# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 20:08:15 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2
#
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
 DZW  DZW  (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol  ligand  82  34  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DZW
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
 DZW  C1   C  CH3   0  -0.663   10.0143  -3.0556   1.2479
 DZW  C2   C  CH2   0  -0.419    8.6190  -2.5670   1.6120
 DZW  C3   C  CH2   0  -0.406    7.6438  -2.6370   0.4433
 DZW  C4   C  CH2   0  -0.412    6.2440  -2.1448   0.7892
 DZW  C5   C  CH2   0  -0.415    5.2855  -2.1967  -0.3937
 DZW  C6   C  CH2   0  -0.420    3.8870  -1.6936  -0.0620
 DZW  C7   C  CH2   0  -0.560    2.9606  -1.7157  -1.2820
 DZW  C8   C  C     0   0.107    1.5685  -1.2072  -1.0001
 DZW  O9   O  OH1   0  -0.678   -7.8656   1.5481   1.4519
 DZW  C10  C  CT    0   0.201   -8.5078   0.3533   1.0205
 DZW  C11  C  CH3   0  -0.665   -8.7142  -0.4900   2.2729
 DZW  C12  C  CH3   0  -0.664   -9.8622   0.6896   0.3962
 DZW  C13  C  CH2   0  -0.433   -7.6457  -0.3818  -0.0161
 DZW  C14  C  CH2   0  -0.419   -6.2330  -0.7440   0.4267
 DZW  C15  C  CH2   0  -0.415   -5.4412  -1.4231  -0.6847
 DZW  C16  C  CH2   0  -0.410   -4.0263  -1.8013  -0.2665
 DZW  C18  C  CR6   0   0.165   -1.8484  -2.8505  -0.9743
 DZW  C19  C  CR16  0  -0.391   -0.8199  -1.9354  -1.1673
 DZW  C20  C  CR16  0  -0.335   -1.5500  -4.0727  -0.3759
 DZW  C21  C  CR16  0  -0.220   -0.2468  -4.3652   0.0010
 DZW  C22  C  CR16  0  -0.343    0.7700  -3.4458  -0.2074
 DZW  C23  C  CR6   0   0.116    0.4980  -2.2006  -0.7820
 DZW  C24  C  C1    0  -0.319    1.2853   0.1096  -0.9262
 DZW  C25  C  C1    0  -0.295    2.2268   1.1854  -1.1437
 DZW  C26  C  C     0   0.108    1.9457   2.5008  -1.1063
 DZW  C27  C  C     0   0.063    0.6063   3.0701  -0.8696
 DZW  C28  C  C2    0  -0.584   -0.4699   2.7787  -1.5976
 DZW  C29  C  CH1   0  -0.029    0.5509   4.0765   0.2574
 DZW  O30  O  OH1   0  -0.664    0.7839   3.4371   1.4980
 DZW  C31  C  CH2   0  -0.489    1.6269   5.1382   0.0783
 DZW  C32  C  CH1   0   0.071    3.0119   4.5315  -0.0957
 DZW  O33  O  OH1   0  -0.673    3.9158   5.5950  -0.3115
 DZW  C34  C  CH2   0  -0.536    3.0172   3.5433  -1.2664
 DZW  H1   H  HCH3  0   0.216   10.4383  -2.4624   0.4354
 DZW  H2   H  HCH3  0   0.226   10.6971  -2.9900   2.0956
 DZW  H3   H  HCH3  0   0.215    9.9950  -4.0961   0.9185
 DZW  H4   H  HCH2  0   0.210    8.2292  -3.1582   2.4467
 DZW  H5   H  HCH2  0   0.210    8.6752  -1.5356   1.9737
 DZW  H6   H  HCH2  0   0.206    8.0376  -2.0470  -0.3922
 DZW  H7   H  HCH2  0   0.206    7.5860  -3.6695   0.0812
 DZW  H8   H  HCH2  0   0.208    5.8413  -2.7433   1.6140
 DZW  H9   H  HCH2  0   0.207    6.3030  -1.1165   1.1625
 DZW  H10  H  HCH2  0   0.211    5.6945  -1.6011  -1.2178
 DZW  H11  H  HCH2  0   0.212    5.2226  -3.2248  -0.7668
 DZW  H12  H  HCH2  0   0.224    3.4601  -2.2995   0.7434
 DZW  H13  H  HCH2  0   0.224    3.9478  -0.6737   0.3304
 DZW  H14  H  HCH2  0   0.249    3.4152  -1.1196  -2.0780
 DZW  H15  H  HCH2  0   0.245    2.9111  -2.7339  -1.6755
 DZW  H16  H  HOH1  0   0.440   -7.7018   2.0959   0.6768
 DZW  H17  H  HCH3  0   0.230   -9.3593   0.0256   2.9869
 DZW  H18  H  HCH3  0   0.222   -9.1901  -1.4377   2.0187
 DZW  H19  H  HCH3  0   0.233   -7.7708  -0.7135   2.7725
 DZW  H20  H  HCH3  0   0.229  -10.5031   1.2123   1.1086
 DZW  H21  H  HCH3  0   0.224   -9.7399   1.3275  -0.4829
 DZW  H22  H  HCH3  0   0.221  -10.3836  -0.2128   0.0733
 DZW  H23  H  HCH2  0   0.216   -8.1737  -1.2916  -0.3200
 DZW  H24  H  HCH2  0   0.216   -7.5873   0.2403  -0.9186
 DZW  H25  H  HCH2  0   0.212   -5.7034   0.1560   0.7521
 DZW  H26  H  HCH2  0   0.215   -6.2684  -1.4124   1.2921
 DZW  H27  H  HCH2  0   0.211   -5.9744  -2.3222  -1.0132
 DZW  H28  H  HCH2  0   0.211   -5.3951  -0.7617  -1.5568
 DZW  H29  H  HCH2  0   0.219   -3.4801  -0.9030   0.0396
 DZW  H30  H  HCH2  0   0.219   -4.0628  -2.4526   0.6124
 DZW  H31  H  HCH2  0   0.237   -3.7898  -3.4160  -1.6696
 DZW  H32  H  HCH2  0   0.236   -3.2326  -1.8643  -2.2665
 DZW  H33  H  HCR6  0   0.233   -1.0499  -0.9999  -1.6655
 DZW  H34  H  HCR6  0   0.245   -2.3352  -4.8033  -0.2200
 DZW  H35  H  HCR6  0   0.252   -0.0173  -5.3198   0.4574
 DZW  H36  H  HCR6  0   0.250    1.7782  -3.7022   0.0909
 DZW  H37  H  H     0   0.241    0.2787   0.4042  -0.6543
 DZW  H38  H  H     0   0.237    3.2605   0.9150  -1.3337
 DZW  H39  H  H     0   0.248   -0.4324   2.0829  -2.4263
 DZW  H40  H  H     0   0.247   -1.4267   3.2447  -1.3943
 DZW  H41  H  HCH1  0   0.228   -0.4324   4.5651   0.2494
 DZW  H42  H  HOH1  0   0.450    0.1290   2.7401   1.6059
 DZW  H43  H  HCH2  0   0.239    1.3810   5.7314  -0.8079
 DZW  H44  H  HCH2  0   0.252    1.6131   5.8196   0.9335
 DZW  H45  H  HCH1  0   0.208    3.2814   3.9831   0.8165
 DZW  H46  H  HOH1  0   0.450    4.8074   5.2328  -0.3290
 DZW  H47  H  HCH2  0   0.249    3.9988   3.0710  -1.3584
 DZW  H48  H  HCH2  0   0.241    2.8397   4.1112  -2.1881
 DZW  C17  C  CH2   0  -0.508   -3.2537  -2.5073  -1.3818

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
 DZW  C12  C10  single    1.529  0.020  1.529
 DZW  C1   C2   single    1.523  0.020  1.523
 DZW  C10  C11  single    1.524  0.020  1.524
 DZW  C10  O9   single    1.423  0.020  1.423
 DZW  C10  C13  single    1.536  0.020  1.536
 DZW  C2   C3   single    1.524  0.020  1.524
 DZW  C13  C14  single    1.524  0.020  1.524
 DZW  C3   C4   single    1.524  0.020  1.524
 DZW  C14  C15  single    1.524  0.020  1.524
 DZW  C4   C5   single    1.523  0.020  1.523
 DZW  C15  C16  single    1.523  0.020  1.523
 DZW  C5   C6   single    1.523  0.020  1.523
 DZW  C16  C17  single    1.529  0.020  1.529
 DZW  C28  C27  double    1.332  0.020  1.332
 DZW  C6   C7   single    1.532  0.020  1.532
 DZW  C27  C26  single    1.475  0.020  1.475
 DZW  C27  C29  single    1.512  0.020  1.512
 DZW  C34  C26  single    1.503  0.020  1.503
 DZW  C34  C32  single    1.532  0.020  1.532
 DZW  O30  C29  single    1.415  0.020  1.415
 DZW  C17  C18  single    1.503  0.020  1.503
 DZW  C31  C29  single    1.522  0.020  1.522
 DZW  C31  C32  single    1.522  0.020  1.522
 DZW  C26  C25  double    1.346  0.020  1.346
 DZW  C32  O33  single    1.412  0.020  1.412
 DZW  C19  C18  aromatic  1.390  0.020  1.390
 DZW  C19  C23  aromatic  1.398  0.020  1.398
 DZW  C25  C24  single    1.446  0.020  1.446
 DZW  C7   C8   single    1.509  0.020  1.509
 DZW  C18  C20  aromatic  1.393  0.020  1.393
 DZW  C24  C8   double    1.349  0.020  1.349
 DZW  C8   C23  single    1.477  0.020  1.477
 DZW  C23  C22  aromatic  1.398  0.020  1.398
 DZW  C20  C21  aromatic  1.388  0.020  1.388
 DZW  C22  C21  aromatic  1.387  0.020  1.387
 DZW  C1   H1   single    0.970  0.020  1.090
 DZW  C1   H2   single    0.970  0.020  1.090
 DZW  C1   H3   single    0.970  0.020  1.090
 DZW  C2   H4   single    0.970  0.020  1.090
 DZW  C2   H5   single    0.970  0.020  1.090
 DZW  C3   H6   single    0.970  0.020  1.090
 DZW  C3   H7   single    0.970  0.020  1.090
 DZW  C4   H8   single    0.970  0.020  1.090
 DZW  C4   H9   single    0.970  0.020  1.090
 DZW  C5   H10  single    0.970  0.020  1.090
 DZW  C5   H11  single    0.970  0.020  1.090
 DZW  C6   H12  single    0.970  0.020  1.090
 DZW  C6   H13  single    0.970  0.020  1.090
 DZW  C7   H14  single    0.970  0.020  1.090
 DZW  C7   H15  single    0.970  0.020  1.090
 DZW  O9   H16  single    0.850  0.020  0.980
 DZW  C11  H17  single    0.970  0.020  1.090
 DZW  C11  H18  single    0.970  0.020  1.090
 DZW  C11  H19  single    0.970  0.020  1.090
 DZW  C12  H20  single    0.970  0.020  1.090
 DZW  C12  H21  single    0.970  0.020  1.090
 DZW  C12  H22  single    0.970  0.020  1.090
 DZW  C13  H23  single    0.970  0.020  1.090
 DZW  C13  H24  single    0.970  0.020  1.090
 DZW  C14  H25  single    0.970  0.020  1.090
 DZW  C14  H26  single    0.970  0.020  1.090
 DZW  C15  H27  single    0.970  0.020  1.090
 DZW  C15  H28  single    0.970  0.020  1.090
 DZW  C16  H29  single    0.970  0.020  1.090
 DZW  C16  H30  single    0.970  0.020  1.090
 DZW  C17  H31  single    0.970  0.020  1.090
 DZW  C17  H32  single    0.970  0.020  1.090
 DZW  C19  H33  single    0.930  0.020  1.080
 DZW  C20  H34  single    0.930  0.020  1.080
 DZW  C21  H35  single    0.930  0.020  1.080
 DZW  C22  H36  single    0.930  0.020  1.080
 DZW  C24  H37  single    0.930  0.020  1.080
 DZW  C25  H38  single    0.930  0.020  1.080
 DZW  C28  H39  single    0.930  0.020  1.080
 DZW  C28  H40  single    0.930  0.020  1.080
 DZW  C29  H41  single    0.970  0.020  1.090
 DZW  O30  H42  single    0.850  0.020  0.980
 DZW  C31  H43  single    0.970  0.020  1.090
 DZW  C31  H44  single    0.970  0.020  1.090
 DZW  C32  H45  single    0.970  0.020  1.090
 DZW  O33  H46  single    0.850  0.020  0.980
 DZW  C34  H47  single    0.970  0.020  1.090
 DZW  C34  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
 DZW  H3   C1   H2   107.63  3.000
 DZW  H3   C1   H1   107.47  3.000
 DZW  H2   C1   H1   107.62  3.000
 DZW  H3   C1   C2   111.21  3.000
 DZW  H2   C1   C2   111.64  3.000
 DZW  H1   C1   C2   111.07  3.000
 DZW  H5   C2   H4   105.98  3.000
 DZW  H5   C2   C3   109.25  3.000
 DZW  H4   C2   C3   109.40  3.000
 DZW  H5   C2   C1   109.53  3.000
 DZW  H4   C2   C1   109.60  3.000
 DZW  C3   C2   C1   112.86  3.000
 DZW  H7   C3   H6   105.92  3.000
 DZW  H7   C3   C4   109.33  3.000
 DZW  H6   C3   C4   109.22  3.000
 DZW  H7   C3   C2   109.30  3.000
 DZW  H6   C3   C2   109.27  3.000
 DZW  C4   C3   C2   113.52  3.000
 DZW  H9   C4   H8   106.02  3.000
 DZW  H9   C4   C5   109.30  3.000
 DZW  H8   C4   C5   109.55  3.000
 DZW  H9   C4   C3   109.34  3.000
 DZW  H8   C4   C3   109.40  3.000
 DZW  C5   C4   C3   113.00  3.000
 DZW  H11  C5   H10  105.99  3.000
 DZW  H11  C5   C6   109.36  3.000
 DZW  H10  C5   C6   109.08  3.000
 DZW  H11  C5   C4   109.43  3.000
 DZW  H10  C5   C4   109.30  3.000
 DZW  C6   C5   C4   113.42  3.000
 DZW  H13  C6   H12  105.89  3.000
 DZW  H13  C6   C7   109.43  3.000
 DZW  H12  C6   C7   110.01  3.000
 DZW  H13  C6   C5   109.57  3.000
 DZW  H12  C6   C5   109.61  3.000
 DZW  C7   C6   C5   112.15  3.000
 DZW  H15  C7   H14  105.35  3.000
 DZW  H15  C7   C8   109.85  3.000
 DZW  H14  C7   C8   109.63  3.000
 DZW  H15  C7   C6   109.13  3.000
 DZW  H14  C7   C6   108.69  3.000
 DZW  C8   C7   C6   113.85  3.000
 DZW  C24  C8   C23  119.76  3.000
 DZW  C23  C8   C7   118.02  3.000
 DZW  C24  C8   C7   122.21  3.000
 DZW  H16  O9   C10  108.07  3.000
 DZW  C13  C10  C12  109.09  3.000
 DZW  C13  C10  C11  111.46  3.000
 DZW  C12  C10  C11  109.72  3.000
 DZW  C13  C10  O9   110.68  3.000
 DZW  C11  C10  O9   106.05  3.000
 DZW  C12  C10  O9   109.81  3.000
 DZW  H19  C11  H18  107.83  3.000
 DZW  H19  C11  H17  107.96  3.000
 DZW  H18  C11  H17  107.76  3.000
 DZW  H19  C11  C10  111.89  3.000
 DZW  H18  C11  C10  110.39  3.000
 DZW  H17  C11  C10  110.87  3.000
 DZW  H22  C12  H21  107.35  3.000
 DZW  H22  C12  H20  107.97  3.000
 DZW  H21  C12  H20  108.12  3.000
 DZW  H22  C12  C10  111.24  3.000
 DZW  H21  C12  C10  110.96  3.000
 DZW  H20  C12  C10  111.04  3.000
 DZW  H24  C13  H23  105.56  3.000
 DZW  H24  C13  C14  108.91  3.000
 DZW  H23  C13  C14  109.28  3.000
 DZW  H24  C13  C10  108.27  3.000
 DZW  H23  C13  C10  108.33  3.000
 DZW  C14  C13  C10  115.98  3.000
 DZW  H26  C14  H25  106.44  3.000
 DZW  H26  C14  C15  108.75  3.000
 DZW  H25  C14  C15  109.39  3.000
 DZW  H26  C14  C13  110.18  3.000
 DZW  H25  C14  C13  109.85  3.000
 DZW  C15  C14  C13  112.06  3.000
 DZW  H28  C15  H27  106.10  3.000
 DZW  H28  C15  C16  109.23  3.000
 DZW  H27  C15  C16  109.31  3.000
 DZW  H28  C15  C14  109.47  3.000
 DZW  H27  C15  C14  109.35  3.000
 DZW  C16  C15  C14  113.14  3.000
 DZW  H30  C16  H29  106.27  3.000
 DZW  H30  C16  C17  109.13  3.000
 DZW  H29  C16  C17  109.31  3.000
 DZW  H30  C16  C15  109.71  3.000
 DZW  H29  C16  C15  109.66  3.000
 DZW  C17  C16  C15  112.56  3.000
 DZW  C20  C18  C19  118.59  3.000
 DZW  C20  C18  C17  121.14  3.000
 DZW  C19  C18  C17  120.26  3.000
 DZW  H33  C19  C23  119.34  3.000
 DZW  H33  C19  C18  118.34  3.000
 DZW  C23  C19  C18  122.29  3.000
 DZW  H34  C20  C21  119.95  3.000
 DZW  H34  C20  C18  119.86  3.000
 DZW  C21  C20  C18  120.18  3.000
 DZW  H35  C21  C22  119.50  3.000
 DZW  H35  C21  C20  119.96  3.000
 DZW  C22  C21  C20  120.53  3.000
 DZW  H36  C22  C23  120.37  3.000
 DZW  H36  C22  C21  118.98  3.000
 DZW  C23  C22  C21  120.64  3.000
 DZW  C22  C23  C19  117.74  3.000
 DZW  C22  C23  C8   121.25  3.000
 DZW  C19  C23  C8   120.99  3.000
 DZW  H37  C24  C25  116.12  3.000
 DZW  H37  C24  C8   118.31  3.000
 DZW  C25  C24  C8   125.54  3.000
 DZW  H38  C25  C26  116.57  3.000
 DZW  H38  C25  C24  117.46  3.000
 DZW  C26  C25  C24  125.95  3.000
 DZW  C34  C26  C27  113.37  3.000
 DZW  C34  C26  C25  121.74  3.000
 DZW  C27  C26  C25  124.86  3.000
 DZW  C29  C27  C28  121.57  3.000
 DZW  C29  C27  C26  114.20  3.000
 DZW  C28  C27  C26  124.19  3.000
 DZW  H40  C28  H39  116.78  3.000
 DZW  H40  C28  C27  121.14  3.000
 DZW  H39  C28  C27  122.08  3.000
 DZW  H41  C29  C31  108.77  3.000
 DZW  H41  C29  O30  110.79  3.000
 DZW  C31  C29  O30  107.57  3.000
 DZW  H41  C29  C27  108.88  3.000
 DZW  C31  C29  C27  110.53  3.000
 DZW  O30  C29  C27  110.29  3.000
 DZW  H42  O30  C29  108.27  3.000
 DZW  H44  C31  H43  107.02  3.000
 DZW  H44  C31  C32  110.44  3.000
 DZW  H43  C31  C32  109.15  3.000
 DZW  H44  C31  C29  109.49  3.000
 DZW  H43  C31  C29  108.33  3.000
 DZW  C32  C31  C29  112.25  3.000
 DZW  H45  C32  C34  108.17  3.000
 DZW  H45  C32  O33  110.24  3.000
 DZW  C34  C32  O33  111.51  3.000
 DZW  H45  C32  C31  109.12  3.000
 DZW  O33  C32  C31  107.44  3.000
 DZW  C34  C32  C31  110.34  3.000
 DZW  H46  O33  C32  108.19  3.000
 DZW  H48  C34  H47  107.35  3.000
 DZW  H48  C34  C32  107.92  3.000
 DZW  H47  C34  C32  110.25  3.000
 DZW  H48  C34  C26  109.46  3.000
 DZW  H47  C34  C26  110.44  3.000
 DZW  C32  C34  C26  111.31  3.000
 DZW  H32  C17  H31  106.56  3.000
 DZW  H32  C17  C18  109.60  3.000
 DZW  H31  C17  C18  109.88  3.000
 DZW  H32  C17  C16  109.15  3.000
 DZW  H31  C17  C16  109.14  3.000
 DZW  C18  C17  C16  112.33  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
 DZW  CONST_01  C22  C23  C19  C18     0.00   0.0  0
 DZW  CONST_02  C22  C21  C20  C18     0.00   0.0  0
 DZW  CONST_03  C21  C20  C18  C19     0.00   0.0  0
 DZW  CONST_04  C21  C22  C23  C19     0.00   0.0  0
 DZW  CONST_05  C23  C19  C18  C20     0.00   0.0  0
 DZW  CONST_06  C23  C22  C21  C20     0.00   0.0  0
 DZW  CONST_07  C18  C19  C23  C8    180.00   0.0  0
 DZW  CONST_08  C21  C22  C23  C8    180.00   0.0  0
 DZW  CONST_09  C23  C19  C18  C17   180.00   0.0  0
 DZW  CONST_10  C21  C20  C18  C17   180.00   0.0  0
 DZW  CONST_11  H35  C21  C20  C18   180.00   0.0  0
 DZW  CONST_12  H34  C20  C18  C19   180.00   0.0  0
 DZW  CONST_13  H36  C22  C23  C19   180.00   0.0  0
 DZW  CONST_14  H33  C19  C18  C20   180.00   0.0  0
 DZW  Var_01    C32  C34  C26  C27    52.64  30.0  1
 DZW  Var_02    C34  C26  C27  C29   -51.72  30.0  1
 DZW  Var_03    C19  C23  C8   C7   -147.77  30.0  2
 DZW  Var_04    C19  C18  C17  C16   -88.54  30.0  2
 DZW  Var_05    C27  C26  C25  C24    -1.73  30.0  2
 DZW  Var_06    H39  C28  C27  C26     0.45  30.0  2
 DZW  Var_07    C25  C24  C8   C23  -178.68   0.0  2
 DZW  Var_08    C23  C8   C7   C6   -100.02  30.0  3
 DZW  Var_09    C26  C25  C24  C8    178.16  30.0  2
 DZW  Var_10    C18  C17  C16  C15   178.71  30.0  3
 DZW  Var_11    C4   C3   C2   C1   -179.71  30.0  3
 DZW  Var_12    C5   C4   C3   C2    178.98  30.0  3
 DZW  Var_13    C6   C5   C4   C3   -179.42  30.0  3
 DZW  Var_14    C7   C6   C5   C4    178.14  30.0  3
 DZW  Var_15    C8   C7   C6   C5   -179.24  30.0  3
 DZW  Var_16    C14  C13  C10  O9     56.72  30.0  3
 DZW  Var_17    C15  C14  C13  C10  -177.91  30.0  3
 DZW  Var_18    C16  C15  C14  C13  -179.76  30.0  3
 DZW  Var_19    C17  C16  C15  C14   178.82  30.0  3
 DZW  Var_20    H1   C1   C2   C3     59.46  30.0  3
 DZW  Var_21    H20  C12  C10  O9    -58.68  30.0  3
 DZW  Var_22    H17  C11  C10  O9     61.64  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
 DZW  chir_01  C29  C27  O30  C31  negativ
 DZW  chir_02  C32  O33  C34  C31  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
 DZW  plan-1  C8   0.020
 DZW  plan-1  C18  0.020
 DZW  plan-1  C19  0.020
 DZW  plan-1  C20  0.020
 DZW  plan-1  C21  0.020
 DZW  plan-1  C22  0.020
 DZW  plan-1  C23  0.020
 DZW  plan-1  H33  0.020
 DZW  plan-1  H34  0.020
 DZW  plan-1  H35  0.020
 DZW  plan-1  H36  0.020
 DZW  plan-1  C17  0.020
 DZW  plan-2  C7   0.020
 DZW  plan-2  C8   0.020
 DZW  plan-2  C23  0.020
 DZW  plan-2  C24  0.020
 DZW  plan-2  C25  0.020
 DZW  plan-2  H37  0.020

