# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 05:30:40 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: (1aS,4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H]3C[C@@H]4C[C@@H]4N3C[C@H]2C(=O)N[C@@H]5CCOc6ccccc56
#
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
 1Y0  1Y0  (1aS,4S,6aR,7aS)-5-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydro-1H-cyclopropa[4,5]pyrrolo[1,2-a]pyrazine-4-carboxamide  peptide  82  39  .  2022-03-10  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_1Y0
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
 1Y0  N2   N  NH1   0  -0.592   6.5017  -1.3077   1.9958
 1Y0  C1   C  CH3   0  -0.528   7.1443  -2.3996   2.7008
 1Y0  C3   C  CH1   0  -0.188   5.0650  -1.4515   1.9027
 1Y0  C5   C  CH3   0  -0.662   4.3925  -1.2313   3.2598
 1Y0  C6   C  C     0   0.532   4.5057  -0.4226   0.9263
 1Y0  O7   O  O     0  -0.483   5.0570   0.6432   0.7039
 1Y0  N8   N  NH1   0  -0.626   3.3395  -0.7939   0.3652
 1Y0  C9   C  CH1   0  -0.239   2.5013   0.0843  -0.4072
 1Y0  C17  C  C     0   0.604   1.2278   0.3761   0.3890
 1Y0  O18  O  O     0  -0.487   0.8504  -0.4221   1.2357
 1Y0  C11  C  CH1   0  -0.235   2.1572  -0.5099  -1.7887
 1Y0  C12  C  CH2   0  -0.440   1.3588  -1.8124  -1.7099
 1Y0  C13  C  CH2   0  -0.430   1.0330  -2.3404  -3.1037
 1Y0  C14  C  CH2   0  -0.429   2.2921  -2.5268  -3.9415
 1Y0  C15  C  CH2   0  -0.433   3.0917  -1.2311  -4.0194
 1Y0  C16  C  CH2   0  -0.413   3.4213  -0.7001  -2.6275
 1Y0  N19  N  NT    0  -0.471   0.5326   1.5087   0.1202
 1Y0  C20  C  CH2   0  -0.282   0.8174   2.3845  -1.0151
 1Y0  C21  C  CH1   0  -0.103   0.3433   3.7835  -0.7024
 1Y0  C23  C  CH2   0  -0.416   0.4312   4.8146  -1.8239
 1Y0  C24  C  CH1   0  -0.293  -0.6909   5.7778  -1.4811
 1Y0  C26  C  CH2   0  -0.511  -0.8136   6.2383  -0.0520
 1Y0  C27  C  CH1   0  -0.087  -1.6013   5.0533  -0.5464
 1Y0  N28  N  NT    0  -0.415  -1.0704   3.7316  -0.3769
 1Y0  C29  C  CH2   0  -0.285  -1.2520   3.0639   0.8797
 1Y0  C30  C  CH1   0  -0.248  -0.7704   1.6139   0.7604
 1Y0  C32  C  C     0   0.568  -1.7714   0.7307   0.0103
 1Y0  O33  O  O     0  -0.468  -1.6112   0.4103  -1.1548
 1Y0  N34  N  NH1   0  -0.638  -2.8227   0.3401   0.7537
 1Y0  C35  C  CH1   0  -0.102  -3.8457  -0.5627   0.2826
 1Y0  C37  C  CH2   0  -0.498  -5.2382  -0.0630   0.6406
 1Y0  C38  C  CH2   0  -0.193  -6.2485  -1.1243   0.2667
 1Y0  O39  O  O2    0  -0.480  -6.0394  -2.3330   0.9854
 1Y0  C40  C  CR6   0   0.372  -4.7661  -2.7595   1.1276
 1Y0  C41  C  CR16  0  -0.357  -4.5980  -4.0502   1.6289
 1Y0  C42  C  CR16  0  -0.255  -3.3270  -4.5619   1.8202
 1Y0  C43  C  CR16  0  -0.268  -2.2114  -3.7913   1.5138
 1Y0  C44  C  CR16  0  -0.313  -2.3859  -2.5077   1.0226
 1Y0  C45  C  CR6   0  -0.007  -3.6546  -1.9691   0.8194
 1Y0  H1   H  HNH1  0   0.349   6.8894  -1.2564   1.0632
 1Y0  H3   H  HCH3  0   0.226   6.9410  -2.3479   3.7709
 1Y0  H4   H  HCH3  0   0.196   6.8369  -3.3969   2.3553
 1Y0  H5   H  HCH3  0   0.238   8.2235  -2.3200   2.5753
 1Y0  H6   H  HCH1  0   0.225   4.7756  -2.4552   1.5451
 1Y0  H7   H  HCH3  0   0.232   4.6375  -0.2438   3.6527
 1Y0  H8   H  HCH3  0   0.235   3.3086  -1.3104   3.1750
 1Y0  H9   H  HCH3  0   0.246   4.7175  -1.9769   3.9848
 1Y0  H10  H  HNH1  0   0.399   2.9376  -1.6712   0.6571
 1Y0  H11  H  HCH1  0   0.282   3.0739   0.9995  -0.5608
 1Y0  H12  H  HCH1  0   0.247   1.5291   0.2245  -2.3048
 1Y0  H21  H  HCH2  0   0.209   1.9366  -2.5713  -1.1700
 1Y0  H22  H  HCH2  0   0.246   0.4299  -1.6655  -1.1559
 1Y0  H19  H  HCH2  0   0.228   0.4874  -3.2837  -3.0233
 1Y0  H20  H  HCH2  0   0.211   0.3623  -1.6345  -3.6061
 1Y0  H17  H  HCH2  0   0.208   2.9124  -3.3086  -3.4898
 1Y0  H18  H  HCH2  0   0.227   2.0332  -2.8747  -4.9446
 1Y0  H15  H  HCH2  0   0.228   4.0131  -1.3846  -4.5861
 1Y0  H16  H  HCH2  0   0.211   2.5103  -0.4806  -4.5661
 1Y0  H13  H  HCH2  0   0.228   3.9608   0.2486  -2.7024
 1Y0  H14  H  HCH2  0   0.217   4.0914  -1.4031  -2.1217
 1Y0  H23  H  HCH2  0   0.262   1.8878   2.4039  -1.2081
 1Y0  H24  H  HCH2  0   0.243   0.3126   2.0265  -1.9151
 1Y0  H25  H  HCH1  0   0.221   0.9280   4.1440   0.1617
 1Y0  H26  H  HCH2  0   0.244   1.4167   5.2793  -1.8731
 1Y0  H27  H  HCH2  0   0.235   0.2297   4.3544  -2.7950
 1Y0  H28  H  HCH1  0   0.260  -1.0868   6.4108  -2.2654
 1Y0  H29  H  HCH2  0   0.248   0.0144   6.0937   0.6322
 1Y0  H30  H  HCH2  0   0.257  -1.3658   7.1539   0.1188
 1Y0  H31  H  HCH1  0   0.257  -2.6807   5.1215  -0.6200
 1Y0  H33  H  HCH2  0   0.224  -0.6939   3.5503   1.6961
 1Y0  H34  H  HCH2  0   0.258  -2.3050   3.0646   1.1669
 1Y0  H35  H  HCH1  0   0.297  -0.6731   1.2323   1.7775
 1Y0  H36  H  HNH1  0   0.401  -2.8266   0.5611   1.7383
 1Y0  H37  H  HCH1  0   0.278  -3.7599  -0.5888  -0.8060
 1Y0  H38  H  HCH2  0   0.249  -5.3061   0.1581   1.7098
 1Y0  H39  H  HCH2  0   0.266  -5.4640   0.8566   0.0990
 1Y0  H40  H  HCH2  0   0.255  -7.2628  -0.8055   0.5013
 1Y0  H41  H  HCH2  0   0.229  -6.2001  -1.3281  -0.8092
 1Y0  H42  H  HCR6  0   0.260  -5.4733  -4.6423   1.8668
 1Y0  H43  H  HCR6  0   0.256  -3.2081  -5.5646   2.2102
 1Y0  H44  H  HCR6  0   0.251  -1.2148  -4.1843   1.6638
 1Y0  H45  H  HCR6  0   0.261  -1.5112  -1.9039   0.8124

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
 1Y0  C26  C24  single    1.506  0.020  1.506
 1Y0  C26  C27  single    1.506  0.020  1.506
 1Y0  C24  C27  single    1.492  0.020  1.492
 1Y0  C24  C23  single    1.518  0.020  1.518
 1Y0  C27  N28  single    1.434  0.020  1.434
 1Y0  C23  C21  single    1.526  0.020  1.526
 1Y0  N28  C21  single    1.452  0.020  1.452
 1Y0  N28  C29  single    1.435  0.020  1.435
 1Y0  C21  C20  single    1.510  0.020  1.510
 1Y0  C29  C30  single    1.532  0.020  1.532
 1Y0  C38  C37  single    1.512  0.020  1.512
 1Y0  C38  O39  single    1.422  0.020  1.422
 1Y0  C20  N19  single    1.462  0.020  1.462
 1Y0  C37  C35  single    1.522  0.020  1.522
 1Y0  O39  C40  single    1.350  0.020  1.350
 1Y0  C30  C32  single    1.531  0.020  1.531
 1Y0  C30  N19  single    1.456  0.020  1.456
 1Y0  C32  N34  single    1.346  0.020  1.346
 1Y0  C32  O33  double    1.219  0.020  1.219
 1Y0  N19  C17  single    1.356  0.020  1.356
 1Y0  N34  C35  single    1.443  0.020  1.443
 1Y0  C35  C45  single    1.517  0.020  1.517
 1Y0  C40  C45  aromatic  1.398  0.020  1.398
 1Y0  C40  C41  aromatic  1.395  0.020  1.395
 1Y0  C45  C44  aromatic  1.393  0.020  1.393
 1Y0  C41  C42  aromatic  1.383  0.020  1.383
 1Y0  C17  C9   single    1.530  0.020  1.530
 1Y0  C17  O18  double    1.223  0.020  1.223
 1Y0  C9   C11  single    1.543  0.020  1.543
 1Y0  C9   N8   single    1.439  0.020  1.439
 1Y0  C11  C16  single    1.529  0.020  1.529
 1Y0  C11  C12  single    1.530  0.020  1.530
 1Y0  C44  C43  aromatic  1.385  0.020  1.385
 1Y0  C42  C43  aromatic  1.390  0.020  1.390
 1Y0  C16  C15  single    1.526  0.020  1.526
 1Y0  O7   C6   double    1.220  0.020  1.220
 1Y0  C15  C14  single    1.525  0.020  1.525
 1Y0  C12  C13  single    1.526  0.020  1.526
 1Y0  C13  C14  single    1.524  0.020  1.524
 1Y0  N8   C6   single    1.346  0.020  1.346
 1Y0  C6   C3   single    1.525  0.020  1.525
 1Y0  C3   C5   single    1.530  0.020  1.530
 1Y0  C3   N2   single    1.447  0.020  1.447
 1Y0  N2   C1   single    1.450  0.020  1.450
 1Y0  N2   H1   single    0.890  0.020  1.040
 1Y0  C1   H3   single    0.970  0.020  1.090
 1Y0  C1   H4   single    0.970  0.020  1.090
 1Y0  C1   H5   single    0.970  0.020  1.090
 1Y0  C3   H6   single    0.970  0.020  1.090
 1Y0  C5   H7   single    0.970  0.020  1.090
 1Y0  C5   H8   single    0.970  0.020  1.090
 1Y0  C5   H9   single    0.970  0.020  1.090
 1Y0  N8   H10  single    0.860  0.020  1.020
 1Y0  C9   H11  single    0.970  0.020  1.090
 1Y0  C11  H12  single    0.970  0.020  1.090
 1Y0  C16  H13  single    0.970  0.020  1.090
 1Y0  C16  H14  single    0.970  0.020  1.090
 1Y0  C15  H15  single    0.970  0.020  1.090
 1Y0  C15  H16  single    0.970  0.020  1.090
 1Y0  C14  H17  single    0.970  0.020  1.090
 1Y0  C14  H18  single    0.970  0.020  1.090
 1Y0  C13  H19  single    0.970  0.020  1.090
 1Y0  C13  H20  single    0.970  0.020  1.090
 1Y0  C12  H21  single    0.970  0.020  1.090
 1Y0  C12  H22  single    0.970  0.020  1.090
 1Y0  C20  H23  single    0.970  0.020  1.090
 1Y0  C20  H24  single    0.970  0.020  1.090
 1Y0  C21  H25  single    0.970  0.020  1.090
 1Y0  C23  H26  single    0.970  0.020  1.090
 1Y0  C23  H27  single    0.970  0.020  1.090
 1Y0  C24  H28  single    0.970  0.020  1.090
 1Y0  C26  H29  single    0.970  0.020  1.090
 1Y0  C26  H30  single    0.970  0.020  1.090
 1Y0  C27  H31  single    0.970  0.020  1.090
 1Y0  C29  H33  single    0.970  0.020  1.090
 1Y0  C29  H34  single    0.970  0.020  1.090
 1Y0  C30  H35  single    0.970  0.020  1.090
 1Y0  N34  H36  single    0.860  0.020  1.020
 1Y0  C35  H37  single    0.970  0.020  1.090
 1Y0  C37  H38  single    0.970  0.020  1.090
 1Y0  C37  H39  single    0.970  0.020  1.090
 1Y0  C38  H40  single    0.970  0.020  1.090
 1Y0  C38  H41  single    0.970  0.020  1.090
 1Y0  C41  H42  single    0.930  0.020  1.080
 1Y0  C42  H43  single    0.930  0.020  1.080
 1Y0  C43  H44  single    0.930  0.020  1.080
 1Y0  C44  H45  single    0.930  0.020  1.080

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
 1Y0  H1   N2   C3   109.05  3.000
 1Y0  H1   N2   C1   108.46  3.000
 1Y0  C3   N2   C1   113.36  3.000
 1Y0  H5   C1   H4   107.88  3.000
 1Y0  H5   C1   H3   107.11  3.000
 1Y0  H4   C1   H3   107.42  3.000
 1Y0  H5   C1   N2   109.15  3.000
 1Y0  H4   C1   N2   113.98  3.000
 1Y0  H3   C1   N2   111.02  3.000
 1Y0  H6   C3   C6   108.05  3.000
 1Y0  H6   C3   C5   107.63  3.000
 1Y0  C6   C3   C5   108.03  3.000
 1Y0  H6   C3   N2   111.80  3.000
 1Y0  C5   C3   N2   111.41  3.000
 1Y0  C6   C3   N2   109.78  3.000
 1Y0  H9   C5   H8   107.38  3.000
 1Y0  H9   C5   H7   108.23  3.000
 1Y0  H8   C5   H7   108.49  3.000
 1Y0  H9   C5   C3   111.13  3.000
 1Y0  H8   C5   C3   110.95  3.000
 1Y0  H7   C5   C3   110.55  3.000
 1Y0  N8   C6   O7   123.79  3.000
 1Y0  N8   C6   C3   113.49  3.000
 1Y0  O7   C6   C3   122.71  3.000
 1Y0  H10  N8   C9   117.02  3.000
 1Y0  H10  N8   C6   117.69  3.000
 1Y0  C9   N8   C6   124.05  3.000
 1Y0  H11  C9   C11  108.31  3.000
 1Y0  H11  C9   C17  110.51  3.000
 1Y0  C11  C9   C17  110.72  3.000
 1Y0  H11  C9   N8   106.38  3.000
 1Y0  C11  C9   N8   112.06  3.000
 1Y0  C17  C9   N8   108.78  3.000
 1Y0  N19  C17  O18  121.61  3.000
 1Y0  O18  C17  C9   119.51  3.000
 1Y0  N19  C17  C9   118.88  3.000
 1Y0  H12  C11  C16  107.40  3.000
 1Y0  H12  C11  C12  107.20  3.000
 1Y0  C16  C11  C12  110.72  3.000
 1Y0  H12  C11  C9   106.95  3.000
 1Y0  C12  C11  C9   113.47  3.000
 1Y0  C16  C11  C9   110.78  3.000
 1Y0  H22  C12  H21  106.97  3.000
 1Y0  H22  C12  C13  109.18  3.000
 1Y0  H21  C12  C13  108.84  3.000
 1Y0  H22  C12  C11  110.84  3.000
 1Y0  H21  C12  C11  109.86  3.000
 1Y0  C13  C12  C11  111.04  3.000
 1Y0  H20  C13  H19  106.52  3.000
 1Y0  H20  C13  C14  109.42  3.000
 1Y0  H19  C13  C14  110.32  3.000
 1Y0  H20  C13  C12  109.07  3.000
 1Y0  H19  C13  C12  109.77  3.000
 1Y0  C14  C13  C12  111.61  3.000
 1Y0  H18  C14  H17  106.59  3.000
 1Y0  H18  C14  C15  110.36  3.000
 1Y0  H17  C14  C15  109.30  3.000
 1Y0  H18  C14  C13  110.36  3.000
 1Y0  H17  C14  C13  109.18  3.000
 1Y0  C15  C14  C13  110.94  3.000
 1Y0  H16  C15  H15  106.56  3.000
 1Y0  H16  C15  C16  109.36  3.000
 1Y0  H15  C15  C16  109.87  3.000
 1Y0  H16  C15  C14  109.23  3.000
 1Y0  H15  C15  C14  110.45  3.000
 1Y0  C16  C15  C14  111.25  3.000
 1Y0  H14  C16  H13  106.65  3.000
 1Y0  H14  C16  C15  109.28  3.000
 1Y0  H13  C16  C15  110.24  3.000
 1Y0  H14  C16  C11  109.42  3.000
 1Y0  H13  C16  C11  109.72  3.000
 1Y0  C15  C16  C11  111.42  3.000
 1Y0  C30  N19  C20  118.21  3.000
 1Y0  C30  N19  C17  115.60  3.000
 1Y0  C20  N19  C17  123.68  3.000
 1Y0  H24  C20  H23  108.33  3.000
 1Y0  H24  C20  C21  109.21  3.000
 1Y0  H23  C20  C21  109.22  3.000
 1Y0  H24  C20  N19  110.71  3.000
 1Y0  H23  C20  N19  109.89  3.000
 1Y0  C21  C20  N19  109.46  3.000
 1Y0  H25  C21  N28  110.61  3.000
 1Y0  H25  C21  C23  108.91  3.000
 1Y0  N28  C21  C23  104.18  3.000
 1Y0  H25  C21  C20  107.36  3.000
 1Y0  N28  C21  C20  108.61  3.000
 1Y0  C23  C21  C20  117.12  3.000
 1Y0  H27  C23  H26  107.80  3.000
 1Y0  H27  C23  C24  109.36  3.000
 1Y0  H26  C23  C24  114.06  3.000
 1Y0  H27  C23  C21  110.96  3.000
 1Y0  H26  C23  C21  111.91  3.000
 1Y0  C24  C23  C21  102.72  3.000
 1Y0  H28  C24  C27  120.95  3.000
 1Y0  H28  C24  C26  118.59  3.000
 1Y0  C27  C24  C26   60.30  3.000
 1Y0  H28  C24  C23  118.53  3.000
 1Y0  C27  C24  C23  106.52  3.000
 1Y0  C26  C24  C23  117.93  3.000
 1Y0  H30  C26  H29  113.76  3.000
 1Y0  H30  C26  C27  116.76  3.000
 1Y0  H29  C26  C27  120.11  3.000
 1Y0  H30  C26  C24  116.72  3.000
 1Y0  H29  C26  C24  119.73  3.000
 1Y0  C27  C26  C24   59.39  3.000
 1Y0  H31  C27  N28  115.75  3.000
 1Y0  H31  C27  C26  119.57  3.000
 1Y0  N28  C27  C26  119.51  3.000
 1Y0  H31  C27  C24  122.30  3.000
 1Y0  N28  C27  C24  107.19  3.000
 1Y0  C26  C27  C24   60.31  3.000
 1Y0  C29  N28  C27  119.05  3.000
 1Y0  C29  N28  C21  109.66  3.000
 1Y0  C27  N28  C21  107.52  3.000
 1Y0  H34  C29  H33  107.05  3.000
 1Y0  H34  C29  C30  108.92  3.000
 1Y0  H33  C29  C30  108.43  3.000
 1Y0  H34  C29  N28  110.63  3.000
 1Y0  H33  C29  N28  112.29  3.000
 1Y0  C30  C29  N28  109.41  3.000
 1Y0  H35  C30  C32  108.26  3.000
 1Y0  H35  C30  C29  106.64  3.000
 1Y0  C32  C30  C29  112.24  3.000
 1Y0  H35  C30  N19  107.76  3.000
 1Y0  C32  C30  N19  109.15  3.000
 1Y0  C29  C30  N19  112.57  3.000
 1Y0  N34  C32  O33  123.68  3.000
 1Y0  O33  C32  C30  122.27  3.000
 1Y0  N34  C32  C30  114.05  3.000
 1Y0  H36  N34  C35  116.92  3.000
 1Y0  H36  N34  C32  118.59  3.000
 1Y0  C35  N34  C32  123.71  3.000
 1Y0  H37  C35  C45  108.70  3.000
 1Y0  H37  C35  C37  108.31  3.000
 1Y0  C45  C35  C37  109.64  3.000
 1Y0  H37  C35  N34  106.53  3.000
 1Y0  C45  C35  N34  112.03  3.000
 1Y0  C37  C35  N34  111.49  3.000
 1Y0  H39  C37  H38  107.57  3.000
 1Y0  H39  C37  C38  109.30  3.000
 1Y0  H38  C37  C38  110.00  3.000
 1Y0  H39  C37  C35  110.45  3.000
 1Y0  H38  C37  C35  110.67  3.000
 1Y0  C38  C37  C35  108.83  3.000
 1Y0  H41  C38  H40  107.88  3.000
 1Y0  H41  C38  O39  109.37  3.000
 1Y0  H40  C38  O39  106.08  3.000
 1Y0  H41  C38  C37  110.10  3.000
 1Y0  H40  C38  C37  111.32  3.000
 1Y0  O39  C38  C37  111.93  3.000
 1Y0  C40  O39  C38  117.41  3.000
 1Y0  C45  C40  C41  120.43  3.000
 1Y0  C41  C40  O39  116.34  3.000
 1Y0  C45  C40  O39  123.22  3.000
 1Y0  H42  C41  C42  120.65  3.000
 1Y0  H42  C41  C40  119.17  3.000
 1Y0  C42  C41  C40  120.18  3.000
 1Y0  H43  C42  C43  120.31  3.000
 1Y0  H43  C42  C41  119.56  3.000
 1Y0  C43  C42  C41  120.12  3.000
 1Y0  H44  C43  C44  120.11  3.000
 1Y0  H44  C43  C42  120.50  3.000
 1Y0  C44  C43  C42  119.39  3.000
 1Y0  H45  C44  C45  119.44  3.000
 1Y0  H45  C44  C43  118.91  3.000
 1Y0  C45  C44  C43  121.64  3.000
 1Y0  C44  C45  C40  118.24  3.000
 1Y0  C44  C45  C35  121.63  3.000
 1Y0  C40  C45  C35  120.12  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
 1Y0  CONST_01  C43  C44  C45  C40    0.00   0.0  0
 1Y0  CONST_02  C43  C42  C41  C40    0.00   0.0  0
 1Y0  CONST_03  C44  C45  C40  C41    0.00   0.0  0
 1Y0  CONST_04  C44  C43  C42  C41    0.00   0.0  0
 1Y0  CONST_05  C45  C40  C41  C42    0.00   0.0  0
 1Y0  CONST_06  C45  C44  C43  C42    0.00   0.0  0
 1Y0  CONST_07  H45  C44  C45  C35    0.00   0.0  0
 1Y0  CONST_08  H42  C41  C40  O39    0.00   0.0  0
 1Y0  CONST_09  H43  C42  C41  C40  180.00   0.0  0
 1Y0  CONST_10  H44  C43  C42  C41  180.00   0.0  0
 1Y0  CONST_11  C20  N19  C17  C9     0.00   0.0  0
 1Y0  CONST_12  C30  N19  C17  C9   180.00   0.0  0
 1Y0  CONST_13  C20  N19  C17  O18  180.00   0.0  0
 1Y0  CONST_14  C30  N19  C17  O18    0.00   0.0  0
 1Y0  CONST_15  C35  N34  C32  C30  180.00   0.0  0
 1Y0  CONST_16  C35  N34  C32  O33    0.00   0.0  0
 1Y0  CONST_17  H36  N34  C32  C30    0.00   0.0  0
 1Y0  CONST_18  C9   N8   C6   C3   180.00   0.0  0
 1Y0  CONST_19  C9   N8   C6   O7     0.00   0.0  0
 1Y0  CONST_20  H10  N8   C6   C3     0.00   0.0  0
 1Y0  Var_01    C14  C15  C16  C11  -55.75  30.0  1
 1Y0  Var_02    C14  C13  C12  C11   55.81  30.0  1
 1Y0  Var_03    C15  C14  C13  C12  -55.56  30.0  1
 1Y0  Var_04    C16  C15  C14  C13   55.32  30.0  1
 1Y0  Var_05    C26  C24  C23  C21   46.02  30.0  1
 1Y0  Var_06    C26  C27  N28  C21  -42.48  30.0  1
 1Y0  Var_07    C30  C29  N28  C21  -63.13  30.0  1
 1Y0  Var_08    C30  N19  C20  C21   44.11  30.0  1
 1Y0  Var_09    C27  C26  C24  C23  -93.91  30.0  1
 1Y0  Var_10    O39  C38  C37  C35   61.78  30.0  1
 1Y0  Var_11    C45  C40  O39  C38   11.65  30.0  1
 1Y0  Var_12    H3   C1   N2   C3   -72.37  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
 1Y0  chir_01  C3   C6   C5   N2   positiv
 1Y0  chir_02  C9   N8   C17  C11  positiv
 1Y0  chir_03  C11  C12  C16  C9   positiv
 1Y0  chir_04  C21  N28  C23  C20  positiv
 1Y0  chir_07  C30  C29  C32  N19  negativ
 1Y0  chir_08  C35  N34  C37  C45  positiv
 1Y0  chir_09  C24  C26  C27  C23  both
 1Y0  chir_10  C27  N28  C26  C24  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
 1Y0  plan-1  C3   0.020
 1Y0  plan-1  C6   0.020
 1Y0  plan-1  O7   0.020
 1Y0  plan-1  N8   0.020
 1Y0  plan-1  C9   0.020
 1Y0  plan-1  H10  0.020
 1Y0  plan-2  C35  0.020
 1Y0  plan-2  O39  0.020
 1Y0  plan-2  C40  0.020
 1Y0  plan-2  C41  0.020
 1Y0  plan-2  C42  0.020
 1Y0  plan-2  C43  0.020
 1Y0  plan-2  C44  0.020
 1Y0  plan-2  C45  0.020
 1Y0  plan-2  H42  0.020
 1Y0  plan-2  H43  0.020
 1Y0  plan-2  H44  0.020
 1Y0  plan-2  H45  0.020
 1Y0  plan-3  C9   0.020
 1Y0  plan-3  C17  0.020
 1Y0  plan-3  O18  0.020
 1Y0  plan-3  N19  0.020
 1Y0  plan-3  C20  0.020
 1Y0  plan-3  C30  0.020
 1Y0  plan-4  C30  0.020
 1Y0  plan-4  C32  0.020
 1Y0  plan-4  O33  0.020
 1Y0  plan-4  N34  0.020
 1Y0  plan-4  C35  0.020
 1Y0  plan-4  H36  0.020

