# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 21:15:39 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7~{a},9,11~{b},12,13,13~{a},13~{b}-tetradecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@H](O)C(C)(C)[C@H]5CC[C@@]34C)[C@@H]12)C(O)=O
#
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
 QZQ  QZQ  '(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7~{a},9,11~{b},12,13,13~{a},13~{b}-tetradecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid'  ligand  78  33  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QZQ
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
 QZQ  C01  C  CR15   0  -0.292  -3.9748  -1.2411   0.2088
 QZQ  C04  C  C      0   0.212  -3.9003  -2.6841  -0.2221
 QZQ  C36  C  CH3    0  -0.740  -3.7753  -2.9771  -1.6898
 QZQ  C37  C  C2     0  -0.613  -3.9934  -3.6730   0.6672
 QZQ  C07  C  CH2    0  -0.445  -5.3167  -0.5873  -0.2482
 QZQ  C02  C  CH2    0  -0.428  -4.9412   0.6494  -1.0780
 QZQ  C12  C  CR5    0  -0.185  -3.5748   1.0667  -0.5217
 QZQ  C2   C  CH2    0  -0.411  -2.7122   1.9039  -1.4546
 QZQ  C3   C  CH2    0  -0.439  -1.2967   2.0499  -0.8871
 QZQ  C19  C  CT     0  -0.037  -0.5915   0.7098  -0.5639
 QZQ  C20  C  CH1    0  -0.194  -1.5296  -0.2107   0.2675
 QZQ  C21  C  CR15   0  -0.178  -2.9036  -0.3063  -0.3840
 QZQ  C15  C  CH2    0  -0.423  -0.8687  -1.5614   0.5245
 QZQ  C13  C  CH2    0  -0.440   0.5079  -1.4282   1.1733
 QZQ  C14  C  CH1    0  -0.190   1.4305  -0.4368   0.4499
 QZQ  C17  C  CT     0  -0.110   2.8909  -0.4161   1.0200
 QZQ  C18  C  CH1    0  -0.180   3.7946   0.6405   0.3216
 QZQ  C23  C  CT     0  -0.112   4.5475   0.1551  -0.9499
 QZQ  C05  C  CH3    0  -0.658   5.4740   1.2647  -1.4659
 QZQ  C06  C  CH3    0  -0.665   3.6692  -0.2738  -2.1287
 QZQ  C24  C  CH1    0   0.067   5.3981  -1.0635  -0.5611
 QZQ  O01  O  OH1    0  -0.674   6.4971  -0.6451   0.2359
 QZQ  C26  C  C1     0  -0.303   4.5785  -2.0882   0.1642
 QZQ  C25  C  C1     0  -0.136   3.4812  -1.7931   0.8504
 QZQ  C28  C  CH2    0  -0.458   3.0635   1.9804   0.1884
 QZQ  C27  C  CH2    0  -0.437   1.6740   1.9132  -0.4335
 QZQ  C22  C  CT     0   0.002   0.7264   0.9421   0.2872
 QZQ  C35  C  CH3    0  -0.718   0.3776   1.5644   1.6582
 QZQ  C33  C  CH3    0  -0.671   2.9414  -0.1471   2.5380
 QZQ  C34  C  CH3    0  -0.701  -0.2825   0.0634  -1.9301
 QZQ  C11  C  C      0   0.445  -3.8358   1.8304   0.8076
 QZQ  O16  O  O      0  -0.616  -4.0623   3.0543   0.6971
 QZQ  O1   O  OC    -1  -0.590  -3.8651   1.1920   1.8802
 QZQ  H1   H  HCR5   0   0.221  -3.9183  -1.2080   1.2970
 QZQ  H2   H  HCH3   0   0.236  -2.7751  -2.7376  -2.0587
 QZQ  H3   H  HCH3   0   0.241  -3.9642  -4.0279  -1.9072
 QZQ  H4   H  HCH3   0   0.234  -4.4740  -2.3802  -2.2811
 QZQ  H5   H  H      0   0.218  -3.9908  -4.7151   0.3699
 QZQ  H6   H  H      0   0.220  -4.0702  -3.4740   1.7298
 QZQ  H7   H  HCH2   0   0.218  -5.9403  -1.2797  -0.8180
 QZQ  H8   H  HCH2   0   0.228  -5.8957  -0.2993   0.6295
 QZQ  H9   H  HCH2   0   0.210  -4.8295   0.3741  -2.1332
 QZQ  H10  H  HCH2   0   0.220  -5.6936   1.4399  -1.0313
 QZQ  H11  H  HCH2   0   0.197  -2.6833   1.4249  -2.4396
 QZQ  H12  H  HCH2   0   0.212  -3.1427   2.8944  -1.6095
 QZQ  H13  H  HCH2   0   0.217  -0.6805   2.6120  -1.5960
 QZQ  H14  H  HCH2   0   0.221  -1.3686   2.6745   0.0046
 QZQ  H15  H  HCH1   0   0.233  -1.6878   0.2627   1.2409
 QZQ  H16  H  HCR5   0   0.209  -2.7526  -0.6457  -1.4175
 QZQ  H17  H  HCH2   0   0.230  -1.5084  -2.1571   1.1803
 QZQ  H18  H  HCH2   0   0.200  -0.7978  -2.1349  -0.4054
 QZQ  H19  H  HCH2   0   0.211   0.3621  -1.1299   2.2144
 QZQ  H20  H  HCH2   0   0.225   0.9658  -2.4183   1.2145
 QZQ  H21  H  HCH1   0   0.235   1.5516  -0.8193  -0.5658
 QZQ  H22  H  HCH1   0   0.222   4.6099   0.8267   1.0305
 QZQ  H23  H  HCH3   0   0.225   6.1930   0.8616  -2.1827
 QZQ  H24  H  HCH3   0   0.223   4.9064   2.0375  -1.9859
 QZQ  H25  H  HCH3   0   0.227   6.0348   1.7501  -0.6667
 QZQ  H26  H  HCH3   0   0.234   2.9791  -1.0798  -1.8856
 QZQ  H27  H  HCH3   0   0.231   3.0916   0.5611  -2.5221
 QZQ  H28  H  HCH3   0   0.225   4.3015  -0.6309  -2.9460
 QZQ  H29  H  HCH1   0   0.195   5.7787  -1.5115  -1.4918
 QZQ  H30  H  HOH1   0   0.445   6.9438  -1.4310   0.5659
 QZQ  H31  H  H      0   0.237   4.9347  -3.1143   0.1458
 QZQ  H32  H  H      0   0.239   2.9776  -2.6008   1.3719
 QZQ  H33  H  HCH2   0   0.219   2.9847   2.4224   1.1857
 QZQ  H34  H  HCH2   0   0.236   3.6719   2.6866  -0.3798
 QZQ  H35  H  HCH2   0   0.226   1.2422   2.9187  -0.4231
 QZQ  H36  H  HCH2   0   0.219   1.7702   1.6384  -1.4839
 QZQ  H37  H  HCH3   0   0.231   1.1998   2.1633   2.0470
 QZQ  H38  H  HCH3   0   0.237  -0.4821   2.2286   1.5971
 QZQ  H39  H  HCH3   0   0.229   0.1488   0.8239   2.4212
 QZQ  H40  H  HCH3   0   0.230   2.2902  -0.8199   3.0964
 QZQ  H41  H  HCH3   0   0.229   3.9584  -0.3009   2.9035
 QZQ  H42  H  HCH3   0   0.234   2.6532   0.8707   2.7907
 QZQ  H43  H  HCH3   0   0.227   0.4520   0.6435  -2.4889
 QZQ  H44  H  HCH3   0   0.228   0.0870  -0.9577  -1.8713
 QZQ  H45  H  HCH3   0   0.235  -1.1758   0.0339  -2.5519

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
 QZQ  C05  C23  single  1.535  0.020  1.535
 QZQ  O01  C24  single  1.421  0.020  1.421
 QZQ  C06  C23  single  1.531  0.020  1.531
 QZQ  C23  C24  single  1.536  0.020  1.536
 QZQ  C23  C18  single  1.555  0.020  1.555
 QZQ  C24  C26  single  1.499  0.020  1.499
 QZQ  C26  C25  double  1.327  0.020  1.327
 QZQ  C18  C28  single  1.532  0.020  1.532
 QZQ  C18  C17  single  1.556  0.020  1.556
 QZQ  C25  C17  single  1.508  0.020  1.508
 QZQ  C28  C27  single  1.524  0.020  1.524
 QZQ  C17  C33  single  1.542  0.020  1.542
 QZQ  C17  C14  single  1.568  0.020  1.568
 QZQ  C27  C22  single  1.536  0.020  1.536
 QZQ  C14  C22  single  1.557  0.020  1.557
 QZQ  C14  C13  single  1.535  0.020  1.535
 QZQ  C22  C35  single  1.546  0.020  1.546
 QZQ  C22  C19  single  1.586  0.020  1.586
 QZQ  C34  C19  single  1.543  0.020  1.543
 QZQ  C13  C15  single  1.528  0.020  1.528
 QZQ  C19  C3   single  1.548  0.020  1.548
 QZQ  C19  C20  single  1.555  0.020  1.555
 QZQ  C15  C20  single  1.526  0.020  1.526
 QZQ  C3   C2   single  1.532  0.020  1.532
 QZQ  C20  C21  single  1.524  0.020  1.524
 QZQ  C36  C04  single  1.502  0.020  1.502
 QZQ  C21  C01  single  1.540  0.020  1.540
 QZQ  C21  C12  single  1.535  0.020  1.535
 QZQ  C2   C12  single  1.522  0.020  1.522
 QZQ  C04  C01  single  1.508  0.020  1.508
 QZQ  C04  C37  double  1.333  0.020  1.333
 QZQ  C01  C07  single  1.561  0.020  1.561
 QZQ  C12  C11  single  1.555  0.020  1.555
 QZQ  C12  C02  single  1.533  0.020  1.533
 QZQ  O16  C11  deloc   1.250  0.020  1.250
 QZQ  C11  O1   deloc   1.249  0.020  1.249
 QZQ  C02  C07  single  1.536  0.020  1.536
 QZQ  C01  H1   single  0.970  0.020  1.090
 QZQ  C36  H2   single  0.970  0.020  1.090
 QZQ  C36  H3   single  0.970  0.020  1.090
 QZQ  C36  H4   single  0.970  0.020  1.090
 QZQ  C37  H5   single  0.930  0.020  1.080
 QZQ  C37  H6   single  0.930  0.020  1.080
 QZQ  C07  H7   single  0.970  0.020  1.090
 QZQ  C07  H8   single  0.970  0.020  1.090
 QZQ  C02  H9   single  0.970  0.020  1.090
 QZQ  C02  H10  single  0.970  0.020  1.090
 QZQ  C2   H11  single  0.970  0.020  1.090
 QZQ  C2   H12  single  0.970  0.020  1.090
 QZQ  C3   H13  single  0.970  0.020  1.090
 QZQ  C3   H14  single  0.970  0.020  1.090
 QZQ  C20  H15  single  0.970  0.020  1.090
 QZQ  C21  H16  single  0.970  0.020  1.090
 QZQ  C15  H17  single  0.970  0.020  1.090
 QZQ  C15  H18  single  0.970  0.020  1.090
 QZQ  C13  H19  single  0.970  0.020  1.090
 QZQ  C13  H20  single  0.970  0.020  1.090
 QZQ  C14  H21  single  0.970  0.020  1.090
 QZQ  C18  H22  single  0.970  0.020  1.090
 QZQ  C05  H23  single  0.970  0.020  1.090
 QZQ  C05  H24  single  0.970  0.020  1.090
 QZQ  C05  H25  single  0.970  0.020  1.090
 QZQ  C06  H26  single  0.970  0.020  1.090
 QZQ  C06  H27  single  0.970  0.020  1.090
 QZQ  C06  H28  single  0.970  0.020  1.090
 QZQ  C24  H29  single  0.970  0.020  1.090
 QZQ  O01  H30  single  0.850  0.020  0.980
 QZQ  C26  H31  single  0.930  0.020  1.080
 QZQ  C25  H32  single  0.930  0.020  1.080
 QZQ  C28  H33  single  0.970  0.020  1.090
 QZQ  C28  H34  single  0.970  0.020  1.090
 QZQ  C27  H35  single  0.970  0.020  1.090
 QZQ  C27  H36  single  0.970  0.020  1.090
 QZQ  C35  H37  single  0.970  0.020  1.090
 QZQ  C35  H38  single  0.970  0.020  1.090
 QZQ  C35  H39  single  0.970  0.020  1.090
 QZQ  C33  H40  single  0.970  0.020  1.090
 QZQ  C33  H41  single  0.970  0.020  1.090
 QZQ  C33  H42  single  0.970  0.020  1.090
 QZQ  C34  H43  single  0.970  0.020  1.090
 QZQ  C34  H44  single  0.970  0.020  1.090
 QZQ  C34  H45  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
 QZQ  H1   C01  C21  109.25  3.000
 QZQ  H1   C01  C07  108.91  3.000
 QZQ  C21  C01  C07  103.36  3.000
 QZQ  H1   C01  C04  108.17  3.000
 QZQ  C07  C01  C04  111.07  3.000
 QZQ  C21  C01  C04  115.88  3.000
 QZQ  C37  C04  C36  120.87  3.000
 QZQ  C37  C04  C01  121.05  3.000
 QZQ  C36  C04  C01  118.04  3.000
 QZQ  H4   C36  H3   107.93  3.000
 QZQ  H4   C36  H2   106.43  3.000
 QZQ  H3   C36  H2   107.62  3.000
 QZQ  H4   C36  C04  111.66  3.000
 QZQ  H3   C36  C04  111.63  3.000
 QZQ  H2   C36  C04  111.31  3.000
 QZQ  H6   C37  H5   116.47  3.000
 QZQ  H6   C37  C04  121.52  3.000
 QZQ  H5   C37  C04  122.01  3.000
 QZQ  H8   C07  H7   106.51  3.000
 QZQ  H8   C07  C02  110.61  3.000
 QZQ  H7   C07  C02  111.61  3.000
 QZQ  H8   C07  C01  109.35  3.000
 QZQ  H7   C07  C01  112.21  3.000
 QZQ  C02  C07  C01  106.57  3.000
 QZQ  H10  C02  H9   107.04  3.000
 QZQ  H10  C02  C12  113.66  3.000
 QZQ  H9   C02  C12  109.07  3.000
 QZQ  H10  C02  C07  113.03  3.000
 QZQ  H9   C02  C07  110.04  3.000
 QZQ  C12  C02  C07  103.95  3.000
 QZQ  C11  C12  C21  115.85  3.000
 QZQ  C11  C12  C2   110.43  3.000
 QZQ  C21  C12  C2   107.41  3.000
 QZQ  C11  C12  C02  107.11  3.000
 QZQ  C2   C12  C02  115.63  3.000
 QZQ  C21  C12  C02  100.30  3.000
 QZQ  H12  C2   H11  106.23  3.000
 QZQ  H12  C2   C3   109.31  3.000
 QZQ  H11  C2   C3   110.51  3.000
 QZQ  H12  C2   C12  111.27  3.000
 QZQ  H11  C2   C12  109.00  3.000
 QZQ  C3   C2   C12  110.44  3.000
 QZQ  H14  C3   H13  105.81  3.000
 QZQ  H14  C3   C19  110.79  3.000
 QZQ  H13  C3   C19  108.86  3.000
 QZQ  H14  C3   C2   107.24  3.000
 QZQ  H13  C3   C2   109.22  3.000
 QZQ  C19  C3   C2   114.56  3.000
 QZQ  C34  C19  C22  111.73  3.000
 QZQ  C34  C19  C20  110.26  3.000
 QZQ  C22  C19  C20  107.52  3.000
 QZQ  C20  C19  C3   110.43  3.000
 QZQ  C34  C19  C3   105.61  3.000
 QZQ  C22  C19  C3   111.33  3.000
 QZQ  H15  C20  C15  107.21  3.000
 QZQ  H15  C20  C21  106.10  3.000
 QZQ  C15  C20  C21  114.02  3.000
 QZQ  H15  C20  C19  107.87  3.000
 QZQ  C21  C20  C19  110.64  3.000
 QZQ  C15  C20  C19  110.65  3.000
 QZQ  H16  C21  C20  107.33  3.000
 QZQ  H16  C21  C12  104.60  3.000
 QZQ  C20  C21  C12  112.13  3.000
 QZQ  H16  C21  C01  105.68  3.000
 QZQ  C12  C21  C01  105.86  3.000
 QZQ  C20  C21  C01  120.04  3.000
 QZQ  H18  C15  H17  105.19  3.000
 QZQ  H18  C15  C13  110.37  3.000
 QZQ  H17  C15  C13  108.67  3.000
 QZQ  H18  C15  C20  110.42  3.000
 QZQ  H17  C15  C20  109.28  3.000
 QZQ  C13  C15  C20  112.62  3.000
 QZQ  H20  C13  H19  105.52  3.000
 QZQ  H20  C13  C14  110.58  3.000
 QZQ  H19  C13  C14  110.66  3.000
 QZQ  H20  C13  C15  108.35  3.000
 QZQ  H19  C13  C15  107.95  3.000
 QZQ  C14  C13  C15  113.44  3.000
 QZQ  H21  C14  C22  105.26  3.000
 QZQ  H21  C14  C17  103.86  3.000
 QZQ  C22  C14  C17  116.59  3.000
 QZQ  H21  C14  C13  106.18  3.000
 QZQ  C22  C14  C13  110.45  3.000
 QZQ  C17  C14  C13  113.38  3.000
 QZQ  C33  C17  C25  104.90  3.000
 QZQ  C33  C17  C18  107.72  3.000
 QZQ  C25  C17  C18  110.02  3.000
 QZQ  C33  C17  C14  113.00  3.000
 QZQ  C25  C17  C14  108.16  3.000
 QZQ  C18  C17  C14  112.75  3.000
 QZQ  H22  C18  C28  105.22  3.000
 QZQ  H22  C18  C23  102.81  3.000
 QZQ  C28  C18  C23  115.65  3.000
 QZQ  H22  C18  C17  104.89  3.000
 QZQ  C28  C18  C17  110.84  3.000
 QZQ  C23  C18  C17  115.86  3.000
 QZQ  C24  C23  C06  106.87  3.000
 QZQ  C24  C23  C05  108.93  3.000
 QZQ  C06  C23  C05  106.85  3.000
 QZQ  C24  C23  C18  107.98  3.000
 QZQ  C06  C23  C18  116.04  3.000
 QZQ  C05  C23  C18  109.96  3.000
 QZQ  H25  C05  H24  107.56  3.000
 QZQ  H25  C05  H23  107.86  3.000
 QZQ  H24  C05  H23  106.92  3.000
 QZQ  H25  C05  C23  112.70  3.000
 QZQ  H24  C05  C23  111.00  3.000
 QZQ  H23  C05  C23  110.56  3.000
 QZQ  H28  C06  H27  106.69  3.000
 QZQ  H28  C06  H26  106.96  3.000
 QZQ  H27  C06  H26  108.19  3.000
 QZQ  H28  C06  C23  109.59  3.000
 QZQ  H27  C06  C23  111.57  3.000
 QZQ  H26  C06  C23  113.52  3.000
 QZQ  H29  C24  C26  108.65  3.000
 QZQ  H29  C24  O01  109.07  3.000
 QZQ  C26  C24  O01  110.66  3.000
 QZQ  H29  C24  C23  107.48  3.000
 QZQ  C26  C24  C23  111.22  3.000
 QZQ  O01  C24  C23  109.68  3.000
 QZQ  H30  O01  C24  108.12  3.000
 QZQ  H31  C26  C25  119.33  3.000
 QZQ  H31  C26  C24  117.27  3.000
 QZQ  C25  C26  C24  123.37  3.000
 QZQ  H32  C25  C26  117.81  3.000
 QZQ  H32  C25  C17  116.36  3.000
 QZQ  C26  C25  C17  125.79  3.000
 QZQ  H34  C28  H33  104.68  3.000
 QZQ  H34  C28  C27  108.92  3.000
 QZQ  H33  C28  C27  108.92  3.000
 QZQ  H34  C28  C18  110.19  3.000
 QZQ  H33  C28  C18  107.98  3.000
 QZQ  C27  C28  C18  115.59  3.000
 QZQ  H36  C27  H35  106.00  3.000
 QZQ  H36  C27  C22  110.31  3.000
 QZQ  H35  C27  C22  109.44  3.000
 QZQ  H36  C27  C28  108.90  3.000
 QZQ  H35  C27  C28  108.39  3.000
 QZQ  C22  C27  C28  113.50  3.000
 QZQ  C35  C22  C27  107.51  3.000
 QZQ  C35  C22  C14  111.47  3.000
 QZQ  C27  C22  C14  109.27  3.000
 QZQ  C35  C22  C19  110.33  3.000
 QZQ  C14  C22  C19  107.59  3.000
 QZQ  C27  C22  C19  110.70  3.000
 QZQ  H39  C35  H38  106.79  3.000
 QZQ  H39  C35  H37  106.42  3.000
 QZQ  H38  C35  H37  106.31  3.000
 QZQ  H39  C35  C22  113.31  3.000
 QZQ  H38  C35  C22  111.98  3.000
 QZQ  H37  C35  C22  111.58  3.000
 QZQ  H42  C33  H41  107.51  3.000
 QZQ  H42  C33  H40  107.47  3.000
 QZQ  H41  C33  H40  107.35  3.000
 QZQ  H42  C33  C17  112.53  3.000
 QZQ  H41  C33  C17  109.60  3.000
 QZQ  H40  C33  C17  112.14  3.000
 QZQ  H45  C34  H44  106.51  3.000
 QZQ  H45  C34  H43  105.93  3.000
 QZQ  H44  C34  H43  107.37  3.000
 QZQ  H45  C34  C19  110.66  3.000
 QZQ  H44  C34  C19  114.44  3.000
 QZQ  H43  C34  C19  111.47  3.000
 QZQ  O1   C11  O16  124.92  3.000
 QZQ  O1   C11  C12  119.16  3.000
 QZQ  O16  C11  C12  115.84  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
 QZQ  Var_01  C12  C02  C07  C01  -27.23  30.0  1
 QZQ  Var_02  C19  C3   C2   C12   54.82  30.0  1
 QZQ  Var_03  C14  C13  C15  C20  -50.06  30.0  1
 QZQ  Var_04  C24  C26  C25  C17   -0.34  30.0  1
 QZQ  Var_05  C22  C27  C28  C18   55.24  30.0  1
 QZQ  Var_06  H23  C05  C23  C18  165.06  30.0  3
 QZQ  Var_07  H26  C06  C23  C18  -58.25  30.0  3
 QZQ  Var_08  H5   C37  C04  C01  176.94   0.0  2
 QZQ  Var_09  H2   C36  C04  C01   73.11  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
 QZQ  chir_01  C01  C21  C04  C07  positiv
 QZQ  chir_02  C12  C02  C2   C21  positiv
 QZQ  chir_03  C19  C3   C20  C22  positiv
 QZQ  chir_04  C20  C19  C15  C21  positiv
 QZQ  chir_05  C21  C12  C01  C20  positiv
 QZQ  chir_06  C14  C17  C22  C13  positiv
 QZQ  chir_07  C17  C25  C18  C14  negativ
 QZQ  chir_08  C18  C23  C28  C17  negativ
 QZQ  chir_09  C24  O01  C23  C26  positiv
 QZQ  chir_10  C22  C14  C27  C19  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
 QZQ  plan-1  C12  0.020
 QZQ  plan-1  C11  0.020
 QZQ  plan-1  O16  0.020
 QZQ  plan-1  O1   0.020
 QZQ  plan-2  C01  0.020
 QZQ  plan-2  C04  0.020
 QZQ  plan-2  C36  0.020
 QZQ  plan-2  C37  0.020
 QZQ  plan-2  H5   0.020
 QZQ  plan-2  H6   0.020

