# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 13:50:22 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@]1(C)[C@@H](C[C@@](C)(C=C)[C@@H](O)[C@@H]3C)OC(=O)CS[C@@H]4CC[C@@H](N)C[C@H]4O
#
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
 62B  62B  '(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[(1R,2R,4R)-4-amino-2-hydroxycyclohexyl]sulfanyl}acetate'  ligand  80  35  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_62B
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
 62B  C10   C  CH1   0  -0.275   3.8888   1.1547   0.7456
 62B  C11   C  CH1   0   0.106   3.6822   1.9315  -0.5846
 62B  C12   C  CT    0  -0.178   2.1998   2.1616  -0.9915
 62B  C13   C  CH2   0  -0.479   1.4403   0.8423  -1.2757
 62B  C14   C  CH1   0   0.092   1.2604  -0.2084  -0.1660
 62B  C16   C  CH3   0  -0.668   0.7874  -2.8796   1.4718
 62B  C17   C  CH3   0  -0.653   4.8361   1.8906   1.6994
 62B  C18   C  CH3   0  -0.702   2.1869   2.9161  -2.3274
 62B  C19   C  C1    0  -0.096   1.4789   2.9337   0.0829
 62B  C20   C  C2    0  -0.550   0.8960   4.1206  -0.0392
 62B  C22   C  CH2   0  -0.691  -2.3976  -0.5787   0.2387
 62B  C23   C  CH1   0  -0.398  -5.1753  -0.2855   0.4436
 62B  C24   C  CH2   0  -0.434  -5.2666  -0.1972  -1.0757
 62B  C25   C  CH2   0  -0.440  -6.6148  -0.7069  -1.5769
 62B  C26   C  CH1   0  -0.088  -7.7837   0.0418  -0.9392
 62B  C27   C  CH2   0  -0.467  -7.6668  -0.0250   0.5790
 62B  C28   C  CH1   0   0.093  -6.3222   0.4984   1.0738
 62B  C1    C  CH2   0  -0.440   5.8075  -0.3357   0.0086
 62B  C2    C  CH2   0  -0.564   5.9888  -1.7039  -0.6307
 62B  C3    C  CR5   0   0.425   4.5926  -2.1946  -0.9462
 62B  C4    C  CR15  0  -0.365   3.5932  -1.0881  -0.6008
 62B  C5    C  CT    0  -0.092   2.1231  -1.4946  -0.3171
 62B  C6    C  CH1   0  -0.218   2.1310  -2.3330   0.9898
 62B  C7    C  CH2   0  -0.432   2.8268  -1.5920   2.1328
 62B  C8    C  CH2   0  -0.436   4.2427  -1.1535   1.7902
 62B  C9    C  CR5   0  -0.084   4.3495  -0.3074   0.5082
 62B  N1    N  NH2   0  -0.790  -9.0992  -0.4250  -1.3523
 62B  O1    O  O     0  -0.395   4.3696  -3.2833  -1.4177
 62B  O2    O  OH1   0  -0.666   4.3576   3.1680  -0.5059
 62B  O3    O  O2    0  -0.470  -0.1214  -0.6246  -0.2147
 62B  O4    O  O     0  -0.431  -0.7858   0.7256   1.4516
 62B  O5    O  OH1   0  -0.669  -6.2033   0.4060   2.4752
 62B  S1    S  S2    0   0.010  -3.6274   0.4132   1.1166
 62B  H10   H  HCH1  0   0.230   2.9425   1.1196   1.2849
 62B  H11   H  HCH1  0   0.210   4.1299   1.3507  -1.4028
 62B  H13   H  HCH2  0   0.264   0.4435   1.1490  -1.5981
 62B  H13A  H  HCH2  0   0.252   1.8850   0.3775  -2.1610
 62B  H14   H  HCH1  0   0.248   1.4286   0.2268   0.8146
 62B  H15   H  HCH3  0   0.226   1.6800  -1.7817  -2.4397
 62B  H15A  H  HCH3  0   0.252   2.1107  -3.2564  -1.5946
 62B  H15B  H  HCH3  0   0.239   0.5236  -2.5557  -1.3694
 62B  H16   H  HCH3  0   0.233   0.2044  -3.3433   0.6774
 62B  H16A  H  HCH3  0   0.232   0.9698  -3.6461   2.2271
 62B  H16B  H  HCH3  0   0.214   0.1690  -2.1196   1.9501
 62B  H17   H  HCH3  0   0.235   4.4237   2.8592   1.9778
 62B  H17A  H  HCH3  0   0.226   4.9643   1.3281   2.6228
 62B  H17B  H  HCH3  0   0.226   5.8239   2.0610   1.2747
 62B  H18   H  HCH3  0   0.241   2.7851   2.3850  -3.0715
 62B  H18A  H  HCH3  0   0.245   1.1734   2.9961  -2.7233
 62B  H18B  H  HCH3  0   0.237   2.5759   3.9310  -2.2454
 62B  H19   H  H     0   0.240   1.4140   2.4527   1.0537
 62B  H20   H  H     0   0.236   0.3880   4.5743   0.8022
 62B  H20A  H  H     0   0.231   0.8877   4.6862  -0.9621
 62B  H22   H  HCH2  0   0.299  -2.5314  -0.5280  -0.8422
 62B  H22A  H  HCH2  0   0.306  -2.4710  -1.6331   0.5217
 62B  H23   H  HCH1  0   0.267  -5.2471  -1.3344   0.7544
 62B  H24A  H  HCH2  0   0.252  -4.4702  -0.7785  -1.5415
 62B  H25   H  HCH2  0   0.237  -6.6610  -0.6108  -2.6652
 62B  H25A  H  HCH2  0   0.215  -6.7117  -1.7757  -1.3516
 62B  H26   H  HCH1  0   0.218  -7.7105   1.0951  -1.2372
 62B  H27   H  HCH2  0   0.241  -8.4714   0.5611   1.0332
 62B  H27A  H  HCH2  0   0.221  -7.7959  -1.0621   0.9123
 62B  H28   H  HCH1  0   0.203  -6.2231   1.5466   0.7492
 62B  H1    H  HCH2  0   0.252   6.5160  -0.1613   0.8192
 62B  H1A   H  HCH2  0   0.247   5.9674   0.4514  -0.7324
 62B  H2    H  HCH2  0   0.285   6.5916  -1.6883  -1.5410
 62B  H2A   H  HCH2  0   0.277   6.4648  -2.4232   0.0402
 62B  H4    H  HCR5  0   0.291   3.6156  -0.4907  -1.5257
 62B  H6    H  HCH1  0   0.229   2.7433  -3.2117   0.7542
 62B  H7    H  HCH2  0   0.216   2.2258  -0.7335   2.4517
 62B  H7A   H  HCH2  0   0.240   2.8647  -2.2515   3.0043
 62B  H8    H  HCH2  0   0.246   4.6823  -0.6202   2.6350
 62B  H8A   H  HCH2  0   0.235   4.8583  -2.0538   1.6812
 62B  HN1   H  HNH2  0   0.343  -9.1817  -0.3409  -2.3587
 62B  HN1A  H  HNH2  0   0.334  -9.1742  -1.4184  -1.1603
 62B  HO2   H  HOH1  0   0.452   4.4853   3.5000  -1.3986
 62B  HO5   H  HOH1  0   0.452  -6.9045   0.9338   2.8705
 62B  C15   C  CH3   0  -0.677   1.5768  -2.3180  -1.4936
 62B  C21   C  C     0   0.616  -1.0202  -0.0691   0.5782
 62B  H24   H  HCH2  0   0.229  -5.1172   0.8422  -1.3851

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
 62B  C10  C11   single  1.554  0.020  1.554
 62B  C10  C17   single  1.533  0.020  1.533
 62B  C10  C9    single  1.551  0.020  1.551
 62B  C11  C12   single  1.554  0.020  1.554
 62B  C11  O2    single  1.411  0.020  1.411
 62B  C12  C13   single  1.549  0.020  1.549
 62B  C12  C18   single  1.534  0.020  1.534
 62B  C12  C19   single  1.507  0.020  1.507
 62B  C13  C14   single  1.539  0.020  1.539
 62B  C14  C5    single  1.556  0.020  1.556
 62B  C14  O3    single  1.444  0.020  1.444
 62B  C15  C5    single  1.536  0.020  1.536
 62B  C16  C6    single  1.529  0.020  1.529
 62B  C19  C20   double  1.328  0.020  1.328
 62B  C21  C22   single  1.507  0.020  1.507
 62B  C21  O3    single  1.321  0.020  1.321
 62B  C21  O4    double  1.204  0.020  1.204
 62B  C22  S1    single  1.808  0.020  1.808
 62B  C23  C24   single  1.525  0.020  1.525
 62B  C23  C28   single  1.525  0.020  1.525
 62B  C23  S1    single  1.827  0.020  1.827
 62B  C24  C25   single  1.526  0.020  1.526
 62B  C25  C26   single  1.528  0.020  1.528
 62B  C26  C27   single  1.524  0.020  1.524
 62B  C26  N1    single  1.456  0.020  1.456
 62B  C27  C28   single  1.525  0.020  1.525
 62B  C28  O5    single  1.409  0.020  1.409
 62B  C1   C2    single  1.521  0.020  1.521
 62B  C1   C9    single  1.542  0.020  1.542
 62B  C2   C3    single  1.513  0.020  1.513
 62B  C3   C4    single  1.531  0.020  1.531
 62B  C3   O1    double  1.207  0.020  1.207
 62B  C4   C5    single  1.551  0.020  1.551
 62B  C4   C9    single  1.553  0.020  1.553
 62B  C5   C6    single  1.553  0.020  1.553
 62B  C6   C7    single  1.530  0.020  1.530
 62B  C7   C8    single  1.521  0.020  1.521
 62B  C8   C9    single  1.540  0.020  1.540
 62B  C10  H10   single  0.970  0.020  1.090
 62B  C11  H11   single  0.970  0.020  1.090
 62B  C13  H13   single  0.970  0.020  1.090
 62B  C13  H13A  single  0.970  0.020  1.090
 62B  C14  H14   single  0.970  0.020  1.090
 62B  C15  H15   single  0.970  0.020  1.090
 62B  C15  H15A  single  0.970  0.020  1.090
 62B  C15  H15B  single  0.970  0.020  1.090
 62B  C16  H16   single  0.970  0.020  1.090
 62B  C16  H16A  single  0.970  0.020  1.090
 62B  C16  H16B  single  0.970  0.020  1.090
 62B  C17  H17   single  0.970  0.020  1.090
 62B  C17  H17A  single  0.970  0.020  1.090
 62B  C17  H17B  single  0.970  0.020  1.090
 62B  C18  H18   single  0.970  0.020  1.090
 62B  C18  H18A  single  0.970  0.020  1.090
 62B  C18  H18B  single  0.970  0.020  1.090
 62B  C19  H19   single  0.930  0.020  1.080
 62B  C20  H20   single  0.930  0.020  1.080
 62B  C20  H20A  single  0.930  0.020  1.080
 62B  C22  H22   single  0.970  0.020  1.090
 62B  C22  H22A  single  0.970  0.020  1.090
 62B  C23  H23   single  0.970  0.020  1.090
 62B  C24  H24   single  0.970  0.020  1.090
 62B  C24  H24A  single  0.970  0.020  1.090
 62B  C25  H25   single  0.970  0.020  1.090
 62B  C25  H25A  single  0.970  0.020  1.090
 62B  C26  H26   single  0.970  0.020  1.090
 62B  C27  H27   single  0.970  0.020  1.090
 62B  C27  H27A  single  0.970  0.020  1.090
 62B  C28  H28   single  0.970  0.020  1.090
 62B  C1   H1    single  0.970  0.020  1.090
 62B  C1   H1A   single  0.970  0.020  1.090
 62B  C2   H2    single  0.970  0.020  1.090
 62B  C2   H2A   single  0.970  0.020  1.090
 62B  C4   H4    single  0.970  0.020  1.090
 62B  C6   H6    single  0.970  0.020  1.090
 62B  C7   H7    single  0.970  0.020  1.090
 62B  C7   H7A   single  0.970  0.020  1.090
 62B  C8   H8    single  0.970  0.020  1.090
 62B  C8   H8A   single  0.970  0.020  1.090
 62B  N1   HN1   single  0.890  0.020  1.040
 62B  N1   HN1A  single  0.890  0.020  1.040
 62B  O2   HO2   single  0.850  0.020  0.980
 62B  O5   HO5   single  0.850  0.020  0.980

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
 62B  H10   C10  C9    107.66  3.000
 62B  H10   C10  C17   104.14  3.000
 62B  C9    C10  C17   111.36  3.000
 62B  H10   C10  C11   108.92  3.000
 62B  C9    C10  C11   112.30  3.000
 62B  C17   C10  C11   112.01  3.000
 62B  H11   C11  O2    108.05  3.000
 62B  H11   C11  C12   105.78  3.000
 62B  O2    C11  C12   109.96  3.000
 62B  H11   C11  C10   108.60  3.000
 62B  O2    C11  C10   109.06  3.000
 62B  C12   C11  C10   115.14  3.000
 62B  C19   C12  C18   111.40  3.000
 62B  C19   C12  C13   109.44  3.000
 62B  C18   C12  C13   104.78  3.000
 62B  C19   C12  C11   110.21  3.000
 62B  C18   C12  C11   107.98  3.000
 62B  C13   C12  C11   112.94  3.000
 62B  H13A  C13  H13   104.57  3.000
 62B  H13A  C13  C14   109.93  3.000
 62B  H13   C13  C14   107.34  3.000
 62B  H13A  C13  C12   108.12  3.000
 62B  H13   C13  C12   105.23  3.000
 62B  C14   C13  C12   120.44  3.000
 62B  H14   C14  O3    107.11  3.000
 62B  H14   C14  C5    109.45  3.000
 62B  O3    C14  C5    106.80  3.000
 62B  H14   C14  C13   111.07  3.000
 62B  O3    C14  C13   106.52  3.000
 62B  C5    C14  C13   115.44  3.000
 62B  H16B  C16  H16A  106.31  3.000
 62B  H16B  C16  H16   108.25  3.000
 62B  H16A  C16  H16   107.17  3.000
 62B  H16B  C16  C6    112.81  3.000
 62B  H16A  C16  C6    108.81  3.000
 62B  H16   C16  C6    113.13  3.000
 62B  H17B  C17  H17A  107.75  3.000
 62B  H17B  C17  H17   107.71  3.000
 62B  H17A  C17  H17   106.69  3.000
 62B  H17B  C17  C10   113.16  3.000
 62B  H17A  C17  C10   110.64  3.000
 62B  H17   C17  C10   110.61  3.000
 62B  H18B  C18  H18A  106.89  3.000
 62B  H18B  C18  H18   107.97  3.000
 62B  H18A  C18  H18   107.29  3.000
 62B  H18B  C18  C12   112.91  3.000
 62B  H18A  C18  C12   111.09  3.000
 62B  H18   C18  C12   110.45  3.000
 62B  H19   C19  C20   116.88  3.000
 62B  H19   C19  C12   116.06  3.000
 62B  C20   C19  C12   127.05  3.000
 62B  H20A  C20  H20   116.11  3.000
 62B  H20A  C20  C19   123.28  3.000
 62B  H20   C20  C19   120.61  3.000
 62B  H22A  C22  H22   107.04  3.000
 62B  H22A  C22  S1    110.95  3.000
 62B  H22   C22  S1    111.87  3.000
 62B  H22A  C22  C21   109.19  3.000
 62B  H22   C22  C21   108.64  3.000
 62B  S1    C22  C21   109.08  3.000
 62B  H23   C23  S1    108.48  3.000
 62B  H23   C23  C28   108.98  3.000
 62B  S1    C23  C28   106.76  3.000
 62B  H23   C23  C24   109.51  3.000
 62B  S1    C23  C24   113.31  3.000
 62B  C28   C23  C24   109.69  3.000
 62B  H24A  C24  H24   106.60  3.000
 62B  H24A  C24  C25   109.08  3.000
 62B  H24   C24  C25   110.17  3.000
 62B  H24A  C24  C23   110.56  3.000
 62B  H24   C24  C23   109.18  3.000
 62B  C25   C24  C23   111.15  3.000
 62B  H25A  C25  H25   106.65  3.000
 62B  H25A  C25  C26   108.92  3.000
 62B  H25   C25  C26   109.88  3.000
 62B  H25A  C25  C24   109.64  3.000
 62B  H25   C25  C24   109.57  3.000
 62B  C26   C25  C24   112.04  3.000
 62B  H26   C26  N1    106.92  3.000
 62B  H26   C26  C27   107.91  3.000
 62B  N1    C26  C27   109.75  3.000
 62B  H26   C26  C25   107.83  3.000
 62B  N1    C26  C25   114.57  3.000
 62B  C27   C26  C25   109.62  3.000
 62B  H27A  C27  H27   107.08  3.000
 62B  H27A  C27  C28   109.25  3.000
 62B  H27   C27  C28   109.26  3.000
 62B  H27A  C27  C26   109.57  3.000
 62B  H27   C27  C26   109.49  3.000
 62B  C28   C27  C26   112.06  3.000
 62B  H28   C28  O5    110.35  3.000
 62B  H28   C28  C27   108.07  3.000
 62B  O5    C28  C27   111.98  3.000
 62B  H28   C28  C23   107.43  3.000
 62B  O5    C28  C23   108.28  3.000
 62B  C27   C28  C23   110.64  3.000
 62B  H1A   C1   H1    107.08  3.000
 62B  H1A   C1   C9    110.17  3.000
 62B  H1    C1   C9    111.75  3.000
 62B  H1A   C1   C2    110.21  3.000
 62B  H1    C1   C2    112.27  3.000
 62B  C9    C1   C2    105.40  3.000
 62B  H2A   C2   H2    106.31  3.000
 62B  H2A   C2   C3    108.45  3.000
 62B  H2    C2   C3    109.89  3.000
 62B  H2A   C2   C1    112.70  3.000
 62B  H2    C2   C1    113.78  3.000
 62B  C3    C2   C1    105.63  3.000
 62B  O1    C3   C4    128.28  3.000
 62B  O1    C3   C2    122.98  3.000
 62B  C4    C3   C2    108.72  3.000
 62B  H4    C4   C9    108.49  3.000
 62B  H4    C4   C5    108.36  3.000
 62B  C9    C4   C5    117.56  3.000
 62B  H4    C4   C3    100.92  3.000
 62B  C9    C4   C3    101.93  3.000
 62B  C5    C4   C3    118.07  3.000
 62B  C6    C5   C4    106.89  3.000
 62B  C6    C5   C15   110.91  3.000
 62B  C4    C5   C15   109.71  3.000
 62B  C6    C5   C14   111.56  3.000
 62B  C4    C5   C14   109.06  3.000
 62B  C15   C5   C14   108.68  3.000
 62B  H6    C6   C7    107.14  3.000
 62B  H6    C6   C5    104.76  3.000
 62B  C7    C6   C5    111.70  3.000
 62B  H6    C6   C16   105.78  3.000
 62B  C7    C6   C16   109.72  3.000
 62B  C5    C6   C16   117.00  3.000
 62B  H7A   C7   H7    105.05  3.000
 62B  H7A   C7   C8    108.73  3.000
 62B  H7    C7   C8    110.51  3.000
 62B  H7A   C7   C6    108.61  3.000
 62B  H7    C7   C6    110.34  3.000
 62B  C8    C7   C6    113.25  3.000
 62B  H8A   C8   H8    104.60  3.000
 62B  H8A   C8   C9    109.25  3.000
 62B  H8    C8   C9    110.37  3.000
 62B  H8A   C8   C7    107.96  3.000
 62B  H8    C8   C7    109.96  3.000
 62B  C9    C8   C7    114.23  3.000
 62B  C8    C9   C4    106.53  3.000
 62B  C8    C9   C1    108.98  3.000
 62B  C4    C9   C1    102.70  3.000
 62B  C8    C9   C10   111.71  3.000
 62B  C4    C9   C10   116.01  3.000
 62B  C1    C9   C10   110.36  3.000
 62B  HN1A  N1   HN1   105.26  3.000
 62B  HN1A  N1   C26   109.09  3.000
 62B  HN1   N1   C26   109.20  3.000
 62B  HO2   O2   C11   108.33  3.000
 62B  C21   O3   C14   120.64  3.000
 62B  HO5   O5   C28   108.11  3.000
 62B  C23   S1   C22   100.82  3.000
 62B  H15B  C15  H15A  107.37  3.000
 62B  H15B  C15  H15   107.33  3.000
 62B  H15A  C15  H15   107.31  3.000
 62B  H15B  C15  C5    111.98  3.000
 62B  H15A  C15  C5    111.11  3.000
 62B  H15   C15  C5    111.50  3.000
 62B  O4    C21  O3    125.49  3.000
 62B  O4    C21  C22   124.36  3.000
 62B  O3    C21  C22   110.15  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
 62B  Var_01  C26  C25  C24  C23    56.49  30.0  1
 62B  Var_02  C4   C3   C2   C1      4.33  30.0  1
 62B  Var_03  C9   C1   C2   C3     20.32  30.0  1
 62B  Var_04  C9   C8   C7   C6     54.51  30.0  3
 62B  Var_05  C22  C21  O3   C14   174.46  30.0  1
 62B  Var_06  H20  C20  C19  C12   178.83   0.0  2
 62B  Var_07  H22  C22  S1   C23    55.11  30.0  2
 62B  Var_08  S1   C22  C21  O3   -169.59  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
 62B  chir_01  C10  C11  C17  C9   positiv
 62B  chir_02  C11  O2   C10  C12  negativ
 62B  chir_03  C12  C18  C13  C11  negativ
 62B  chir_04  C14  O3   C5   C13  negativ
 62B  chir_05  C23  S1   C24  C28  positiv
 62B  chir_06  C26  N1   C25  C27  positiv
 62B  chir_07  C28  O5   C23  C27  negativ
 62B  chir_08  C4   C3   C5   C9   negativ
 62B  chir_09  C5   C14  C4   C6   negativ
 62B  chir_10  C6   C7   C5   C16  positiv
 62B  chir_11  C9   C4   C1   C10  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
 62B  plan-1  C2    0.020
 62B  plan-1  C3    0.020
 62B  plan-1  C4    0.020
 62B  plan-1  O1    0.020
 62B  plan-2  C12   0.020
 62B  plan-2  C19   0.020
 62B  plan-2  C20   0.020
 62B  plan-2  H19   0.020
 62B  plan-2  H20   0.020
 62B  plan-2  H20A  0.020
 62B  plan-3  C22   0.020
 62B  plan-3  O3    0.020
 62B  plan-3  O4    0.020
 62B  plan-3  C21   0.020

