# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:22:49 2022
#   Inital geometry file: a 180 line input string
#   Ligand name: (5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1C[C@H](C)[C@@]2(O)C[C@H]3C(=C(C)C(=O)C(=C3[C@@H]4O[C@H](CC[C@H](C)\C=C(/C)C1)[C@H](C)[C@H](O)[C@H]4C)O)O2
#
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
 2YD  2YD  (5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5H)-one  ligand  79  35  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2YD
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
 2YD  O1   O  OH1   0  -0.626   4.3880   0.5809  -0.3609
 2YD  C1   C  C     0   0.199   3.4831  -0.4010  -0.2600
 2YD  C    C  C     0   0.321   4.0477  -1.7531  -0.5697
 2YD  O    O  O     0  -0.470   5.2518  -1.7968  -0.8137
 2YD  C2   C  C     0   0.034   2.2101  -0.2155   0.1096
 2YD  C3   C  CH1   0  -0.462   1.3286  -1.4156   0.2036
 2YD  C22  C  CH1   0   0.044   1.5214   1.0601   0.5084
 2YD  C23  C  CH1   0  -0.299   2.3195   2.2556   1.0309
 2YD  C27  C  CH3   0  -0.688   3.0877   1.8889   2.2973
 2YD  C24  C  CH1   0   0.095   1.3100   3.3847   1.3290
 2YD  O5   O  OH1   0  -0.676   1.9525   4.5885   1.6876
 2YD  C25  C  CH1   0  -0.270   0.3602   3.6736   0.1597
 2YD  C26  C  CH3   0  -0.674   1.0390   4.3645  -1.0192
 2YD  O4   O  O2    0  -0.495   0.7271   1.4297  -0.5975
 2YD  C21  C  CH1   0   0.053  -0.2863   2.3427  -0.2270
 2YD  C20  C  CH2   0  -0.469  -1.3224   2.3675  -1.3336
 2YD  C19  C  CH2   0  -0.424  -2.6151   3.0758  -0.9240
 2YD  C17  C  CH1   0  -0.280  -3.8539   2.4470  -1.5775
 2YD  C18  C  CH3   0  -0.649  -5.1121   3.2798  -1.3270
 2YD  C16  C  C1    0  -0.299  -4.0054   0.9794  -1.2262
 2YD  C15  C  C     0   0.141  -4.1947   0.3989  -0.0355
 2YD  C28  C  CH3   0  -0.751  -4.3378   1.1397   1.2623
 2YD  C14  C  CH2   0  -0.485  -4.2726  -1.1088   0.0455
 2YD  C12  C  CH1   0  -0.241  -3.2329  -1.7760   0.9820
 2YD  C13  C  CH3   0  -0.673  -3.7875  -1.9437   2.3972
 2YD  C11  C  CH2   0  -0.435  -2.7671  -3.1449   0.4293
 2YD  C9   C  CH1   0  -0.277  -1.2717  -3.5091   0.5293
 2YD  C10  C  CH3   0  -0.700  -0.7114  -3.2809   1.9285
 2YD  C5   C  CT    0   0.527  -0.4048  -2.8987  -0.5858
 2YD  C4   C  CH2   0  -0.551  -0.0383  -1.4086  -0.4881
 2YD  O2   O  OH1   0  -0.642  -0.9787  -3.2456  -1.7835
 2YD  O3   O  O2    0  -0.482   0.9122  -3.5623  -0.5325
 2YD  C6   C  C     0   0.484   1.8800  -2.6779  -0.3381
 2YD  C7   C  C     0  -0.220   3.1751  -2.9003  -0.6427
 2YD  C8   C  CH3   0  -0.716   3.6776  -4.2209  -1.1412
 2YD  H1   H  HOH1  0   0.463   5.2348   0.1529  -0.5772
 2YD  H4   H  HCH1  0   0.319   1.1618  -1.5889   1.2773
 2YD  H5   H  HCH1  0   0.199   0.8474   0.7750   1.3402
 2YD  H6   H  HCH1  0   0.239   3.0178   2.5997   0.2644
 2YD  H7   H  HCH3  0   0.251   3.7807   1.0654   2.1361
 2YD  H8   H  HCH3  0   0.229   3.6838   2.7257   2.6646
 2YD  H9   H  HCH3  0   0.221   2.4022   1.5959   3.0970
 2YD  H10  H  HCH1  0   0.198   0.6824   3.0353   2.1666
 2YD  H11  H  HOH1  0   0.450   2.3971   4.4601   2.5305
 2YD  H12  H  HCH1  0   0.239  -0.4310   4.3313   0.5397
 2YD  H13  H  HCH3  0   0.223   1.8293   3.7534  -1.4554
 2YD  H14  H  HCH3  0   0.232   0.3179   4.5799  -1.8089
 2YD  H15  H  HCH3  0   0.234   1.4788   5.3148  -0.7202
 2YD  H16  H  HCH1  0   0.202  -0.7970   1.9466   0.6693
 2YD  H17  H  HCH2  0   0.231  -0.9211   2.8043  -2.2517
 2YD  H18  H  HCH2  0   0.247  -1.5457   1.3213  -1.5606
 2YD  H19  H  HCH2  0   0.221  -2.7281   3.0453   0.1633
 2YD  H20  H  HCH2  0   0.226  -2.5679   4.1365  -1.1878
 2YD  H21  H  HCH1  0   0.226  -3.6825   2.4772  -2.6593
 2YD  H22  H  HCH3  0   0.224  -4.9908   4.2830  -1.7408
 2YD  H23  H  HCH3  0   0.228  -5.9849   2.8280  -1.7993
 2YD  H24  H  HCH3  0   0.218  -5.3336   3.3927  -0.2659
 2YD  H25  H  H     0   0.222  -3.9163   0.3044  -2.0736
 2YD  H26  H  HCH3  0   0.246  -4.4899   2.2071   1.1356
 2YD  H27  H  HCH3  0   0.238  -5.1842   0.7540   1.8350
 2YD  H28  H  HCH3  0   0.240  -3.4519   1.0147   1.8902
 2YD  H29  H  HCH2  0   0.225  -5.2770  -1.4047   0.3739
 2YD  H30  H  HCH2  0   0.234  -4.1573  -1.5040  -0.9660
 2YD  H31  H  HCH1  0   0.223  -2.3741  -1.1012   1.0411
 2YD  H32  H  HCH3  0   0.218  -4.6529  -2.6107   2.3824
 2YD  H33  H  HCH3  0   0.234  -3.0499  -2.3781   3.0716
 2YD  H34  H  HCH3  0   0.235  -4.1100  -0.9992   2.8335
 2YD  H35  H  HCH2  0   0.234  -3.3093  -3.9304   0.9644
 2YD  H36  H  HCH2  0   0.243  -3.0738  -3.2514  -0.6115
 2YD  H37  H  HCH1  0   0.254  -1.2248  -4.5891   0.3448
 2YD  H38  H  HCH3  0   0.227  -0.7583  -2.2354   2.2402
 2YD  H39  H  HCH3  0   0.252  -1.2940  -3.8529   2.6509
 2YD  H40  H  HCH3  0   0.247   0.3214  -3.6161   2.0230
 2YD  H41  H  HCH2  0   0.278  -0.7892  -0.8257   0.0357
 2YD  H42  H  HCH2  0   0.284   0.0609  -0.9818  -1.4888
 2YD  H43  H  HOH1  0   0.461  -0.5900  -2.7356  -2.5035
 2YD  H44  H  HCH3  0   0.249   4.7097  -4.1460  -1.4758
 2YD  H45  H  HCH3  0   0.247   3.6389  -4.9849  -0.3635
 2YD  H46  H  HCH3  0   0.244   3.0814  -4.5819  -1.9804

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
 2YD  O    C    double  1.229  0.020  1.229
 2YD  O1   C1   single  1.339  0.020  1.339
 2YD  C    C1   single  1.498  0.020  1.498
 2YD  C    C7   single  1.443  0.020  1.443
 2YD  C8   C7   single  1.498  0.020  1.498
 2YD  C1   C2   double  1.338  0.020  1.338
 2YD  C7   C6   double  1.349  0.020  1.349
 2YD  C2   C22  single  1.503  0.020  1.503
 2YD  C2   C3   single  1.492  0.020  1.492
 2YD  C6   C3   single  1.480  0.020  1.480
 2YD  C6   O3   single  1.325  0.020  1.325
 2YD  C18  C17  single  1.529  0.020  1.529
 2YD  C10  C9   single  1.524  0.020  1.524
 2YD  C22  O4   single  1.411  0.020  1.411
 2YD  C22  C23  single  1.529  0.020  1.529
 2YD  C3   C4   single  1.532  0.020  1.532
 2YD  O3   C5   single  1.476  0.020  1.476
 2YD  C27  C23  single  1.526  0.020  1.526
 2YD  C19  C17  single  1.535  0.020  1.535
 2YD  C19  C20  single  1.530  0.020  1.530
 2YD  O4   C21  single  1.413  0.020  1.413
 2YD  C23  C24  single  1.544  0.020  1.544
 2YD  C17  C16  single  1.517  0.020  1.517
 2YD  C21  C20  single  1.516  0.020  1.516
 2YD  C21  C25  single  1.529  0.020  1.529
 2YD  C9   C5   single  1.539  0.020  1.539
 2YD  C9   C11  single  1.542  0.020  1.542
 2YD  C5   C4   single  1.538  0.020  1.538
 2YD  C5   O2   single  1.373  0.020  1.373
 2YD  C24  C25  single  1.534  0.020  1.534
 2YD  C24  O5   single  1.411  0.020  1.411
 2YD  C16  C15  double  1.338  0.020  1.338
 2YD  C25  C26  single  1.526  0.020  1.526
 2YD  C11  C12  single  1.548  0.020  1.548
 2YD  C12  C13  single  1.529  0.020  1.529
 2YD  C12  C14  single  1.550  0.020  1.550
 2YD  C15  C14  single  1.512  0.020  1.512
 2YD  C15  C28  single  1.501  0.020  1.501
 2YD  O1   H1   single  0.850  0.020  0.980
 2YD  C3   H4   single  0.970  0.020  1.090
 2YD  C22  H5   single  0.970  0.020  1.090
 2YD  C23  H6   single  0.970  0.020  1.090
 2YD  C27  H7   single  0.970  0.020  1.090
 2YD  C27  H8   single  0.970  0.020  1.090
 2YD  C27  H9   single  0.970  0.020  1.090
 2YD  C24  H10  single  0.970  0.020  1.090
 2YD  O5   H11  single  0.850  0.020  0.980
 2YD  C25  H12  single  0.970  0.020  1.090
 2YD  C26  H13  single  0.970  0.020  1.090
 2YD  C26  H14  single  0.970  0.020  1.090
 2YD  C26  H15  single  0.970  0.020  1.090
 2YD  C21  H16  single  0.970  0.020  1.090
 2YD  C20  H17  single  0.970  0.020  1.090
 2YD  C20  H18  single  0.970  0.020  1.090
 2YD  C19  H19  single  0.970  0.020  1.090
 2YD  C19  H20  single  0.970  0.020  1.090
 2YD  C17  H21  single  0.970  0.020  1.090
 2YD  C18  H22  single  0.970  0.020  1.090
 2YD  C18  H23  single  0.970  0.020  1.090
 2YD  C18  H24  single  0.970  0.020  1.090
 2YD  C16  H25  single  0.930  0.020  1.080
 2YD  C28  H26  single  0.970  0.020  1.090
 2YD  C28  H27  single  0.970  0.020  1.090
 2YD  C28  H28  single  0.970  0.020  1.090
 2YD  C14  H29  single  0.970  0.020  1.090
 2YD  C14  H30  single  0.970  0.020  1.090
 2YD  C12  H31  single  0.970  0.020  1.090
 2YD  C13  H32  single  0.970  0.020  1.090
 2YD  C13  H33  single  0.970  0.020  1.090
 2YD  C13  H34  single  0.970  0.020  1.090
 2YD  C11  H35  single  0.970  0.020  1.090
 2YD  C11  H36  single  0.970  0.020  1.090
 2YD  C9   H37  single  0.970  0.020  1.090
 2YD  C10  H38  single  0.970  0.020  1.090
 2YD  C10  H39  single  0.970  0.020  1.090
 2YD  C10  H40  single  0.970  0.020  1.090
 2YD  C4   H41  single  0.970  0.020  1.090
 2YD  C4   H42  single  0.970  0.020  1.090
 2YD  O2   H43  single  0.850  0.020  0.980
 2YD  C8   H44  single  0.970  0.020  1.090
 2YD  C8   H45  single  0.970  0.020  1.090
 2YD  C8   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
 2YD  H1   O1   C1   106.39  3.000
 2YD  C2   C1   C    122.74  3.000
 2YD  C2   C1   O1   124.18  3.000
 2YD  C    C1   O1   113.06  3.000
 2YD  C7   C    O    123.63  3.000
 2YD  C7   C    C1   120.01  3.000
 2YD  O    C    C1   116.26  3.000
 2YD  C22  C2   C3   113.28  3.000
 2YD  C3   C2   C1   117.89  3.000
 2YD  C22  C2   C1   128.79  3.000
 2YD  H4   C3   C6   106.22  3.000
 2YD  H4   C3   C4   107.82  3.000
 2YD  C6   C3   C4    99.85  3.000
 2YD  H4   C3   C2   106.12  3.000
 2YD  C4   C3   C2   119.67  3.000
 2YD  C6   C3   C2   116.29  3.000
 2YD  H5   C22  O4   108.26  3.000
 2YD  H5   C22  C23  105.20  3.000
 2YD  O4   C22  C23  110.90  3.000
 2YD  H5   C22  C2   105.04  3.000
 2YD  C23  C22  C2   120.98  3.000
 2YD  O4   C22  C2   105.80  3.000
 2YD  H6   C23  C24  108.85  3.000
 2YD  H6   C23  C27  109.65  3.000
 2YD  C24  C23  C27  110.17  3.000
 2YD  H6   C23  C22  109.88  3.000
 2YD  C24  C23  C22  107.24  3.000
 2YD  C27  C23  C22  111.00  3.000
 2YD  H9   C27  H8   107.57  3.000
 2YD  H9   C27  H7   107.74  3.000
 2YD  H8   C27  H7   106.40  3.000
 2YD  H9   C27  C23  110.85  3.000
 2YD  H8   C27  C23  111.72  3.000
 2YD  H7   C27  C23  112.30  3.000
 2YD  H10  C24  C25  106.63  3.000
 2YD  H10  C24  O5   109.64  3.000
 2YD  C25  C24  O5   108.36  3.000
 2YD  H10  C24  C23  106.68  3.000
 2YD  O5   C24  C23  112.05  3.000
 2YD  C25  C24  C23  113.30  3.000
 2YD  H11  O5   C24  108.63  3.000
 2YD  H12  C25  C21  107.73  3.000
 2YD  H12  C25  C26  108.49  3.000
 2YD  C21  C25  C26  112.76  3.000
 2YD  H12  C25  C24  107.19  3.000
 2YD  C26  C25  C24  113.50  3.000
 2YD  C21  C25  C24  106.89  3.000
 2YD  H15  C26  H14  107.06  3.000
 2YD  H15  C26  H13  107.83  3.000
 2YD  H14  C26  H13  107.47  3.000
 2YD  H15  C26  C25  111.27  3.000
 2YD  H14  C26  C25  110.77  3.000
 2YD  H13  C26  C25  112.20  3.000
 2YD  C21  O4   C22  111.56  3.000
 2YD  H16  C21  C20  106.38  3.000
 2YD  H16  C21  O4   108.21  3.000
 2YD  C20  C21  O4   108.01  3.000
 2YD  H16  C21  C25  107.59  3.000
 2YD  C20  C21  C25  117.34  3.000
 2YD  O4   C21  C25  108.99  3.000
 2YD  H18  C20  H17  106.44  3.000
 2YD  H18  C20  C19  109.02  3.000
 2YD  H17  C20  C19  110.49  3.000
 2YD  H18  C20  C21  105.99  3.000
 2YD  H17  C20  C21  111.64  3.000
 2YD  C19  C20  C21  112.93  3.000
 2YD  H20  C19  H19  105.74  3.000
 2YD  H20  C19  C17  109.22  3.000
 2YD  H19  C19  C17  109.17  3.000
 2YD  H20  C19  C20  110.36  3.000
 2YD  H19  C19  C20  109.91  3.000
 2YD  C17  C19  C20  112.22  3.000
 2YD  H21  C17  C16  105.73  3.000
 2YD  H21  C17  C18  105.98  3.000
 2YD  C16  C17  C18  114.00  3.000
 2YD  H21  C17  C19  106.42  3.000
 2YD  C16  C17  C19  112.23  3.000
 2YD  C18  C17  C19  111.78  3.000
 2YD  H24  C18  H23  107.57  3.000
 2YD  H24  C18  H22  107.24  3.000
 2YD  H23  C18  H22  107.79  3.000
 2YD  H24  C18  C17  112.52  3.000
 2YD  H23  C18  C17  111.22  3.000
 2YD  H22  C18  C17  110.30  3.000
 2YD  H25  C16  C15  115.85  3.000
 2YD  H25  C16  C17  114.33  3.000
 2YD  C15  C16  C17  129.79  3.000
 2YD  C14  C15  C28  116.16  3.000
 2YD  C28  C15  C16  124.66  3.000
 2YD  C14  C15  C16  119.18  3.000
 2YD  H28  C28  H27  106.64  3.000
 2YD  H28  C28  H26  107.04  3.000
 2YD  H27  C28  H26  107.45  3.000
 2YD  H28  C28  C15  111.28  3.000
 2YD  H27  C28  C15  110.66  3.000
 2YD  H26  C28  C15  113.43  3.000
 2YD  H30  C14  H29  106.03  3.000
 2YD  H30  C14  C12  109.45  3.000
 2YD  H29  C14  C12  108.48  3.000
 2YD  H30  C14  C15  107.81  3.000
 2YD  H29  C14  C15  109.40  3.000
 2YD  C12  C14  C15  115.28  3.000
 2YD  H31  C12  C11  109.18  3.000
 2YD  H31  C12  C13  107.61  3.000
 2YD  C11  C12  C13  110.04  3.000
 2YD  H31  C12  C14  107.08  3.000
 2YD  C13  C12  C14  111.29  3.000
 2YD  C11  C12  C14  111.51  3.000
 2YD  H34  C13  H33  107.34  3.000
 2YD  H34  C13  H32  107.47  3.000
 2YD  H33  C13  H32  107.52  3.000
 2YD  H34  C13  C12  112.52  3.000
 2YD  H33  C13  C12  111.77  3.000
 2YD  H32  C13  C12  109.98  3.000
 2YD  H36  C11  H35  104.91  3.000
 2YD  H36  C11  C9   108.15  3.000
 2YD  H35  C11  C9   106.21  3.000
 2YD  H36  C11  C12  110.04  3.000
 2YD  H35  C11  C12  108.13  3.000
 2YD  C9   C11  C12  118.52  3.000
 2YD  H37  C9   C5   104.16  3.000
 2YD  H37  C9   C10  106.63  3.000
 2YD  C5   C9   C10  113.50  3.000
 2YD  H37  C9   C11  105.26  3.000
 2YD  C5   C9   C11  113.92  3.000
 2YD  C10  C9   C11  112.36  3.000
 2YD  H40  C10  H39  106.72  3.000
 2YD  H40  C10  H38  108.08  3.000
 2YD  H39  C10  H38  106.87  3.000
 2YD  H40  C10  C9   112.44  3.000
 2YD  H39  C10  C9   109.47  3.000
 2YD  H38  C10  C9   112.93  3.000
 2YD  O3   C5   O2   106.92  3.000
 2YD  O2   C5   C4   113.58  3.000
 2YD  O3   C5   C4   102.75  3.000
 2YD  O2   C5   C9   107.25  3.000
 2YD  C4   C5   C9   118.21  3.000
 2YD  O3   C5   C9   107.35  3.000
 2YD  H42  C4   H41  107.16  3.000
 2YD  H42  C4   C5   110.00  3.000
 2YD  H41  C4   C5   112.72  3.000
 2YD  H42  C4   C3   109.54  3.000
 2YD  H41  C4   C3   113.69  3.000
 2YD  C5   C4   C3   103.71  3.000
 2YD  H43  O2   C5   110.44  3.000
 2YD  C6   O3   C5   110.91  3.000
 2YD  C7   C6   O3   123.91  3.000
 2YD  O3   C6   C3   110.54  3.000
 2YD  C7   C6   C3   125.51  3.000
 2YD  C8   C7   C6   122.85  3.000
 2YD  C6   C7   C    115.98  3.000
 2YD  C8   C7   C    120.98  3.000
 2YD  H46  C8   H45  107.29  3.000
 2YD  H46  C8   H44  107.75  3.000
 2YD  H45  C8   H44  107.53  3.000
 2YD  H46  C8   C7   111.36  3.000
 2YD  H45  C8   C7   111.61  3.000
 2YD  H44  C8   C7   111.10  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
 2YD  Var_01  C14  C15  C16  C17  -178.14   0.0  0
 2YD  Var_02  C6   C7   C    C1     -3.92  30.0  1
 2YD  Var_03  C22  C2   C1   C     177.00  30.0  2
 2YD  Var_04  C3   C6   C7   C      -7.40  30.0  2
 2YD  Var_05  C7   C    C1   C2      7.94  30.0  1
 2YD  Var_06  C17  C19  C20  C21  -146.15  30.0  1
 2YD  Var_07  C12  C14  C15  C16   122.24  30.0  1
 2YD  Var_08  C7   C6   O3   C5   -159.00  30.0  1
 2YD  Var_09  H25  C16  C15  C14    -0.15   0.0  0
 2YD  Var_10  H44  C8   C7   C      -3.75  30.0  3
 2YD  Var_11  H26  C28  C15  C16    12.54  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
 2YD  chir_01  C3   C2   C6   C4   positiv
 2YD  chir_02  C22  O4   C23  C2   positiv
 2YD  chir_03  C23  C22  C27  C24  positiv
 2YD  chir_04  C24  O5   C23  C25  positiv
 2YD  chir_05  C25  C21  C24  C26  negativ
 2YD  chir_06  C21  O4   C20  C25  positiv
 2YD  chir_07  C17  C16  C19  C18  positiv
 2YD  chir_08  C12  C11  C13  C14  positiv
 2YD  chir_09  C9   C10  C5   C11  positiv
 2YD  chir_10  C5   O3   C9   C4   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
 2YD  plan-1  C1   0.020
 2YD  plan-1  C    0.020
 2YD  plan-1  O    0.020
 2YD  plan-1  C7   0.020
 2YD  plan-2  C17  0.020
 2YD  plan-2  C16  0.020
 2YD  plan-2  C15  0.020
 2YD  plan-2  C28  0.020
 2YD  plan-2  C14  0.020
 2YD  plan-2  H25  0.020

