# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 21:28:45 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC\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
 DZT  DZT  (1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]non-2-enylidene]cyclohexane-1,3-diol  ligand  79  33  .  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_DZT
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
 DZT  C2   C  CH3   0  -0.661    8.4242   3.3788  -2.3051
 DZT  C3   C  CH2   0  -0.419    7.6075   3.3183  -1.0217
 DZT  C4   C  CH2   0  -0.407    6.2194   2.7236  -1.2266
 DZT  C5   C  CH2   0  -0.414    5.3974   2.6680   0.0550
 DZT  C6   C  CH2   0  -0.419    4.0205   2.0473  -0.1395
 DZT  C7   C  CH2   0  -0.563    3.2108   2.0084   1.1608
 DZT  C8   C  C     0   0.106    1.8519   1.3707   1.0086
 DZT  O9   O  OH1   0  -0.678   -8.3708   0.2285  -2.1265
 DZT  C10  C  CT    0   0.201   -8.2451  -0.6656  -1.0261
 DZT  C11  C  CH3   0  -0.664   -9.6275  -0.9771  -0.4517
 DZT  C12  C  CH3   0  -0.665   -7.6291  -1.9410  -1.5878
 DZT  C13  C  CH2   0  -0.433   -7.3679  -0.0486   0.0729
 DZT  C14  C  CH2   0  -0.418   -5.9750   0.3950  -0.3590
 DZT  C15  C  CH2   0  -0.416   -5.2113   1.0739   0.7722
 DZT  C16  C  CH2   0  -0.410   -3.8198   1.5330   0.3573
 DZT  C18  C  CR6   0   0.165   -1.7033   2.6973   1.0540
 DZT  C19  C  CR16  0  -0.396   -0.5920   1.8839   1.2394
 DZT  C20  C  CR16  0  -0.332   -1.5313   3.9301   0.4266
 DZT  C21  C  CR16  0  -0.219   -0.2708   4.3311   0.0106
 DZT  C22  C  CR16  0  -0.345    0.8296   3.5098   0.2071
 DZT  C23  C  CR6   0   0.124    0.6874   2.2585   0.8132
 DZT  C24  C  C1    0  -0.320    1.6874   0.0317   1.0092
 DZT  C25  C  C1    0  -0.292    2.7421  -0.9424   1.1763
 DZT  C26  C  C     0   0.106    2.5883  -2.2786   1.2117
 DZT  C27  C  C     0   0.067    1.2952  -2.9828   1.1329
 DZT  C28  C  C2    0  -0.584    0.2721  -2.7609   1.9558
 DZT  C29  C  CH1   0  -0.030    1.2261  -4.0310   0.0457
 DZT  O30  O  OH1   0  -0.664    1.2479  -3.4134  -1.2278
 DZT  C31  C  CH2   0  -0.489    2.4236  -4.9682   0.1220
 DZT  C32  C  CH1   0   0.072    3.7449  -4.2132   0.1292
 DZT  O33  O  OH1   0  -0.673    4.7792  -5.1668   0.2457
 DZT  C34  C  CH2   0  -0.536    3.7701  -3.2059   1.2829
 DZT  H1   H  HCH3  0   0.225    9.4113   3.8093  -2.1319
 DZT  H2   H  HCH3  0   0.215    8.5682   2.3829  -2.7285
 DZT  H3   H  HCH3  0   0.216    7.9268   3.9876  -3.0624
 DZT  H4   H  HCH2  0   0.210    8.1450   2.7277  -0.2734
 DZT  H5   H  HCH2  0   0.210    7.5112   4.3244  -0.6014
 DZT  H6   H  HCH2  0   0.208    5.6810   3.3094  -1.9798
 DZT  H7   H  HCH2  0   0.207    6.3162   1.7137  -1.6409
 DZT  H8   H  HCH2  0   0.211    5.9454   2.0973   0.8130
 DZT  H9   H  HCH2  0   0.211    5.2870   3.6804   0.4591
 DZT  H10  H  HCH2  0   0.223    3.4716   2.6054  -0.9045
 DZT  H11  H  HCH2  0   0.224    4.1289   1.0302  -0.5290
 DZT  H12  H  HCH2  0   0.250    3.7880   1.4715   1.9179
 DZT  H13  H  HCH2  0   0.245    3.1042   3.0247   1.5479
 DZT  H14  H  HOH1  0   0.440   -8.7397   1.0559  -1.7989
 DZT  H15  H  HCH3  0   0.229  -10.2747  -1.4171  -1.2129
 DZT  H16  H  HCH3  0   0.221   -9.5592  -1.6810   0.3788
 DZT  H17  H  HCH3  0   0.224  -10.1118  -0.0723  -0.0762
 DZT  H18  H  HCH3  0   0.234   -6.6484  -1.7631  -2.0303
 DZT  H19  H  HCH3  0   0.222   -7.5101  -2.6856  -0.8000
 DZT  H20  H  HCH3  0   0.230   -8.2719  -2.3729  -2.3573
 DZT  H21  H  HCH2  0   0.216   -7.8992   0.8162   0.4908
 DZT  H22  H  HCH2  0   0.217   -7.2823  -0.7681   0.8937
 DZT  H23  H  HCH2  0   0.215   -5.3958  -0.4633  -0.7138
 DZT  H24  H  HCH2  0   0.211   -6.0524   1.0853  -1.2035
 DZT  H25  H  HCH2  0   0.211   -5.7847   1.9357   1.1318
 DZT  H26  H  HCH2  0   0.211   -5.1292   0.3877   1.6220
 DZT  H27  H  HCH2  0   0.219   -3.2344   0.6727   0.0165
 DZT  H28  H  HCH2  0   0.219   -3.8970   2.2098  -0.4994
 DZT  H29  H  HCH2  0   0.236   -3.6554   3.0968   1.8270
 DZT  H30  H  HCH2  0   0.236   -2.9793   1.5614   2.3398
 DZT  H31  H  HCR6  0   0.233   -0.7240   0.9415   1.7596
 DZT  H32  H  HCR6  0   0.244   -2.3841   4.5821   0.2774
 DZT  H33  H  HCR6  0   0.252   -0.1402   5.2930  -0.4691
 DZT  H34  H  HCR6  0   0.250    1.8006   3.8498  -0.1273
 DZT  H35  H  H     0   0.239    0.6946  -0.3670   0.8363
 DZT  H36  H  H     0   0.236    3.7598  -0.5712   1.2441
 DZT  H37  H  H     0   0.249    0.3213  -2.0257   2.7490
 DZT  H38  H  H     0   0.247   -0.6490  -3.3252   1.8707
 DZT  H39  H  HCH1  0   0.228    0.3092  -4.6208   0.1752
 DZT  H40  H  HOH1  0   0.450    0.5042  -2.8045  -1.2788
 DZT  H41  H  HCH2  0   0.239    2.3423  -5.5585   1.0402
 DZT  H42  H  HCH2  0   0.252    2.3898  -5.6712  -0.7150
 DZT  H43  H  HCH1  0   0.207    3.8436  -3.6546  -0.8110
 DZT  H44  H  HOH1  0   0.450    5.6214  -4.7057   0.1810
 DZT  H45  H  HCH2  0   0.249    4.7034  -2.6359   1.2686
 DZT  H46  H  HCH2  0   0.241    3.7431  -3.7674   2.2252
 DZT  C17  C  CH2   0  -0.508   -3.0676   2.2394   1.4865

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
 DZT  C12  C10  single    1.524  0.020  1.524
 DZT  C11  C10  single    1.529  0.020  1.529
 DZT  C10  O9   single    1.423  0.020  1.423
 DZT  C10  C13  single    1.536  0.020  1.536
 DZT  C2   C3   single    1.522  0.020  1.522
 DZT  C13  C14  single    1.524  0.020  1.524
 DZT  C3   C4   single    1.524  0.020  1.524
 DZT  C4   C5   single    1.524  0.020  1.524
 DZT  C14  C15  single    1.524  0.020  1.524
 DZT  C5   C6   single    1.523  0.020  1.523
 DZT  C16  C15  single    1.523  0.020  1.523
 DZT  C16  C17  single    1.530  0.020  1.530
 DZT  C28  C27  double    1.332  0.020  1.332
 DZT  C6   C7   single    1.532  0.020  1.532
 DZT  C27  C26  single    1.474  0.020  1.474
 DZT  C27  C29  single    1.512  0.020  1.512
 DZT  C34  C26  single    1.504  0.020  1.504
 DZT  C34  C32  single    1.532  0.020  1.532
 DZT  C17  C18  single    1.503  0.020  1.503
 DZT  C31  C32  single    1.522  0.020  1.522
 DZT  C31  C29  single    1.522  0.020  1.522
 DZT  C26  C25  double    1.345  0.020  1.345
 DZT  O30  C29  single    1.415  0.020  1.415
 DZT  C25  C24  single    1.445  0.020  1.445
 DZT  C19  C18  aromatic  1.390  0.020  1.390
 DZT  C19  C23  aromatic  1.400  0.020  1.400
 DZT  C32  O33  single    1.412  0.020  1.412
 DZT  C24  C8   double    1.349  0.020  1.349
 DZT  C18  C20  aromatic  1.394  0.020  1.394
 DZT  C7   C8   single    1.509  0.020  1.509
 DZT  C8   C23  single    1.477  0.020  1.477
 DZT  C23  C22  aromatic  1.398  0.020  1.398
 DZT  C20  C21  aromatic  1.387  0.020  1.387
 DZT  C22  C21  aromatic  1.387  0.020  1.387
 DZT  C2   H1   single    0.970  0.020  1.090
 DZT  C2   H2   single    0.970  0.020  1.090
 DZT  C2   H3   single    0.970  0.020  1.090
 DZT  C3   H4   single    0.970  0.020  1.090
 DZT  C3   H5   single    0.970  0.020  1.090
 DZT  C4   H6   single    0.970  0.020  1.090
 DZT  C4   H7   single    0.970  0.020  1.090
 DZT  C5   H8   single    0.970  0.020  1.090
 DZT  C5   H9   single    0.970  0.020  1.090
 DZT  C6   H10  single    0.970  0.020  1.090
 DZT  C6   H11  single    0.970  0.020  1.090
 DZT  C7   H12  single    0.970  0.020  1.090
 DZT  C7   H13  single    0.970  0.020  1.090
 DZT  O9   H14  single    0.850  0.020  0.980
 DZT  C11  H15  single    0.970  0.020  1.090
 DZT  C11  H16  single    0.970  0.020  1.090
 DZT  C11  H17  single    0.970  0.020  1.090
 DZT  C12  H18  single    0.970  0.020  1.090
 DZT  C12  H19  single    0.970  0.020  1.090
 DZT  C12  H20  single    0.970  0.020  1.090
 DZT  C13  H21  single    0.970  0.020  1.090
 DZT  C13  H22  single    0.970  0.020  1.090
 DZT  C14  H23  single    0.970  0.020  1.090
 DZT  C14  H24  single    0.970  0.020  1.090
 DZT  C15  H25  single    0.970  0.020  1.090
 DZT  C15  H26  single    0.970  0.020  1.090
 DZT  C16  H27  single    0.970  0.020  1.090
 DZT  C16  H28  single    0.970  0.020  1.090
 DZT  C17  H29  single    0.970  0.020  1.090
 DZT  C17  H30  single    0.970  0.020  1.090
 DZT  C19  H31  single    0.930  0.020  1.080
 DZT  C20  H32  single    0.930  0.020  1.080
 DZT  C21  H33  single    0.930  0.020  1.080
 DZT  C22  H34  single    0.930  0.020  1.080
 DZT  C24  H35  single    0.930  0.020  1.080
 DZT  C25  H36  single    0.930  0.020  1.080
 DZT  C28  H37  single    0.930  0.020  1.080
 DZT  C28  H38  single    0.930  0.020  1.080
 DZT  C29  H39  single    0.970  0.020  1.090
 DZT  O30  H40  single    0.850  0.020  0.980
 DZT  C31  H41  single    0.970  0.020  1.090
 DZT  C31  H42  single    0.970  0.020  1.090
 DZT  C32  H43  single    0.970  0.020  1.090
 DZT  O33  H44  single    0.850  0.020  0.980
 DZT  C34  H45  single    0.970  0.020  1.090
 DZT  C34  H46  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
 DZT  H3   C2   H2   107.44  3.000
 DZT  H3   C2   H1   107.60  3.000
 DZT  H2   C2   H1   107.60  3.000
 DZT  H3   C2   C3   111.26  3.000
 DZT  H2   C2   C3   111.19  3.000
 DZT  H1   C2   C3   111.55  3.000
 DZT  H5   C3   H4   106.06  3.000
 DZT  H5   C3   C4   109.29  3.000
 DZT  H4   C3   C4   109.19  3.000
 DZT  H5   C3   C2   109.53  3.000
 DZT  H4   C3   C2   109.53  3.000
 DZT  C4   C3   C2   113.00  3.000
 DZT  H7   C4   H6   106.04  3.000
 DZT  H7   C4   C5   109.40  3.000
 DZT  H6   C4   C5   109.43  3.000
 DZT  H7   C4   C3   109.27  3.000
 DZT  H6   C4   C3   109.35  3.000
 DZT  C5   C4   C3   113.11  3.000
 DZT  H9   C5   H8   106.05  3.000
 DZT  H9   C5   C6   109.43  3.000
 DZT  H8   C5   C6   109.16  3.000
 DZT  H9   C5   C4   109.33  3.000
 DZT  H8   C5   C4   109.33  3.000
 DZT  C6   C5   C4   113.28  3.000
 DZT  H11  C6   H10  105.95  3.000
 DZT  H11  C6   C7   109.31  3.000
 DZT  H10  C6   C7   109.94  3.000
 DZT  H11  C6   C5   109.56  3.000
 DZT  H10  C6   C5   109.56  3.000
 DZT  C7   C6   C5   112.32  3.000
 DZT  H13  C7   H12  105.25  3.000
 DZT  H13  C7   C8   109.93  3.000
 DZT  H12  C7   C8   109.75  3.000
 DZT  H13  C7   C6   109.18  3.000
 DZT  H12  C7   C6   108.74  3.000
 DZT  C8   C7   C6   113.64  3.000
 DZT  C24  C8   C23  120.03  3.000
 DZT  C23  C8   C7   117.99  3.000
 DZT  C24  C8   C7   121.95  3.000
 DZT  H14  O9   C10  108.08  3.000
 DZT  C13  C10  C12  111.67  3.000
 DZT  C13  C10  C11  109.24  3.000
 DZT  C12  C10  C11  109.48  3.000
 DZT  C13  C10  O9   110.57  3.000
 DZT  C11  C10  O9   109.78  3.000
 DZT  C12  C10  O9   106.05  3.000
 DZT  H17  C11  H16  107.48  3.000
 DZT  H17  C11  H15  108.09  3.000
 DZT  H16  C11  H15  107.93  3.000
 DZT  H17  C11  C10  111.17  3.000
 DZT  H16  C11  C10  111.15  3.000
 DZT  H15  C11  C10  110.87  3.000
 DZT  H20  C12  H19  107.65  3.000
 DZT  H20  C12  H18  107.94  3.000
 DZT  H19  C12  H18  107.84  3.000
 DZT  H20  C12  C10  110.67  3.000
 DZT  H19  C12  C10  110.45  3.000
 DZT  H18  C12  C10  112.13  3.000
 DZT  H22  C13  H21  105.67  3.000
 DZT  H22  C13  C14  109.41  3.000
 DZT  H21  C13  C14  108.72  3.000
 DZT  H22  C13  C10  108.49  3.000
 DZT  H21  C13  C10  108.21  3.000
 DZT  C14  C13  C10  115.86  3.000
 DZT  H24  C14  H23  106.39  3.000
 DZT  H24  C14  C15  109.11  3.000
 DZT  H23  C14  C15  108.95  3.000
 DZT  H24  C14  C13  109.75  3.000
 DZT  H23  C14  C13  110.31  3.000
 DZT  C15  C14  C13  112.16  3.000
 DZT  H26  C15  H25  106.10  3.000
 DZT  H26  C15  C16  109.37  3.000
 DZT  H25  C15  C16  109.30  3.000
 DZT  H26  C15  C14  109.53  3.000
 DZT  H25  C15  C14  109.37  3.000
 DZT  C16  C15  C14  112.94  3.000
 DZT  H28  C16  H27  106.25  3.000
 DZT  H28  C16  C17  109.08  3.000
 DZT  H27  C16  C17  109.25  3.000
 DZT  H28  C16  C15  109.59  3.000
 DZT  H27  C16  C15  109.67  3.000
 DZT  C17  C16  C15  112.79  3.000
 DZT  C20  C18  C19  118.62  3.000
 DZT  C20  C18  C17  120.74  3.000
 DZT  C19  C18  C17  120.62  3.000
 DZT  H31  C19  C23  119.34  3.000
 DZT  H31  C19  C18  118.38  3.000
 DZT  C23  C19  C18  122.26  3.000
 DZT  H32  C20  C21  120.00  3.000
 DZT  H32  C20  C18  119.79  3.000
 DZT  C21  C20  C18  120.20  3.000
 DZT  H33  C21  C22  119.55  3.000
 DZT  H33  C21  C20  119.96  3.000
 DZT  C22  C21  C20  120.49  3.000
 DZT  H34  C22  C23  120.45  3.000
 DZT  H34  C22  C21  118.83  3.000
 DZT  C23  C22  C21  120.72  3.000
 DZT  C22  C23  C19  117.69  3.000
 DZT  C22  C23  C8   121.01  3.000
 DZT  C19  C23  C8   121.30  3.000
 DZT  H35  C24  C25  116.04  3.000
 DZT  H35  C24  C8   118.47  3.000
 DZT  C25  C24  C8   125.45  3.000
 DZT  H36  C25  C26  116.44  3.000
 DZT  H36  C25  C24  117.44  3.000
 DZT  C26  C25  C24  126.08  3.000
 DZT  C34  C26  C27  113.40  3.000
 DZT  C34  C26  C25  121.59  3.000
 DZT  C27  C26  C25  124.97  3.000
 DZT  C29  C27  C28  121.65  3.000
 DZT  C29  C27  C26  114.18  3.000
 DZT  C28  C27  C26  124.14  3.000
 DZT  H38  C28  H37  116.74  3.000
 DZT  H38  C28  C27  121.19  3.000
 DZT  H37  C28  C27  122.07  3.000
 DZT  H39  C29  C31  108.68  3.000
 DZT  H39  C29  O30  110.70  3.000
 DZT  C31  C29  O30  107.55  3.000
 DZT  H39  C29  C27  109.01  3.000
 DZT  O30  C29  C27  110.10  3.000
 DZT  C31  C29  C27  110.78  3.000
 DZT  H40  O30  C29  108.17  3.000
 DZT  H42  C31  H41  107.04  3.000
 DZT  H42  C31  C32  110.45  3.000
 DZT  H41  C31  C32  109.15  3.000
 DZT  H42  C31  C29  109.45  3.000
 DZT  H41  C31  C29  108.40  3.000
 DZT  C32  C31  C29  112.19  3.000
 DZT  H43  C32  C34  107.99  3.000
 DZT  H43  C32  O33  110.39  3.000
 DZT  C34  C32  O33  111.72  3.000
 DZT  H43  C32  C31  109.05  3.000
 DZT  O33  C32  C31  107.54  3.000
 DZT  C34  C32  C31  110.13  3.000
 DZT  H44  O33  C32  108.18  3.000
 DZT  H46  C34  H45  107.39  3.000
 DZT  H46  C34  C32  108.05  3.000
 DZT  H45  C34  C32  110.30  3.000
 DZT  H46  C34  C26  109.69  3.000
 DZT  H45  C34  C26  110.40  3.000
 DZT  C32  C34  C26  110.91  3.000
 DZT  H30  C17  H29  106.65  3.000
 DZT  H30  C17  C18  109.89  3.000
 DZT  H29  C17  C18  109.79  3.000
 DZT  H30  C17  C16  109.24  3.000
 DZT  H29  C17  C16  109.12  3.000
 DZT  C18  C17  C16  112.01  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
 DZT  CONST_01  C22  C23  C19  C18     0.00   0.0  0
 DZT  CONST_02  C22  C21  C20  C18     0.00   0.0  0
 DZT  CONST_03  C21  C20  C18  C19     0.00   0.0  0
 DZT  CONST_04  C21  C22  C23  C19     0.00   0.0  0
 DZT  CONST_05  C23  C19  C18  C20     0.00   0.0  0
 DZT  CONST_06  C23  C22  C21  C20     0.00   0.0  0
 DZT  CONST_07  C18  C19  C23  C8    180.00   0.0  0
 DZT  CONST_08  C21  C22  C23  C8    180.00   0.0  0
 DZT  CONST_09  C23  C19  C18  C17   180.00   0.0  0
 DZT  CONST_10  C21  C20  C18  C17   180.00   0.0  0
 DZT  CONST_11  H33  C21  C20  C18   180.00   0.0  0
 DZT  CONST_12  H32  C20  C18  C19   180.00   0.0  0
 DZT  CONST_13  H34  C22  C23  C19   180.00   0.0  0
 DZT  CONST_14  H31  C19  C18  C20   180.00   0.0  0
 DZT  Var_01    C32  C34  C26  C27    53.45  30.0  1
 DZT  Var_02    C34  C26  C27  C29   -51.58  30.0  1
 DZT  Var_03    C19  C23  C8   C7   -151.31  30.0  2
 DZT  Var_04    C19  C18  C17  C16   -92.20  30.0  2
 DZT  Var_05    C27  C26  C25  C24    -2.32  30.0  2
 DZT  Var_06    H37  C28  C27  C26     0.57  30.0  2
 DZT  Var_07    C25  C24  C8   C23   179.37   0.0  2
 DZT  Var_08    C23  C8   C7   C6    -97.16  30.0  3
 DZT  Var_09    C26  C25  C24  C8    178.26  30.0  2
 DZT  Var_10    C18  C17  C16  C15  -179.40  30.0  3
 DZT  Var_11    C5   C4   C3   C2   -179.73  30.0  3
 DZT  Var_12    C6   C5   C4   C3   -178.78  30.0  3
 DZT  Var_13    C7   C6   C5   C4   -179.73  30.0  3
 DZT  Var_14    C8   C7   C6   C5   -178.72  30.0  3
 DZT  Var_15    C14  C13  C10  O9    -55.73  30.0  3
 DZT  Var_16    C15  C14  C13  C10   176.36  30.0  3
 DZT  Var_17    C16  C15  C14  C13  -179.62  30.0  3
 DZT  Var_18    C17  C16  C15  C14   178.82  30.0  1
 DZT  Var_19    H1   C2   C3   C4    179.90  30.0  3
 DZT  Var_20    H18  C12  C10  O9     60.32  30.0  3
 DZT  Var_21    H15  C11  C10  O9     58.55  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
 DZT  chir_01  C29  C27  C31  O30  positiv
 DZT  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
 DZT  plan-1  C8   0.020
 DZT  plan-1  C18  0.020
 DZT  plan-1  C19  0.020
 DZT  plan-1  C20  0.020
 DZT  plan-1  C21  0.020
 DZT  plan-1  C22  0.020
 DZT  plan-1  C23  0.020
 DZT  plan-1  H31  0.020
 DZT  plan-1  H32  0.020
 DZT  plan-1  H33  0.020
 DZT  plan-1  H34  0.020
 DZT  plan-1  C17  0.020
 DZT  plan-2  C7   0.020
 DZT  plan-2  C8   0.020
 DZT  plan-2  C23  0.020
 DZT  plan-2  C24  0.020
 DZT  plan-2  C25  0.020
 DZT  plan-2  H35  0.020

