# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 00:24:09 2022
#   Inital geometry file: a 147 line input string
#   Ligand name: {(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CC(C/C=C/1C[C@@](CO)(COC(=O)C(C)(C)C)OC/1=O)CC(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
 XZJ  XZJ  "{(2R,4E)-2-(hydroxymethyl)-4-[5-methyl-3-(2-methylpropyl)hexylidene]-5-oxooxolan-2-yl}methyl 2,2-dimethylpropanoate"  ligand  65  27  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XZJ
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
 XZJ  C1   C  CH3   0  -0.646  -16.1226  12.1573  34.2115
 XZJ  C10  C  CT    0   0.143  -14.7933  10.8170  25.6350
 XZJ  C11  C  C     0   0.541  -13.0323   9.9646  26.8629
 XZJ  C12  C  CH2   0  -0.153  -15.9069  10.0361  24.9640
 XZJ  C13  C  CH2   0  -0.158  -14.4674  12.0824  24.8599
 XZJ  C14  C  C     0   0.648  -12.9289  13.8655  25.0647
 XZJ  C15  C  CT    0  -0.242  -11.9478  14.5393  26.0098
 XZJ  C16  C  CH3   0  -0.632  -11.1476  15.5922  25.2472
 XZJ  C17  C  CH3   0  -0.646  -10.9928  13.5151  26.6305
 XZJ  C18  C  CH3   0  -0.649  -12.7672  15.2214  27.1150
 XZJ  C2   C  CH1   0  -0.241  -15.1199  11.5543  33.2324
 XZJ  C20  C  CH1   0  -0.236  -11.9051  14.1605  31.4493
 XZJ  C21  C  CH3   0  -0.658  -10.8074  13.2748  32.0319
 XZJ  C22  C  CH3   0  -0.651  -11.2944  15.3136  30.6590
 XZJ  C3   C  CH3   0  -0.654  -14.0482  10.7727  33.9868
 XZJ  C4   C  CH2   0  -0.398  -14.5112  12.6569  32.3608
 XZJ  C5   C  CH1   0  -0.265  -13.6024  12.1965  31.2191
 XZJ  C6   C  CH2   0  -0.477  -14.4083  11.4321  30.1622
 XZJ  C7   C  C1    0  -0.221  -13.5652  10.7955  29.1132
 XZJ  C8   C  C     0  -0.064  -13.8975  10.6591  27.8311
 XZJ  C9   C  CH2   0  -0.552  -15.1330  11.0912  27.1130
 XZJ  O1   O  O2    0  -0.456  -13.6002  10.0082  25.6533
 XZJ  O3   O  OH1   0  -0.661  -15.5731   9.7867  23.6247
 XZJ  O4   O  O2    0  -0.463  -13.4785  12.7818  25.6067
 XZJ  O5   O  O     0  -0.437  -13.2244  14.2611  23.9658
 XZJ  H1   H  HCH3  0   0.223  -16.5785  11.3883  34.8375
 XZJ  H2   H  HCH3  0   0.211  -15.6362  12.8768  34.8748
 XZJ  H3   H  HCH3  0   0.222  -16.9256  12.6798  33.6888
 XZJ  H4   H  HCH2  0   0.219  -16.8255  10.6304  25.0592
 XZJ  H5   H  HCH2  0   0.225  -16.0666   9.1093  25.5311
 XZJ  H6   H  HCH2  0   0.247  -15.3708  12.6903  24.7598
 XZJ  H7   H  HCH2  0   0.261  -14.0985  11.8441  23.8615
 XZJ  H8   H  HCH3  0   0.232  -10.4486  16.0768  25.9301
 XZJ  H9   H  HCH3  0   0.232  -10.5667  15.1507  24.4365
 XZJ  H10  H  HCH3  0   0.232  -11.7883  16.3661  24.8247
 XZJ  H11  H  HCH3  0   0.242  -11.5130  12.7816  27.2459
 XZJ  H12  H  HCH3  0   0.235  -10.4227  12.9810  25.8684
 XZJ  H13  H  HCH3  0   0.236  -10.2795  14.0344  27.2727
 XZJ  H14  H  HCH3  0   0.242  -13.3200  14.5033  27.7209
 XZJ  H15  H  HCH3  0   0.244  -12.0918  15.7628  27.7782
 XZJ  H16  H  HCH3  0   0.237  -13.4749  15.9413  26.7006
 XZJ  H17  H  HCH2  0   0.212  -13.6231  14.0622  30.1541
 XZJ  H18  H  HCH2  0   0.223  -12.3113  13.0038  29.6964
 XZJ  H19  H  HCH1  0   0.215  -15.6660  10.8517  32.5935
 XZJ  H20  H  HCH1  0   0.215  -12.4657  14.5956  32.2834
 XZJ  H21  H  HCH3  0   0.226  -11.2051  12.5122  32.7028
 XZJ  H22  H  HCH3  0   0.211  -10.2557  12.7643  31.2383
 XZJ  H23  H  HCH3  0   0.225  -10.0908  13.8673  32.6033
 XZJ  H24  H  HCH3  0   0.225  -10.6182  15.9039  31.2797
 XZJ  H25  H  HCH3  0   0.213  -10.7229  14.9438  29.8036
 XZJ  H26  H  HCH3  0   0.222  -12.0642  15.9842  30.2733
 XZJ  H27  H  HCH3  0   0.224  -14.4962  10.0214  34.6393
 XZJ  H28  H  HCH3  0   0.226  -13.3641  10.2527  33.3151
 XZJ  H29  H  HCH3  0   0.211  -13.4521  11.4421  34.6126
 XZJ  H30  H  HCH2  0   0.223  -13.9556  13.3257  33.0267
 XZJ  H31  H  HCH2  0   0.212  -15.3177  13.2651  31.9332
 XZJ  H32  H  HCH1  0   0.228  -12.8506  11.5060  31.6171
 XZJ  H33  H  HCH2  0   0.243  -15.1527  12.0955  29.7102
 XZJ  H34  H  HCH2  0   0.267  -14.9759  10.6287  30.6465
 XZJ  H35  H  H     0   0.261  -12.6142  10.3780  29.4362
 XZJ  H37  H  HCH2  0   0.284  -15.3932  12.1353  27.2927
 XZJ  H38  H  HOH1  0   0.462  -16.3215   9.3584  23.1990
 XZJ  H36  H  HCH2  0   0.281  -15.9947  10.4939  27.4260
 XZJ  O2   O  O     0  -0.427  -11.9820   9.4059  27.0431
 XZJ  C19  C  CH2   0  -0.391  -12.8740  13.3730  30.5634

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
 XZJ  O3   C12  single  1.403  0.020  1.403
 XZJ  O5   C14  double  1.205  0.020  1.205
 XZJ  C13  O4   single  1.423  0.020  1.423
 XZJ  C13  C10  single  1.519  0.020  1.519
 XZJ  C12  C10  single  1.517  0.020  1.517
 XZJ  C16  C15  single  1.527  0.020  1.527
 XZJ  C14  O4   single  1.331  0.020  1.331
 XZJ  C14  C15  single  1.520  0.020  1.520
 XZJ  O1   C10  single  1.442  0.020  1.442
 XZJ  O1   C11  single  1.337  0.020  1.337
 XZJ  C10  C9   single  1.541  0.020  1.541
 XZJ  C15  C17  single  1.532  0.020  1.532
 XZJ  C15  C18  single  1.536  0.020  1.536
 XZJ  C11  O2   double  1.203  0.020  1.203
 XZJ  C11  C8   single  1.472  0.020  1.472
 XZJ  C9   C8   single  1.493  0.020  1.493
 XZJ  C8   C7   double  1.332  0.020  1.332
 XZJ  C7   C6   single  1.489  0.020  1.489
 XZJ  C6   C5   single  1.533  0.020  1.533
 XZJ  C22  C20  single  1.526  0.020  1.526
 XZJ  C19  C20  single  1.531  0.020  1.531
 XZJ  C19  C5   single  1.531  0.020  1.531
 XZJ  C20  C21  single  1.526  0.020  1.526
 XZJ  C5   C4   single  1.530  0.020  1.530
 XZJ  C4   C2   single  1.532  0.020  1.532
 XZJ  C2   C1   single  1.526  0.020  1.526
 XZJ  C2   C3   single  1.526  0.020  1.526
 XZJ  C1   H1   single  0.970  0.020  1.090
 XZJ  C1   H2   single  0.970  0.020  1.090
 XZJ  C1   H3   single  0.970  0.020  1.090
 XZJ  C12  H4   single  0.970  0.020  1.090
 XZJ  C12  H5   single  0.970  0.020  1.090
 XZJ  C13  H6   single  0.970  0.020  1.090
 XZJ  C13  H7   single  0.970  0.020  1.090
 XZJ  C16  H8   single  0.970  0.020  1.090
 XZJ  C16  H9   single  0.970  0.020  1.090
 XZJ  C16  H10  single  0.970  0.020  1.090
 XZJ  C17  H11  single  0.970  0.020  1.090
 XZJ  C17  H12  single  0.970  0.020  1.090
 XZJ  C17  H13  single  0.970  0.020  1.090
 XZJ  C18  H14  single  0.970  0.020  1.090
 XZJ  C18  H15  single  0.970  0.020  1.090
 XZJ  C18  H16  single  0.970  0.020  1.090
 XZJ  C19  H17  single  0.970  0.020  1.090
 XZJ  C19  H18  single  0.970  0.020  1.090
 XZJ  C2   H19  single  0.970  0.020  1.090
 XZJ  C20  H20  single  0.970  0.020  1.090
 XZJ  C21  H21  single  0.970  0.020  1.090
 XZJ  C21  H22  single  0.970  0.020  1.090
 XZJ  C21  H23  single  0.970  0.020  1.090
 XZJ  C22  H24  single  0.970  0.020  1.090
 XZJ  C22  H25  single  0.970  0.020  1.090
 XZJ  C22  H26  single  0.970  0.020  1.090
 XZJ  C3   H27  single  0.970  0.020  1.090
 XZJ  C3   H28  single  0.970  0.020  1.090
 XZJ  C3   H29  single  0.970  0.020  1.090
 XZJ  C4   H30  single  0.970  0.020  1.090
 XZJ  C4   H31  single  0.970  0.020  1.090
 XZJ  C5   H32  single  0.970  0.020  1.090
 XZJ  C6   H33  single  0.970  0.020  1.090
 XZJ  C6   H34  single  0.970  0.020  1.090
 XZJ  C7   H35  single  0.930  0.020  1.080
 XZJ  C9   H37  single  0.970  0.020  1.090
 XZJ  O3   H38  single  0.850  0.020  0.980
 XZJ  C9   H36  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
 XZJ  H3   C1   H2   107.63  3.000
 XZJ  H3   C1   H1   107.74  3.000
 XZJ  H2   C1   H1   107.56  3.000
 XZJ  H3   C1   C2   111.43  3.000
 XZJ  H2   C1   C2   110.93  3.000
 XZJ  H1   C1   C2   111.36  3.000
 XZJ  O1   C10  C9   105.67  3.000
 XZJ  C9   C10  C13  112.85  3.000
 XZJ  O1   C10  C13  107.23  3.000
 XZJ  C9   C10  C12  110.74  3.000
 XZJ  O1   C10  C12  108.93  3.000
 XZJ  C13  C10  C12  111.14  3.000
 XZJ  O2   C11  O1   121.42  3.000
 XZJ  O2   C11  C8   129.31  3.000
 XZJ  O1   C11  C8   109.26  3.000
 XZJ  H5   C12  H4   106.87  3.000
 XZJ  H5   C12  O3   112.18  3.000
 XZJ  H4   C12  O3   112.22  3.000
 XZJ  H5   C12  C10  108.23  3.000
 XZJ  H4   C12  C10  107.29  3.000
 XZJ  O3   C12  C10  109.83  3.000
 XZJ  H7   C13  H6   108.49  3.000
 XZJ  H7   C13  O4   110.66  3.000
 XZJ  H6   C13  O4   110.43  3.000
 XZJ  H7   C13  C10  110.95  3.000
 XZJ  H6   C13  C10  109.42  3.000
 XZJ  O4   C13  C10  106.90  3.000
 XZJ  O5   C14  O4   122.52  3.000
 XZJ  O4   C14  C15  111.99  3.000
 XZJ  O5   C14  C15  125.46  3.000
 XZJ  C18  C15  C17  109.76  3.000
 XZJ  C18  C15  C16  109.44  3.000
 XZJ  C17  C15  C16  109.68  3.000
 XZJ  C18  C15  C14  107.46  3.000
 XZJ  C17  C15  C14  110.98  3.000
 XZJ  C16  C15  C14  109.48  3.000
 XZJ  H10  C16  H9   108.20  3.000
 XZJ  H10  C16  H8   107.69  3.000
 XZJ  H9   C16  H8   107.69  3.000
 XZJ  H10  C16  C15  112.04  3.000
 XZJ  H9   C16  C15  111.79  3.000
 XZJ  H8   C16  C15  109.24  3.000
 XZJ  H13  C17  H12  107.61  3.000
 XZJ  H13  C17  H11  107.46  3.000
 XZJ  H12  C17  H11  108.32  3.000
 XZJ  H13  C17  C15  109.14  3.000
 XZJ  H12  C17  C15  111.71  3.000
 XZJ  H11  C17  C15  112.41  3.000
 XZJ  H16  C18  H15  107.76  3.000
 XZJ  H16  C18  H14  108.47  3.000
 XZJ  H15  C18  H14  107.64  3.000
 XZJ  H16  C18  C15  111.45  3.000
 XZJ  H15  C18  C15  109.13  3.000
 XZJ  H14  C18  C15  112.21  3.000
 XZJ  H19  C2   C4   109.14  3.000
 XZJ  H19  C2   C3   108.05  3.000
 XZJ  C4   C2   C3   111.77  3.000
 XZJ  H19  C2   C1   107.47  3.000
 XZJ  C3   C2   C1   110.29  3.000
 XZJ  C4   C2   C1   109.99  3.000
 XZJ  H20  C20  C22  107.41  3.000
 XZJ  H20  C20  C21  107.94  3.000
 XZJ  C22  C20  C21  110.39  3.000
 XZJ  H20  C20  C19  108.73  3.000
 XZJ  C21  C20  C19  112.19  3.000
 XZJ  C22  C20  C19  110.02  3.000
 XZJ  H23  C21  H22  107.59  3.000
 XZJ  H23  C21  H21  107.27  3.000
 XZJ  H22  C21  H21  107.70  3.000
 XZJ  H23  C21  C20  110.93  3.000
 XZJ  H22  C21  C20  110.92  3.000
 XZJ  H21  C21  C20  112.23  3.000
 XZJ  H26  C22  H25  107.46  3.000
 XZJ  H26  C22  H24  107.80  3.000
 XZJ  H25  C22  H24  107.70  3.000
 XZJ  H26  C22  C20  111.42  3.000
 XZJ  H25  C22  C20  111.04  3.000
 XZJ  H24  C22  C20  111.24  3.000
 XZJ  H29  C3   H28  107.61  3.000
 XZJ  H29  C3   H27  107.64  3.000
 XZJ  H28  C3   H27  107.31  3.000
 XZJ  H29  C3   C2   110.63  3.000
 XZJ  H28  C3   C2   112.35  3.000
 XZJ  H27  C3   C2   111.09  3.000
 XZJ  H31  C4   H30  105.75  3.000
 XZJ  H31  C4   C5   108.22  3.000
 XZJ  H30  C4   C5   109.64  3.000
 XZJ  H31  C4   C2   109.19  3.000
 XZJ  H30  C4   C2   107.17  3.000
 XZJ  C5   C4   C2   116.36  3.000
 XZJ  H32  C5   C6   107.27  3.000
 XZJ  H32  C5   C4   109.04  3.000
 XZJ  C6   C5   C4   110.62  3.000
 XZJ  H32  C5   C19  108.26  3.000
 XZJ  C4   C5   C19  111.77  3.000
 XZJ  C6   C5   C19  109.75  3.000
 XZJ  H34  C6   H33  105.92  3.000
 XZJ  H34  C6   C7   106.92  3.000
 XZJ  H33  C6   C7   110.69  3.000
 XZJ  H34  C6   C5   109.44  3.000
 XZJ  H33  C6   C5   109.87  3.000
 XZJ  C7   C6   C5   113.65  3.000
 XZJ  H35  C7   C8   117.70  3.000
 XZJ  H35  C7   C6   116.75  3.000
 XZJ  C8   C7   C6   125.51  3.000
 XZJ  C9   C8   C7   129.80  3.000
 XZJ  C7   C8   C11  122.33  3.000
 XZJ  C9   C8   C11  107.85  3.000
 XZJ  H36  C9   H37  106.71  3.000
 XZJ  H36  C9   C8   110.86  3.000
 XZJ  H37  C9   C8   113.27  3.000
 XZJ  H36  C9   C10  110.53  3.000
 XZJ  H37  C9   C10  112.39  3.000
 XZJ  C8   C9   C10  103.14  3.000
 XZJ  C11  O1   C10  112.42  3.000
 XZJ  H38  O3   C12  108.46  3.000
 XZJ  C14  O4   C13  118.27  3.000
 XZJ  H18  C19  H17  105.46  3.000
 XZJ  H18  C19  C5   108.89  3.000
 XZJ  H17  C19  C5   108.52  3.000
 XZJ  H18  C19  C20  107.80  3.000
 XZJ  H17  C19  C20  108.96  3.000
 XZJ  C5   C19  C20  116.65  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
 XZJ  Var_01   C8   C11  O1   C10     5.68  30.0  1
 XZJ  Var_02   C11  C8   C9   C10    -9.69  30.0  1
 XZJ  Var_03   O1   C11  C8   C9      3.13  30.0  1
 XZJ  Var_04   O2   C11  O1   C10  -175.21  30.0  1
 XZJ  Var_05   C7   C8   C9   C10   172.13  30.0  1
 XZJ  Var_06   O1   C11  C8   C7   -178.53  30.0  1
 XZJ  Var_07   O2   C11  C8   C9   -175.89  30.0  1
 XZJ  Var_08   H37  C9   C8   C11  -131.44  30.0  1
 XZJ  Var_09   H36  C9   C8   C11   108.63  30.0  1
 XZJ  Var_10   C6   C7   C8   C11  -177.31   0.0  2
 XZJ  Var_11   C9   C8   C7   C6      0.63   0.0  2
 XZJ  Var_12   O2   C11  C8   C7      2.45  30.0  1
 XZJ  Var_13   H35  C7   C8   C11     0.40   0.0  2
 XZJ  Var_14   H35  C7   C8   C9    178.34   0.0  2
 XZJ  Var_15   H37  C9   C8   C7     50.39  30.0  1
 XZJ  Var_16   H36  C9   C8   C7    -69.55  30.0  1
 XZJ  Var_17   C14  O4   C13  C10   173.42  30.0  3
 XZJ  Var_18   C8   C7   C6   C5   -145.30  30.0  1
 XZJ  Var_19   H33  C6   C7   C8    -21.09  30.0  3
 XZJ  Var_20   H34  C6   C7   C8     93.83  30.0  3
 XZJ  Var_21   C5   C4   C2   C1   -173.31  30.0  2
 XZJ  Var_22   O5   C14  O4   C13    -1.00  30.0  2
 XZJ  Var_23   C15  C14  O4   C13   177.04  30.0  2
 XZJ  Var_24   O5   C14  C15  C16   -13.42  30.0  2
 XZJ  Var_25   O4   C14  C15  C16   168.60  30.0  2
 XZJ  Var_26   O5   C14  C15  C17  -134.64  30.0  2
 XZJ  Var_27   O4   C14  C15  C17    47.39  30.0  2
 XZJ  Var_28   O5   C14  C15  C18   105.35  30.0  2
 XZJ  Var_29   O4   C14  C15  C18   -72.62  30.0  2
 XZJ  Var_30   C7   C6   C5   C19    63.98  30.0  2
 XZJ  Var_31   C2   C4   C5   C19  -170.70  30.0  3
 XZJ  Var_32   C6   C5   C4   C2     66.69  30.0  3
 XZJ  Var_33   C6   C5   C19  C20  -173.90  30.0  3
 XZJ  Var_34   C4   C5   C19  C20    62.99  30.0  3
 XZJ  Var_35   C5   C19  C20  C21    58.17  30.0  2
 XZJ  Var_36   C5   C19  C20  C22  -178.52  30.0  2
 XZJ  Var_37   C5   C4   C2   C3     63.82  30.0  2
 XZJ  Var_38   C7   C6   C5   C4   -172.23  30.0  2
 XZJ  Var_39   H30  C4   C2   C1     63.61  30.0  2
 XZJ  Var_40   H31  C4   C2   C1    -50.50  30.0  2
 XZJ  Var_41   H27  C3   C2   C1     54.66  30.0  3
 XZJ  Var_42   H28  C3   C2   C1    174.88  30.0  3
 XZJ  Var_43   H29  C3   C2   C1    -64.84  30.0  3
 XZJ  Var_44   H6   C13  O4   C14   -67.63  30.0  2
 XZJ  Var_45   H7   C13  O4   C14    52.50  30.0  2
 XZJ  Var_46   H8   C16  C15  C14   179.71  30.0  3
 XZJ  Var_47   H9   C16  C15  C14   -61.20  30.0  3
 XZJ  Var_48   H10  C16  C15  C14    60.46  30.0  3
 XZJ  Var_49   H11  C17  C15  C14   -63.00  30.0  3
 XZJ  Var_50   H12  C17  C15  C14    59.02  30.0  3
 XZJ  Var_51   H13  C17  C15  C14   177.89  30.0  3
 XZJ  Var_52   H14  C18  C15  C14    64.00  30.0  3
 XZJ  Var_53   H15  C18  C15  C14  -176.78  30.0  3
 XZJ  Var_54   H16  C18  C15  C14   -57.88  30.0  3
 XZJ  Var_55   H11  C17  C15  C16   175.91  30.0  3
 XZJ  Var_56   H12  C17  C15  C16   -62.08  30.0  3
 XZJ  Var_57   H13  C17  C15  C16    56.79  30.0  3
 XZJ  Var_58   H14  C18  C15  C16  -177.20  30.0  3
 XZJ  Var_59   H15  C18  C15  C16   -57.98  30.0  3
 XZJ  Var_60   H16  C18  C15  C16    60.92  30.0  3
 XZJ  Var_61   H8   C16  C15  C17   -58.29  30.0  3
 XZJ  Var_62   H9   C16  C15  C17    60.80  30.0  3
 XZJ  Var_63   H10  C16  C15  C17  -177.55  30.0  3
 XZJ  Var_64   H14  C18  C15  C17   -56.78  30.0  3
 XZJ  Var_65   H15  C18  C15  C17    62.44  30.0  3
 XZJ  Var_66   H16  C18  C15  C17  -178.66  30.0  3
 XZJ  Var_67   H8   C16  C15  C18    62.17  30.0  3
 XZJ  Var_68   H9   C16  C15  C18  -178.74  30.0  3
 XZJ  Var_69   H10  C16  C15  C18   -57.08  30.0  3
 XZJ  Var_70   H11  C17  C15  C18    55.64  30.0  3
 XZJ  Var_71   H12  C17  C15  C18   177.65  30.0  3
 XZJ  Var_72   H13  C17  C15  C18   -63.48  30.0  3
 XZJ  Var_73   H24  C22  C20  C19   178.60  30.0  3
 XZJ  Var_74   H25  C22  C20  C19   -61.47  30.0  3
 XZJ  Var_75   H26  C22  C20  C19    58.28  30.0  3
 XZJ  Var_76   H21  C21  C20  C19   -63.88  30.0  3
 XZJ  Var_77   H22  C21  C20  C19    56.63  30.0  3
 XZJ  Var_78   H23  C21  C20  C19   176.14  30.0  3
 XZJ  Var_79   H33  C6   C5   C19   -60.66  30.0  2
 XZJ  Var_80   H34  C6   C5   C19  -176.57  30.0  2
 XZJ  Var_81   H30  C4   C5   C19   -48.91  30.0  3
 XZJ  Var_82   H31  C4   C5   C19    65.98  30.0  3
 XZJ  Var_83   H32  C5   C4   C2    -51.04  30.0  3
 XZJ  Var_84   H32  C5   C19  C20   -57.12  30.0  3
 XZJ  Var_85   H24  C22  C20  C21   -57.05  30.0  3
 XZJ  Var_86   H25  C22  C20  C21    62.89  30.0  3
 XZJ  Var_87   H26  C22  C20  C21  -177.37  30.0  3
 XZJ  Var_88   H17  C19  C20  C21  -178.60  30.0  2
 XZJ  Var_89   H18  C19  C20  C21   -64.62  30.0  2
 XZJ  Var_90   H17  C19  C20  C22   -55.29  30.0  2
 XZJ  Var_91   H18  C19  C20  C22    58.69  30.0  2
 XZJ  Var_92   H21  C21  C20  C22   173.01  30.0  3
 XZJ  Var_93   H22  C21  C20  C22   -66.47  30.0  3
 XZJ  Var_94   H23  C21  C20  C22    53.04  30.0  3
 XZJ  Var_95   H30  C4   C2   C3    -59.26  30.0  2
 XZJ  Var_96   H31  C4   C2   C3   -173.36  30.0  2
 XZJ  Var_97   H1   C1   C2   C3    -56.88  30.0  3
 XZJ  Var_98   H2   C1   C2   C3     62.88  30.0  3
 XZJ  Var_99   H3   C1   C2   C3   -177.21  30.0  3
 XZJ  Var_100  H33  C6   C5   C4     63.13  30.0  2
 XZJ  Var_101  H34  C6   C5   C4    -52.78  30.0  2
 XZJ  Var_102  H17  C19  C5   C4    -60.48  30.0  1
 XZJ  Var_103  H18  C19  C5   C4   -174.79  30.0  1
 XZJ  Var_104  H1   C1   C2   C4    179.39  30.0  3
 XZJ  Var_105  H2   C1   C2   C4    -60.85  30.0  3
 XZJ  Var_106  H3   C1   C2   C4     59.06  30.0  3
 XZJ  Var_107  H27  C3   C2   C4    177.35  30.0  3
 XZJ  Var_108  H28  C3   C2   C4    -62.43  30.0  3
 XZJ  Var_109  H29  C3   C2   C4     57.85  30.0  3
 XZJ  Var_110  H35  C7   C6   C5     36.97  30.0  1
 XZJ  Var_111  H20  C20  C19  C5    -61.15  30.0  3
 XZJ  Var_112  H19  C2   C4   C5    -55.64  30.0  3
 XZJ  Var_113  H17  C19  C5   C6     62.64  30.0  1
 XZJ  Var_114  H18  C19  C5   C6    -51.68  30.0  1
 XZJ  Var_115  H30  C4   C5   C6   -171.53  30.0  3
 XZJ  Var_116  H31  C4   C5   C6    -56.64  30.0  3
 XZJ  Var_117  H32  C5   C6   C7    -53.42  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
 XZJ  chir_01  C10  C12  O1  C9  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
 XZJ  plan-1  C11  0.020
 XZJ  plan-1  C8   0.020
 XZJ  plan-1  O1   0.020
 XZJ  plan-1  O2   0.020
 XZJ  plan-2  C14  0.020
 XZJ  plan-2  C15  0.020
 XZJ  plan-2  O4   0.020
 XZJ  plan-2  O5   0.020
 XZJ  plan-3  C11  0.020
 XZJ  plan-3  C6   0.020
 XZJ  plan-3  C7   0.020
 XZJ  plan-3  C8   0.020
 XZJ  plan-3  C9   0.020
 XZJ  plan-3  H35  0.020

