# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 06:54:03 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C2CC2)c3ccc(cn3)C(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
 2Y9  2Y9  (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide  ligand  76  34  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2Y9
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
 2Y9  C1   C  CH2   0  -0.265   1.4668  -3.9297  -0.9083
 2Y9  C2   C  CH1   0  -0.449   1.7043  -2.5358  -0.3338
 2Y9  C3   C  CH1   0   0.064   0.4225  -2.0166   0.3323
 2Y9  C4   C  CH1   0  -0.449  -0.7112  -2.0458  -0.7106
 2Y9  C5   C  CH2   0  -0.257  -0.8669  -3.4479  -1.2969
 2Y9  N6   N  NH1   0  -0.609   0.3954  -3.8483  -1.8861
 2Y9  C7   C  C     0   0.590   2.8761  -2.5217   0.6312
 2Y9  C8   C  C     0   0.593  -1.9999  -1.5625  -0.0837
 2Y9  O9   O  O     0  -0.511  -2.5994  -2.2525   0.7402
 2Y9  N10  N  NT    0  -0.552   3.4050  -1.3101   1.0047
 2Y9  O11  O  O     0  -0.463   3.3413  -3.5513   1.0826
 2Y9  N12  N  NH1   0  -0.630  -2.4226  -0.3501  -0.4572
 2Y9  O13  O  OH1   0  -0.672   0.1685  -2.8211   1.4561
 2Y9  C14  C  CH1   0  -0.109   4.4269  -1.3191   2.0183
 2Y9  C15  C  CR6   0   0.406   2.8882  -0.0573   0.6022
 2Y9  C16  C  CH2   0  -0.477   5.8046  -1.7655   1.6520
 2Y9  C17  C  CH2   0  -0.505   5.5329  -0.3189   1.9190
 2Y9  C18  C  CR16  0  -0.296   2.5102   0.8762   1.5616
 2Y9  C19  C  CR16  0  -0.213   1.9689   2.0736   1.1320
 2Y9  C20  C  CR6   0   0.082   1.7968   2.3189  -0.2267
 2Y9  C21  C  CR16  0  -0.109   2.2516   1.3290  -1.0901
 2Y9  N22  N  N     0  -0.406   2.7992   0.1869  -0.6936
 2Y9  C23  C  CH1   0  -0.330   1.1127   3.5617  -0.7377
 2Y9  C24  C  CH3   0  -0.651   1.9375   4.2888  -1.7983
 2Y9  C25  C  CH3   0  -0.665  -0.2841   3.2158  -1.2598
 2Y9  C26  C  CH1   0  -0.128  -3.6482   0.2638   0.0260
 2Y9  C27  C  CH2   0  -0.448  -4.1544   1.2723  -1.0025
 2Y9  C28  C  CH1   0  -0.230  -4.4485   0.6976  -2.3905
 2Y9  C29  C  CH3   0  -0.663  -5.4790  -0.4258  -2.3490
 2Y9  C30  C  CH3   0  -0.651  -4.9128   1.8140  -3.3206
 2Y9  C31  C  CH2   0  -0.121  -3.4833   0.8752   1.4098
 2Y9  O32  O  O2    0  -0.474  -2.5951   1.9568   1.3594
 2Y9  C33  C  CH2   0  -0.134  -2.4128   2.5720   2.6127
 2Y9  C34  C  CH3   0  -0.692  -1.4927   3.7617   2.4635
 2Y9  H1   H  HCH2  0   0.240   2.3686  -4.2737  -1.4172
 2Y9  H2   H  HCH2  0   0.205   1.2588  -4.6463  -0.1039
 2Y9  H3   H  HCH1  0   0.293   1.9324  -1.8712  -1.1676
 2Y9  H4   H  HCH1  0   0.238   0.5533  -0.9686   0.6372
 2Y9  H5   H  HCH1  0   0.266  -0.4114  -1.3710  -1.5195
 2Y9  H6   H  HCH2  0   0.204  -1.2180  -4.1353  -0.5149
 2Y9  H7   H  HCH2  0   0.246  -1.6292  -3.4359  -2.0788
 2Y9  H8   H  HNH1  0   0.359   0.2838  -4.7468  -2.3363
 2Y9  H10  H  HNH1  0   0.392  -1.8508   0.1802  -1.0948
 2Y9  H11  H  HOH1  0   0.449  -0.7717  -2.7730   1.6731
 2Y9  H12  H  HCH1  0   0.274   4.0787  -1.5725   3.0147
 2Y9  H13  H  HCH2  0   0.257   6.3557  -2.3419   2.3835
 2Y9  H14  H  HCH2  0   0.256   5.9775  -2.0590   0.6249
 2Y9  H15  H  HCH2  0   0.262   5.5342   0.3576   1.0738
 2Y9  H16  H  HCH2  0   0.264   5.8883   0.1206   2.8415
 2Y9  H17  H  HCR6  0   0.279   2.6174   0.6629   2.6164
 2Y9  H18  H  HCR6  0   0.261   1.6603   2.8126   1.8615
 2Y9  H19  H  HCR6  0   0.258   2.1784   1.4646  -2.1647
 2Y9  H20  H  HCH1  0   0.242   0.9957   4.2425   0.1112
 2Y9  H21  H  HCH3  0   0.222   2.0633   3.6856  -2.6990
 2Y9  H22  H  HCH3  0   0.236   1.4397   5.2133  -2.0932
 2Y9  H23  H  HCH3  0   0.235   2.9290   4.5455  -1.4245
 2Y9  H24  H  HCH3  0   0.249  -0.8901   2.7392  -0.4885
 2Y9  H25  H  HCH3  0   0.231  -0.8068   4.1160  -1.5880
 2Y9  H26  H  HCH3  0   0.219  -0.2266   2.5376  -2.1149
 2Y9  H27  H  HCH1  0   0.260  -4.3907  -0.5301   0.1377
 2Y9  H28  H  HCH2  0   0.234  -5.0693   1.7229  -0.6037
 2Y9  H29  H  HCH2  0   0.240  -3.4323   2.0894  -1.0991
 2Y9  H30  H  HCH1  0   0.216  -3.5186   0.2891  -2.8022
 2Y9  H31  H  HCH3  0   0.230  -5.7198  -0.7668  -3.3571
 2Y9  H32  H  HCH3  0   0.229  -5.1264  -1.2958  -1.7934
 2Y9  H33  H  HCH3  0   0.216  -6.4084  -0.0880  -1.8840
 2Y9  H34  H  HCH3  0   0.215  -5.8545   2.2477  -2.9742
 2Y9  H35  H  HCH3  0   0.224  -4.1793   2.6203  -3.3794
 2Y9  H36  H  HCH3  0   0.228  -5.0751   1.4401  -4.3328
 2Y9  H37  H  HCH2  0   0.203  -4.4754   1.1939   1.7627
 2Y9  H38  H  HCH2  0   0.214  -3.1287   0.1064   2.1099
 2Y9  H39  H  HCH2  0   0.196  -3.3791   2.8967   3.0238
 2Y9  H40  H  HCH2  0   0.195  -1.9895   1.8572   3.3322
 2Y9  H41  H  HCH3  0   0.225  -0.5141   3.4580   2.0929
 2Y9  H42  H  HCH3  0   0.228  -1.9040   4.5019   1.7765
 2Y9  H43  H  HCH3  0   0.233  -1.3498   4.2429   3.4309

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
 2Y9  C30  C28  single    1.525  0.020  1.525
 2Y9  N6   C5   single    1.449  0.020  1.449
 2Y9  N6   C1   single    1.453  0.020  1.453
 2Y9  C28  C29  single    1.525  0.020  1.525
 2Y9  C28  C27  single    1.531  0.020  1.531
 2Y9  C5   C4   single    1.528  0.020  1.528
 2Y9  C1   C2   single    1.526  0.020  1.526
 2Y9  C27  C26  single    1.527  0.020  1.527
 2Y9  C4   C8   single    1.512  0.020  1.512
 2Y9  C4   C3   single    1.541  0.020  1.541
 2Y9  C2   C3   single    1.535  0.020  1.535
 2Y9  C2   C7   single    1.518  0.020  1.518
 2Y9  O13  C3   single    1.405  0.020  1.405
 2Y9  N12  C8   single    1.337  0.020  1.337
 2Y9  N12  C26  single    1.453  0.020  1.453
 2Y9  C8   O9   double    1.230  0.020  1.230
 2Y9  O11  C7   double    1.217  0.020  1.217
 2Y9  C26  C31  single    1.522  0.020  1.522
 2Y9  C7   N10  single    1.374  0.020  1.374
 2Y9  C31  O32  single    1.400  0.020  1.400
 2Y9  C18  C15  aromatic  1.391  0.020  1.391
 2Y9  C18  C19  aromatic  1.382  0.020  1.382
 2Y9  N10  C14  single    1.439  0.020  1.439
 2Y9  N10  C15  single    1.414  0.020  1.414
 2Y9  C14  C16  single    1.494  0.020  1.494
 2Y9  C14  C17  single    1.495  0.020  1.495
 2Y9  O32  C33  single    1.408  0.020  1.408
 2Y9  C15  N22  aromatic  1.322  0.020  1.322
 2Y9  C19  C20  aromatic  1.391  0.020  1.391
 2Y9  C16  C17  single    1.496  0.020  1.496
 2Y9  C33  C34  single    1.511  0.020  1.511
 2Y9  N22  C21  aromatic  1.327  0.020  1.327
 2Y9  C20  C21  aromatic  1.390  0.020  1.390
 2Y9  C20  C23  single    1.508  0.020  1.508
 2Y9  C25  C23  single    1.531  0.020  1.531
 2Y9  C23  C24  single    1.528  0.020  1.528
 2Y9  C1   H1   single    0.970  0.020  1.090
 2Y9  C1   H2   single    0.970  0.020  1.090
 2Y9  C2   H3   single    0.970  0.020  1.090
 2Y9  C3   H4   single    0.970  0.020  1.090
 2Y9  C4   H5   single    0.970  0.020  1.090
 2Y9  C5   H6   single    0.970  0.020  1.090
 2Y9  C5   H7   single    0.970  0.020  1.090
 2Y9  N6   H8   single    0.890  0.020  1.040
 2Y9  N12  H10  single    0.860  0.020  1.020
 2Y9  O13  H11  single    0.850  0.020  0.980
 2Y9  C14  H12  single    0.970  0.020  1.090
 2Y9  C16  H13  single    0.970  0.020  1.090
 2Y9  C16  H14  single    0.970  0.020  1.090
 2Y9  C17  H15  single    0.970  0.020  1.090
 2Y9  C17  H16  single    0.970  0.020  1.090
 2Y9  C18  H17  single    0.930  0.020  1.080
 2Y9  C19  H18  single    0.930  0.020  1.080
 2Y9  C21  H19  single    0.930  0.020  1.080
 2Y9  C23  H20  single    0.970  0.020  1.090
 2Y9  C24  H21  single    0.970  0.020  1.090
 2Y9  C24  H22  single    0.970  0.020  1.090
 2Y9  C24  H23  single    0.970  0.020  1.090
 2Y9  C25  H24  single    0.970  0.020  1.090
 2Y9  C25  H25  single    0.970  0.020  1.090
 2Y9  C25  H26  single    0.970  0.020  1.090
 2Y9  C26  H27  single    0.970  0.020  1.090
 2Y9  C27  H28  single    0.970  0.020  1.090
 2Y9  C27  H29  single    0.970  0.020  1.090
 2Y9  C28  H30  single    0.970  0.020  1.090
 2Y9  C29  H31  single    0.970  0.020  1.090
 2Y9  C29  H32  single    0.970  0.020  1.090
 2Y9  C29  H33  single    0.970  0.020  1.090
 2Y9  C30  H34  single    0.970  0.020  1.090
 2Y9  C30  H35  single    0.970  0.020  1.090
 2Y9  C30  H36  single    0.970  0.020  1.090
 2Y9  C31  H37  single    0.970  0.020  1.090
 2Y9  C31  H38  single    0.970  0.020  1.090
 2Y9  C33  H39  single    0.970  0.020  1.090
 2Y9  C33  H40  single    0.970  0.020  1.090
 2Y9  C34  H41  single    0.970  0.020  1.090
 2Y9  C34  H42  single    0.970  0.020  1.090
 2Y9  C34  H43  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
 2Y9  H2   C1   H1   107.02  3.000
 2Y9  H2   C1   N6   112.97  3.000
 2Y9  H1   C1   N6   108.25  3.000
 2Y9  H2   C1   C2   110.49  3.000
 2Y9  H1   C1   C2   109.56  3.000
 2Y9  N6   C1   C2   108.48  3.000
 2Y9  H3   C2   C7   108.60  3.000
 2Y9  H3   C2   C3   107.48  3.000
 2Y9  C7   C2   C3   111.45  3.000
 2Y9  H3   C2   C1   107.54  3.000
 2Y9  C7   C2   C1   111.58  3.000
 2Y9  C3   C2   C1   110.02  3.000
 2Y9  H4   C3   O13  110.21  3.000
 2Y9  H4   C3   C4   107.06  3.000
 2Y9  O13  C3   C4   113.42  3.000
 2Y9  H4   C3   C2   110.09  3.000
 2Y9  O13  C3   C2   107.71  3.000
 2Y9  C4   C3   C2   108.32  3.000
 2Y9  H5   C4   C8   110.03  3.000
 2Y9  H5   C4   C5   108.05  3.000
 2Y9  C8   C4   C5   111.44  3.000
 2Y9  H5   C4   C3   106.67  3.000
 2Y9  C8   C4   C3   109.90  3.000
 2Y9  C5   C4   C3   110.62  3.000
 2Y9  H7   C5   H6   107.06  3.000
 2Y9  H7   C5   N6   108.66  3.000
 2Y9  H6   C5   N6   113.26  3.000
 2Y9  H7   C5   C4   109.62  3.000
 2Y9  H6   C5   C4   109.48  3.000
 2Y9  N6   C5   C4   108.71  3.000
 2Y9  H8   N6   C5   109.29  3.000
 2Y9  H8   N6   C1   109.34  3.000
 2Y9  C5   N6   C1   112.59  3.000
 2Y9  O11  C7   N10  119.89  3.000
 2Y9  N10  C7   C2   118.57  3.000
 2Y9  O11  C7   C2   121.54  3.000
 2Y9  N12  C8   O9   122.78  3.000
 2Y9  O9   C8   C4   120.89  3.000
 2Y9  N12  C8   C4   116.31  3.000
 2Y9  C15  N10  C14  117.75  3.000
 2Y9  C15  N10  C7   124.29  3.000
 2Y9  C14  N10  C7   117.34  3.000
 2Y9  H10  N12  C26  117.82  3.000
 2Y9  H10  N12  C8   118.34  3.000
 2Y9  C26  N12  C8   123.82  3.000
 2Y9  H11  O13  C3   109.09  3.000
 2Y9  H12  C14  C17  117.04  3.000
 2Y9  H12  C14  C16  116.82  3.000
 2Y9  C17  C14  C16   60.07  3.000
 2Y9  H12  C14  N10  114.85  3.000
 2Y9  C17  C14  N10  118.32  3.000
 2Y9  C16  C14  N10  118.95  3.000
 2Y9  N22  C15  C18  122.28  3.000
 2Y9  N22  C15  N10  117.87  3.000
 2Y9  C18  C15  N10  119.85  3.000
 2Y9  H14  C16  H13  114.57  3.000
 2Y9  H14  C16  C17  117.43  3.000
 2Y9  H13  C16  C17  119.14  3.000
 2Y9  H14  C16  C14  117.46  3.000
 2Y9  H13  C16  C14  117.59  3.000
 2Y9  C17  C16  C14   59.99  3.000
 2Y9  H16  C17  H15  114.29  3.000
 2Y9  H16  C17  C16  119.04  3.000
 2Y9  H15  C17  C16  117.70  3.000
 2Y9  H16  C17  C14  117.28  3.000
 2Y9  H15  C17  C14  118.10  3.000
 2Y9  C16  C17  C14   59.94  3.000
 2Y9  H17  C18  C19  120.85  3.000
 2Y9  H17  C18  C15  120.89  3.000
 2Y9  C19  C18  C15  118.25  3.000
 2Y9  H18  C19  C20  120.14  3.000
 2Y9  H18  C19  C18  119.55  3.000
 2Y9  C20  C19  C18  120.30  3.000
 2Y9  C23  C20  C21  121.66  3.000
 2Y9  C23  C20  C19  122.16  3.000
 2Y9  C21  C20  C19  116.14  3.000
 2Y9  H19  C21  N22  115.53  3.000
 2Y9  H19  C21  C20  120.25  3.000
 2Y9  N22  C21  C20  124.21  3.000
 2Y9  C21  N22  C15  118.66  3.000
 2Y9  H20  C23  C25  107.91  3.000
 2Y9  H20  C23  C24  107.46  3.000
 2Y9  C25  C23  C24  111.31  3.000
 2Y9  H20  C23  C20  107.36  3.000
 2Y9  C24  C23  C20  112.50  3.000
 2Y9  C25  C23  C20  110.08  3.000
 2Y9  H23  C24  H22  107.95  3.000
 2Y9  H23  C24  H21  107.96  3.000
 2Y9  H22  C24  H21  107.34  3.000
 2Y9  H23  C24  C23  111.41  3.000
 2Y9  H22  C24  C23  110.17  3.000
 2Y9  H21  C24  C23  111.84  3.000
 2Y9  H26  C25  H25  107.56  3.000
 2Y9  H26  C25  H24  108.14  3.000
 2Y9  H25  C25  H24  107.88  3.000
 2Y9  H26  C25  C23  111.04  3.000
 2Y9  H25  C25  C23  110.69  3.000
 2Y9  H24  C25  C23  111.38  3.000
 2Y9  H27  C26  C31  105.82  3.000
 2Y9  H27  C26  C27  108.87  3.000
 2Y9  C31  C26  C27  112.53  3.000
 2Y9  H27  C26  N12  107.46  3.000
 2Y9  C31  C26  N12  112.37  3.000
 2Y9  C27  C26  N12  109.55  3.000
 2Y9  H29  C27  H28  106.03  3.000
 2Y9  H29  C27  C28  109.08  3.000
 2Y9  H28  C27  C28  108.92  3.000
 2Y9  H29  C27  C26  109.50  3.000
 2Y9  H28  C27  C26  107.66  3.000
 2Y9  C28  C27  C26  115.25  3.000
 2Y9  H30  C28  C30  107.58  3.000
 2Y9  H30  C28  C29  108.00  3.000
 2Y9  C30  C28  C29  110.49  3.000
 2Y9  H30  C28  C27  108.52  3.000
 2Y9  C29  C28  C27  112.44  3.000
 2Y9  C30  C28  C27  109.67  3.000
 2Y9  H33  C29  H32  107.74  3.000
 2Y9  H33  C29  H31  107.58  3.000
 2Y9  H32  C29  H31  107.02  3.000
 2Y9  H33  C29  C28  111.02  3.000
 2Y9  H32  C29  C28  112.52  3.000
 2Y9  H31  C29  C28  110.74  3.000
 2Y9  H36  C30  H35  107.64  3.000
 2Y9  H36  C30  H34  107.56  3.000
 2Y9  H35  C30  H34  107.63  3.000
 2Y9  H36  C30  C28  111.11  3.000
 2Y9  H35  C30  C28  111.65  3.000
 2Y9  H34  C30  C28  111.06  3.000
 2Y9  H38  C31  H37  106.82  3.000
 2Y9  H38  C31  O32  111.02  3.000
 2Y9  H37  C31  O32  111.09  3.000
 2Y9  H38  C31  C26  109.47  3.000
 2Y9  H37  C31  C26  108.08  3.000
 2Y9  O32  C31  C26  110.26  3.000
 2Y9  C33  O32  C31  112.80  3.000
 2Y9  H40  C33  H39  106.61  3.000
 2Y9  H40  C33  C34  110.00  3.000
 2Y9  H39  C33  C34  109.85  3.000
 2Y9  H40  C33  O32  110.40  3.000
 2Y9  H39  C33  O32  110.38  3.000
 2Y9  C34  C33  O32  109.57  3.000
 2Y9  H43  C34  H42  108.00  3.000
 2Y9  H43  C34  H41  107.89  3.000
 2Y9  H42  C34  H41  108.28  3.000
 2Y9  H43  C34  C33  109.86  3.000
 2Y9  H42  C34  C33  111.53  3.000
 2Y9  H41  C34  C33  111.16  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
 2Y9  CONST_01  C20  C19  C18  C15     0.00   0.0  0
 2Y9  CONST_02  C20  C21  N22  C15     0.00   0.0  0
 2Y9  CONST_03  C21  N22  C15  C18     0.00   0.0  0
 2Y9  CONST_04  C21  C20  C19  C18     0.00   0.0  0
 2Y9  CONST_05  N22  C15  C18  C19     0.00   0.0  0
 2Y9  CONST_06  N22  C21  C20  C19     0.00   0.0  0
 2Y9  CONST_07  C19  C18  C15  N10   180.00   0.0  0
 2Y9  CONST_08  C21  N22  C15  N10   180.00   0.0  0
 2Y9  CONST_09  C23  C20  C19  C18   180.00   0.0  0
 2Y9  CONST_10  C23  C20  C21  N22   180.00   0.0  0
 2Y9  CONST_13  H18  C19  C18  C15   180.00   0.0  0
 2Y9  CONST_14  H19  C21  N22  C15   180.00   0.0  0
 2Y9  CONST_15  H17  C18  C19  C20   180.00   0.0  0
 2Y9  CONST_16  C14  N10  C7   C2    180.00   0.0  0
 2Y9  CONST_17  C15  N10  C7   C2      0.00   0.0  0
 2Y9  CONST_20  C26  N12  C8   C4    180.00   0.0  0
 2Y9  CONST_21  C14  N10  C7   O11     0.00   0.0  0
 2Y9  CONST_22  C15  N10  C7   O11   180.00   0.0  0
 2Y9  CONST_23  H10  N12  C8   C4      0.00   0.0  0
 2Y9  CONST_24  C26  N12  C8   O9      0.00   0.0  0
 2Y9  Var_01    C4   C5   N6   C1     62.39  30.0  1
 2Y9  Var_02    C5   N6   C1   C2    -63.45  30.0  1
 2Y9  Var_03    C17  C16  C14  N10   107.89  30.0  1
 2Y9  Var_04    C16  C14  N10  C15  -113.34  30.0  3
 2Y9  Var_05    H15  C17  C16  C14  -108.10  30.0  1
 2Y9  Var_06    C25  C23  C20  C19  -106.31  30.0  2
 2Y9  Var_07    H24  C25  C23  C20    57.26  30.0  3
 2Y9  Var_08    H21  C24  C23  C20    64.40  30.0  3
 2Y9  Var_09    C30  C28  C27  C26  -178.70  30.0  1
 2Y9  Var_10    C34  C33  O32  C31  -177.53  30.0  3
 2Y9  Var_11    H34  C30  C28  C27   -63.53  30.0  3
 2Y9  Var_12    H31  C29  C28  C27   176.01  30.0  3
 2Y9  Var_13    H41  C34  C33  O32   -60.77  30.0  3
 2Y9  Var_14    H37  C31  O32  C33    59.63  30.0  2

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
 2Y9  chir_01  C2   C1   C3   C7   negativ
 2Y9  chir_02  C3   O13  C2   C4   negativ
 2Y9  chir_03  C4   C3   C8   C5   positiv
 2Y9  chir_05  C26  C27  N12  C31  negativ
 2Y9  chir_06  C14  N10  C16  C17  both

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
 2Y9  plan-1  C2   0.020
 2Y9  plan-1  C7   0.020
 2Y9  plan-1  N10  0.020
 2Y9  plan-1  O11  0.020
 2Y9  plan-1  C14  0.020
 2Y9  plan-1  C15  0.020
 2Y9  plan-2  N10  0.020
 2Y9  plan-2  C15  0.020
 2Y9  plan-2  C18  0.020
 2Y9  plan-2  C19  0.020
 2Y9  plan-2  C20  0.020
 2Y9  plan-2  C21  0.020
 2Y9  plan-2  N22  0.020
 2Y9  plan-2  C23  0.020
 2Y9  plan-2  H17  0.020
 2Y9  plan-2  H18  0.020
 2Y9  plan-2  H19  0.020
 2Y9  plan-3  C4   0.020
 2Y9  plan-3  C8   0.020
 2Y9  plan-3  O9   0.020
 2Y9  plan-3  N12  0.020
 2Y9  plan-3  C26  0.020
 2Y9  plan-3  H10  0.020

