# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 19:52:56 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-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]3CCCN3C[C@H]2C(=O)N[C@@H]4CCOc5ccccc45
#
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
 1YH  1YH  (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide  peptide  81  38  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1YH
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
 1YH  N2   N  NH1   0  -0.586   6.6791  -1.2673   1.7236
 1YH  C1   C  CH3   0  -0.523   7.3856  -2.2989   2.4547
 1YH  C3   C  CH1   0  -0.217   5.2436  -1.2841   1.9090
 1YH  C5   C  CH3   0  -0.671   4.7565  -0.9617   3.3291
 1YH  C6   C  C     0   0.558   4.6146  -0.2717   0.9614
 1YH  O7   O  O     0  -0.494   5.1420   0.8077   0.7368
 1YH  N8   N  NH1   0  -0.627   3.4285  -0.6470   0.4515
 1YH  C9   C  CH1   0  -0.242   2.5590   0.2251  -0.2945
 1YH  C17  C  C     0   0.604   1.2607   0.4177   0.4887
 1YH  O18  O  O     0  -0.488   0.8991  -0.4400   1.2820
 1YH  C11  C  CH1   0  -0.233   2.2602  -0.3137  -1.7084
 1YH  C12  C  CH2   0  -0.415   3.5332  -0.3515  -2.5534
 1YH  C13  C  CH2   0  -0.433   3.2462  -0.8302  -3.9732
 1YH  C14  C  CH2   0  -0.429   2.5542  -2.1885  -3.9741
 1YH  C15  C  CH2   0  -0.431   1.2876  -2.1548  -3.1269
 1YH  C16  C  CH2   0  -0.435   1.5745  -1.6809  -1.7053
 1YH  N19  N  NT    0  -0.467   0.5291   1.5371   0.2644
 1YH  C20  C  CH2   0  -0.297   0.8021   2.4941  -0.8041
 1YH  C21  C  CH1   0  -0.058   0.2917   3.8644  -0.4207
 1YH  C23  C  CH2   0  -0.456   0.3199   4.9120  -1.5284
 1YH  C24  C  CH2   0  -0.465  -0.8917   5.8170  -1.2089
 1YH  C25  C  CH2   0  -0.280  -1.5597   5.1579   0.0052
 1YH  N26  N  NT    0  -0.429  -1.1132   3.7813  -0.0781
 1YH  C27  C  CH2   0  -0.281  -1.2880   2.9838   1.1019
 1YH  C28  C  CH1   0  -0.260  -0.8013   1.5585   0.8446
 1YH  C30  C  C     0   0.573  -1.7593   0.7500  -0.0381
 1YH  O31  O  O     0  -0.467  -1.4592   0.3771  -1.1588
 1YH  N32  N  NH1   0  -0.640  -2.9358   0.4693   0.5512
 1YH  C33  C  CH1   0  -0.106  -3.9486  -0.3807  -0.0287
 1YH  C35  C  CH2   0  -0.496  -5.3278   0.2567   0.0730
 1YH  C36  C  CH2   0  -0.194  -6.3688  -0.7520  -0.3563
 1YH  O37  O  O2    0  -0.480  -6.3759  -1.8959   0.4879
 1YH  C38  C  CR6   0   0.372  -5.1782  -2.4165   0.8314
 1YH  C39  C  CR16  0  -0.357  -5.1985  -3.6697   1.4436
 1YH  C40  C  CR16  0  -0.254  -4.0161  -4.2730   1.8329
 1YH  C41  C  CR16  0  -0.265  -2.8010  -3.6340   1.6134
 1YH  C42  C  CR16  0  -0.304  -2.7895  -2.3852   1.0142
 1YH  C43  C  CR6   0  -0.009  -3.9664  -1.7542   0.6161
 1YH  H1   H  HNH1  0   0.343   7.0424  -0.3565   1.9750
 1YH  H3   H  HCH3  0   0.235   8.4520  -2.2229   2.2431
 1YH  H4   H  HCH3  0   0.199   7.2639  -2.2691   3.5449
 1YH  H5   H  HCH3  0   0.223   7.0551  -3.2827   2.1162
 1YH  H6   H  HCH1  0   0.249   4.8932  -2.2877   1.6448
 1YH  H7   H  HCH3  0   0.234   3.6684  -1.0058   3.3958
 1YH  H8   H  HCH3  0   0.244   5.1573  -1.6735   4.0503
 1YH  H9   H  HCH3  0   0.229   5.0747   0.0389   3.6270
 1YH  H14  H  HNH1  0   0.398   3.0512  -1.5356   0.7407
 1YH  H15  H  HCH1  0   0.282   3.0897   1.1725  -0.3936
 1YH  H16  H  HCH1  0   0.248   1.5695   0.3934  -2.1808
 1YH  H17  H  HCH2  0   0.228   3.9931   0.6408  -2.5778
 1YH  H18  H  HCH2  0   0.217   4.2603  -1.0219  -2.0830
 1YH  H10  H  HCH2  0   0.210   2.6078  -0.0986  -4.4803
 1YH  H11  H  HCH2  0   0.228   4.1765  -0.8765  -4.5447
 1YH  H19  H  HCH2  0   0.226   2.3197  -2.4943  -4.9967
 1YH  H20  H  HCH2  0   0.208   3.2382  -2.9435  -3.5714
 1YH  H12  H  HCH2  0   0.211   0.5576  -1.4799  -3.5872
 1YH  H13  H  HCH2  0   0.228   0.8217  -3.1428  -3.0989
 1YH  H21  H  HCH2  0   0.208   2.2163  -2.4169  -1.2077
 1YH  H22  H  HCH2  0   0.244   0.6408  -1.6408  -1.1416
 1YH  H23  H  HCH2  0   0.264   1.8722   2.5549  -0.9884
 1YH  H24  H  HCH2  0   0.243   0.3173   2.1804  -1.7317
 1YH  H25  H  HCH1  0   0.211   0.8758   4.2292   0.4458
 1YH  H26  H  HCH2  0   0.241   1.2630   5.4572  -1.5397
 1YH  H27  H  HCH2  0   0.234   0.2048   4.4392  -2.5059
 1YH  H28  H  HCH2  0   0.237  -0.5948   6.8409  -0.9863
 1YH  H29  H  HCH2  0   0.239  -1.5764   5.8559  -2.0557
 1YH  H30  H  HCH2  0   0.198  -1.2163   5.6374   0.9366
 1YH  H31  H  HCH2  0   0.238  -2.6492   5.2210  -0.0135
 1YH  H33  H  HCH2  0   0.221  -0.7278   3.3918   1.9604
 1YH  H34  H  HCH2  0   0.254  -2.3393   2.9601   1.3945
 1YH  H35  H  HCH1  0   0.303  -0.7519   1.0602   1.8136
 1YH  H36  H  HNH1  0   0.401  -3.0688   0.7357   1.5155
 1YH  H37  H  HCH1  0   0.280  -3.6977  -0.4925  -1.0856
 1YH  H38  H  HCH2  0   0.249  -5.5261   0.5851   1.0976
 1YH  H39  H  HCH2  0   0.266  -5.3847   1.1345  -0.5719
 1YH  H40  H  HCH2  0   0.255  -7.3719  -0.3318  -0.3039
 1YH  H41  H  HCH2  0   0.229  -6.1895  -1.0648  -1.3916
 1YH  H42  H  HCR6  0   0.261  -6.1491  -4.1613   1.6097
 1YH  H43  H  HCR6  0   0.257  -4.0447  -5.2457   2.3070
 1YH  H44  H  HCR6  0   0.253  -1.8718  -4.1013   1.9103
 1YH  H45  H  HCR6  0   0.252  -1.8409  -1.8834   0.8623

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
 1YH  C23  C24  single    1.546  0.020  1.546
 1YH  C23  C21  single    1.525  0.020  1.525
 1YH  C24  C25  single    1.535  0.020  1.535
 1YH  O7   C6   double    1.222  0.020  1.222
 1YH  C1   N2   single    1.448  0.020  1.448
 1YH  C15  C16  single    1.526  0.020  1.526
 1YH  C15  C14  single    1.524  0.020  1.524
 1YH  C16  C11  single    1.530  0.020  1.530
 1YH  N2   C3   single    1.447  0.020  1.447
 1YH  C21  C20  single    1.512  0.020  1.512
 1YH  C21  N26  single    1.448  0.020  1.448
 1YH  C20  N19  single    1.460  0.020  1.460
 1YH  C6   C3   single    1.523  0.020  1.523
 1YH  C6   N8   single    1.345  0.020  1.345
 1YH  C25  N26  single    1.450  0.020  1.450
 1YH  C14  C13  single    1.524  0.020  1.524
 1YH  C9   C11  single    1.542  0.020  1.542
 1YH  C9   N8   single    1.440  0.020  1.440
 1YH  C9   C17  single    1.528  0.020  1.528
 1YH  C11  C12  single    1.528  0.020  1.528
 1YH  C3   C5   single    1.536  0.020  1.536
 1YH  N26  C27  single    1.435  0.020  1.435
 1YH  N19  C17  single    1.356  0.020  1.356
 1YH  N19  C28  single    1.452  0.020  1.452
 1YH  C17  O18  double    1.223  0.020  1.223
 1YH  C13  C12  single    1.526  0.020  1.526
 1YH  C27  C28  single    1.528  0.020  1.528
 1YH  C28  C30  single    1.533  0.020  1.533
 1YH  O31  C30  double    1.219  0.020  1.219
 1YH  C30  N32  single    1.345  0.020  1.345
 1YH  N32  C33  single    1.444  0.020  1.444
 1YH  C35  C33  single    1.523  0.020  1.523
 1YH  C35  C36  single    1.512  0.020  1.512
 1YH  C33  C43  single    1.517  0.020  1.517
 1YH  C36  O37  single    1.422  0.020  1.422
 1YH  C43  C42  aromatic  1.393  0.020  1.393
 1YH  C43  C38  aromatic  1.398  0.020  1.398
 1YH  C42  C41  aromatic  1.385  0.020  1.385
 1YH  O37  C38  single    1.350  0.020  1.350
 1YH  C38  C39  aromatic  1.395  0.020  1.395
 1YH  C41  C40  aromatic  1.390  0.020  1.390
 1YH  C39  C40  aromatic  1.383  0.020  1.383
 1YH  N2   H1   single    0.890  0.020  1.040
 1YH  C1   H3   single    0.970  0.020  1.090
 1YH  C1   H4   single    0.970  0.020  1.090
 1YH  C1   H5   single    0.970  0.020  1.090
 1YH  C3   H6   single    0.970  0.020  1.090
 1YH  C5   H7   single    0.970  0.020  1.090
 1YH  C5   H8   single    0.970  0.020  1.090
 1YH  C5   H9   single    0.970  0.020  1.090
 1YH  C13  H10  single    0.970  0.020  1.090
 1YH  C13  H11  single    0.970  0.020  1.090
 1YH  C15  H12  single    0.970  0.020  1.090
 1YH  C15  H13  single    0.970  0.020  1.090
 1YH  N8   H14  single    0.860  0.020  1.020
 1YH  C9   H15  single    0.970  0.020  1.090
 1YH  C11  H16  single    0.970  0.020  1.090
 1YH  C12  H17  single    0.970  0.020  1.090
 1YH  C12  H18  single    0.970  0.020  1.090
 1YH  C14  H19  single    0.970  0.020  1.090
 1YH  C14  H20  single    0.970  0.020  1.090
 1YH  C16  H21  single    0.970  0.020  1.090
 1YH  C16  H22  single    0.970  0.020  1.090
 1YH  C20  H23  single    0.970  0.020  1.090
 1YH  C20  H24  single    0.970  0.020  1.090
 1YH  C21  H25  single    0.970  0.020  1.090
 1YH  C23  H26  single    0.970  0.020  1.090
 1YH  C23  H27  single    0.970  0.020  1.090
 1YH  C24  H28  single    0.970  0.020  1.090
 1YH  C24  H29  single    0.970  0.020  1.090
 1YH  C25  H30  single    0.970  0.020  1.090
 1YH  C25  H31  single    0.970  0.020  1.090
 1YH  C27  H33  single    0.970  0.020  1.090
 1YH  C27  H34  single    0.970  0.020  1.090
 1YH  C28  H35  single    0.970  0.020  1.090
 1YH  N32  H36  single    0.860  0.020  1.020
 1YH  C33  H37  single    0.970  0.020  1.090
 1YH  C35  H38  single    0.970  0.020  1.090
 1YH  C35  H39  single    0.970  0.020  1.090
 1YH  C36  H40  single    0.970  0.020  1.090
 1YH  C36  H41  single    0.970  0.020  1.090
 1YH  C39  H42  single    0.930  0.020  1.080
 1YH  C40  H43  single    0.930  0.020  1.080
 1YH  C41  H44  single    0.930  0.020  1.080
 1YH  C42  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
 1YH  H1   N2   C3   109.54  3.000
 1YH  H1   N2   C1   109.90  3.000
 1YH  C3   N2   C1   114.26  3.000
 1YH  H5   C1   H4   107.39  3.000
 1YH  H5   C1   H3   107.39  3.000
 1YH  H4   C1   H3   107.43  3.000
 1YH  H5   C1   N2   109.74  3.000
 1YH  H4   C1   N2   115.34  3.000
 1YH  H3   C1   N2   109.24  3.000
 1YH  H6   C3   C6   109.08  3.000
 1YH  H6   C3   C5   108.29  3.000
 1YH  C6   C3   C5   107.76  3.000
 1YH  H6   C3   N2   107.28  3.000
 1YH  C5   C3   N2   115.51  3.000
 1YH  C6   C3   N2   108.80  3.000
 1YH  H9   C5   H8   108.12  3.000
 1YH  H9   C5   H7   108.13  3.000
 1YH  H8   C5   H7   107.46  3.000
 1YH  H9   C5   C3   110.63  3.000
 1YH  H8   C5   C3   111.00  3.000
 1YH  H7   C5   C3   111.37  3.000
 1YH  N8   C6   O7   123.88  3.000
 1YH  N8   C6   C3   114.51  3.000
 1YH  O7   C6   C3   121.56  3.000
 1YH  H14  N8   C9   117.17  3.000
 1YH  H14  N8   C6   117.88  3.000
 1YH  C9   N8   C6   124.07  3.000
 1YH  H15  C9   C11  108.33  3.000
 1YH  H15  C9   C17  110.52  3.000
 1YH  C11  C9   C17  110.44  3.000
 1YH  H15  C9   N8   106.22  3.000
 1YH  C17  C9   N8   108.89  3.000
 1YH  C11  C9   N8   112.35  3.000
 1YH  N19  C17  O18  121.78  3.000
 1YH  O18  C17  C9   119.68  3.000
 1YH  N19  C17  C9   118.52  3.000
 1YH  H16  C11  C16  107.16  3.000
 1YH  H16  C11  C12  107.62  3.000
 1YH  C16  C11  C12  110.63  3.000
 1YH  H16  C11  C9   106.98  3.000
 1YH  C12  C11  C9   110.74  3.000
 1YH  C16  C11  C9   113.41  3.000
 1YH  H18  C12  H17  106.60  3.000
 1YH  H18  C12  C13  109.42  3.000
 1YH  H17  C12  C13  110.06  3.000
 1YH  H18  C12  C11  109.31  3.000
 1YH  H17  C12  C11  109.88  3.000
 1YH  C13  C12  C11  111.45  3.000
 1YH  H11  C13  H10  106.40  3.000
 1YH  H11  C13  C14  110.39  3.000
 1YH  H10  C13  C14  109.28  3.000
 1YH  H11  C13  C12  109.87  3.000
 1YH  H10  C13  C12  109.32  3.000
 1YH  C14  C13  C12  111.44  3.000
 1YH  H20  C14  H19  106.57  3.000
 1YH  H20  C14  C15  109.25  3.000
 1YH  H19  C14  C15  110.37  3.000
 1YH  H20  C14  C13  109.29  3.000
 1YH  H19  C14  C13  110.32  3.000
 1YH  C15  C14  C13  110.93  3.000
 1YH  H13  C15  H12  106.48  3.000
 1YH  H13  C15  C16  109.71  3.000
 1YH  H12  C15  C16  108.99  3.000
 1YH  H13  C15  C14  110.40  3.000
 1YH  H12  C15  C14  109.50  3.000
 1YH  C16  C15  C14  111.63  3.000
 1YH  H22  C16  H21  106.93  3.000
 1YH  H22  C16  C15  109.38  3.000
 1YH  H21  C16  C15  108.94  3.000
 1YH  H22  C16  C11  110.59  3.000
 1YH  H21  C16  C11  109.80  3.000
 1YH  C15  C16  C11  111.11  3.000
 1YH  C28  N19  C20  117.01  3.000
 1YH  C28  N19  C17  116.14  3.000
 1YH  C20  N19  C17  124.14  3.000
 1YH  H24  C20  H23  107.99  3.000
 1YH  H24  C20  C21  109.01  3.000
 1YH  H23  C20  C21  108.93  3.000
 1YH  H24  C20  N19  110.50  3.000
 1YH  H23  C20  N19  110.16  3.000
 1YH  C21  C20  N19  110.20  3.000
 1YH  H25  C21  N26  110.21  3.000
 1YH  H25  C21  C23  109.42  3.000
 1YH  N26  C21  C23  103.25  3.000
 1YH  H25  C21  C20  108.61  3.000
 1YH  N26  C21  C20  109.60  3.000
 1YH  C23  C21  C20  115.61  3.000
 1YH  H27  C23  H26  107.38  3.000
 1YH  H27  C23  C24  110.85  3.000
 1YH  H26  C23  C24  112.82  3.000
 1YH  H27  C23  C21  110.54  3.000
 1YH  H26  C23  C21  111.55  3.000
 1YH  C24  C23  C21  103.75  3.000
 1YH  H29  C24  H28  107.25  3.000
 1YH  H29  C24  C25  110.89  3.000
 1YH  H28  C24  C25  111.15  3.000
 1YH  H29  C24  C23  110.66  3.000
 1YH  H28  C24  C23  112.27  3.000
 1YH  C25  C24  C23  104.67  3.000
 1YH  H31  C25  H30  107.47  3.000
 1YH  H31  C25  N26  111.18  3.000
 1YH  H30  C25  N26  111.45  3.000
 1YH  H31  C25  C24  113.34  3.000
 1YH  H30  C25  C24  110.24  3.000
 1YH  N26  C25  C24  103.20  3.000
 1YH  C27  N26  C25  116.30  3.000
 1YH  C27  N26  C21  110.16  3.000
 1YH  C25  N26  C21  104.94  3.000
 1YH  H34  C27  H33  106.77  3.000
 1YH  H34  C27  C28  109.37  3.000
 1YH  H33  C27  C28  108.31  3.000
 1YH  H34  C27  N26  110.48  3.000
 1YH  H33  C27  N26  111.87  3.000
 1YH  C28  C27  N26  109.95  3.000
 1YH  H35  C28  C30  107.39  3.000
 1YH  H35  C28  C27  106.92  3.000
 1YH  C30  C28  C27  112.94  3.000
 1YH  H35  C28  N19  107.87  3.000
 1YH  C30  C28  N19  109.56  3.000
 1YH  C27  C28  N19  111.90  3.000
 1YH  N32  C30  O31  123.66  3.000
 1YH  N32  C30  C28  113.84  3.000
 1YH  O31  C30  C28  122.48  3.000
 1YH  H36  N32  C33  116.54  3.000
 1YH  H36  N32  C30  118.60  3.000
 1YH  C33  N32  C30  124.08  3.000
 1YH  H37  C33  C43  108.74  3.000
 1YH  H37  C33  C35  108.39  3.000
 1YH  C43  C33  C35  109.87  3.000
 1YH  H37  C33  N32  106.73  3.000
 1YH  C43  C33  N32  111.74  3.000
 1YH  C35  C33  N32  111.23  3.000
 1YH  H39  C35  H38  107.62  3.000
 1YH  H39  C35  C36  109.46  3.000
 1YH  H38  C35  C36  109.96  3.000
 1YH  H39  C35  C33  110.16  3.000
 1YH  H38  C35  C33  110.63  3.000
 1YH  C36  C35  C33  108.99  3.000
 1YH  H41  C36  H40  107.83  3.000
 1YH  H41  C36  O37  109.39  3.000
 1YH  H40  C36  O37  106.10  3.000
 1YH  H41  C36  C35  110.24  3.000
 1YH  H40  C36  C35  111.30  3.000
 1YH  O37  C36  C35  111.82  3.000
 1YH  C38  O37  C36  117.18  3.000
 1YH  C43  C38  C39  120.39  3.000
 1YH  C39  C38  O37  116.43  3.000
 1YH  C43  C38  O37  123.17  3.000
 1YH  H42  C39  C40  120.60  3.000
 1YH  H42  C39  C38  119.21  3.000
 1YH  C40  C39  C38  120.19  3.000
 1YH  H43  C40  C41  120.34  3.000
 1YH  H43  C40  C39  119.51  3.000
 1YH  C41  C40  C39  120.14  3.000
 1YH  H44  C41  C42  120.07  3.000
 1YH  H44  C41  C40  120.59  3.000
 1YH  C42  C41  C40  119.33  3.000
 1YH  H45  C42  C43  119.31  3.000
 1YH  H45  C42  C41  119.03  3.000
 1YH  C43  C42  C41  121.66  3.000
 1YH  C42  C43  C38  118.27  3.000
 1YH  C38  C43  C33  120.30  3.000
 1YH  C42  C43  C33  121.43  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
 1YH  CONST_01  C41  C42  C43  C38    0.00   0.0  0
 1YH  CONST_02  C41  C40  C39  C38    0.00   0.0  0
 1YH  CONST_03  C42  C43  C38  C39    0.00   0.0  0
 1YH  CONST_04  C42  C41  C40  C39    0.00   0.0  0
 1YH  CONST_05  C43  C42  C41  C40    0.00   0.0  0
 1YH  CONST_06  C43  C38  C39  C40    0.00   0.0  0
 1YH  CONST_07  H45  C42  C43  C33    0.00   0.0  0
 1YH  CONST_08  H42  C39  C38  O37    0.00   0.0  0
 1YH  CONST_09  H43  C40  C39  C38  180.00   0.0  0
 1YH  CONST_10  H44  C41  C40  C39  180.00   0.0  0
 1YH  CONST_11  C20  N19  C17  C9     0.00   0.0  0
 1YH  CONST_12  C28  N19  C17  C9   180.00   0.0  0
 1YH  CONST_13  C20  N19  C17  O18  180.00   0.0  0
 1YH  CONST_14  C28  N19  C17  O18    0.00   0.0  0
 1YH  CONST_15  C33  N32  C30  C28  180.00   0.0  0
 1YH  CONST_16  C33  N32  C30  O31    0.00   0.0  0
 1YH  CONST_17  H36  N32  C30  C28    0.00   0.0  0
 1YH  CONST_18  C9   N8   C6   C3   180.00   0.0  0
 1YH  CONST_19  C9   N8   C6   O7     0.00   0.0  0
 1YH  CONST_20  H14  N8   C6   C3     0.00   0.0  0
 1YH  Var_01    C14  C15  C16  C11   55.87  30.0  1
 1YH  Var_02    C14  C13  C12  C11  -55.61  30.0  1
 1YH  Var_03    C15  C14  C13  C12   55.01  30.0  1
 1YH  Var_04    C16  C15  C14  C13  -55.29  30.0  1
 1YH  Var_05    C25  C24  C23  C21   -3.37  30.0  1
 1YH  Var_06    C28  N19  C20  C21   45.98  30.0  1
 1YH  Var_07    C24  C25  N26  C21   42.55  30.0  1
 1YH  Var_08    C28  C27  N26  C21  -62.11  30.0  1
 1YH  Var_09    N26  C25  C24  C23  -22.96  30.0  1
 1YH  Var_10    O37  C36  C35  C33   61.89  30.0  1
 1YH  Var_11    C43  C38  O37  C36   12.48  30.0  1
 1YH  Var_12    H3   C1   N2   C3   178.97  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
 1YH  chir_01  C3   N2   C6   C5   positiv
 1YH  chir_02  C9   N8   C11  C17  negativ
 1YH  chir_03  C11  C16  C9   C12  negativ
 1YH  chir_04  C21  N26  C20  C23  negativ
 1YH  chir_05  C28  N19  C30  C27  positiv
 1YH  chir_06  C33  N32  C35  C43  positiv

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
 1YH  plan-1  C3   0.020
 1YH  plan-1  C6   0.020
 1YH  plan-1  O7   0.020
 1YH  plan-1  N8   0.020
 1YH  plan-1  C9   0.020
 1YH  plan-1  H14  0.020
 1YH  plan-2  C33  0.020
 1YH  plan-2  O37  0.020
 1YH  plan-2  C38  0.020
 1YH  plan-2  C39  0.020
 1YH  plan-2  C40  0.020
 1YH  plan-2  C41  0.020
 1YH  plan-2  C42  0.020
 1YH  plan-2  C43  0.020
 1YH  plan-2  H42  0.020
 1YH  plan-2  H43  0.020
 1YH  plan-2  H44  0.020
 1YH  plan-2  H45  0.020
 1YH  plan-3  C9   0.020
 1YH  plan-3  C17  0.020
 1YH  plan-3  O18  0.020
 1YH  plan-3  N19  0.020
 1YH  plan-3  C20  0.020
 1YH  plan-3  C28  0.020
 1YH  plan-4  C28  0.020
 1YH  plan-4  C30  0.020
 1YH  plan-4  O31  0.020
 1YH  plan-4  N32  0.020
 1YH  plan-4  C33  0.020
 1YH  plan-4  H36  0.020

