# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 09:15:27 2020
#   Inital geometry file: a 204 line input string
#   Ligand name: (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H]3Cc4ccccc4N3C[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
 2DY  2DY  (3S,10aS)-2-[(2S)-2-cyclohexyl-2-{[(2S)-2-(methylamino)butanoyl]amino}acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-3-carboxamide  ligand  88  43  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2DY
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
 2DY  C1   C  CH3   0  -0.660  -5.9831  -1.4933   3.4774
 2DY  C2   C  CH2   0  -0.428  -4.6359  -2.0145   3.0012
 2DY  C3   C  CH1   0  -0.209  -4.6463  -2.4441   1.5316
 2DY  N5   N  NH1   0  -0.571  -5.5937  -3.5115   1.3123
 2DY  C6   C  CH3   0  -0.532  -5.7447  -3.8892  -0.0783
 2DY  C7   C  C     0   0.546  -3.2221  -2.8374   1.1309
 2DY  O8   O  O     0  -0.498  -2.7293  -3.8903   1.5124
 2DY  N9   N  NH1   0  -0.627  -2.5744  -1.9440   0.3651
 2DY  C10  C  CH1   0  -0.243  -1.2027  -2.0791  -0.0460
 2DY  C12  C  CH1   0  -0.224  -1.0580  -2.4468  -1.5393
 2DY  C13  C  CH2   0  -0.425  -1.5392  -3.8681  -1.8224
 2DY  C14  C  CH2   0  -0.433  -1.3241  -4.2410  -3.2866
 2DY  C15  C  CH2   0  -0.430  -1.9973  -3.2432  -4.2227
 2DY  C16  C  CH2   0  -0.429  -1.5407  -1.8187  -3.9279
 2DY  C17  C  CH2   0  -0.439  -1.7587  -1.4507  -2.4634
 2DY  C18  C  C     0   0.627  -0.4655  -0.7708   0.2335
 2DY  O19  O  O     0  -0.468  -1.0900   0.2576   0.4336
 2DY  N20  N  NT    0  -0.503   0.8935  -0.7835   0.1742
 2DY  C21  C  CH2   0  -0.293   1.6279  -2.0095   0.5059
 2DY  C22  C  CR15  0  -0.089   3.0641  -1.9164   0.0628
 2DY  C24  C  CH2   0  -0.487   4.0038  -3.0150   0.5648
 2DY  C25  C  CR56  0  -0.007   5.3013  -2.2570   0.6753
 2DY  C26  C  CR16  0  -0.332   6.6022  -2.6966   0.7877
 2DY  C27  C  CR16  0  -0.279   7.6322  -1.7587   0.9025
 2DY  C28  C  CR16  0  -0.261   7.3381  -0.4027   0.9053
 2DY  C29  C  CR16  0  -0.347   6.0253   0.0561   0.7946
 2DY  C30  C  CR56  0   0.411   5.0144  -0.8863   0.6885
 2DY  N31  N  NR5   0  -0.540   3.6443  -0.6982   0.6023
 2DY  C32  C  CH2   0  -0.305   3.0397   0.4759   0.0523
 2DY  C33  C  CH1   0  -0.177   1.5451   0.5023   0.4071
 2DY  C35  C  C     0   0.552   0.9414   1.5823  -0.4937
 2DY  O36  O  O     0  -0.479   0.7079   1.3698  -1.6713
 2DY  N37  N  NH1   0  -0.637   0.8373   2.7854   0.0929
 2DY  C38  C  CH1   0  -0.103   0.4495   3.9930  -0.5969
 2DY  C40  C  CH2   0  -0.492   1.5973   4.9949  -0.6499
 2DY  C41  C  CH2   0  -0.194   1.0862   6.3099  -1.1919
 2DY  O42  O  O2    0  -0.481   0.0779   6.8673  -0.3583
 2DY  C43  C  CR6   0   0.371  -0.8693   6.0278   0.1129
 2DY  C44  C  CR16  0  -0.358  -1.9842   6.6193   0.7066
 2DY  C45  C  CR16  0  -0.253  -2.9980   5.8312   1.2216
 2DY  C46  C  CR16  0  -0.271  -2.9126   4.4456   1.1483
 2DY  C47  C  CR16  0  -0.312  -1.7993   3.8643   0.5634
 2DY  C48  C  CR6   0  -0.022  -0.7638   4.6357   0.0411
 2DY  H1   H  HCH3  0   0.218  -6.3016  -0.6320   2.8874
 2DY  H2   H  HCH3  0   0.226  -6.7551  -2.2563   3.3956
 2DY  H3   H  HCH3  0   0.229  -5.9291  -1.1780   4.5197
 2DY  H4   H  HCH2  0   0.233  -3.8765  -1.2389   3.1321
 2DY  H5   H  HCH2  0   0.227  -4.3183  -2.8602   3.6180
 2DY  H6   H  HCH1  0   0.240  -4.9686  -1.5863   0.9286
 2DY  H7   H  HNH1  0   0.342  -5.3192  -4.3191   1.8591
 2DY  H9   H  HCH3  0   0.225  -6.1091  -3.0365  -0.6540
 2DY  H10  H  HCH3  0   0.202  -4.8265  -4.2456  -0.5657
 2DY  H11  H  HCH3  0   0.238  -6.4866  -4.6830  -0.1621
 2DY  H12  H  HNH1  0   0.398  -3.0520  -1.0907   0.1220
 2DY  H13  H  HCH1  0   0.290  -0.7813  -2.8873   0.5542
 2DY  H14  H  HCH1  0   0.233   0.0134  -2.4119  -1.7744
 2DY  H15  H  HCH2  0   0.230  -1.0168  -4.5764  -1.1738
 2DY  H16  H  HCH2  0   0.221  -2.6048  -3.9517  -1.5813
 2DY  H17  H  HCH2  0   0.211  -0.2497  -4.2709  -3.4990
 2DY  H18  H  HCH2  0   0.229  -1.7030  -5.2489  -3.4723
 2DY  H19  H  HCH2  0   0.227  -1.7872  -3.4997  -5.2640
 2DY  H20  H  HCH2  0   0.208  -3.0841  -3.3093  -4.1005
 2DY  H21  H  HCH2  0   0.211  -0.4761  -1.7211  -4.1680
 2DY  H22  H  HCH2  0   0.228  -2.0682  -1.1097  -4.5703
 2DY  H23  H  HCH2  0   0.210  -2.8340  -1.4495  -2.2530
 2DY  H24  H  HCH2  0   0.248  -1.3976  -0.4357  -2.2822
 2DY  H25  H  HCH2  0   0.255   1.5911  -2.1916   1.5855
 2DY  H26  H  HCH2  0   0.271   1.1718  -2.8613   0.0073
 2DY  H27  H  HCR5  0   0.248   3.1019  -1.8825  -1.0392
 2DY  H28  H  HCH2  0   0.256   3.6884  -3.3857   1.5465
 2DY  H29  H  HCH2  0   0.267   4.0449  -3.8660  -0.1138
 2DY  H30  H  HCR6  0   0.248   6.8261  -3.7567   0.7790
 2DY  H31  H  HCR6  0   0.247   8.6592  -2.0898   0.9839
 2DY  H32  H  HCR6  0   0.252   8.1406   0.3194   0.9860
 2DY  H33  H  HCR6  0   0.255   5.8179   1.1188   0.7909
 2DY  H34  H  HCH2  0   0.272   3.4941   1.3747   0.4699
 2DY  H35  H  HCH2  0   0.241   3.1662   0.5091  -1.0397
 2DY  H36  H  HCH1  0   0.278   1.4480   0.7795   1.4638
 2DY  H37  H  HNH1  0   0.401   1.0320   2.8634   1.0799
 2DY  H38  H  HCH1  0   0.278   0.1950   3.7008  -1.6178
 2DY  H39  H  HCH2  0   0.248   2.0194   5.1412   0.3485
 2DY  H40  H  HCH2  0   0.263   2.3961   4.6209  -1.2921
 2DY  H41  H  HCH2  0   0.255   1.8804   7.0529  -1.2420
 2DY  H42  H  HCH2  0   0.228   0.6887   6.1757  -2.2047
 2DY  H43  H  HCR6  0   0.260  -2.0450   7.6995   0.7585
 2DY  H44  H  HCR6  0   0.256  -3.8587   6.3022   1.6783
 2DY  H45  H  HCR6  0   0.251  -3.7041   3.8255   1.5476
 2DY  H46  H  HCR6  0   0.274  -1.7209   2.7852   0.5162

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
 2DY  C27  C28  aromatic  1.388  0.020  1.388
 2DY  C27  C26  aromatic  1.398  0.020  1.398
 2DY  C28  C29  aromatic  1.395  0.020  1.395
 2DY  C26  C25  aromatic  1.378  0.020  1.378
 2DY  C29  C30  aromatic  1.386  0.020  1.386
 2DY  C25  C30  aromatic  1.400  0.020  1.400
 2DY  C25  C24  single    1.507  0.020  1.507
 2DY  C30  N31  single    1.386  0.020  1.386
 2DY  C24  C22  single    1.530  0.020  1.530
 2DY  N31  C22  single    1.453  0.020  1.453
 2DY  N31  C32  single    1.431  0.020  1.431
 2DY  C22  C21  single    1.506  0.020  1.506
 2DY  C41  C40  single    1.511  0.020  1.511
 2DY  C41  O42  single    1.422  0.020  1.422
 2DY  C32  C33  single    1.536  0.020  1.536
 2DY  C40  C38  single    1.524  0.020  1.524
 2DY  O42  C43  single    1.350  0.020  1.350
 2DY  C21  N20  single    1.467  0.020  1.467
 2DY  C33  C35  single    1.530  0.020  1.530
 2DY  C33  N20  single    1.460  0.020  1.460
 2DY  C35  N37  single    1.343  0.020  1.343
 2DY  C35  O36  double    1.219  0.020  1.219
 2DY  N37  C38  single    1.444  0.020  1.444
 2DY  C38  C48  single    1.514  0.020  1.514
 2DY  N20  C18  single    1.360  0.020  1.360
 2DY  C43  C48  aromatic  1.398  0.020  1.398
 2DY  C43  C44  aromatic  1.395  0.020  1.395
 2DY  C48  C47  aromatic  1.393  0.020  1.393
 2DY  C44  C45  aromatic  1.384  0.020  1.384
 2DY  C18  C10  single    1.527  0.020  1.527
 2DY  C18  O19  double    1.220  0.020  1.220
 2DY  C47  C46  aromatic  1.385  0.020  1.385
 2DY  C10  C12  single    1.545  0.020  1.545
 2DY  C10  N9   single    1.438  0.020  1.438
 2DY  C13  C12  single    1.527  0.020  1.527
 2DY  C13  C14  single    1.526  0.020  1.526
 2DY  C17  C16  single    1.526  0.020  1.526
 2DY  C17  C12  single    1.529  0.020  1.529
 2DY  C45  C46  aromatic  1.390  0.020  1.390
 2DY  C16  C15  single    1.525  0.020  1.525
 2DY  C14  C15  single    1.525  0.020  1.525
 2DY  O8   C7   double    1.224  0.020  1.224
 2DY  N9   C7   single    1.343  0.020  1.343
 2DY  C7   C3   single    1.531  0.020  1.531
 2DY  C1   C2   single    1.521  0.020  1.521
 2DY  C3   C2   single    1.531  0.020  1.531
 2DY  C3   N5   single    1.444  0.020  1.444
 2DY  N5   C6   single    1.449  0.020  1.449
 2DY  C1   H1   single    0.970  0.020  1.090
 2DY  C1   H2   single    0.970  0.020  1.090
 2DY  C1   H3   single    0.970  0.020  1.090
 2DY  C2   H4   single    0.970  0.020  1.090
 2DY  C2   H5   single    0.970  0.020  1.090
 2DY  C3   H6   single    0.970  0.020  1.090
 2DY  N5   H7   single    0.890  0.020  1.040
 2DY  C6   H9   single    0.970  0.020  1.090
 2DY  C6   H10  single    0.970  0.020  1.090
 2DY  C6   H11  single    0.970  0.020  1.090
 2DY  N9   H12  single    0.860  0.020  1.020
 2DY  C10  H13  single    0.970  0.020  1.090
 2DY  C12  H14  single    0.970  0.020  1.090
 2DY  C13  H15  single    0.970  0.020  1.090
 2DY  C13  H16  single    0.970  0.020  1.090
 2DY  C14  H17  single    0.970  0.020  1.090
 2DY  C14  H18  single    0.970  0.020  1.090
 2DY  C15  H19  single    0.970  0.020  1.090
 2DY  C15  H20  single    0.970  0.020  1.090
 2DY  C16  H21  single    0.970  0.020  1.090
 2DY  C16  H22  single    0.970  0.020  1.090
 2DY  C17  H23  single    0.970  0.020  1.090
 2DY  C17  H24  single    0.970  0.020  1.090
 2DY  C21  H25  single    0.970  0.020  1.090
 2DY  C21  H26  single    0.970  0.020  1.090
 2DY  C22  H27  single    0.970  0.020  1.090
 2DY  C24  H28  single    0.970  0.020  1.090
 2DY  C24  H29  single    0.970  0.020  1.090
 2DY  C26  H30  single    0.930  0.020  1.080
 2DY  C27  H31  single    0.930  0.020  1.080
 2DY  C28  H32  single    0.930  0.020  1.080
 2DY  C29  H33  single    0.930  0.020  1.080
 2DY  C32  H34  single    0.970  0.020  1.090
 2DY  C32  H35  single    0.970  0.020  1.090
 2DY  C33  H36  single    0.970  0.020  1.090
 2DY  N37  H37  single    0.860  0.020  1.020
 2DY  C38  H38  single    0.970  0.020  1.090
 2DY  C40  H39  single    0.970  0.020  1.090
 2DY  C40  H40  single    0.970  0.020  1.090
 2DY  C41  H41  single    0.970  0.020  1.090
 2DY  C41  H42  single    0.970  0.020  1.090
 2DY  C44  H43  single    0.930  0.020  1.080
 2DY  C45  H44  single    0.930  0.020  1.080
 2DY  C46  H45  single    0.930  0.020  1.080
 2DY  C47  H46  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
 2DY  H3   C1   H2   108.04  3.000
 2DY  H3   C1   H1   107.63  3.000
 2DY  H2   C1   H1   107.79  3.000
 2DY  H3   C1   C2   110.77  3.000
 2DY  H2   C1   C2   111.38  3.000
 2DY  H1   C1   C2   111.08  3.000
 2DY  H5   C2   H4   106.21  3.000
 2DY  H5   C2   C3   109.04  3.000
 2DY  H4   C2   C3   108.59  3.000
 2DY  H5   C2   C1   110.22  3.000
 2DY  H4   C2   C1   109.55  3.000
 2DY  C3   C2   C1   113.00  3.000
 2DY  H6   C3   C7   109.29  3.000
 2DY  H6   C3   N5   107.57  3.000
 2DY  C7   C3   N5   112.38  3.000
 2DY  H6   C3   C2   108.07  3.000
 2DY  N5   C3   C2   110.95  3.000
 2DY  C7   C3   C2   108.48  3.000
 2DY  H7   N5   C6   109.78  3.000
 2DY  H7   N5   C3   109.24  3.000
 2DY  C6   N5   C3   114.01  3.000
 2DY  H11  C6   H10  107.37  3.000
 2DY  H11  C6   H9   107.53  3.000
 2DY  H10  C6   H9   107.36  3.000
 2DY  H11  C6   N5   109.56  3.000
 2DY  H10  C6   N5   115.03  3.000
 2DY  H9   C6   N5   109.71  3.000
 2DY  N9   C7   O8   123.78  3.000
 2DY  N9   C7   C3   115.27  3.000
 2DY  O8   C7   C3   120.94  3.000
 2DY  H12  N9   C10  117.55  3.000
 2DY  H12  N9   C7   118.18  3.000
 2DY  C10  N9   C7   124.08  3.000
 2DY  H13  C10  C18  110.33  3.000
 2DY  H13  C10  C12  108.62  3.000
 2DY  C18  C10  C12  109.61  3.000
 2DY  H13  C10  N9   106.29  3.000
 2DY  C12  C10  N9   112.83  3.000
 2DY  C18  C10  N9   109.12  3.000
 2DY  H14  C12  C17  107.29  3.000
 2DY  H14  C12  C13  107.31  3.000
 2DY  C17  C12  C13  110.48  3.000
 2DY  H14  C12  C10  106.92  3.000
 2DY  C17  C12  C10  112.73  3.000
 2DY  C13  C12  C10  111.80  3.000
 2DY  H16  C13  H15  106.55  3.000
 2DY  H16  C13  C14  109.24  3.000
 2DY  H15  C13  C14  110.09  3.000
 2DY  H16  C13  C12  109.67  3.000
 2DY  H15  C13  C12  110.02  3.000
 2DY  C14  C13  C12  111.15  3.000
 2DY  H18  C14  H17  106.38  3.000
 2DY  H18  C14  C15  110.25  3.000
 2DY  H17  C14  C15  109.38  3.000
 2DY  H18  C14  C13  109.85  3.000
 2DY  H17  C14  C13  109.32  3.000
 2DY  C15  C14  C13  111.52  3.000
 2DY  H20  C15  H19  106.43  3.000
 2DY  H20  C15  C16  109.38  3.000
 2DY  H19  C15  C16  110.24  3.000
 2DY  H20  C15  C14  109.27  3.000
 2DY  H19  C15  C14  110.27  3.000
 2DY  C16  C15  C14  111.13  3.000
 2DY  H22  C16  H21  106.41  3.000
 2DY  H22  C16  C17  109.81  3.000
 2DY  H21  C16  C17  109.13  3.000
 2DY  H22  C16  C15  110.37  3.000
 2DY  H21  C16  C15  109.38  3.000
 2DY  C17  C16  C15  111.60  3.000
 2DY  H24  C17  H23  106.95  3.000
 2DY  H24  C17  C16  109.64  3.000
 2DY  H23  C17  C16  108.96  3.000
 2DY  H24  C17  C12  110.71  3.000
 2DY  H23  C17  C12  109.54  3.000
 2DY  C16  C17  C12  110.95  3.000
 2DY  N20  C18  O19  121.77  3.000
 2DY  O19  C18  C10  120.34  3.000
 2DY  N20  C18  C10  117.78  3.000
 2DY  C33  N20  C21  118.46  3.000
 2DY  C33  N20  C18  115.50  3.000
 2DY  C21  N20  C18  119.87  3.000
 2DY  H26  C21  H25  107.91  3.000
 2DY  H26  C21  C22  108.27  3.000
 2DY  H25  C21  C22  109.41  3.000
 2DY  H26  C21  N20  109.94  3.000
 2DY  H25  C21  N20  110.18  3.000
 2DY  C22  C21  N20  111.05  3.000
 2DY  H27  C22  N31  109.36  3.000
 2DY  H27  C22  C24  109.19  3.000
 2DY  N31  C22  C24  103.59  3.000
 2DY  H27  C22  C21  109.18  3.000
 2DY  N31  C22  C21  108.87  3.000
 2DY  C24  C22  C21  116.40  3.000
 2DY  H29  C24  H28  107.75  3.000
 2DY  H29  C24  C25  113.97  3.000
 2DY  H28  C24  C25  110.63  3.000
 2DY  H29  C24  C22  112.31  3.000
 2DY  H28  C24  C22  111.10  3.000
 2DY  C25  C24  C22  101.05  3.000
 2DY  C30  C25  C26  120.33  3.000
 2DY  C30  C25  C24  108.46  3.000
 2DY  C26  C25  C24  131.18  3.000
 2DY  H30  C26  C27  120.32  3.000
 2DY  H30  C26  C25  120.44  3.000
 2DY  C27  C26  C25  119.23  3.000
 2DY  H31  C27  C28  120.00  3.000
 2DY  H31  C27  C26  120.01  3.000
 2DY  C28  C27  C26  119.98  3.000
 2DY  H32  C28  C29  118.96  3.000
 2DY  H32  C28  C27  119.66  3.000
 2DY  C29  C28  C27  121.38  3.000
 2DY  H33  C29  C30  121.82  3.000
 2DY  H33  C29  C28  120.22  3.000
 2DY  C30  C29  C28  117.96  3.000
 2DY  N31  C30  C29  129.32  3.000
 2DY  N31  C30  C25  109.57  3.000
 2DY  C29  C30  C25  121.11  3.000
 2DY  C32  N31  C30  123.59  3.000
 2DY  C32  N31  C22  112.12  3.000
 2DY  C30  N31  C22  107.70  3.000
 2DY  H35  C32  H34  107.91  3.000
 2DY  H35  C32  C33  109.92  3.000
 2DY  H34  C32  C33  107.63  3.000
 2DY  H35  C32  N31  110.97  3.000
 2DY  H34  C32  N31  110.68  3.000
 2DY  C33  C32  N31  109.66  3.000
 2DY  H36  C33  C35  110.73  3.000
 2DY  H36  C33  C32  108.24  3.000
 2DY  C35  C33  C32  105.07  3.000
 2DY  H36  C33  N20  109.68  3.000
 2DY  C35  C33  N20  110.58  3.000
 2DY  C32  C33  N20  112.46  3.000
 2DY  N37  C35  O36  124.29  3.000
 2DY  O36  C35  C33  121.41  3.000
 2DY  N37  C35  C33  113.94  3.000
 2DY  H37  N37  C38  117.03  3.000
 2DY  H37  N37  C35  118.80  3.000
 2DY  C38  N37  C35  124.17  3.000
 2DY  H38  C38  C48  108.71  3.000
 2DY  H38  C38  C40  108.59  3.000
 2DY  C48  C38  C40  109.82  3.000
 2DY  H38  C38  N37  106.59  3.000
 2DY  C48  C38  N37  111.65  3.000
 2DY  C40  C38  N37  111.35  3.000
 2DY  H40  C40  H39  107.49  3.000
 2DY  H40  C40  C41  109.55  3.000
 2DY  H39  C40  C41  109.97  3.000
 2DY  H40  C40  C38  110.27  3.000
 2DY  H39  C40  C38  110.29  3.000
 2DY  C41  C40  C38  109.25  3.000
 2DY  H42  C41  H41  107.80  3.000
 2DY  H42  C41  O42  109.41  3.000
 2DY  H41  C41  O42  106.06  3.000
 2DY  H42  C41  C40  110.33  3.000
 2DY  H41  C41  C40  111.32  3.000
 2DY  O42  C41  C40  111.75  3.000
 2DY  C43  O42  C41  117.27  3.000
 2DY  C48  C43  C44  120.30  3.000
 2DY  C44  C43  O42  116.45  3.000
 2DY  C48  C43  O42  123.25  3.000
 2DY  H43  C44  C45  120.60  3.000
 2DY  H43  C44  C43  119.23  3.000
 2DY  C45  C44  C43  120.17  3.000
 2DY  H44  C45  C46  120.33  3.000
 2DY  H44  C45  C44  119.47  3.000
 2DY  C46  C45  C44  120.21  3.000
 2DY  H45  C46  C47  120.22  3.000
 2DY  H45  C46  C45  120.46  3.000
 2DY  C47  C46  C45  119.33  3.000
 2DY  H46  C47  C48  118.79  3.000
 2DY  H46  C47  C46  119.65  3.000
 2DY  C48  C47  C46  121.56  3.000
 2DY  C47  C48  C43  118.44  3.000
 2DY  C47  C48  C38  121.25  3.000
 2DY  C43  C48  C38  120.32  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
 2DY  CONST_01  C28  C27  C26  C25     0.00   0.0  0
 2DY  CONST_02  C28  C29  C30  C25     0.00   0.0  0
 2DY  CONST_03  C29  C28  C27  C26     0.00   0.0  0
 2DY  CONST_04  C29  C30  C25  C26     0.00   0.0  0
 2DY  CONST_05  C30  C29  C28  C27     0.00   0.0  0
 2DY  CONST_06  C30  C25  C26  C27     0.00   0.0  0
 2DY  CONST_07  C46  C47  C48  C43     0.00   0.0  0
 2DY  CONST_08  C46  C45  C44  C43     0.00   0.0  0
 2DY  CONST_09  C47  C48  C43  C44     0.00   0.0  0
 2DY  CONST_10  C47  C46  C45  C44     0.00   0.0  0
 2DY  CONST_11  C48  C43  C44  C45     0.00   0.0  0
 2DY  CONST_12  C48  C47  C46  C45     0.00   0.0  0
 2DY  CONST_13  H30  C26  C25  C24     0.00   0.0  0
 2DY  CONST_14  H31  C27  C26  C25   180.00   0.0  0
 2DY  CONST_15  H33  C29  C30  C25   180.00   0.0  0
 2DY  CONST_16  H32  C28  C27  C26   180.00   0.0  0
 2DY  CONST_17  H46  C47  C48  C38     0.00   0.0  0
 2DY  CONST_18  H43  C44  C43  O42     0.00   0.0  0
 2DY  CONST_19  H44  C45  C44  C43   180.00   0.0  0
 2DY  CONST_20  H45  C46  C45  C44   180.00   0.0  0
 2DY  CONST_22  C33  N20  C18  C10   180.00   0.0  0
 2DY  CONST_24  C33  N20  C18  O19     0.00   0.0  0
 2DY  CONST_25  C38  N37  C35  C33   180.00   0.0  0
 2DY  CONST_26  C38  N37  C35  O36     0.00   0.0  0
 2DY  CONST_27  H37  N37  C35  C33     0.00   0.0  0
 2DY  CONST_28  C10  N9   C7   C3    180.00   0.0  0
 2DY  CONST_29  C10  N9   C7   O8      0.00   0.0  0
 2DY  CONST_30  H12  N9   C7   C3      0.00   0.0  0
 2DY  Var_01    C15  C14  C13  C12   -55.73  30.0  1
 2DY  Var_02    C15  C16  C17  C12    55.94  30.0  1
 2DY  Var_03    C16  C15  C14  C13    54.51  30.0  1
 2DY  Var_04    C17  C16  C15  C14   -54.71  30.0  1
 2DY  Var_05    C26  C25  C24  C22  -163.83  30.0  1
 2DY  Var_06    C29  C30  N31  C22   161.01  30.0  1
 2DY  Var_07    C33  C32  N31  C22    61.60  30.0  1
 2DY  Var_08    C33  N20  C21  C22   -42.57  30.0  1
 2DY  Var_09    O42  C41  C40  C38    61.47  30.0  1
 2DY  Var_10    C48  C43  O42  C41    12.75  30.0  1
 2DY  Var_11    H1   C1   C2   C3    -59.20  30.0  3
 2DY  Var_12    H9   C6   N5   C3    -61.10  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
 2DY  chir_01  C3   C7   C2   N5   positiv
 2DY  chir_02  C10  N9   C18  C12  positiv
 2DY  chir_03  C12  C17  C13  C10  positiv
 2DY  chir_04  C22  N31  C24  C21  negativ
 2DY  chir_05  C33  N20  C32  C35  negativ
 2DY  chir_06  C38  N37  C40  C48  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
 2DY  plan-1  C38  0.020
 2DY  plan-1  O42  0.020
 2DY  plan-1  C43  0.020
 2DY  plan-1  C44  0.020
 2DY  plan-1  C45  0.020
 2DY  plan-1  C46  0.020
 2DY  plan-1  C47  0.020
 2DY  plan-1  C48  0.020
 2DY  plan-1  H43  0.020
 2DY  plan-1  H44  0.020
 2DY  plan-1  H45  0.020
 2DY  plan-1  H46  0.020
 2DY  plan-2  C24  0.020
 2DY  plan-2  C25  0.020
 2DY  plan-2  C26  0.020
 2DY  plan-2  C27  0.020
 2DY  plan-2  C28  0.020
 2DY  plan-2  C29  0.020
 2DY  plan-2  C30  0.020
 2DY  plan-2  N31  0.020
 2DY  plan-2  H30  0.020
 2DY  plan-2  H31  0.020
 2DY  plan-2  H32  0.020
 2DY  plan-2  H33  0.020
 2DY  plan-3  C3   0.020
 2DY  plan-3  C7   0.020
 2DY  plan-3  O8   0.020
 2DY  plan-3  N9   0.020
 2DY  plan-3  C10  0.020
 2DY  plan-3  H12  0.020
 2DY  plan-4  C10  0.020
 2DY  plan-4  C18  0.020
 2DY  plan-4  O19  0.020
 2DY  plan-4  N20  0.020
 2DY  plan-4  C21  0.020
 2DY  plan-4  C33  0.020
 2DY  plan-5  C33  0.020
 2DY  plan-5  C35  0.020
 2DY  plan-5  O36  0.020
 2DY  plan-5  N37  0.020
 2DY  plan-5  C38  0.020
 2DY  plan-5  H37  0.020

