# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 11:42:26 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC3CCCCC3)C(=O)[C@H](C)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
 37Y  37Y  N-(morpholin-4-ylacetyl)-D-alanyl-N-[(2S,4R)-1-cyclohexyl-5-hydroxy-4-methyl-3-oxopentan-2-yl]-O-methyl-L-tyrosinamide  peptide  90  42  .  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_37Y
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
 37Y  C2   C  C     0   0.532  -4.4196  -1.6895   0.5015
 37Y  O3   O  O     0  -0.491  -4.4008  -2.2375   1.5927
 37Y  C4   C  CH2   0  -0.397  -5.3897  -2.0893  -0.5998
 37Y  N5   N  NT    0  -0.417  -6.6417  -2.5673  -0.0788
 37Y  O8   O  O2    0  -0.485  -9.4707  -2.7325   0.0728
 37Y  C6   C  CH2   0  -0.308  -7.4308  -1.5058   0.5220
 37Y  C10  C  CH2   0  -0.303  -7.4171  -3.2494  -1.0996
 37Y  C7   C  CH2   0  -0.188  -8.7266  -2.0704   1.0711
 37Y  C9   C  CH2   0  -0.191  -8.7118  -3.7706  -0.5076
 37Y  N1   N  NH1   0  -0.636  -3.5600  -0.7210   0.1496
 37Y  C11  C  CH1   0  -0.207  -2.4887  -0.2754   1.0030
 37Y  C12  C  CH3   0  -0.647  -2.9407   0.8186   1.9731
 37Y  C13  C  C     0   0.570  -1.3435   0.2208   0.1224
 37Y  O14  O  O     0  -0.478  -1.5026   0.4826  -1.0586
 37Y  N15  N  NH1   0  -0.633  -0.1753   0.3460   0.7699
 37Y  C16  C  CH1   0  -0.216   1.0268   0.8587   0.1718
 37Y  C17  C  CH2   0  -0.518   1.2943   2.3255   0.5747
 37Y  C18  C  CR6   0   0.125   0.1501   3.2252   0.2141
 37Y  C19  C  CR16  0  -0.272  -0.0246   3.6719  -1.0958
 37Y  C20  C  CR16  0  -0.330  -1.0947   4.4699  -1.4481
 37Y  C21  C  CR6   0   0.362  -2.0372   4.8455  -0.4869
 37Y  O22  O  O2    0  -0.473  -3.0511   5.6241  -0.9161
 37Y  C23  C  CH3   0  -0.435  -4.0213   6.0414   0.0222
 37Y  C24  C  CR16  0  -0.368  -1.8782   4.4116   0.8248
 37Y  C25  C  CR16  0  -0.294  -0.7910   3.6092   1.1569
 37Y  C26  C  C     0   0.575   2.2091   0.0100   0.6218
 37Y  O27  O  O     0  -0.476   2.2030  -0.5898   1.6851
 37Y  N28  N  NH1   0  -0.638   3.2635   0.0188  -0.2065
 37Y  C29  C  CH1   0  -0.190   4.5366  -0.5120   0.1998
 37Y  C30  C  CH2   0  -0.462   5.5262  -0.4825  -0.9690
 37Y  C41  C  CH1   0  -0.226   5.0968  -1.2912  -2.1954
 37Y  C42  C  CH2   0  -0.413   6.1999  -1.2318  -3.2539
 37Y  C43  C  CH2   0  -0.433   5.8494  -2.0363  -4.5011
 37Y  C44  C  CH2   0  -0.429   5.5213  -3.4832  -4.1500
 37Y  C45  C  CH2   0  -0.428   4.4155  -3.5523  -3.1036
 37Y  C46  C  CH2   0  -0.431   4.7614  -2.7429  -1.8572
 37Y  C31  C  C     0   0.427   5.1212   0.2836   1.3639
 37Y  O32  O  O     0  -0.385   4.7954   1.4284   1.5689
 37Y  C37  C  CH1   0  -0.412   6.1150  -0.4540   2.2290
 37Y  C38  C  CH3   0  -0.652   5.3317  -1.2466   3.2844
 37Y  C39  C  CH2   0  -0.120   7.1228   0.5004   2.8521
 37Y  O40  O  OH1   0  -0.671   8.0769  -0.2634   3.5537
 37Y  H1   H  HCH2  0   0.224  -5.5178  -1.2605  -1.3157
 37Y  H2   H  HCH2  0   0.281  -4.9088  -2.9006  -1.1573
 37Y  H4   H  HCH2  0   0.245  -6.8783  -1.0507   1.3465
 37Y  H5   H  HCH2  0   0.201  -7.6511  -0.7048  -0.2048
 37Y  H6   H  HCH2  0   0.200  -7.6454  -2.5898  -1.9545
 37Y  H7   H  HCH2  0   0.245  -6.8413  -4.0928  -1.4886
 37Y  H8   H  HCH2  0   0.238  -9.3481  -1.2647   1.4645
 37Y  H9   H  HCH2  0   0.201  -8.4994  -2.7580   1.8981
 37Y  H10  H  HCH2  0   0.201  -8.4855  -4.5434   0.2407
 37Y  H11  H  HCH2  0   0.238  -9.3221  -4.2270  -1.2882
 37Y  H12  H  HNH1  0   0.398  -3.6307  -0.2971  -0.7632
 37Y  H13  H  HCH1  0   0.278  -2.1329  -1.1309   1.5821
 37Y  H14  H  HCH3  0   0.238  -3.2405   1.7190   1.4369
 37Y  H15  H  HCH3  0   0.251  -3.7868   0.4612   2.5579
 37Y  H16  H  HCH3  0   0.233  -2.1444   1.0838   2.6682
 37Y  H17  H  HNH1  0   0.401  -0.1247   0.0846   1.7431
 37Y  H18  H  HCH1  0   0.292   0.9176   0.7983  -0.9127
 37Y  H19  H  HCH2  0   0.262   1.4805   2.3651   1.6510
 37Y  H20  H  HCH2  0   0.262   2.2122   2.6598   0.0853
 37Y  H21  H  HCR6  0   0.244   0.6939   3.3931  -1.8585
 37Y  H27  H  HCR6  0   0.247  -0.6835   3.2818   2.1842
 37Y  H22  H  HCR6  0   0.258  -1.2102   4.8112  -2.4696
 37Y  H26  H  HCR6  0   0.275  -2.5814   4.6836   1.6006
 37Y  H23  H  HCH3  0   0.258  -4.7366   6.6530  -0.5221
 37Y  H24  H  HCH3  0   0.226  -4.5520   5.1956   0.4681
 37Y  H25  H  HCH3  0   0.227  -3.5840   6.6433   0.8234
 37Y  H28  H  HNH1  0   0.408   3.2295   0.5935  -1.0347
 37Y  H29  H  HCH1  0   0.280   4.4127  -1.5480   0.5300
 37Y  H30  H  HCH2  0   0.253   5.7021   0.5578  -1.2629
 37Y  H31  H  HCH2  0   0.252   6.4868  -0.8673  -0.6139
 37Y  H32  H  HCH1  0   0.218   4.1985  -0.8306  -2.6288
 37Y  H33  H  HCH2  0   0.228   6.4015  -0.1906  -3.5215
 37Y  H34  H  HCH2  0   0.208   7.1277  -1.6252  -2.8208
 37Y  H35  H  HCH2  0   0.209   4.9870  -1.5793  -4.9989
 37Y  H36  H  HCH2  0   0.227   6.6759  -1.9944  -5.2145
 37Y  H37  H  HCH2  0   0.226   5.2282  -4.0347  -5.0470
 37Y  H38  H  HCH2  0   0.208   6.4208  -3.9756  -3.7631
 37Y  H39  H  HCH2  0   0.210   3.4856  -3.1649  -3.5347
 37Y  H40  H  HCH2  0   0.227   4.2165  -4.5904  -2.8268
 37Y  H41  H  HCH2  0   0.210   5.6186  -3.1997  -1.3470
 37Y  H42  H  HCH2  0   0.233   3.9227  -2.7896  -1.1575
 37Y  H45  H  HCH1  0   0.260   6.6512  -1.1712   1.5969
 37Y  H46  H  HCH3  0   0.243   4.6159  -1.9274   2.8255
 37Y  H47  H  HCH3  0   0.249   6.0129  -1.8404   3.8904
 37Y  H48  H  HCH3  0   0.230   4.7811  -0.5747   3.9435
 37Y  H49  H  HCH2  0   0.207   7.5968   1.0991   2.0633
 37Y  H50  H  HCH2  0   0.200   6.5999   1.1995   3.5157
 37Y  H51  H  HOH1  0   0.456   8.6646   0.3415   4.0149

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
 37Y  C31  C37  single    1.510  0.020  1.510
 37Y  C31  O32  double    1.208  0.020  1.208
 37Y  C31  C29  single    1.526  0.020  1.526
 37Y  C37  C38  single    1.535  0.020  1.535
 37Y  C37  C39  single    1.521  0.020  1.521
 37Y  O40  C39  single    1.409  0.020  1.409
 37Y  C30  C29  single    1.532  0.020  1.532
 37Y  C30  C41  single    1.531  0.020  1.531
 37Y  C42  C41  single    1.530  0.020  1.530
 37Y  C42  C43  single    1.525  0.020  1.525
 37Y  C29  N28  single    1.438  0.020  1.438
 37Y  C41  C46  single    1.528  0.020  1.528
 37Y  C43  C44  single    1.525  0.020  1.525
 37Y  C46  C45  single    1.526  0.020  1.526
 37Y  C44  C45  single    1.524  0.020  1.524
 37Y  N28  C26  single    1.341  0.020  1.341
 37Y  C26  O27  double    1.221  0.020  1.221
 37Y  C26  C16  single    1.523  0.020  1.523
 37Y  C17  C16  single    1.544  0.020  1.544
 37Y  C17  C18  single    1.500  0.020  1.500
 37Y  C16  N15  single    1.437  0.020  1.437
 37Y  C19  C18  aromatic  1.395  0.020  1.395
 37Y  C19  C20  aromatic  1.381  0.020  1.381
 37Y  C18  C25  aromatic  1.386  0.020  1.386
 37Y  N15  C13  single    1.342  0.020  1.342
 37Y  C7   C6   single    1.516  0.020  1.516
 37Y  C7   O8   single    1.410  0.020  1.410
 37Y  C6   N5   single    1.453  0.020  1.453
 37Y  C20  C21  aromatic  1.398  0.020  1.398
 37Y  O8   C9   single    1.411  0.020  1.411
 37Y  O14  C13  double    1.220  0.020  1.220
 37Y  C13  C11  single    1.528  0.020  1.528
 37Y  C25  C24  aromatic  1.391  0.020  1.391
 37Y  O3   C2   double    1.221  0.020  1.221
 37Y  N5   C10  single    1.452  0.020  1.452
 37Y  N5   C4   single    1.438  0.020  1.438
 37Y  C2   C4   single    1.521  0.020  1.521
 37Y  C2   N1   single    1.342  0.020  1.342
 37Y  C21  C24  aromatic  1.391  0.020  1.391
 37Y  C21  O22  single    1.349  0.020  1.349
 37Y  C9   C10  single    1.516  0.020  1.516
 37Y  C11  N1   single    1.440  0.020  1.440
 37Y  C11  C12  single    1.530  0.020  1.530
 37Y  O22  C23  single    1.413  0.020  1.413
 37Y  C4   H1   single    0.970  0.020  1.090
 37Y  C4   H2   single    0.970  0.020  1.090
 37Y  C6   H4   single    0.970  0.020  1.090
 37Y  C6   H5   single    0.970  0.020  1.090
 37Y  C10  H6   single    0.970  0.020  1.090
 37Y  C10  H7   single    0.970  0.020  1.090
 37Y  C7   H8   single    0.970  0.020  1.090
 37Y  C7   H9   single    0.970  0.020  1.090
 37Y  C9   H10  single    0.970  0.020  1.090
 37Y  C9   H11  single    0.970  0.020  1.090
 37Y  N1   H12  single    0.860  0.020  1.020
 37Y  C11  H13  single    0.970  0.020  1.090
 37Y  C12  H14  single    0.970  0.020  1.090
 37Y  C12  H15  single    0.970  0.020  1.090
 37Y  C12  H16  single    0.970  0.020  1.090
 37Y  N15  H17  single    0.860  0.020  1.020
 37Y  C16  H18  single    0.970  0.020  1.090
 37Y  C17  H19  single    0.970  0.020  1.090
 37Y  C17  H20  single    0.970  0.020  1.090
 37Y  C19  H21  single    0.930  0.020  1.080
 37Y  C20  H22  single    0.930  0.020  1.080
 37Y  C23  H23  single    0.970  0.020  1.090
 37Y  C23  H24  single    0.970  0.020  1.090
 37Y  C23  H25  single    0.970  0.020  1.090
 37Y  C24  H26  single    0.930  0.020  1.080
 37Y  C25  H27  single    0.930  0.020  1.080
 37Y  N28  H28  single    0.860  0.020  1.020
 37Y  C29  H29  single    0.970  0.020  1.090
 37Y  C30  H30  single    0.970  0.020  1.090
 37Y  C30  H31  single    0.970  0.020  1.090
 37Y  C41  H32  single    0.970  0.020  1.090
 37Y  C42  H33  single    0.970  0.020  1.090
 37Y  C42  H34  single    0.970  0.020  1.090
 37Y  C43  H35  single    0.970  0.020  1.090
 37Y  C43  H36  single    0.970  0.020  1.090
 37Y  C44  H37  single    0.970  0.020  1.090
 37Y  C44  H38  single    0.970  0.020  1.090
 37Y  C45  H39  single    0.970  0.020  1.090
 37Y  C45  H40  single    0.970  0.020  1.090
 37Y  C46  H41  single    0.970  0.020  1.090
 37Y  C46  H42  single    0.970  0.020  1.090
 37Y  C37  H45  single    0.970  0.020  1.090
 37Y  C38  H46  single    0.970  0.020  1.090
 37Y  C38  H47  single    0.970  0.020  1.090
 37Y  C38  H48  single    0.970  0.020  1.090
 37Y  C39  H49  single    0.970  0.020  1.090
 37Y  C39  H50  single    0.970  0.020  1.090
 37Y  O40  H51  single    0.850  0.020  0.980

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
 37Y  N1   C2   C4   114.10  3.000
 37Y  N1   C2   O3   123.26  3.000
 37Y  C4   C2   O3   122.60  3.000
 37Y  H2   C4   H1   106.09  3.000
 37Y  H2   C4   N5   108.69  3.000
 37Y  H1   C4   N5   112.58  3.000
 37Y  H2   C4   C2   106.45  3.000
 37Y  H1   C4   C2   110.28  3.000
 37Y  N5   C4   C2   112.36  3.000
 37Y  C10  N5   C6   110.11  3.000
 37Y  C10  N5   C4   111.50  3.000
 37Y  C6   N5   C4   112.33  3.000
 37Y  C9   O8   C7   110.66  3.000
 37Y  H5   C6   H4   107.21  3.000
 37Y  H5   C6   C7   109.76  3.000
 37Y  H4   C6   C7   108.31  3.000
 37Y  H5   C6   N5   111.49  3.000
 37Y  H4   C6   N5   110.00  3.000
 37Y  C7   C6   N5   109.99  3.000
 37Y  H7   C10  H6   107.13  3.000
 37Y  H7   C10  C9   108.88  3.000
 37Y  H6   C10  C9   109.35  3.000
 37Y  H7   C10  N5   109.35  3.000
 37Y  H6   C10  N5   111.98  3.000
 37Y  C9   C10  N5   110.06  3.000
 37Y  H9   C7   H8   107.97  3.000
 37Y  H9   C7   C6   109.19  3.000
 37Y  H8   C7   C6   110.03  3.000
 37Y  H9   C7   O8   110.36  3.000
 37Y  H8   C7   O8   107.54  3.000
 37Y  C6   C7   O8   111.68  3.000
 37Y  H11  C9   H10  107.95  3.000
 37Y  H11  C9   C10  110.01  3.000
 37Y  H10  C9   C10  109.37  3.000
 37Y  H11  C9   O8   107.53  3.000
 37Y  H10  C9   O8   110.36  3.000
 37Y  C10  C9   O8   111.54  3.000
 37Y  H12  N1   C11  117.27  3.000
 37Y  H12  N1   C2   119.71  3.000
 37Y  C11  N1   C2   122.98  3.000
 37Y  H13  C11  C13  108.40  3.000
 37Y  H13  C11  C12  108.66  3.000
 37Y  C13  C11  C12  110.77  3.000
 37Y  H13  C11  N1   108.30  3.000
 37Y  C12  C11  N1   112.15  3.000
 37Y  C13  C11  N1   108.46  3.000
 37Y  H16  C12  H15  107.76  3.000
 37Y  H16  C12  H14  108.29  3.000
 37Y  H15  C12  H14  108.76  3.000
 37Y  H16  C12  C11  111.26  3.000
 37Y  H15  C12  C11  109.59  3.000
 37Y  H14  C12  C11  111.09  3.000
 37Y  N15  C13  O14  124.11  3.000
 37Y  O14  C13  C11  122.00  3.000
 37Y  N15  C13  C11  113.89  3.000
 37Y  H17  N15  C16  116.87  3.000
 37Y  H17  N15  C13  119.02  3.000
 37Y  C16  N15  C13  124.11  3.000
 37Y  H18  C16  C26  109.89  3.000
 37Y  H18  C16  C17  109.21  3.000
 37Y  C26  C16  C17  108.52  3.000
 37Y  H18  C16  N15  108.06  3.000
 37Y  C17  C16  N15  112.03  3.000
 37Y  C26  C16  N15  109.11  3.000
 37Y  H20  C17  H19  106.67  3.000
 37Y  H20  C17  C18  110.47  3.000
 37Y  H19  C17  C18  110.19  3.000
 37Y  H20  C17  C16  108.62  3.000
 37Y  H19  C17  C16  108.71  3.000
 37Y  C18  C17  C16  112.02  3.000
 37Y  C25  C18  C19  117.70  3.000
 37Y  C25  C18  C17  121.37  3.000
 37Y  C19  C18  C17  120.90  3.000
 37Y  H21  C19  C20  118.87  3.000
 37Y  H21  C19  C18  119.68  3.000
 37Y  C20  C19  C18  121.45  3.000
 37Y  H22  C20  C21  119.47  3.000
 37Y  H22  C20  C19  120.36  3.000
 37Y  C21  C20  C19  120.17  3.000
 37Y  C24  C21  O22  124.49  3.000
 37Y  O22  C21  C20  116.32  3.000
 37Y  C24  C21  C20  119.19  3.000
 37Y  C23  O22  C21  118.39  3.000
 37Y  H25  C23  H24  108.73  3.000
 37Y  H25  C23  H23  108.68  3.000
 37Y  H24  C23  H23  108.66  3.000
 37Y  H25  C23  O22  112.00  3.000
 37Y  H24  C23  O22  112.07  3.000
 37Y  H23  C23  O22  106.58  3.000
 37Y  H26  C24  C25  118.80  3.000
 37Y  H26  C24  C21  121.58  3.000
 37Y  C25  C24  C21  119.62  3.000
 37Y  H27  C25  C24  118.55  3.000
 37Y  H27  C25  C18  119.59  3.000
 37Y  C24  C25  C18  121.86  3.000
 37Y  N28  C26  O27  123.04  3.000
 37Y  O27  C26  C16  121.81  3.000
 37Y  N28  C26  C16  115.10  3.000
 37Y  H28  N28  C29  118.18  3.000
 37Y  H28  N28  C26  118.97  3.000
 37Y  C29  N28  C26  121.28  3.000
 37Y  H29  C29  C31  107.86  3.000
 37Y  H29  C29  C30  108.76  3.000
 37Y  C31  C29  C30  108.94  3.000
 37Y  H29  C29  N28  109.54  3.000
 37Y  C30  C29  N28  110.44  3.000
 37Y  C31  C29  N28  111.23  3.000
 37Y  H31  C30  H30  106.27  3.000
 37Y  H31  C30  C41  108.70  3.000
 37Y  H30  C30  C41  109.38  3.000
 37Y  H31  C30  C29  108.23  3.000
 37Y  H30  C30  C29  109.08  3.000
 37Y  C41  C30  C29  114.84  3.000
 37Y  H32  C41  C46  107.83  3.000
 37Y  H32  C41  C42  107.47  3.000
 37Y  C46  C41  C42  110.39  3.000
 37Y  H32  C41  C30  108.90  3.000
 37Y  C46  C41  C30  112.72  3.000
 37Y  C42  C41  C30  109.37  3.000
 37Y  H34  C42  H33  106.38  3.000
 37Y  H34  C42  C43  109.15  3.000
 37Y  H33  C42  C43  110.15  3.000
 37Y  H34  C42  C41  108.83  3.000
 37Y  H33  C42  C41  109.83  3.000
 37Y  C43  C42  C41  112.31  3.000
 37Y  H36  C43  H35  106.43  3.000
 37Y  H36  C43  C44  110.45  3.000
 37Y  H35  C43  C44  109.34  3.000
 37Y  H36  C43  C42  109.87  3.000
 37Y  H35  C43  C42  109.42  3.000
 37Y  C44  C43  C42  111.21  3.000
 37Y  H38  C44  H37  106.45  3.000
 37Y  H38  C44  C45  109.43  3.000
 37Y  H37  C44  C45  110.24  3.000
 37Y  H38  C44  C43  109.34  3.000
 37Y  H37  C44  C43  110.34  3.000
 37Y  C45  C44  C43  110.93  3.000
 37Y  H40  C45  H39  106.32  3.000
 37Y  H40  C45  C46  109.77  3.000
 37Y  H39  C45  C46  109.04  3.000
 37Y  H40  C45  C44  110.44  3.000
 37Y  H39  C45  C44  109.24  3.000
 37Y  C46  C45  C44  111.86  3.000
 37Y  H42  C46  H41  106.50  3.000
 37Y  H42  C46  C45  109.04  3.000
 37Y  H41  C46  C45  109.64  3.000
 37Y  H42  C46  C41  110.53  3.000
 37Y  H41  C46  C41  109.09  3.000
 37Y  C45  C46  C41  111.90  3.000
 37Y  C37  C31  O32  122.91  3.000
 37Y  O32  C31  C29  121.34  3.000
 37Y  C37  C31  C29  115.74  3.000
 37Y  H45  C37  C39  108.82  3.000
 37Y  H45  C37  C38  107.96  3.000
 37Y  C39  C37  C38  112.36  3.000
 37Y  H45  C37  C31  108.13  3.000
 37Y  C39  C37  C31  111.35  3.000
 37Y  C38  C37  C31  108.08  3.000
 37Y  H48  C38  H47  108.40  3.000
 37Y  H48  C38  H46  107.94  3.000
 37Y  H47  C38  H46  107.76  3.000
 37Y  H48  C38  C37  110.80  3.000
 37Y  H47  C38  C37  110.20  3.000
 37Y  H46  C38  C37  111.62  3.000
 37Y  H50  C39  H49  107.04  3.000
 37Y  H50  C39  O40  111.53  3.000
 37Y  H49  C39  O40  111.16  3.000
 37Y  H50  C39  C37  109.38  3.000
 37Y  H49  C39  C37  109.50  3.000
 37Y  O40  C39  C37  108.20  3.000
 37Y  H51  O40  C39  108.17  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
 37Y  CONST_01  C21  C20  C19  C18    0.00   0.0  0
 37Y  CONST_02  C21  C24  C25  C18    0.00   0.0  0
 37Y  CONST_03  C24  C25  C18  C19    0.00   0.0  0
 37Y  CONST_04  C24  C21  C20  C19    0.00   0.0  0
 37Y  CONST_05  C25  C18  C19  C20    0.00   0.0  0
 37Y  CONST_06  C25  C24  C21  C20    0.00   0.0  0
 37Y  CONST_07  C20  C19  C18  C17  180.00   0.0  0
 37Y  CONST_08  C24  C25  C18  C17  180.00   0.0  0
 37Y  CONST_09  O22  C21  C20  C19  180.00   0.0  0
 37Y  CONST_10  C25  C24  C21  O22  180.00   0.0  0
 37Y  CONST_11  H22  C20  C19  C18  180.00   0.0  0
 37Y  CONST_12  H26  C24  C25  C18  180.00   0.0  0
 37Y  CONST_13  H27  C25  C18  C19  180.00   0.0  0
 37Y  CONST_14  H21  C19  C20  C21  180.00   0.0  0
 37Y  CONST_15  C11  N1   C2   O3     0.00   0.0  0
 37Y  CONST_16  C11  N1   C2   C4   180.00   0.0  0
 37Y  CONST_17  C16  N15  C13  C11  180.00   0.0  0
 37Y  CONST_18  C16  N15  C13  O14    0.00   0.0  0
 37Y  CONST_19  C29  N28  C26  C16  180.00   0.0  0
 37Y  CONST_20  C29  N28  C26  O27    0.00   0.0  0
 37Y  CONST_21  H12  N1   C2   O3   180.00   0.0  0
 37Y  CONST_22  H17  N15  C13  C11    0.00   0.0  0
 37Y  CONST_23  H28  N28  C26  C16    0.00   0.0  0
 37Y  Var_01    O8   C7   C6   N5   -57.01  30.0  1
 37Y  Var_02    O8   C9   C10  N5    57.19  30.0  1
 37Y  Var_03    C9   C10  N5   C6   -56.09  30.0  1
 37Y  Var_04    C7   C6   N5   C10   55.94  30.0  1
 37Y  Var_05    C44  C43  C42  C41  -55.49  30.0  1
 37Y  Var_06    C44  C45  C46  C41   55.05  30.0  1
 37Y  Var_07    C45  C44  C43  C42   54.95  30.0  1
 37Y  Var_08    C46  C45  C44  C43  -55.01  30.0  1
 37Y  Var_09    C6   N5   C4   C2    70.22  30.0  3
 37Y  Var_10    C19  C18  C17  C16  -78.76  30.0  2
 37Y  Var_11    C24  C21  O22  C23    0.38  30.0  2
 37Y  Var_12    N5   C4   C2   O3    31.47  30.0  3
 37Y  Var_13    H23  C23  O22  C21  179.84  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
 37Y  chir_01  C11  C13  N1   C12  positiv
 37Y  chir_02  C16  N15  C17  C26  negativ
 37Y  chir_03  C29  N28  C31  C30  positiv
 37Y  chir_04  C41  C30  C42  C46  negativ
 37Y  chir_05  C37  C31  C38  C39  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
 37Y  plan-1  C17  0.020
 37Y  plan-1  C18  0.020
 37Y  plan-1  C19  0.020
 37Y  plan-1  C20  0.020
 37Y  plan-1  C21  0.020
 37Y  plan-1  O22  0.020
 37Y  plan-1  C24  0.020
 37Y  plan-1  C25  0.020
 37Y  plan-1  H21  0.020
 37Y  plan-1  H27  0.020
 37Y  plan-1  H22  0.020
 37Y  plan-1  H26  0.020
 37Y  plan-2  C11  0.020
 37Y  plan-2  C13  0.020
 37Y  plan-2  O14  0.020
 37Y  plan-2  N15  0.020
 37Y  plan-2  C16  0.020
 37Y  plan-2  H17  0.020
 37Y  plan-3  C16  0.020
 37Y  plan-3  C26  0.020
 37Y  plan-3  O27  0.020
 37Y  plan-3  N28  0.020
 37Y  plan-3  C29  0.020
 37Y  plan-3  H28  0.020
 37Y  plan-4  C2   0.020
 37Y  plan-4  O3   0.020
 37Y  plan-4  C4   0.020
 37Y  plan-4  N1   0.020
 37Y  plan-4  C11  0.020
 37Y  plan-4  H12  0.020
 37Y  plan-5  C29  0.020
 37Y  plan-5  C31  0.020
 37Y  plan-5  O32  0.020
 37Y  plan-5  C37  0.020

