# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 12:37:05 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)Oc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc3ccccc3)C(=O)CO)cc1
#
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
 I0Y  I0Y  Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-(4-tert-butoxyphenyl)-4-hydroxy-3-oxobutan-2-yl]-L-phenylalaninamide  peptide  75  39  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I0Y
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
 I0Y  C1    C  C     0   0.771  -2.4320   0.5702   0.2502
 I0Y  O1    O  O     0  -0.504  -2.0741   1.1801   1.2338
 I0Y  O2    O  O2    0  -0.479  -3.5162   0.8765  -0.4692
 I0Y  C2    C  CH2   0  -0.239  -4.3401   1.9380   0.0238
 I0Y  C3    C  CR6   0   0.077  -5.5203   2.0312  -0.8947
 I0Y  C8    C  CR16  0  -0.282  -6.5994   1.1645  -0.7395
 I0Y  C7    C  CR16  0  -0.243  -7.6837   1.2264  -1.6025
 I0Y  C6    C  CR16  0  -0.262  -7.6984   2.1579  -2.6338
 I0Y  C5    C  CR16  0  -0.241  -6.6264   3.0248  -2.7964
 I0Y  C4    C  CR16  0  -0.295  -5.5421   2.9589  -1.9307
 I0Y  N1    N  NH1   0  -0.656  -1.7896  -0.4845  -0.2976
 I0Y  C9    C  CH1   0  -0.219  -0.7679  -1.2065   0.4099
 I0Y  C10   C  C     0   0.581   0.2738  -1.6968  -0.5838
 I0Y  O3    O  O     0  -0.485  -0.0331  -2.0718  -1.7056
 I0Y  C11   C  CH2   0  -0.518  -1.3455  -2.4300   1.1572
 I0Y  C12   C  CR6   0   0.131  -2.4364  -2.0197   2.1024
 I0Y  C13   C  CR16  0  -0.291  -2.1364  -1.5895   3.3922
 I0Y  C14   C  CR16  0  -0.308  -3.7638  -1.9951   1.6825
 I0Y  C15   C  CR16  0  -0.242  -3.1368  -1.1398   4.2414
 I0Y  C16   C  CR16  0  -0.238  -4.7678  -1.5391   2.5265
 I0Y  C17   C  CR16  0  -0.267  -4.4567  -1.1076   3.8087
 I0Y  N2    N  NH1   0  -0.641   1.5303  -1.7497  -0.1250
 I0Y  O5    O  O2    0  -0.497   5.2659   3.1442   0.9546
 I0Y  O6    O  OH1   0  -0.657   2.5908  -5.6289  -2.7002
 I0Y  C18   C  CH2   0  -0.567   3.9201  -2.2430  -0.1724
 I0Y  C19   C  CH1   0  -0.166   2.5799  -2.3302  -0.9191
 I0Y  C20   C  C     0   0.368   2.2752  -3.7925  -1.2281
 I0Y  C21   C  CH2   0  -0.251   2.7214  -4.2466  -2.5883
 I0Y  C23   C  CR6   0   0.119   4.3193  -0.8201   0.1021
 I0Y  C24   C  CR6   0   0.392   4.9940   1.8812   0.5831
 I0Y  C25   C  CH3   0  -0.674   4.8513   4.5452  -1.0191
 I0Y  C26   C  CT    0   0.169   5.8066   4.1838   0.1153
 I0Y  C28   C  CR16  0  -0.311   4.1863  -0.2599   1.3702
 I0Y  C27   C  CR16  0  -0.287   4.8046  -0.0033  -0.9111
 I0Y  C30   C  CR16  0  -0.340   4.5147   1.0624   1.6101
 I0Y  C29   C  CR16  0  -0.361   5.1402   1.3258  -0.6890
 I0Y  C32   C  CH3   0  -0.653   5.9125   5.3689   1.0708
 I0Y  C33   C  CH3   0  -0.673   7.2019   3.8242  -0.3884
 I0Y  H2    H  HCH2  0   0.244  -4.6606   1.7150   1.0440
 I0Y  H2A   H  HCH2  0   0.249  -3.7829   2.8769   0.0396
 I0Y  H8    H  HCR6  0   0.248  -6.5947   0.4402   0.0669
 I0Y  H7    H  HCR6  0   0.259  -8.5190   0.5513  -1.4684
 I0Y  H6    H  HCR6  0   0.259  -8.5458   2.2103  -3.3050
 I0Y  H5    H  HCR6  0   0.259  -6.6335   3.7530  -3.5968
 I0Y  H4    H  HCR6  0   0.255  -4.7087   3.6391  -2.0615
 I0Y  HN1   H  HNH1  0   0.397  -2.2232  -0.9546  -1.0784
 I0Y  H9    H  HCH1  0   0.292  -0.3084  -0.5296   1.1312
 I0Y  H11   H  HCH2  0   0.264  -1.7348  -3.1367   0.4202
 I0Y  H11A  H  HCH2  0   0.267  -0.5363  -2.9330   1.6905
 I0Y  H13   H  HCR6  0   0.245  -1.1078  -1.6025   3.7352
 I0Y  H14   H  HCR6  0   0.250  -4.0180  -2.3378   0.6864
 I0Y  H15   H  HCR6  0   0.253  -2.8856  -0.8119   5.2421
 I0Y  H16   H  HCR6  0   0.250  -5.7949  -1.5278   2.1840
 I0Y  H17   H  HCR6  0   0.252  -5.2384  -0.7555   4.4697
 I0Y  HN2   H  HNH1  0   0.409   1.7398  -1.4221   0.8048
 I0Y  HO6   H  HOH1  0   0.464   2.8747  -5.8845  -3.5825
 I0Y  H18   H  HCH2  0   0.277   3.8468  -2.8055   0.7620
 I0Y  H18A  H  HCH2  0   0.280   4.6836  -2.7393  -0.7755
 I0Y  H19   H  HCH1  0   0.285   2.6751  -1.7817  -1.8628
 I0Y  H21   H  HCH2  0   0.234   3.7514  -3.8934  -2.7476
 I0Y  H21A  H  HCH2  0   0.247   2.1051  -3.6911  -3.3120
 I0Y  H25   H  HCH3  0   0.241   3.8493   4.7389  -0.6335
 I0Y  H25A  H  HCH3  0   0.240   5.2003   5.4580  -1.5032
 I0Y  H25B  H  HCH3  0   0.240   4.7755   3.7834  -1.7932
 I0Y  H28   H  HCR6  0   0.255   3.8274  -0.8669   2.1942
 I0Y  H27   H  HCR6  0   0.253   4.9340  -0.4043  -1.9102
 I0Y  H30   H  HCR6  0   0.259   4.4037   1.4749   2.6055
 I0Y  H29   H  HCR6  0   0.267   5.5150   1.8962  -1.5242
 I0Y  H32   H  HCH3  0   0.237   6.5652   5.1374   1.9137
 I0Y  H32A  H  HCH3  0   0.229   6.3290   6.2314   0.5517
 I0Y  H32B  H  HCH3  0   0.237   4.9331   5.6521   1.4594
 I0Y  H33   H  HCH3  0   0.240   7.2092   3.0185  -1.1196
 I0Y  H33A  H  HCH3  0   0.240   7.6481   4.6958  -0.8675
 I0Y  H33B  H  HCH3  0   0.240   7.8486   3.5352   0.4416
 I0Y  O4    O  O     0  -0.379   1.7443  -4.5164  -0.4262

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
 I0Y  C1   O2    single    1.337  0.020  1.337
 I0Y  C1   O1    double    1.211  0.020  1.211
 I0Y  N1   C1    single    1.351  0.020  1.351
 I0Y  N1   C9    single    1.437  0.020  1.437
 I0Y  N1   HN1   single    0.860  0.020  1.020
 I0Y  C2   H2    single    0.970  0.020  1.090
 I0Y  C2   H2A   single    0.970  0.020  1.090
 I0Y  N2   HN2   single    0.860  0.020  1.020
 I0Y  O2   C2    single    1.431  0.020  1.431
 I0Y  C3   C2    single    1.498  0.020  1.498
 I0Y  C3   C8    aromatic  1.393  0.020  1.393
 I0Y  O3   C10   double    1.222  0.020  1.222
 I0Y  C4   C3    aromatic  1.391  0.020  1.391
 I0Y  C4   H4    single    0.930  0.020  1.080
 I0Y  C5   C4    aromatic  1.389  0.020  1.389
 I0Y  C5   C6    aromatic  1.388  0.020  1.388
 I0Y  C5   H5    single    0.930  0.020  1.080
 I0Y  O5   C24   single    1.344  0.020  1.344
 I0Y  C6   C7    aromatic  1.390  0.020  1.390
 I0Y  C6   H6    single    0.930  0.020  1.080
 I0Y  O6   C21   single    1.393  0.020  1.393
 I0Y  O6   HO6   single    0.850  0.020  0.980
 I0Y  C7   C8    aromatic  1.387  0.020  1.387
 I0Y  C7   H7    single    0.930  0.020  1.080
 I0Y  C8   H8    single    0.930  0.020  1.080
 I0Y  C9   C11   single    1.546  0.020  1.546
 I0Y  C9   H9    single    0.970  0.020  1.090
 I0Y  C10  N2    single    1.339  0.020  1.339
 I0Y  C10  C9    single    1.521  0.020  1.521
 I0Y  C11  C12   single    1.501  0.020  1.501
 I0Y  C11  H11   single    0.970  0.020  1.090
 I0Y  C11  H11A  single    0.970  0.020  1.090
 I0Y  C12  C14   aromatic  1.392  0.020  1.392
 I0Y  C13  C12   aromatic  1.392  0.020  1.392
 I0Y  C13  H13   single    0.930  0.020  1.080
 I0Y  C14  H14   single    0.930  0.020  1.080
 I0Y  C15  C13   aromatic  1.387  0.020  1.387
 I0Y  C15  C17   aromatic  1.389  0.020  1.389
 I0Y  C15  H15   single    0.930  0.020  1.080
 I0Y  C16  C14   aromatic  1.389  0.020  1.389
 I0Y  C16  H16   single    0.930  0.020  1.080
 I0Y  C17  C16   aromatic  1.388  0.020  1.388
 I0Y  C17  H17   single    0.930  0.020  1.080
 I0Y  C18  C23   single    1.503  0.020  1.503
 I0Y  C18  H18   single    0.970  0.020  1.090
 I0Y  C18  H18A  single    0.970  0.020  1.090
 I0Y  C19  N2    single    1.438  0.020  1.438
 I0Y  C19  C18   single    1.537  0.020  1.537
 I0Y  C19  H19   single    0.970  0.020  1.090
 I0Y  C20  O4    double    1.204  0.020  1.204
 I0Y  C20  C19   single    1.525  0.020  1.525
 I0Y  C21  C20   single    1.502  0.020  1.502
 I0Y  C21  H21   single    0.970  0.020  1.090
 I0Y  C21  H21A  single    0.970  0.020  1.090
 I0Y  C23  C28   aromatic  1.393  0.020  1.393
 I0Y  C24  C30   aromatic  1.398  0.020  1.398
 I0Y  C25  H25   single    0.970  0.020  1.090
 I0Y  C25  H25A  single    0.970  0.020  1.090
 I0Y  C25  H25B  single    0.970  0.020  1.090
 I0Y  C26  O5    single    1.441  0.020  1.441
 I0Y  C26  C25   single    1.526  0.020  1.526
 I0Y  C27  C23   aromatic  1.389  0.020  1.389
 I0Y  C27  H27   single    0.930  0.020  1.080
 I0Y  C28  H28   single    0.930  0.020  1.080
 I0Y  C29  C24   aromatic  1.396  0.020  1.396
 I0Y  C29  C27   aromatic  1.389  0.020  1.389
 I0Y  C29  H29   single    0.930  0.020  1.080
 I0Y  C30  C28   aromatic  1.383  0.020  1.383
 I0Y  C30  H30   single    0.930  0.020  1.080
 I0Y  C32  C26   single    1.526  0.020  1.526
 I0Y  C32  H32   single    0.970  0.020  1.090
 I0Y  C32  H32A  single    0.970  0.020  1.090
 I0Y  C32  H32B  single    0.970  0.020  1.090
 I0Y  C33  C26   single    1.526  0.020  1.526
 I0Y  C33  H33   single    0.970  0.020  1.090
 I0Y  C33  H33A  single    0.970  0.020  1.090
 I0Y  C33  H33B  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
 I0Y  N1    C1   O2    110.27  3.000
 I0Y  N1    C1   O1    125.58  3.000
 I0Y  O2    C1   O1    124.14  3.000
 I0Y  C2    O2   C1    116.84  3.000
 I0Y  H2A   C2   H2    108.16  3.000
 I0Y  H2A   C2   C3    110.94  3.000
 I0Y  H2    C2   C3    110.74  3.000
 I0Y  C3    C2   O2    106.76  3.000
 I0Y  H2A   C2   O2    110.42  3.000
 I0Y  H2    C2   O2    109.82  3.000
 I0Y  C4    C3   C8    119.08  3.000
 I0Y  C4    C3   C2    120.69  3.000
 I0Y  C8    C3   C2    120.21  3.000
 I0Y  H8    C8   C7    119.74  3.000
 I0Y  H8    C8   C3    119.70  3.000
 I0Y  C7    C8   C3    120.56  3.000
 I0Y  H7    C7   C6    120.12  3.000
 I0Y  H7    C7   C8    119.89  3.000
 I0Y  C6    C7   C8    119.99  3.000
 I0Y  H6    C6   C5    120.12  3.000
 I0Y  H6    C6   C7    120.06  3.000
 I0Y  C5    C6   C7    119.82  3.000
 I0Y  H5    C5   C4    119.87  3.000
 I0Y  H5    C5   C6    120.12  3.000
 I0Y  C4    C5   C6    120.01  3.000
 I0Y  H4    C4   C5    119.69  3.000
 I0Y  C5    C4   C3    120.54  3.000
 I0Y  H4    C4   C3    119.77  3.000
 I0Y  HN1   N1   C9    116.89  3.000
 I0Y  HN1   N1   C1    118.23  3.000
 I0Y  C9    N1   C1    122.05  3.000
 I0Y  H9    C9   C11   109.20  3.000
 I0Y  H9    C9   C10   110.10  3.000
 I0Y  C11   C9   C10   108.46  3.000
 I0Y  C10   C9   N1    109.10  3.000
 I0Y  H9    C9   N1    108.26  3.000
 I0Y  C11   C9   N1    111.71  3.000
 I0Y  N2    C10  O3    122.56  3.000
 I0Y  N2    C10  C9    115.58  3.000
 I0Y  O3    C10  C9    121.78  3.000
 I0Y  H11A  C11  H11   107.19  3.000
 I0Y  H11A  C11  C12   110.92  3.000
 I0Y  H11   C11  C12   110.04  3.000
 I0Y  H11A  C11  C9    108.90  3.000
 I0Y  H11   C11  C9    108.60  3.000
 I0Y  C12   C11  C9    111.09  3.000
 I0Y  C14   C12  C13   118.64  3.000
 I0Y  C13   C12  C11   120.75  3.000
 I0Y  C14   C12  C11   120.53  3.000
 I0Y  H13   C13  C15   119.62  3.000
 I0Y  C15   C13  C12   120.79  3.000
 I0Y  H13   C13  C12   119.58  3.000
 I0Y  H14   C14  C16   119.54  3.000
 I0Y  C16   C14  C12   120.78  3.000
 I0Y  H14   C14  C12   119.68  3.000
 I0Y  H15   C15  C17   120.09  3.000
 I0Y  H15   C15  C13   119.79  3.000
 I0Y  C17   C15  C13   120.13  3.000
 I0Y  H16   C16  C17   120.10  3.000
 I0Y  C17   C16  C14   120.09  3.000
 I0Y  H16   C16  C14   119.80  3.000
 I0Y  H17   C17  C16   120.21  3.000
 I0Y  H17   C17  C15   120.22  3.000
 I0Y  C16   C17  C15   119.57  3.000
 I0Y  HN2   N2   C19   119.26  3.000
 I0Y  C19   N2   C10   120.77  3.000
 I0Y  HN2   N2   C10   119.90  3.000
 I0Y  C26   O5   C24   126.34  3.000
 I0Y  HO6   O6   C21   108.05  3.000
 I0Y  H18A  C18  H18   106.56  3.000
 I0Y  H18A  C18  C23   110.20  3.000
 I0Y  H18   C18  C23   110.42  3.000
 I0Y  H18A  C18  C19   108.40  3.000
 I0Y  H18   C18  C19   109.13  3.000
 I0Y  C23   C18  C19   111.97  3.000
 I0Y  H19   C19  C20   108.83  3.000
 I0Y  C20   C19  C18   109.09  3.000
 I0Y  H19   C19  C18   108.32  3.000
 I0Y  C20   C19  N2    110.67  3.000
 I0Y  H19   C19  N2    109.69  3.000
 I0Y  C18   C19  N2    110.20  3.000
 I0Y  C21   C20  C19   114.46  3.000
 I0Y  C21   C20  O4    123.54  3.000
 I0Y  C19   C20  O4    121.98  3.000
 I0Y  H21A  C21  H21   105.48  3.000
 I0Y  H21A  C21  C20   106.05  3.000
 I0Y  H21   C21  C20   108.19  3.000
 I0Y  H21A  C21  O6    113.29  3.000
 I0Y  H21   C21  O6    113.25  3.000
 I0Y  C20   C21  O6    110.18  3.000
 I0Y  C27   C23  C28   117.45  3.000
 I0Y  C27   C23  C18   121.08  3.000
 I0Y  C28   C23  C18   121.45  3.000
 I0Y  C29   C24  C30   118.19  3.000
 I0Y  C29   C24  O5    127.20  3.000
 I0Y  C30   C24  O5    114.62  3.000
 I0Y  H25B  C25  H25A  107.00  3.000
 I0Y  H25B  C25  H25   108.16  3.000
 I0Y  H25A  C25  H25   107.59  3.000
 I0Y  H25B  C25  C26   113.97  3.000
 I0Y  H25A  C25  C26   109.13  3.000
 I0Y  H25   C25  C26   110.74  3.000
 I0Y  C33   C26  C32   109.04  3.000
 I0Y  C33   C26  C25   112.50  3.000
 I0Y  C32   C26  C25   108.96  3.000
 I0Y  C33   C26  O5    111.42  3.000
 I0Y  C32   C26  O5    102.80  3.000
 I0Y  C25   C26  O5    111.63  3.000
 I0Y  H28   C28  C30   118.80  3.000
 I0Y  C30   C28  C23   121.31  3.000
 I0Y  H28   C28  C23   119.88  3.000
 I0Y  H27   C27  C29   118.19  3.000
 I0Y  C29   C27  C23   122.05  3.000
 I0Y  H27   C27  C23   119.76  3.000
 I0Y  H30   C30  C28   119.94  3.000
 I0Y  H30   C30  C24   119.15  3.000
 I0Y  C28   C30  C24   120.91  3.000
 I0Y  H29   C29  C27   117.80  3.000
 I0Y  H29   C29  C24   122.12  3.000
 I0Y  C27   C29  C24   120.08  3.000
 I0Y  H32B  C32  H32A  107.90  3.000
 I0Y  H32B  C32  H32   108.49  3.000
 I0Y  H32A  C32  H32   107.90  3.000
 I0Y  H32B  C32  C26   111.24  3.000
 I0Y  H32A  C32  C26   110.06  3.000
 I0Y  H32   C32  C26   111.13  3.000
 I0Y  H33B  C33  H33A  107.67  3.000
 I0Y  H33B  C33  H33   108.12  3.000
 I0Y  H33A  C33  H33   107.10  3.000
 I0Y  H33B  C33  C26   110.68  3.000
 I0Y  H33A  C33  C26   109.32  3.000
 I0Y  H33   C33  C26   113.73  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
 I0Y  CONST_01  C6   C7   C8   C3      0.00   0.0  0
 I0Y  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 I0Y  CONST_03  C5   C4   C3   C8      0.00   0.0  0
 I0Y  CONST_04  C5   C6   C7   C8      0.00   0.0  0
 I0Y  CONST_05  C4   C5   C6   C7      0.00   0.0  0
 I0Y  CONST_06  C4   C3   C8   C7      0.00   0.0  0
 I0Y  CONST_07  C17  C16  C14  C12     0.00   0.0  0
 I0Y  CONST_08  C17  C15  C13  C12     0.00   0.0  0
 I0Y  CONST_09  C16  C14  C12  C13     0.00   0.0  0
 I0Y  CONST_10  C16  C17  C15  C13     0.00   0.0  0
 I0Y  CONST_11  C15  C13  C12  C14     0.00   0.0  0
 I0Y  CONST_12  C15  C17  C16  C14     0.00   0.0  0
 I0Y  CONST_13  C24  C30  C28  C23     0.00   0.0  0
 I0Y  CONST_14  C24  C29  C27  C23     0.00   0.0  0
 I0Y  CONST_15  C29  C27  C23  C28     0.00   0.0  0
 I0Y  CONST_16  C29  C24  C30  C28     0.00   0.0  0
 I0Y  CONST_17  C30  C28  C23  C27     0.00   0.0  0
 I0Y  CONST_18  C30  C24  C29  C27     0.00   0.0  0
 I0Y  CONST_19  C7   C8   C3   C2    180.00   0.0  0
 I0Y  CONST_20  C5   C4   C3   C2    180.00   0.0  0
 I0Y  CONST_21  C16  C14  C12  C11   180.00   0.0  0
 I0Y  CONST_22  C15  C13  C12  C11   180.00   0.0  0
 I0Y  CONST_23  C28  C30  C24  O5    180.00   0.0  0
 I0Y  CONST_24  C27  C29  C24  O5    180.00   0.0  0
 I0Y  CONST_25  C30  C28  C23  C18   180.00   0.0  0
 I0Y  CONST_26  C29  C27  C23  C18   180.00   0.0  0
 I0Y  CONST_27  H7   C7   C8   C3    180.00   0.0  0
 I0Y  CONST_28  H5   C5   C4   C3    180.00   0.0  0
 I0Y  CONST_29  H4   C4   C3   C8    180.00   0.0  0
 I0Y  CONST_30  H6   C6   C7   C8    180.00   0.0  0
 I0Y  CONST_31  H8   C8   C7   C6    180.00   0.0  0
 I0Y  CONST_32  H16  C16  C14  C12   180.00   0.0  0
 I0Y  CONST_33  H15  C15  C13  C12   180.00   0.0  0
 I0Y  CONST_34  H14  C14  C12  C13   180.00   0.0  0
 I0Y  CONST_35  H17  C17  C15  C13   180.00   0.0  0
 I0Y  CONST_36  H13  C13  C12  C14   180.00   0.0  0
 I0Y  CONST_37  H30  C30  C28  C23   180.00   0.0  0
 I0Y  CONST_38  H29  C29  C27  C23   180.00   0.0  0
 I0Y  CONST_39  H28  C28  C30  C24   180.00   0.0  0
 I0Y  CONST_40  H27  C27  C29  C24   180.00   0.0  0
 I0Y  CONST_41  C19  N2   C10  C9    180.00   0.0  0
 I0Y  CONST_42  C19  N2   C10  O3      0.00   0.0  0
 I0Y  CONST_43  HN2  N2   C10  C9      0.00   0.0  0
 I0Y  Var_01    C8   C3   C2   O2     81.50  30.0  2
 I0Y  Var_02    C14  C12  C11  C9     90.98  30.0  2
 I0Y  Var_03    C28  C23  C18  C19   103.66  30.0  2
 I0Y  Var_04    C30  C24  O5   C26   178.00  30.0  2
 I0Y  Var_05    C3   C2   O2   C1   -176.51  30.0  3
 I0Y  Var_06    C25  C26  O5   C24    64.02  30.0  3
 I0Y  Var_07    C9   N1   C1   O1     15.15  30.0  2
 I0Y  Var_08    N1   C1   O2   C2    177.11  30.0  1
 I0Y  Var_09    O6   C21  C20  O4     -7.70  30.0  1
 I0Y  Var_10    H25  C25  C26  O5     50.51  30.0  3
 I0Y  Var_11    H32  C32  C26  O5     59.74  30.0  3
 I0Y  Var_12    H33  C33  C26  O5     70.31  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
 I0Y  chir_01  C9   N1  C11  C10  negativ
 I0Y  chir_02  C19  N2  C18  C20  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
 I0Y  plan-1  C2   0.020
 I0Y  plan-1  C3   0.020
 I0Y  plan-1  C8   0.020
 I0Y  plan-1  C7   0.020
 I0Y  plan-1  C6   0.020
 I0Y  plan-1  C5   0.020
 I0Y  plan-1  C4   0.020
 I0Y  plan-1  H8   0.020
 I0Y  plan-1  H7   0.020
 I0Y  plan-1  H6   0.020
 I0Y  plan-1  H5   0.020
 I0Y  plan-1  H4   0.020
 I0Y  plan-2  C11  0.020
 I0Y  plan-2  C12  0.020
 I0Y  plan-2  C13  0.020
 I0Y  plan-2  C14  0.020
 I0Y  plan-2  C15  0.020
 I0Y  plan-2  C16  0.020
 I0Y  plan-2  C17  0.020
 I0Y  plan-2  H13  0.020
 I0Y  plan-2  H14  0.020
 I0Y  plan-2  H15  0.020
 I0Y  plan-2  H16  0.020
 I0Y  plan-2  H17  0.020
 I0Y  plan-3  O5   0.020
 I0Y  plan-3  C18  0.020
 I0Y  plan-3  C23  0.020
 I0Y  plan-3  C24  0.020
 I0Y  plan-3  C28  0.020
 I0Y  plan-3  C27  0.020
 I0Y  plan-3  C30  0.020
 I0Y  plan-3  C29  0.020
 I0Y  plan-3  H28  0.020
 I0Y  plan-3  H27  0.020
 I0Y  plan-3  H30  0.020
 I0Y  plan-3  H29  0.020
 I0Y  plan-4  C9   0.020
 I0Y  plan-4  C10  0.020
 I0Y  plan-4  O3   0.020
 I0Y  plan-4  N2   0.020
 I0Y  plan-4  C19  0.020
 I0Y  plan-4  HN2  0.020
 I0Y  plan-5  C19  0.020
 I0Y  plan-5  C20  0.020
 I0Y  plan-5  C21  0.020
 I0Y  plan-5  O4   0.020
 I0Y  plan-6  C1   0.020
 I0Y  plan-6  O1   0.020
 I0Y  plan-6  O2   0.020
 I0Y  plan-6  N1   0.020

