# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:27:00 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2cccc3ccccc23
#
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
 7HY  7HY  N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-N-[(naphthalen-1-yl)methyl]-L-alaninamide  ligand  77  39  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7HY
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
 7HY  C30  C  C     0   0.577   2.9413  -0.8805   0.1653
 7HY  O39  O  O     0  -0.497   1.9982  -1.4131   0.7350
 7HY  C31  C  CH2   0  -0.574   4.2156  -1.6203  -0.1762
 7HY  C32  C  CH2   0  -0.506   4.5766  -2.6787   0.8646
 7HY  C33  C  CR6   0   0.126   5.8308  -3.4131   0.4793
 7HY  C34  C  CR16  0  -0.311   5.7656  -4.5990  -0.2484
 7HY  C35  C  CR16  0  -0.240   6.9226  -5.2604  -0.6397
 7HY  C36  C  CR16  0  -0.273   8.1674  -4.7414  -0.3084
 7HY  C37  C  CR16  0  -0.240   8.2453  -3.5581   0.4151
 7HY  C38  C  CR16  0  -0.307   7.0855  -2.9013   0.8043
 7HY  C02  C  C     0   0.568   0.5166   0.5718  -0.6862
 7HY  C20  C  CH1   0  -0.158   1.7273   1.2148  -0.0055
 7HY  C21  C  CH2   0  -0.646   1.9254   2.5963  -0.6192
 7HY  C22  C  C     0   0.583   2.9211   3.4499   0.1520
 7HY  N23  N  NT    0  -0.448   3.1701   4.6811  -0.3334
 7HY  C26  C  CH2   0  -0.336   2.5569   5.2263  -1.5353
 7HY  C27  C  CH3   0  -0.654   1.2960   6.0269  -1.2483
 7HY  C24  C  CH2   0  -0.317   4.0854   5.5585   0.3839
 7HY  C25  C  CH3   0  -0.655   5.5330   5.3664  -0.0398
 7HY  O28  O  O     0  -0.499   3.4496   3.0303   1.1740
 7HY  N29  N  NH1   0  -0.641   2.8983   0.4047  -0.2188
 7HY  N03  N  NH1   0  -0.637  -0.6187   0.6392   0.0214
 7HY  C04  C  CH1   0  -0.200  -1.8650   0.0922  -0.4531
 7HY  C05  C  C     0   0.559  -3.0056   0.7667   0.2985
 7HY  O18  O  O     0  -0.496  -2.8662   1.1612   1.4480
 7HY  C19  C  CH3   0  -0.648  -1.9513  -1.4219  -0.2369
 7HY  C11  C  CR16  0  -0.325  -8.5567  -1.5276  -0.8078
 7HY  C10  C  CR16  0  -0.247  -8.5021  -0.2985  -1.3993
 7HY  C12  C  CR66  0   0.112  -7.5964  -1.9003   0.1632
 7HY  C14  C  CR16  0  -0.327  -5.6332  -1.3836   1.5075
 7HY  C13  C  CR66  0   0.101  -6.5677  -0.9869   0.5198
 7HY  C15  C  CR16  0  -0.248  -5.7098  -2.6178   2.0955
 7HY  N06  N  NH1   0  -0.618  -4.1596   0.8154  -0.3771
 7HY  C07  C  CH2   0  -0.394  -5.4218   1.2684   0.1742
 7HY  C08  C  CR6   0   0.078  -6.5224   0.2849  -0.1231
 7HY  C09  C  CR16  0  -0.320  -7.4759   0.6047  -1.0542
 7HY  C16  C  CR16  0  -0.261  -6.7236  -3.5249   1.7297
 7HY  C17  C  CR16  0  -0.309  -7.6474  -3.1691   0.7862
 7HY  H30  H  HCH2  0   0.279   4.0694  -2.0978  -1.1507
 7HY  H31  H  HCH2  0   0.262   5.0429  -0.9177  -0.3021
 7HY  H33  H  HCH2  0   0.252   4.7100  -2.2002   1.8377
 7HY  H32  H  HCH2  0   0.252   3.7511  -3.3842   0.9683
 7HY  H34  H  HCR6  0   0.247   4.7973  -5.0122  -0.5070
 7HY  H35  H  HCR6  0   0.253   6.8509  -6.1832  -1.2014
 7HY  H36  H  HCR6  0   0.253   9.0709  -5.2571  -0.6074
 7HY  H37  H  HCR6  0   0.253   9.2112  -3.1461   0.6781
 7HY  H38  H  HCR6  0   0.246   7.1562  -1.9809   1.3732
 7HY  H16  H  HCH1  0   0.274   1.5374   1.3192   1.0668
 7HY  H17  H  HCH2  0   0.291   2.2359   2.4818  -1.6613
 7HY  H18  H  HCH2  0   0.302   0.9643   3.1180  -0.6497
 7HY  H24  H  HCH2  0   0.261   3.2970   5.8634  -2.0229
 7HY  H25  H  HCH2  0   0.260   2.3457   4.4290  -2.2454
 7HY  H26  H  HCH3  0   0.236   0.8906   6.4362  -2.1735
 7HY  H27  H  HCH3  0   0.230   0.5255   5.4066  -0.7890
 7HY  H28  H  HCH3  0   0.232   1.5024   6.8603  -0.5761
 7HY  H19  H  HCH2  0   0.246   3.7731   6.5870   0.1937
 7HY  H20  H  HCH2  0   0.249   3.9780   5.3968   1.4555
 7HY  H21  H  HCH3  0   0.231   5.8752   4.3545   0.1759
 7HY  H22  H  HCH3  0   0.226   5.6614   5.5501  -1.1073
 7HY  H23  H  HCH3  0   0.232   6.1789   6.0627   0.4958
 7HY  H29  H  HNH1  0   0.403   3.6988   0.8115  -0.6738
 7HY  H7   H  HNH1  0   0.399  -0.5834   0.9305   0.9867
 7HY  H8   H  HCH1  0   0.277  -1.9518   0.3056  -1.5207
 7HY  H13  H  HCH3  0   0.235  -1.8739  -1.6655   0.8230
 7HY  H14  H  HCH3  0   0.238  -2.8958  -1.8174  -0.6115
 7HY  H15  H  HCH3  0   0.253  -1.1397  -1.9198  -0.7648
 7HY  H1   H  HCR6  0   0.259  -9.2387  -0.0129  -2.1387
 7HY  H3   H  HCR6  0   0.245  -4.8501  -0.7070   1.8228
 7HY  H4   H  HCR6  0   0.260  -4.9853  -2.8987   2.8488
 7HY  H10  H  HCH2  0   0.271  -5.2948   1.4178   1.2460
 7HY  H11  H  HCH2  0   0.277  -5.6819   2.2408  -0.2488
 7HY  H12  H  HCR6  0   0.257  -7.4398   1.5715  -1.5423
 7HY  H5   H  HCR6  0   0.259  -6.7701  -4.4985   2.1994
 7HY  H6   H  HCR6  0   0.256  -8.4339  -3.8581   0.5021
 7HY  H9   H  HNH1  0   0.406  -4.1663   0.5140  -1.3390
 7HY  H2   H  HCR6  0   0.257  -9.3343  -2.2338  -1.0729
 7HY  O01  O  O     0  -0.493   0.5891   0.1119  -1.8138

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
 7HY  C10  C11  aromatic  1.365  0.020  1.365
 7HY  C10  C09  aromatic  1.410  0.020  1.410
 7HY  C11  C12  aromatic  1.416  0.020  1.416
 7HY  C09  C08  aromatic  1.371  0.020  1.371
 7HY  C12  C17  aromatic  1.414  0.020  1.414
 7HY  C12  C13  aromatic  1.421  0.020  1.421
 7HY  C08  C13  aromatic  1.426  0.020  1.426
 7HY  C08  C07  single    1.506  0.020  1.506
 7HY  C17  C16  aromatic  1.368  0.020  1.368
 7HY  C13  C14  aromatic  1.416  0.020  1.416
 7HY  C07  N06  single    1.450  0.020  1.450
 7HY  N06  C05  single    1.338  0.020  1.338
 7HY  C16  C15  aromatic  1.409  0.020  1.409
 7HY  C14  C15  aromatic  1.369  0.020  1.369
 7HY  C05  C04  single    1.523  0.020  1.523
 7HY  C05  O18  double    1.223  0.020  1.223
 7HY  C04  C19  single    1.532  0.020  1.532
 7HY  C04  N03  single    1.441  0.020  1.441
 7HY  O01  C02  double    1.220  0.020  1.220
 7HY  C27  C26  single    1.521  0.020  1.521
 7HY  N03  C02  single    1.339  0.020  1.339
 7HY  C02  C20  single    1.531  0.020  1.531
 7HY  C34  C35  aromatic  1.389  0.020  1.389
 7HY  C34  C33  aromatic  1.393  0.020  1.393
 7HY  C35  C36  aromatic  1.389  0.020  1.389
 7HY  C26  N23  single    1.455  0.020  1.455
 7HY  C21  C20  single    1.525  0.020  1.525
 7HY  C21  C22  single    1.521  0.020  1.521
 7HY  C32  C33  single    1.504  0.020  1.504
 7HY  C32  C31  single    1.528  0.020  1.528
 7HY  C20  N29  single    1.440  0.020  1.440
 7HY  C33  C38  aromatic  1.394  0.020  1.394
 7HY  N29  C30  single    1.342  0.020  1.342
 7HY  C36  C37  aromatic  1.389  0.020  1.389
 7HY  C30  O39  double    1.224  0.020  1.224
 7HY  C30  C31  single    1.512  0.020  1.512
 7HY  N23  C22  single    1.347  0.020  1.347
 7HY  N23  C24  single    1.457  0.020  1.457
 7HY  C22  O28  double    1.225  0.020  1.225
 7HY  C38  C37  aromatic  1.388  0.020  1.388
 7HY  C24  C25  single    1.521  0.020  1.521
 7HY  C10  H1   single    0.930  0.020  1.080
 7HY  C11  H2   single    0.930  0.020  1.080
 7HY  C14  H3   single    0.930  0.020  1.080
 7HY  C15  H4   single    0.930  0.020  1.080
 7HY  C16  H5   single    0.930  0.020  1.080
 7HY  C17  H6   single    0.930  0.020  1.080
 7HY  N03  H7   single    0.860  0.020  1.020
 7HY  C04  H8   single    0.970  0.020  1.090
 7HY  N06  H9   single    0.860  0.020  1.020
 7HY  C07  H10  single    0.970  0.020  1.090
 7HY  C07  H11  single    0.970  0.020  1.090
 7HY  C09  H12  single    0.930  0.020  1.080
 7HY  C19  H13  single    0.970  0.020  1.090
 7HY  C19  H14  single    0.970  0.020  1.090
 7HY  C19  H15  single    0.970  0.020  1.090
 7HY  C20  H16  single    0.970  0.020  1.090
 7HY  C21  H17  single    0.970  0.020  1.090
 7HY  C21  H18  single    0.970  0.020  1.090
 7HY  C24  H19  single    0.970  0.020  1.090
 7HY  C24  H20  single    0.970  0.020  1.090
 7HY  C25  H21  single    0.970  0.020  1.090
 7HY  C25  H22  single    0.970  0.020  1.090
 7HY  C25  H23  single    0.970  0.020  1.090
 7HY  C26  H24  single    0.970  0.020  1.090
 7HY  C26  H25  single    0.970  0.020  1.090
 7HY  C27  H26  single    0.970  0.020  1.090
 7HY  C27  H27  single    0.970  0.020  1.090
 7HY  C27  H28  single    0.970  0.020  1.090
 7HY  N29  H29  single    0.860  0.020  1.020
 7HY  C31  H30  single    0.970  0.020  1.090
 7HY  C31  H31  single    0.970  0.020  1.090
 7HY  C32  H32  single    0.970  0.020  1.090
 7HY  C32  H33  single    0.970  0.020  1.090
 7HY  C34  H34  single    0.930  0.020  1.080
 7HY  C35  H35  single    0.930  0.020  1.080
 7HY  C36  H36  single    0.930  0.020  1.080
 7HY  C37  H37  single    0.930  0.020  1.080
 7HY  C38  H38  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
 7HY  N29  C30  C31  115.52  3.000
 7HY  C31  C30  O39  122.79  3.000
 7HY  N29  C30  O39  121.69  3.000
 7HY  H31  C31  H30  106.19  3.000
 7HY  H31  C31  C32  110.18  3.000
 7HY  H30  C31  C32  109.62  3.000
 7HY  H31  C31  C30  110.45  3.000
 7HY  H30  C31  C30  107.57  3.000
 7HY  C32  C31  C30  112.59  3.000
 7HY  H32  C32  H33  106.91  3.000
 7HY  H33  C32  C33  109.90  3.000
 7HY  H32  C32  C33  109.86  3.000
 7HY  H33  C32  C31  109.41  3.000
 7HY  H32  C32  C31  109.51  3.000
 7HY  C33  C32  C31  111.16  3.000
 7HY  C38  C33  C34  118.46  3.000
 7HY  C38  C33  C32  120.79  3.000
 7HY  C34  C33  C32  120.71  3.000
 7HY  H34  C34  C35  119.69  3.000
 7HY  H34  C34  C33  119.40  3.000
 7HY  C35  C34  C33  120.91  3.000
 7HY  H35  C35  C36  120.11  3.000
 7HY  H35  C35  C34  119.79  3.000
 7HY  C36  C35  C34  120.10  3.000
 7HY  H36  C36  C37  120.19  3.000
 7HY  H36  C36  C35  120.28  3.000
 7HY  C37  C36  C35  119.52  3.000
 7HY  H37  C37  C38  119.82  3.000
 7HY  H37  C37  C36  120.04  3.000
 7HY  C38  C37  C36  120.14  3.000
 7HY  H38  C38  C37  119.61  3.000
 7HY  H38  C38  C33  119.52  3.000
 7HY  C37  C38  C33  120.86  3.000
 7HY  N03  C02  C20  114.47  3.000
 7HY  C20  C02  O01  121.50  3.000
 7HY  N03  C02  O01  123.90  3.000
 7HY  H16  C20  N29  109.88  3.000
 7HY  H16  C20  C21  109.31  3.000
 7HY  N29  C20  C21  110.15  3.000
 7HY  H16  C20  C02  109.80  3.000
 7HY  N29  C20  C02  109.94  3.000
 7HY  C21  C20  C02  107.72  3.000
 7HY  H18  C21  H17  105.83  3.000
 7HY  H18  C21  C22  108.75  3.000
 7HY  H17  C21  C22  110.86  3.000
 7HY  H18  C21  C20  109.21  3.000
 7HY  H17  C21  C20  109.01  3.000
 7HY  C22  C21  C20  112.92  3.000
 7HY  O28  C22  N23  122.29  3.000
 7HY  O28  C22  C21  120.88  3.000
 7HY  N23  C22  C21  116.82  3.000
 7HY  C24  N23  C26  116.47  3.000
 7HY  C24  N23  C22  119.30  3.000
 7HY  C26  N23  C22  124.22  3.000
 7HY  H25  C26  H24  105.53  3.000
 7HY  H25  C26  C27  110.36  3.000
 7HY  H24  C26  C27  109.83  3.000
 7HY  H25  C26  N23  110.25  3.000
 7HY  H24  C26  N23  107.57  3.000
 7HY  C27  C26  N23  113.00  3.000
 7HY  H28  C27  H27  107.99  3.000
 7HY  H28  C27  H26  107.86  3.000
 7HY  H27  C27  H26  107.96  3.000
 7HY  H28  C27  C26  111.21  3.000
 7HY  H27  C27  C26  111.45  3.000
 7HY  H26  C27  C26  110.23  3.000
 7HY  H20  C24  H19  106.45  3.000
 7HY  H20  C24  C25  110.45  3.000
 7HY  H19  C24  C25  110.05  3.000
 7HY  H20  C24  N23  109.46  3.000
 7HY  H19  C24  N23  107.57  3.000
 7HY  C25  C24  N23  112.64  3.000
 7HY  H23  C25  H22  107.67  3.000
 7HY  H23  C25  H21  108.04  3.000
 7HY  H22  C25  H21  108.24  3.000
 7HY  H23  C25  C24  110.27  3.000
 7HY  H22  C25  C24  111.32  3.000
 7HY  H21  C25  C24  111.17  3.000
 7HY  H29  N29  C20  119.10  3.000
 7HY  H29  N29  C30  119.39  3.000
 7HY  C20  N29  C30  121.50  3.000
 7HY  H7   N03  C04  117.05  3.000
 7HY  H7   N03  C02  119.37  3.000
 7HY  C04  N03  C02  122.67  3.000
 7HY  H8   C04  C19  109.06  3.000
 7HY  H8   C04  C05  109.65  3.000
 7HY  C19  C04  C05  109.02  3.000
 7HY  H8   C04  N03  108.44  3.000
 7HY  C19  C04  N03  112.17  3.000
 7HY  C05  C04  N03  108.48  3.000
 7HY  N06  C05  O18  124.13  3.000
 7HY  O18  C05  C04  121.40  3.000
 7HY  N06  C05  C04  114.37  3.000
 7HY  H15  C19  H14  108.25  3.000
 7HY  H15  C19  H13  108.43  3.000
 7HY  H14  C19  H13  108.33  3.000
 7HY  H15  C19  C04  109.97  3.000
 7HY  H14  C19  C04  111.03  3.000
 7HY  H13  C19  C04  110.74  3.000
 7HY  H2   C11  C12  118.89  3.000
 7HY  H2   C11  C10  120.63  3.000
 7HY  C12  C11  C10  120.48  3.000
 7HY  H1   C10  C09  119.58  3.000
 7HY  H1   C10  C11  120.43  3.000
 7HY  C09  C10  C11  119.99  3.000
 7HY  C17  C12  C13  119.48  3.000
 7HY  C13  C12  C11  119.60  3.000
 7HY  C17  C12  C11  120.92  3.000
 7HY  H3   C14  C15  118.62  3.000
 7HY  H3   C14  C13  120.38  3.000
 7HY  C15  C14  C13  121.00  3.000
 7HY  C08  C13  C14  122.91  3.000
 7HY  C14  C13  C12  118.20  3.000
 7HY  C08  C13  C12  118.89  3.000
 7HY  H4   C15  C16  119.70  3.000
 7HY  H4   C15  C14  119.70  3.000
 7HY  C16  C15  C14  120.60  3.000
 7HY  H9   N06  C07  116.77  3.000
 7HY  H9   N06  C05  118.47  3.000
 7HY  C07  N06  C05  124.76  3.000
 7HY  H11  C07  H10  106.66  3.000
 7HY  H11  C07  C08  109.33  3.000
 7HY  H10  C07  C08  111.65  3.000
 7HY  H11  C07  N06  109.78  3.000
 7HY  H10  C07  N06  108.38  3.000
 7HY  C08  C07  N06  110.93  3.000
 7HY  C09  C08  C07  119.36  3.000
 7HY  C07  C08  C13  121.12  3.000
 7HY  C09  C08  C13  119.50  3.000
 7HY  H12  C09  C08  119.41  3.000
 7HY  H12  C09  C10  119.04  3.000
 7HY  C08  C09  C10  121.54  3.000
 7HY  H5   C16  C17  120.30  3.000
 7HY  H5   C16  C15  119.84  3.000
 7HY  C17  C16  C15  119.86  3.000
 7HY  H6   C17  C16  120.39  3.000
 7HY  H6   C17  C12  118.76  3.000
 7HY  C16  C17  C12  120.85  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
 7HY  CONST_01  C36  C35  C34  C33     0.00   0.0  0
 7HY  CONST_02  C36  C37  C38  C33     0.00   0.0  0
 7HY  CONST_03  C37  C36  C35  C34     0.00   0.0  0
 7HY  CONST_04  C37  C38  C33  C34     0.00   0.0  0
 7HY  CONST_05  C38  C33  C34  C35     0.00   0.0  0
 7HY  CONST_06  C38  C37  C36  C35     0.00   0.0  0
 7HY  CONST_07  C08  C09  C10  C11     0.00   0.0  0
 7HY  CONST_08  C16  C17  C12  C11   180.00   0.0  0
 7HY  CONST_09  C08  C13  C12  C11     0.00   0.0  0
 7HY  CONST_10  C14  C13  C12  C11   180.00   0.0  0
 7HY  CONST_11  C17  C12  C11  C10   180.00   0.0  0
 7HY  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 7HY  CONST_13  C13  C08  C09  C10     0.00   0.0  0
 7HY  CONST_14  C09  C10  C11  C12     0.00   0.0  0
 7HY  CONST_15  C15  C16  C17  C12     0.00   0.0  0
 7HY  CONST_16  C09  C08  C13  C12     0.00   0.0  0
 7HY  CONST_17  C15  C14  C13  C12     0.00   0.0  0
 7HY  CONST_18  C17  C12  C13  C14     0.00   0.0  0
 7HY  CONST_19  C09  C08  C13  C14   180.00   0.0  0
 7HY  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 7HY  CONST_21  C16  C17  C12  C13     0.00   0.0  0
 7HY  CONST_22  C16  C15  C14  C13     0.00   0.0  0
 7HY  CONST_23  C08  C13  C14  C15   180.00   0.0  0
 7HY  CONST_24  C17  C12  C13  C08   180.00   0.0  0
 7HY  CONST_25  C35  C34  C33  C32   180.00   0.0  0
 7HY  CONST_26  C37  C38  C33  C32   180.00   0.0  0
 7HY  CONST_27  C07  C08  C09  C10   180.00   0.0  0
 7HY  CONST_28  C07  C08  C13  C12   180.00   0.0  0
 7HY  CONST_29  C07  C08  C13  C14     0.00   0.0  0
 7HY  CONST_30  H35  C35  C34  C33   180.00   0.0  0
 7HY  CONST_31  H37  C37  C38  C33   180.00   0.0  0
 7HY  CONST_32  H36  C36  C35  C34   180.00   0.0  0
 7HY  CONST_33  H38  C38  C33  C34   180.00   0.0  0
 7HY  CONST_34  H34  C34  C35  C36   180.00   0.0  0
 7HY  CONST_35  H12  C09  C10  C11   180.00   0.0  0
 7HY  CONST_36  H6   C17  C12  C11     0.00   0.0  0
 7HY  CONST_37  H1   C10  C11  C12   180.00   0.0  0
 7HY  CONST_38  H5   C16  C17  C12   180.00   0.0  0
 7HY  CONST_39  H3   C14  C13  C12   180.00   0.0  0
 7HY  CONST_40  H2   C11  C12  C13   180.00   0.0  0
 7HY  CONST_41  H4   C15  C14  C13   180.00   0.0  0
 7HY  CONST_42  C20  N29  C30  O39     0.00   0.0  0
 7HY  CONST_43  C20  N29  C30  C31   180.00   0.0  0
 7HY  CONST_44  C04  N03  C02  O01     0.00   0.0  0
 7HY  CONST_45  C04  N03  C02  C20   180.00   0.0  0
 7HY  CONST_46  C26  N23  C22  C21     0.00   0.0  0
 7HY  CONST_47  C24  N23  C22  C21   180.00   0.0  0
 7HY  CONST_48  O28  C22  N23  C26   180.00   0.0  0
 7HY  CONST_49  O28  C22  N23  C24     0.00   0.0  0
 7HY  CONST_50  C07  N06  C05  C04   180.00   0.0  0
 7HY  CONST_51  C07  N06  C05  O18     0.00   0.0  0
 7HY  CONST_52  H29  N29  C30  O39   180.00   0.0  0
 7HY  CONST_53  H7   N03  C02  O01   180.00   0.0  0
 7HY  CONST_54  H9   N06  C05  C04     0.00   0.0  0
 7HY  Var_01    C34  C33  C32  C31   -92.75  30.0  2
 7HY  Var_02    N06  C07  C08  C13    70.70  30.0  2
 7HY  Var_03    C33  C32  C31  C30   178.80  30.0  1
 7HY  Var_04    C08  C07  N06  C05  -130.93  30.0  1
 7HY  Var_05    C32  C31  C30  O39   -33.86  30.0  3
 7HY  Var_06    N23  C22  C21  C20   179.09  30.0  3
 7HY  Var_07    C27  C26  N23  C22    93.03  30.0  2
 7HY  Var_08    C25  C24  N23  C22    88.05  30.0  3
 7HY  Var_09    H26  C27  C26  N23   178.44  30.0  3
 7HY  Var_10    H21  C25  C24  N23   -62.04  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
 7HY  chir_01  C20  C02  C21  N29  positiv
 7HY  chir_02  C04  N03  C05  C19  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
 7HY  plan-1  C32  0.020
 7HY  plan-1  C33  0.020
 7HY  plan-1  C34  0.020
 7HY  plan-1  C35  0.020
 7HY  plan-1  C36  0.020
 7HY  plan-1  C37  0.020
 7HY  plan-1  C38  0.020
 7HY  plan-1  H34  0.020
 7HY  plan-1  H35  0.020
 7HY  plan-1  H36  0.020
 7HY  plan-1  H37  0.020
 7HY  plan-1  H38  0.020
 7HY  plan-2  C11  0.020
 7HY  plan-2  C10  0.020
 7HY  plan-2  C12  0.020
 7HY  plan-2  C14  0.020
 7HY  plan-2  C13  0.020
 7HY  plan-2  C15  0.020
 7HY  plan-2  C07  0.020
 7HY  plan-2  C08  0.020
 7HY  plan-2  C09  0.020
 7HY  plan-2  C16  0.020
 7HY  plan-2  C17  0.020
 7HY  plan-2  H1   0.020
 7HY  plan-2  H3   0.020
 7HY  plan-2  H4   0.020
 7HY  plan-2  H12  0.020
 7HY  plan-2  H5   0.020
 7HY  plan-2  H6   0.020
 7HY  plan-2  H2   0.020
 7HY  plan-3  C30  0.020
 7HY  plan-3  O39  0.020
 7HY  plan-3  C31  0.020
 7HY  plan-3  C20  0.020
 7HY  plan-3  N29  0.020
 7HY  plan-3  H29  0.020
 7HY  plan-4  C02  0.020
 7HY  plan-4  C20  0.020
 7HY  plan-4  N03  0.020
 7HY  plan-4  C04  0.020
 7HY  plan-4  H7   0.020
 7HY  plan-4  O01  0.020
 7HY  plan-5  C21  0.020
 7HY  plan-5  C22  0.020
 7HY  plan-5  N23  0.020
 7HY  plan-5  C26  0.020
 7HY  plan-5  C24  0.020
 7HY  plan-5  O28  0.020
 7HY  plan-6  C04  0.020
 7HY  plan-6  C05  0.020
 7HY  plan-6  O18  0.020
 7HY  plan-6  N06  0.020
 7HY  plan-6  C07  0.020
 7HY  plan-6  H9   0.020

