# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 05:27:34 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: "(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{S},5~{R})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]([C@@H]1CC[C@@H](O1)C(C)(C)O)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=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
 9CZ  9CZ  "(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-1-[(2~{S},5~{R})-5-(2-oxidanylpropan-2-yl)oxolan-2-yl]ethyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol"
  ligand  76  32  .  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_9CZ
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
 9CZ  O3   O  OH1   0  -0.664  -5.4280   2.0347  -0.8429
 9CZ  C25  C  CH1   0  -0.028  -6.1407   1.7986   0.3573
 9CZ  C24  C  CH2   0  -0.488  -7.4851   1.1895  -0.0165
 9CZ  C23  C  CH1   0   0.072  -7.3446  -0.2073  -0.6042
 9CZ  O2   O  OH1   0  -0.674  -8.6464  -0.6927  -0.8586
 9CZ  C22  C  CH2   0  -0.532  -6.5788  -1.1151   0.3627
 9CZ  C26  C  C     0   0.068  -5.3601   0.8620   1.2516
 9CZ  C27  C  C2    0  -0.586  -4.8576   1.2689   2.4155
 9CZ  C21  C  C     0   0.094  -5.2495  -0.5134   0.7294
 9CZ  C20  C  C1    0  -0.299  -4.0937  -1.1693   0.5292
 9CZ  C19  C  C1    0  -0.359  -2.7610  -0.6477   0.7590
 9CZ  C15  C  C     0   0.155  -1.6052  -1.2999   0.5544
 9CZ  C2   C  CH1   0  -0.243  -0.2665  -0.6701   0.7765
 9CZ  C16  C  CH2   0  -0.505  -1.4683  -2.7197   0.0756
 9CZ  C17  C  CH2   0  -0.435  -0.5555  -2.8171  -1.1539
 9CZ  C18  C  CH2   0  -0.416   0.7801  -2.0962  -0.9678
 9CZ  C1   C  CT    0  -0.065   0.5913  -0.6468  -0.5139
 9CZ  C    C  CH3   0  -0.675  -0.0907   0.1810  -1.6046
 9CZ  C5   C  CH1   0  -0.168   1.8561   0.0713   0.0172
 9CZ  C4   C  CH2   0  -0.456   1.2848   1.1648   0.9571
 9CZ  C3   C  CH2   0  -0.453  -0.1509   0.7427   1.3265
 9CZ  C6   C  CH1   0  -0.276   2.8540   0.6314  -1.0077
 9CZ  C14  C  CH3   0  -0.681   3.4331  -0.4370  -1.9332
 9CZ  C7   C  CR15  0   0.078   3.9657   1.4288  -0.3181
 9CZ  C13  C  CH2   0  -0.514   4.9276   2.1689  -1.2702
 9CZ  C12  C  CH2   0  -0.473   6.2736   1.4790  -1.0605
 9CZ  C8   C  CR15  0   0.081   6.1385   0.9309   0.3544
 9CZ  O    O  O     0  -0.517   4.7764   0.5598   0.4634
 9CZ  C9   C  CT    0   0.166   6.9993  -0.2924   0.6959
 9CZ  C11  C  CH3   0  -0.666   6.7820  -0.6988   2.1549
 9CZ  O1   O  OH1   0  -0.681   6.6710  -1.3706  -0.1636
 9CZ  C10  C  CH3   0  -0.671   8.4671   0.0330   0.4604
 9CZ  H1   H  HOH1  0   0.448  -4.5577   2.3747  -0.6120
 9CZ  H2   H  HCH1  0   0.225  -6.3176   2.7396   0.8948
 9CZ  H3   H  HCH2  0   0.238  -8.1015   1.1395   0.8867
 9CZ  H4   H  HCH2  0   0.250  -8.0020   1.8487  -0.7199
 9CZ  H5   H  HCH1  0   0.205  -6.7714  -0.1469  -1.5392
 9CZ  H6   H  HOH1  0   0.449  -8.5678  -1.5404  -1.3072
 9CZ  H7   H  HCH2  0   0.236  -7.1892  -1.2401   1.2659
 9CZ  H8   H  HCH2  0   0.245  -6.4421  -2.1069  -0.0781
 9CZ  H9   H  H     0   0.246  -4.3129   0.6006   3.0704
 9CZ  H10  H  H     0   0.243  -4.9870   2.2894   2.7568
 9CZ  H11  H  H     0   0.232  -4.1727  -2.1723   0.1220
 9CZ  H12  H  H     0   0.228  -2.7056   0.3760   1.1103
 9CZ  H13  H  HCH1  0   0.231   0.2724  -1.3356   1.4702
 9CZ  H14  H  HCH2  0   0.232  -1.0249  -3.3115   0.8859
 9CZ  H15  H  HCH2  0   0.244  -2.4313  -3.1801  -0.1478
 9CZ  H16  H  HCH2  0   0.234  -0.3725  -3.8701  -1.3799
 9CZ  H17  H  HCH2  0   0.222  -1.0797  -2.4099  -2.0224
 9CZ  H18  H  HCH2  0   0.211   1.3749  -2.6267  -0.2148
 9CZ  H19  H  HCH2  0   0.231   1.3468  -2.1500  -1.8985
 9CZ  H20  H  HCH3  0   0.228   0.4931   0.1759  -2.5266
 9CZ  H21  H  HCH3  0   0.237  -1.0818  -0.2040  -1.8431
 9CZ  H22  H  HCH3  0   0.231  -0.2192   1.2240  -1.3108
 9CZ  H23  H  HCH1  0   0.217   2.3900  -0.6620   0.6363
 9CZ  H24  H  HCH2  0   0.235   1.9102   1.2800   1.8430
 9CZ  H25  H  HCH2  0   0.224   1.2794   2.1362   0.4564
 9CZ  H26  H  HCH2  0   0.221  -0.8751   1.4092   0.8538
 9CZ  H27  H  HCH2  0   0.235  -0.3406   0.7846   2.4002
 9CZ  H28  H  HCH1  0   0.224   2.3238   1.3667  -1.6268
 9CZ  H29  H  HCH3  0   0.233   2.6932  -0.7868  -2.6512
 9CZ  H30  H  HCH3  0   0.237   4.2728  -0.0546  -2.5148
 9CZ  H31  H  HCH3  0   0.218   3.7803  -1.3097  -1.3783
 9CZ  H32  H  HCR5  0   0.230   3.5007   2.1658   0.3465
 9CZ  H33  H  HCH2  0   0.244   4.5962   2.1360  -2.3089
 9CZ  H34  H  HCH2  0   0.246   4.9902   3.2212  -0.9897
 9CZ  H35  H  HCH2  0   0.233   6.4156   0.6633  -1.7737
 9CZ  H36  H  HCH2  0   0.244   7.1148   2.1643  -1.1614
 9CZ  H37  H  HCR5  0   0.202   6.3752   1.7295   1.0762
 9CZ  H38  H  HCH3  0   0.232   5.7447  -0.9766   2.3469
 9CZ  H39  H  HCH3  0   0.229   7.4137  -1.5514   2.4106
 9CZ  H40  H  HCH3  0   0.219   7.0375   0.1161   2.8344
 9CZ  H41  H  HOH1  0   0.442   5.7132  -1.4762  -0.1321
 9CZ  H42  H  HCH3  0   0.227   8.7753   0.8847   1.0678
 9CZ  H43  H  HCH3  0   0.237   9.0984  -0.8134   0.7360
 9CZ  H44  H  HCH3  0   0.239   8.6625   0.2774  -0.5844

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
 9CZ  C11  C9   single  1.530  0.020  1.530
 9CZ  C12  C8   single  1.523  0.020  1.523
 9CZ  C12  C13  single  1.527  0.020  1.527
 9CZ  C9   C8   single  1.534  0.020  1.534
 9CZ  C9   C10  single  1.522  0.020  1.522
 9CZ  C9   O1   single  1.417  0.020  1.417
 9CZ  C8   O    single  1.416  0.020  1.416
 9CZ  C13  C7   single  1.543  0.020  1.543
 9CZ  O    C7   single  1.422  0.020  1.422
 9CZ  C7   C6   single  1.532  0.020  1.532
 9CZ  C    C1   single  1.530  0.020  1.530
 9CZ  C6   C14  single  1.527  0.020  1.527
 9CZ  C6   C5   single  1.536  0.020  1.536
 9CZ  C27  C26  double  1.331  0.020  1.331
 9CZ  C1   C5   single  1.548  0.020  1.548
 9CZ  C1   C18  single  1.530  0.020  1.530
 9CZ  C1   C2   single  1.550  0.020  1.550
 9CZ  C5   C4   single  1.551  0.020  1.551
 9CZ  C4   C3   single  1.541  0.020  1.541
 9CZ  C18  C17  single  1.529  0.020  1.529
 9CZ  C17  C16  single  1.534  0.020  1.534
 9CZ  C26  C21  single  1.475  0.020  1.475
 9CZ  C26  C25  single  1.512  0.020  1.512
 9CZ  O3   C25  single  1.416  0.020  1.416
 9CZ  C24  C25  single  1.523  0.020  1.523
 9CZ  C24  C23  single  1.522  0.020  1.522
 9CZ  C22  C21  single  1.505  0.020  1.505
 9CZ  C22  C23  single  1.532  0.020  1.532
 9CZ  C21  C20  double  1.344  0.020  1.344
 9CZ  C20  C19  single  1.449  0.020  1.449
 9CZ  C19  C15  double  1.343  0.020  1.343
 9CZ  C23  O2   single  1.412  0.020  1.412
 9CZ  C3   C2   single  1.520  0.020  1.520
 9CZ  C15  C2   single  1.496  0.020  1.496
 9CZ  C15  C16  single  1.505  0.020  1.505
 9CZ  O3   H1   single  0.850  0.020  0.980
 9CZ  C25  H2   single  0.970  0.020  1.090
 9CZ  C24  H3   single  0.970  0.020  1.090
 9CZ  C24  H4   single  0.970  0.020  1.090
 9CZ  C23  H5   single  0.970  0.020  1.090
 9CZ  O2   H6   single  0.850  0.020  0.980
 9CZ  C22  H7   single  0.970  0.020  1.090
 9CZ  C22  H8   single  0.970  0.020  1.090
 9CZ  C27  H9   single  0.930  0.020  1.080
 9CZ  C27  H10  single  0.930  0.020  1.080
 9CZ  C20  H11  single  0.930  0.020  1.080
 9CZ  C19  H12  single  0.930  0.020  1.080
 9CZ  C2   H13  single  0.970  0.020  1.090
 9CZ  C16  H14  single  0.970  0.020  1.090
 9CZ  C16  H15  single  0.970  0.020  1.090
 9CZ  C17  H16  single  0.970  0.020  1.090
 9CZ  C17  H17  single  0.970  0.020  1.090
 9CZ  C18  H18  single  0.970  0.020  1.090
 9CZ  C18  H19  single  0.970  0.020  1.090
 9CZ  C    H20  single  0.970  0.020  1.090
 9CZ  C    H21  single  0.970  0.020  1.090
 9CZ  C    H22  single  0.970  0.020  1.090
 9CZ  C5   H23  single  0.970  0.020  1.090
 9CZ  C4   H24  single  0.970  0.020  1.090
 9CZ  C4   H25  single  0.970  0.020  1.090
 9CZ  C3   H26  single  0.970  0.020  1.090
 9CZ  C3   H27  single  0.970  0.020  1.090
 9CZ  C6   H28  single  0.970  0.020  1.090
 9CZ  C14  H29  single  0.970  0.020  1.090
 9CZ  C14  H30  single  0.970  0.020  1.090
 9CZ  C14  H31  single  0.970  0.020  1.090
 9CZ  C7   H32  single  0.970  0.020  1.090
 9CZ  C13  H33  single  0.970  0.020  1.090
 9CZ  C13  H34  single  0.970  0.020  1.090
 9CZ  C12  H35  single  0.970  0.020  1.090
 9CZ  C12  H36  single  0.970  0.020  1.090
 9CZ  C8   H37  single  0.970  0.020  1.090
 9CZ  C11  H38  single  0.970  0.020  1.090
 9CZ  C11  H39  single  0.970  0.020  1.090
 9CZ  C11  H40  single  0.970  0.020  1.090
 9CZ  O1   H41  single  0.850  0.020  0.980
 9CZ  C10  H42  single  0.970  0.020  1.090
 9CZ  C10  H43  single  0.970  0.020  1.090
 9CZ  C10  H44  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
 9CZ  H1   O3   C25  108.10  3.000
 9CZ  H2   C25  C26  108.94  3.000
 9CZ  H2   C25  C24  108.71  3.000
 9CZ  C26  C25  C24  110.69  3.000
 9CZ  H2   C25  O3   110.68  3.000
 9CZ  C24  C25  O3   107.64  3.000
 9CZ  C26  C25  O3   110.17  3.000
 9CZ  H4   C24  H3   106.98  3.000
 9CZ  H4   C24  C23  110.39  3.000
 9CZ  H3   C24  C23  109.19  3.000
 9CZ  H4   C24  C25  109.51  3.000
 9CZ  H3   C24  C25  108.23  3.000
 9CZ  C23  C24  C25  112.36  3.000
 9CZ  H5   C23  C22  108.01  3.000
 9CZ  H5   C23  O2   110.28  3.000
 9CZ  C22  C23  O2   111.77  3.000
 9CZ  H5   C23  C24  109.06  3.000
 9CZ  O2   C23  C24  107.45  3.000
 9CZ  C22  C23  C24  110.27  3.000
 9CZ  H6   O2   C23  108.14  3.000
 9CZ  H8   C22  H7   107.34  3.000
 9CZ  H8   C22  C21  110.51  3.000
 9CZ  H7   C22  C21  109.66  3.000
 9CZ  H8   C22  C23  110.21  3.000
 9CZ  H7   C22  C23  108.00  3.000
 9CZ  C21  C22  C23  111.01  3.000
 9CZ  C21  C26  C27  124.47  3.000
 9CZ  C21  C26  C25  114.01  3.000
 9CZ  C27  C26  C25  121.50  3.000
 9CZ  H10  C27  H9   116.79  3.000
 9CZ  H10  C27  C26  121.20  3.000
 9CZ  H9   C27  C26  122.01  3.000
 9CZ  C20  C21  C26  124.91  3.000
 9CZ  C20  C21  C22  121.89  3.000
 9CZ  C26  C21  C22  113.13  3.000
 9CZ  H11  C20  C19  117.32  3.000
 9CZ  H11  C20  C21  116.38  3.000
 9CZ  C19  C20  C21  126.26  3.000
 9CZ  H12  C19  C15  117.65  3.000
 9CZ  H12  C19  C20  116.00  3.000
 9CZ  C15  C19  C20  126.33  3.000
 9CZ  C16  C15  C2   111.29  3.000
 9CZ  C16  C15  C19  125.81  3.000
 9CZ  C2   C15  C19  122.90  3.000
 9CZ  H13  C2   C3   107.23  3.000
 9CZ  H13  C2   C1   105.22  3.000
 9CZ  C3   C2   C1   104.19  3.000
 9CZ  H13  C2   C15  106.07  3.000
 9CZ  C3   C2   C15  120.86  3.000
 9CZ  C1   C2   C15  112.21  3.000
 9CZ  H15  C16  H14  106.29  3.000
 9CZ  H15  C16  C17  109.54  3.000
 9CZ  H14  C16  C17  108.49  3.000
 9CZ  H15  C16  C15  112.53  3.000
 9CZ  H14  C16  C15  108.10  3.000
 9CZ  C17  C16  C15  111.65  3.000
 9CZ  H17  C17  H16  105.96  3.000
 9CZ  H17  C17  C18  109.87  3.000
 9CZ  H16  C17  C18  109.47  3.000
 9CZ  H17  C17  C16  109.13  3.000
 9CZ  H16  C17  C16  109.06  3.000
 9CZ  C18  C17  C16  113.10  3.000
 9CZ  H19  C18  H18  106.27  3.000
 9CZ  H19  C18  C1   111.33  3.000
 9CZ  H18  C18  C1   108.75  3.000
 9CZ  H19  C18  C17  109.07  3.000
 9CZ  H18  C18  C17  109.23  3.000
 9CZ  C1   C18  C17  112.01  3.000
 9CZ  C5   C1   C    110.96  3.000
 9CZ  C5   C1   C18  116.12  3.000
 9CZ  C    C1   C18  110.85  3.000
 9CZ  C18  C1   C2   107.52  3.000
 9CZ  C5   C1   C2    99.99  3.000
 9CZ  C    C1   C2   110.80  3.000
 9CZ  H22  C    H21  106.83  3.000
 9CZ  H22  C    H20  107.15  3.000
 9CZ  H21  C    H20  107.46  3.000
 9CZ  H22  C    C1   112.19  3.000
 9CZ  H21  C    C1   111.74  3.000
 9CZ  H20  C    C1   111.19  3.000
 9CZ  H23  C5   C6   107.68  3.000
 9CZ  H23  C5   C4   107.95  3.000
 9CZ  C6   C5   C4   112.74  3.000
 9CZ  H23  C5   C1   106.30  3.000
 9CZ  C4   C5   C1   103.53  3.000
 9CZ  C6   C5   C1   118.09  3.000
 9CZ  H25  C4   H24  106.33  3.000
 9CZ  H25  C4   C3   110.40  3.000
 9CZ  H24  C4   C3   111.62  3.000
 9CZ  H25  C4   C5   110.54  3.000
 9CZ  H24  C4   C5   110.83  3.000
 9CZ  C3   C4   C5   107.17  3.000
 9CZ  H27  C3   H26  106.69  3.000
 9CZ  H27  C3   C4   112.78  3.000
 9CZ  H26  C3   C4   110.30  3.000
 9CZ  H27  C3   C2   112.24  3.000
 9CZ  H26  C3   C2   111.11  3.000
 9CZ  C4   C3   C2   103.81  3.000
 9CZ  H28  C6   C7   104.82  3.000
 9CZ  H28  C6   C14  108.06  3.000
 9CZ  C7   C6   C14  111.20  3.000
 9CZ  H28  C6   C5   107.86  3.000
 9CZ  C14  C6   C5   113.29  3.000
 9CZ  C7   C6   C5   111.15  3.000
 9CZ  H31  C14  H30  107.86  3.000
 9CZ  H31  C14  H29  107.14  3.000
 9CZ  H30  C14  H29  106.51  3.000
 9CZ  H31  C14  C6   111.84  3.000
 9CZ  H30  C14  C6   111.70  3.000
 9CZ  H29  C14  C6   111.51  3.000
 9CZ  H32  C7   O    108.63  3.000
 9CZ  H32  C7   C13  108.43  3.000
 9CZ  O    C7   C13  106.07  3.000
 9CZ  H32  C7   C6   108.37  3.000
 9CZ  O    C7   C6   110.05  3.000
 9CZ  C13  C7   C6   115.11  3.000
 9CZ  H34  C13  H33  106.94  3.000
 9CZ  H34  C13  C12  110.49  3.000
 9CZ  H33  C13  C12  112.64  3.000
 9CZ  H34  C13  C7   109.87  3.000
 9CZ  H33  C13  C7   112.57  3.000
 9CZ  C12  C13  C7   104.37  3.000
 9CZ  H36  C12  H35  107.98  3.000
 9CZ  H36  C12  C8   112.38  3.000
 9CZ  H35  C12  C8   110.43  3.000
 9CZ  H36  C12  C13  112.56  3.000
 9CZ  H35  C12  C13  111.23  3.000
 9CZ  C8   C12  C13  102.23  3.000
 9CZ  H37  C8   C9   108.15  3.000
 9CZ  H37  C8   O    110.25  3.000
 9CZ  C9   C8   O    108.28  3.000
 9CZ  H37  C8   C12  109.17  3.000
 9CZ  O    C8   C12  104.54  3.000
 9CZ  C9   C8   C12  116.35  3.000
 9CZ  C8   O    C7   110.23  3.000
 9CZ  C10  C9   O1   106.99  3.000
 9CZ  O1   C9   C11  110.08  3.000
 9CZ  C10  C9   C11  109.96  3.000
 9CZ  O1   C9   C8   109.97  3.000
 9CZ  C10  C9   C8   109.65  3.000
 9CZ  C11  C9   C8   110.14  3.000
 9CZ  H40  C11  H39  107.57  3.000
 9CZ  H40  C11  H38  107.65  3.000
 9CZ  H39  C11  H38  108.07  3.000
 9CZ  H40  C11  C9   111.23  3.000
 9CZ  H39  C11  C9   110.40  3.000
 9CZ  H38  C11  C9   111.75  3.000
 9CZ  H41  O1   C9   107.08  3.000
 9CZ  H44  C10  H43  108.19  3.000
 9CZ  H44  C10  H42  107.93  3.000
 9CZ  H43  C10  H42  107.55  3.000
 9CZ  H44  C10  C9   111.65  3.000
 9CZ  H43  C10  C9   110.67  3.000
 9CZ  H42  C10  C9   110.70  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
 9CZ  Var_01  C22  C21  C26  C25   -52.41  30.0  1
 9CZ  Var_02  C26  C21  C22  C23    53.76  30.0  1
 9CZ  Var_03  C18  C17  C16  C15    50.06  30.0  1
 9CZ  Var_04  C5   C4   C3   C2      8.86  30.0  1
 9CZ  Var_05  C17  C16  C15  C2    -53.04  30.0  1
 9CZ  Var_06  C1   C18  C17  C16   -52.59  30.0  1
 9CZ  Var_07  C8   C12  C13  C7    -25.60  30.0  1
 9CZ  Var_08  C19  C20  C21  C22   175.43  30.0  2
 9CZ  Var_09  C15  C19  C20  C21  -179.71  30.0  2
 9CZ  Var_10  C2   C15  C19  C20   177.97  30.0  2
 9CZ  Var_11  H9   C27  C26  C25   178.86  30.0  2
 9CZ  Var_12  H38  C11  C9   C8     61.30  30.0  3
 9CZ  Var_13  H42  C10  C9   C8     58.60  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
 9CZ  chir_01  C25  C26  O3   C24  negativ
 9CZ  chir_02  C23  O2   C22  C24  positiv
 9CZ  chir_03  C2   C1   C3   C15  negativ
 9CZ  chir_04  C1   C5   C18  C2   negativ
 9CZ  chir_05  C5   C4   C1   C6   negativ
 9CZ  chir_06  C6   C5   C14  C7   positiv
 9CZ  chir_07  C7   O    C13  C6   negativ
 9CZ  chir_08  C8   O    C12  C9   positiv

