KZE  H1   C06  C07  107.48  3.000
 KZE  C08  C06  C07  109.09  3.000
 KZE  C10  C06  C07  111.97  3.000
 KZE  H3   C07  H2   106.11  3.000
 KZE  H3   C07  C09  108.89  3.000
 KZE  H2   C07  C09  109.06  3.000
 KZE  H3   C07  C06  109.45  3.000
 KZE  H2   C07  C06  108.62  3.000
 KZE  C09  C07  C06  114.39  3.000
 KZE  H5   C08  H4   107.12  3.000
 KZE  H5   C08  C11  108.54  3.000
 KZE  H4   C08  C11  109.73  3.000
 KZE  H5   C08  C06  109.04  3.000
 KZE  H4   C08  C06  109.25  3.000
 KZE  C11  C08  C06  112.99  3.000
 KZE  H7   C09  H6   105.64  3.000
 KZE  H7   C09  C12  109.15  3.000
 KZE  H6   C09  C12  110.24  3.000
 KZE  H7   C09  C07  109.19  3.000
 KZE  H6   C09  C07  109.43  3.000
 KZE  C12  C09  C07  112.93  3.000
 KZE  H10  C10  H9   106.51  3.000
 KZE  H10  C10  H8   107.46  3.000
 KZE  H9   C10  H8   107.60  3.000
 KZE  H10  C10  C06  111.75  3.000
 KZE  H9   C10  C06  112.26  3.000
 KZE  H8   C10  C06  110.99  3.000
 KZE  H12  C11  H11  108.00  3.000
 KZE  H12  C11  O02  109.14  3.000
 KZE  H11  C11  O02  109.96  3.000
 KZE  H12  C11  C08  111.53  3.000
 KZE  H11  C11  C08  110.01  3.000
 KZE  O02  C11  C08  108.19  3.000
 KZE  H13  C12  C13  118.23  3.000
 KZE  H13  C12  C09  115.88  3.000
 KZE  C13  C12  C09  125.89  3.000
 KZE  C16  C13  C14  115.45  3.000
 KZE  C16  C13  C12  121.72  3.000
 KZE  C14  C13  C12  122.78  3.000
 KZE  H15  C14  H14  105.82  3.000
 KZE  H15  C14  C15  109.01  3.000
 KZE  H14  C14  C15  109.06  3.000
 KZE  H15  C14  C13  111.35  3.000
 KZE  H14  C14  C13  109.55  3.000
 KZE  C15  C14  C13  111.85  3.000
 KZE  H17  C15  H16  104.85  3.000
 KZE  H17  C15  C17  109.19  3.000
 KZE  H16  C15  C17  111.17  3.000
 KZE  H17  C15  C14  109.40  3.000
 KZE  H16  C15  C14  108.72  3.000
 KZE  C17  C15  C14  113.18  3.000
 KZE  H20  C16  H19  107.71  3.000
 KZE  H20  C16  H18  108.17  3.000
 KZE  H19  C16  H18  106.35  3.000
 KZE  H20  C16  C13  112.23  3.000
 KZE  H19  C16  C13  110.93  3.000
 KZE  H18  C16  C13  111.20  3.000
 KZE  H21  C17  C18  118.21  3.000
 KZE  H21  C17  C15  115.96  3.000
 KZE  C18  C17  C15  125.82  3.000
 KZE  C23  C18  C19  115.33  3.000
 KZE  C19  C18  C17  122.96  3.000
 KZE  C23  C18  C17  121.69  3.000
 KZE  H23  C19  H22  105.70  3.000
 KZE  H23  C19  C20  108.69  3.000
 KZE  H22  C19  C20  108.95  3.000
 KZE  H23  C19  C18  111.34  3.000
 KZE  H22  C19  C18  109.08  3.000
 KZE  C20  C19  C18  112.82  3.000
 KZE  H25  C20  H24  105.78  3.000
 KZE  H25  C20  C21  109.16  3.000
 KZE  H24  C20  C21  111.06  3.000
 KZE  H25  C20  C19  109.09  3.000
 KZE  H24  C20  C19  109.09  3.000
 KZE  C21  C20  C19  112.43  3.000
 KZE  H26  C21  C22  118.00  3.000
 KZE  H26  C21  C20  115.52  3.000
 KZE  C22  C21  C20  126.46  3.000
 KZE  C26  C22  C24  115.33  3.000
 KZE  C26  C22  C21  121.42  3.000
 KZE  C24  C22  C21  123.23  3.000
 KZE  H29  C23  H28  107.64  3.000
 KZE  H29  C23  H27  108.18  3.000
 KZE  H28  C23  H27  106.37  3.000
 KZE  H29  C23  C18  112.21  3.000
 KZE  H28  C23  C18  111.05  3.000
 KZE  H27  C23  C18  111.13  3.000
 KZE  H31  C24  H30  105.52  3.000
 KZE  H31  C24  C25  108.69  3.000
 KZE  H30  C24  C25  108.52  3.000
 KZE  H31  C24  C22  111.21  3.000
 KZE  H30  C24  C22  109.28  3.000
 KZE  C25  C24  C22  113.30  3.000
 KZE  H33  C25  H32  106.00  3.000
 KZE  H33  C25  C27  109.12  3.000
 KZE  H32  C25  C27  111.41  3.000
 KZE  H33  C25  C24  109.28  3.000
 KZE  H32  C25  C24  109.09  3.000
 KZE  C27  C25  C24  111.77  3.000
 KZE  H36  C26  H35  107.88  3.000
 KZE  H36  C26  H34  108.03  3.000
 KZE  H35  C26  H34  106.31  3.000
 KZE  H36  C26  C22  112.20  3.000
 KZE  H35  C26  C22  111.20  3.000
 KZE  H34  C26  C22  110.98  3.000
 KZE  H37  C27  C28  118.09  3.000
 KZE  H37  C27  C25  115.69  3.000
 KZE  C28  C27  C25  126.16  3.000
 KZE  C30  C28  C29  115.57  3.000
 KZE  C29  C28  C27  122.99  3.000
 KZE  C30  C28  C27  121.44  3.000
 KZE  C31  C29  H39  108.43  3.000
 KZE  C31  C29  H38  109.25  3.000
 KZE  H39  C29  H38  105.41  3.000
 KZE  C31  C29  C28  112.85  3.000
 KZE  H39  C29  C28  111.22  3.000
 KZE  H38  C29  C28  109.39  3.000
 KZE  H43  C30  H42  107.76  3.000
 KZE  H43  C30  H41  108.12  3.000
 KZE  H42  C30  H41  106.30  3.000
 KZE  H43  C30  C28  112.06  3.000
 KZE  H42  C30  C28  111.51  3.000
 KZE  H41  C30  C28  110.84  3.000
 KZE  P01  O02  C11  119.52  3.000
 KZE  H44  O03  P01  115.74  3.000
 KZE  H45  O05  P01  114.07  3.000
 KZE  O05  P01  O04  117.77  3.000
 KZE  O05  P01  O03  107.84  3.000
 KZE  O04  P01  O03  109.29  3.000
 KZE  O03  P01  O02  107.16  3.000
 KZE  O05  P01  O02   96.80  3.000
 KZE  O04  P01  O02  116.91  3.000
 KZE  H46  C31  H40  106.08  3.000
 KZE  H46  C31  C32  109.08  3.000
 KZE  H40  C31  C32  111.65  3.000
 KZE  H46  C31  C29  109.30  3.000
 KZE  H40  C31  C29  108.84  3.000
 KZE  C32  C31  C29  111.71  3.000
 KZE  H47  C32  C33  117.50  3.000
 KZE  H47  C32  C31  115.39  3.000
 KZE  C33  C32  C31  127.03  3.000
 KZE  C34  C33  C35  114.57  3.000
 KZE  C34  C33  C32  121.08  3.000
 KZE  C35  C33  C32  124.33  3.000
 KZE  H50  C35  H49  106.63  3.000
 KZE  H50  C35  H48  107.45  3.000
 KZE  H49  C35  H48  108.03  3.000
 KZE  H50  C35  C33  109.98  3.000
 KZE  H49  C35  C33  110.95  3.000
 KZE  H48  C35  C33  113.50  3.000
 KZE  H53  C34  H52  108.22  3.000
 KZE  H53  C34  H51  107.93  3.000
 KZE  H52  C34  H51  106.49  3.000
 KZE  H53  C34  C33  112.09  3.000
 KZE  H52  C34  C33  111.22  3.000
 KZE  H51  C34  C33  110.66  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
 KZE  Var_01  C14  C13  C12  C09     0.90   0.0  2
 KZE  Var_02  C23  C18  C17  C15   178.45   0.0  2
 KZE  Var_03  C24  C22  C21  C20     1.14   0.0  2
 KZE  Var_04  C30  C28  C27  C25  -178.47   0.0  2
 KZE  Var_05  C35  C33  C32  C31     1.20   0.0  2
 KZE  Var_06  O02  C11  C08  C06  -178.97  30.0  1
 KZE  Var_07  C12  C09  C07  C06   173.17  30.0  3
 KZE  Var_08  C13  C12  C09  C07    95.85  30.0  3
 KZE  Var_09  O04  P01  O02  C11    49.33  30.0  2
 KZE  Var_10  C15  C14  C13  C12    88.39  30.0  1
 KZE  Var_11  C17  C15  C14  C13   177.09  30.0  3
 KZE  Var_12  C18  C17  C15  C14    95.56  30.0  1
 KZE  Var_13  C20  C19  C18  C17    90.57  30.0  3
 KZE  Var_14  C21  C20  C19  C18   169.64  30.0  3
 KZE  Var_15  C22  C21  C20  C19    98.50  30.0  3
 KZE  Var_16  C25  C24  C22  C21    85.44  30.0  1
 KZE  Var_17  C27  C25  C24  C22   170.11  30.0  3
 KZE  Var_18  C28  C27  C25  C24    85.32  30.0  1
 KZE  Var_19  C31  C29  C28  C27   100.55  30.0  3
 KZE  Var_20  C32  C31  C29  C28   173.08  30.0  3
 KZE  Var_21  C33  C32  C31  C29    91.66  30.0  3
 KZE  Var_22  H18  C16  C13  C12   120.94  30.0  3
 KZE  Var_23  H27  C23  C18  C17   120.82  30.0  3
 KZE  Var_24  H34  C26  C22  C21   117.71  30.0  3
 KZE  Var_25  H41  C30  C28  C27   119.86  30.0  3
 KZE  Var_26  H48  C35  C33  C32    -0.92  30.0  3
 KZE  Var_27  H51  C34  C33  C32   117.88  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
 KZE  chir_01  C06  C10  C08  C07  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
 KZE  plan-1  C09  0.020
 KZE  plan-1  C12  0.020
 KZE  plan-1  C13  0.020
 KZE  plan-1  C14  0.020
 KZE  plan-1  C16  0.020
 KZE  plan-1  H13  0.020
 KZE  plan-2  C15  0.020
 KZE  plan-2  C17  0.020
 KZE  plan-2  C18  0.020
 KZE  plan-2  C19  0.020
 KZE  plan-2  C23  0.020
 KZE  plan-2  H21  0.020
 KZE  plan-3  C20  0.020
 KZE  plan-3  C21  0.020
 KZE  plan-3  C22  0.020
 KZE  plan-3  C24  0.020
 KZE  plan-3  C26  0.020
 KZE  plan-3  H26  0.020
 KZE  plan-4  C25  0.020
 KZE  plan-4  C27  0.020
 KZE  plan-4  C28  0.020
 KZE  plan-4  C29  0.020
 KZE  plan-4  C30  0.020
 KZE  plan-4  H37  0.020
 KZE  plan-5  C31  0.020
 KZE  plan-5  C32  0.020
 KZE  plan-5  C33  0.020
 KZE  plan-5  H47  0.020
 KZE  plan-5  C35  0.020
 KZE  plan-5  C34  0.020

