# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 07:52:35 2021
#   Inital geometry file: a 175 line input string
#   Ligand name: (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1[nH]nc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N2)c1
#
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
 E5Y  E5Y  (5S,8S,10R)-8-[(1R)-1-hydroxy-2-{[(5-propyl-1H-pyrazol-3-yl)methyl]amino}ethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione  ligand  79  34  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E5Y
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
 E5Y  C4   C  CR5   0   0.233  30.6862   3.1553  10.5906
 E5Y  C5   C  CR15  0  -0.538  31.9586   3.7395  10.4429
 E5Y  C8   C  CH2   0  -0.515  33.0754   4.8409   8.3410
 E5Y  C11  C  CH2   0  -0.426  34.4941   4.4442   8.7407
 E5Y  C18  C  CH2   0  -0.358  30.1089   2.5303  11.8235
 E5Y  C14  C  CH3   0  -0.667  35.5426   5.2053   7.9430
 E5Y  C23  C  CH2   0  -0.279  30.2300   4.4327  13.3227
 E5Y  C26  C  CH1   0   0.058  31.1257   5.1216  14.3414
 E5Y  C30  C  CH1   0  -0.133  30.5045   6.4527  14.8279
 E5Y  C34  C  C     0   0.562  28.0729   6.2996  15.3170
 E5Y  C35  C  CH1   0  -0.255  27.0745   5.9108  16.4162
 E5Y  C38  C  C     0   0.523  27.2625   6.2402  18.8093
 E5Y  C39  C  CH2   0  -0.273  27.4501   7.1875  19.9840
 E5Y  C43  C  CH2   0  -0.159  28.8129   8.9742  20.6718
 E5Y  C46  C  CH2   0  -0.464  30.2728   9.2855  20.9366
 E5Y  C49  C  CH2   0  -0.423  31.1629   9.3810  19.7012
 E5Y  C52  C  CH2   0  -0.440  30.7315  10.4321  18.6865
 E5Y  C55  C  CH2   0  -0.438  31.7554  10.6487  17.5721
 E5Y  C58  C  CH2   0  -0.418  32.1451   9.3871  16.8040
 E5Y  C61  C  CH1   0  -0.240  30.9861   8.6265  16.1515
 E5Y  C63  C  CH2   0  -0.440  31.5205   7.3136  15.5787
 E5Y  C66  C  CH3   0  -0.683  30.2821   9.4715  15.0945
 E5Y  C7   C  CR5   0   0.439  32.0213   4.1307   9.1217
 E5Y  C75  C  CH3   0  -0.644  25.6394   5.8882  15.9169
 E5Y  N1   N  NR15  0  -0.495  30.8414   3.7693   8.5845
 E5Y  N21  N  NH1   0  -0.600  30.6991   3.0957  13.0184
 E5Y  N3   N  N     0  -0.308  30.0158   3.1854   9.4530
 E5Y  N32  N  NH1   0  -0.624  29.3605   6.1743  15.6760
 E5Y  N37  N  NT    0  -0.442  27.2423   6.7848  17.5717
 E5Y  O28  O  OH1   0  -0.658  32.3745   5.3248  13.7225
 E5Y  O42  O  O2    0  -0.483  28.7006   7.8102  19.8755
 E5Y  O70  O  O     0  -0.495  27.1409   5.0387  19.0042
 E5Y  O79  O  O     0  -0.485  27.7051   6.6669  14.2124
 E5Y  H1   H  HCR5  0   0.249  32.7018   3.8748  11.2100
 E5Y  H2   H  HCH2  0   0.250  32.9561   5.9217   8.4709
 E5Y  H3   H  HCH2  0   0.246  32.9309   4.6498   7.2735
 E5Y  H4   H  HCH2  0   0.226  34.6224   3.3686   8.5969
 E5Y  H5   H  HCH2  0   0.225  34.6395   4.6330   9.8073
 E5Y  H6   H  HCH2  0   0.207  29.0112   2.6117  11.7852
 E5Y  H7   H  HCH2  0   0.249  30.3322   1.4595  11.8218
 E5Y  H8   H  HCH3  0   0.233  36.5515   4.9142   8.2352
 E5Y  H9   H  HCH3  0   0.221  35.4406   5.0167   6.8728
 E5Y  H10  H  HCH3  0   0.221  35.4511   6.2820   8.0976
 E5Y  H11  H  HCH2  0   0.229  30.2470   5.0296  12.4058
 E5Y  H12  H  HCH2  0   0.221  29.1899   4.4374  13.6717
 E5Y  H13  H  HCH1  0   0.200  31.2318   4.4690  15.2234
 E5Y  H14  H  HCH1  0   0.251  30.1407   7.0036  13.9575
 E5Y  H15  H  HCH1  0   0.295  27.3377   4.9021  16.7387
 E5Y  H16  H  HCH2  0   0.232  26.6255   7.9136  20.0120
 E5Y  H17  H  HCH2  0   0.249  27.3780   6.5946  20.9028
 E5Y  H18  H  HCH2  0   0.206  28.3132   9.8142  20.1707
 E5Y  H19  H  HCH2  0   0.221  28.3043   8.8334  21.6341
 E5Y  H20  H  HCH2  0   0.229  30.6803   8.5277  21.6119
 E5Y  H21  H  HCH2  0   0.224  30.3026  10.2305  21.4879
 E5Y  H22  H  HCH2  0   0.221  31.2174   8.4008  19.2217
 E5Y  H23  H  HCH2  0   0.219  32.1813   9.6053  20.0350
 E5Y  H24  H  HCH2  0   0.219  30.5668  11.3853  19.1994
 E5Y  H25  H  HCH2  0   0.217  29.7628  10.1603  18.2549
 E5Y  H26  H  HCH2  0   0.221  32.6641  11.0765  18.0070
 E5Y  H27  H  HCH2  0   0.220  31.3738  11.4047  16.8803
 E5Y  H28  H  HCH2  0   0.220  32.6737   8.7043  17.4773
 E5Y  H29  H  HCH2  0   0.218  32.8705   9.6553  16.0278
 E5Y  H30  H  HCH1  0   0.224  30.2601   8.3850  16.9356
 E5Y  H31  H  HCH2  0   0.229  31.9589   6.7265  16.3957
 E5Y  H32  H  HCH2  0   0.232  32.3384   7.5532  14.8938
 E5Y  H33  H  HCH3  0   0.235  29.9947  10.4450  15.4927
 E5Y  H34  H  HCH3  0   0.220  30.9324   9.6455  14.2333
 E5Y  H35  H  HCH3  0   0.232  29.3705   8.9975  14.7309
 E5Y  H36  H  HCH3  0   0.266  26.8402   8.7777  18.1537
 E5Y  H37  H  HCH3  0   0.257  28.2117   8.5984  17.0616
 E5Y  H38  H  HCH3  0   0.259  26.5603   8.4171  16.4718
 E5Y  H39  H  HCH3  0   0.241  24.9838   5.5535  16.7201
 E5Y  H40  H  HCH3  0   0.231  25.2958   6.8654  15.5794
 E5Y  H41  H  HCH3  0   0.242  25.5314   5.1919  15.0866
 E5Y  H42  H  HNR5  0   0.408  30.5460   3.9063   7.6310
 E5Y  H43  H  HNH1  0   0.349  30.4997   2.4867  13.8012
 E5Y  H45  H  HNH1  0   0.396  29.5608   5.8551  16.6125
 E5Y  H46  H  HOH1  0   0.453  33.0311   5.5075  14.4008
 E5Y  C71  C  CH3   0  -0.548  27.2240   8.2123  17.3101

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
 E5Y  C14  C11  single    1.522  0.020  1.522
 E5Y  C8   C11  single    1.526  0.020  1.526
 E5Y  C8   C7   single    1.492  0.020  1.492
 E5Y  C7   N1   aromatic  1.346  0.020  1.346
 E5Y  C7   C5   aromatic  1.379  0.020  1.379
 E5Y  N1   N3   aromatic  1.333  0.020  1.333
 E5Y  N3   C4   aromatic  1.321  0.020  1.321
 E5Y  C5   C4   aromatic  1.408  0.020  1.408
 E5Y  C4   C18  single    1.498  0.020  1.498
 E5Y  C18  N21  single    1.448  0.020  1.448
 E5Y  N21  C23  single    1.449  0.020  1.449
 E5Y  C23  C26  single    1.521  0.020  1.521
 E5Y  O79  C34  double    1.221  0.020  1.221
 E5Y  O28  C26  single    1.408  0.020  1.408
 E5Y  C26  C30  single    1.547  0.020  1.547
 E5Y  C30  C63  single    1.529  0.020  1.529
 E5Y  C30  N32  single    1.451  0.020  1.451
 E5Y  C66  C61  single    1.526  0.020  1.526
 E5Y  C34  N32  single    1.343  0.020  1.343
 E5Y  C34  C35  single    1.535  0.020  1.535
 E5Y  C75  C35  single    1.520  0.020  1.520
 E5Y  C63  C61  single    1.529  0.020  1.529
 E5Y  C35  N37  single    1.458  0.020  1.458
 E5Y  C61  C58  single    1.532  0.020  1.532
 E5Y  C71  N37  single    1.451  0.020  1.451
 E5Y  C58  C55  single    1.528  0.020  1.528
 E5Y  N37  C38  single    1.352  0.020  1.352
 E5Y  C55  C52  single    1.529  0.020  1.529
 E5Y  C38  O70  double    1.223  0.020  1.223
 E5Y  C38  C39  single    1.521  0.020  1.521
 E5Y  C52  C49  single    1.523  0.020  1.523
 E5Y  C39  O42  single    1.401  0.020  1.401
 E5Y  C49  C46  single    1.526  0.020  1.526
 E5Y  O42  C43  single    1.415  0.020  1.415
 E5Y  C43  C46  single    1.516  0.020  1.516
 E5Y  C5   H1   single    0.930  0.020  1.080
 E5Y  C8   H2   single    0.970  0.020  1.090
 E5Y  C8   H3   single    0.970  0.020  1.090
 E5Y  C11  H4   single    0.970  0.020  1.090
 E5Y  C11  H5   single    0.970  0.020  1.090
 E5Y  C18  H6   single    0.970  0.020  1.090
 E5Y  C18  H7   single    0.970  0.020  1.090
 E5Y  C14  H8   single    0.970  0.020  1.090
 E5Y  C14  H9   single    0.970  0.020  1.090
 E5Y  C14  H10  single    0.970  0.020  1.090
 E5Y  C23  H11  single    0.970  0.020  1.090
 E5Y  C23  H12  single    0.970  0.020  1.090
 E5Y  C26  H13  single    0.970  0.020  1.090
 E5Y  C30  H14  single    0.970  0.020  1.090
 E5Y  C35  H15  single    0.970  0.020  1.090
 E5Y  C39  H16  single    0.970  0.020  1.090
 E5Y  C39  H17  single    0.970  0.020  1.090
 E5Y  C43  H18  single    0.970  0.020  1.090
 E5Y  C43  H19  single    0.970  0.020  1.090
 E5Y  C46  H20  single    0.970  0.020  1.090
 E5Y  C46  H21  single    0.970  0.020  1.090
 E5Y  C49  H22  single    0.970  0.020  1.090
 E5Y  C49  H23  single    0.970  0.020  1.090
 E5Y  C52  H24  single    0.970  0.020  1.090
 E5Y  C52  H25  single    0.970  0.020  1.090
 E5Y  C55  H26  single    0.970  0.020  1.090
 E5Y  C55  H27  single    0.970  0.020  1.090
 E5Y  C58  H28  single    0.970  0.020  1.090
 E5Y  C58  H29  single    0.970  0.020  1.090
 E5Y  C61  H30  single    0.970  0.020  1.090
 E5Y  C63  H31  single    0.970  0.020  1.090
 E5Y  C63  H32  single    0.970  0.020  1.090
 E5Y  C66  H33  single    0.970  0.020  1.090
 E5Y  C66  H34  single    0.970  0.020  1.090
 E5Y  C66  H35  single    0.970  0.020  1.090
 E5Y  C71  H36  single    0.970  0.020  1.090
 E5Y  C71  H37  single    0.970  0.020  1.090
 E5Y  C71  H38  single    0.970  0.020  1.090
 E5Y  C75  H39  single    0.970  0.020  1.090
 E5Y  C75  H40  single    0.970  0.020  1.090
 E5Y  C75  H41  single    0.970  0.020  1.090
 E5Y  N1   H42  single    0.860  0.020  1.020
 E5Y  N21  H43  single    0.890  0.020  1.040
 E5Y  N32  H45  single    0.860  0.020  1.020
 E5Y  O28  H46  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
 E5Y  N3   C4   C18  121.52  3.000
 E5Y  C18  C4   C5   127.43  3.000
 E5Y  N3   C4   C5   111.03  3.000
 E5Y  H1   C5   C7   127.99  3.000
 E5Y  H1   C5   C4   126.96  3.000
 E5Y  C7   C5   C4   105.03  3.000
 E5Y  H3   C8   H2   105.89  3.000
 E5Y  H3   C8   C7   109.52  3.000
 E5Y  H2   C8   C7   109.32  3.000
 E5Y  H3   C8   C11  109.45  3.000
 E5Y  H2   C8   C11  109.07  3.000
 E5Y  C7   C8   C11  113.33  3.000
 E5Y  H5   C11  H4   106.43  3.000
 E5Y  H5   C11  C14  109.48  3.000
 E5Y  H4   C11  C14  110.03  3.000
 E5Y  H5   C11  C8   109.53  3.000
 E5Y  H4   C11  C8   109.30  3.000
 E5Y  C14  C11  C8   111.91  3.000
 E5Y  H7   C18  H6   106.01  3.000
 E5Y  H7   C18  N21  107.48  3.000
 E5Y  H6   C18  N21  113.97  3.000
 E5Y  H7   C18  C4   109.17  3.000
 E5Y  H6   C18  C4   108.94  3.000
 E5Y  N21  C18  C4   111.05  3.000
 E5Y  H10  C14  H9   107.55  3.000
 E5Y  H10  C14  H8   107.65  3.000
 E5Y  H9   C14  H8   107.65  3.000
 E5Y  H10  C14  C11  111.18  3.000
 E5Y  H9   C14  C11  111.29  3.000
 E5Y  H8   C14  C11  111.33  3.000
 E5Y  H12  C23  H11  106.20  3.000
 E5Y  H12  C23  N21  112.19  3.000
 E5Y  H11  C23  N21  108.80  3.000
 E5Y  H12  C23  C26  110.07  3.000
 E5Y  H11  C23  C26  107.76  3.000
 E5Y  N21  C23  C26  111.58  3.000
 E5Y  H13  C26  O28  110.59  3.000
 E5Y  H13  C26  C30  107.24  3.000
 E5Y  O28  C26  C30  111.71  3.000
 E5Y  H13  C26  C23  108.93  3.000
 E5Y  C30  C26  C23  111.33  3.000
 E5Y  O28  C26  C23  107.04  3.000
 E5Y  H14  C30  N32  107.45  3.000
 E5Y  H14  C30  C63  109.18  3.000
 E5Y  N32  C30  C63  110.18  3.000
 E5Y  H14  C30  C26  108.48  3.000
 E5Y  N32  C30  C26  109.58  3.000
 E5Y  C63  C30  C26  111.84  3.000
 E5Y  O79  C34  N32  123.98  3.000
 E5Y  N32  C34  C35  114.12  3.000
 E5Y  O79  C34  C35  121.88  3.000
 E5Y  H15  C35  N37  106.98  3.000
 E5Y  H15  C35  C75  108.13  3.000
 E5Y  N37  C35  C75  112.20  3.000
 E5Y  H15  C35  C34  106.79  3.000
 E5Y  N37  C35  C34  109.92  3.000
 E5Y  C75  C35  C34  112.50  3.000
 E5Y  O70  C38  N37  122.68  3.000
 E5Y  O70  C38  C39  120.07  3.000
 E5Y  N37  C38  C39  117.25  3.000
 E5Y  H17  C39  H16  106.66  3.000
 E5Y  H17  C39  O42  111.34  3.000
 E5Y  H16  C39  O42  112.21  3.000
 E5Y  H17  C39  C38  107.61  3.000
 E5Y  H16  C39  C38  109.80  3.000
 E5Y  O42  C39  C38  109.09  3.000
 E5Y  H19  C43  H18  106.70  3.000
 E5Y  H19  C43  O42  110.56  3.000
 E5Y  H18  C43  O42  109.65  3.000
 E5Y  H19  C43  C46  108.63  3.000
 E5Y  H18  C43  C46  111.15  3.000
 E5Y  O42  C43  C46  110.10  3.000
 E5Y  H21  C46  H20  106.09  3.000
 E5Y  H21  C46  C49  109.75  3.000
 E5Y  H20  C46  C49  109.03  3.000
 E5Y  H21  C46  C43  106.94  3.000
 E5Y  H20  C46  C43  108.93  3.000
 E5Y  C49  C46  C43  115.67  3.000
 E5Y  H23  C49  H22  105.73  3.000
 E5Y  H23  C49  C52  108.98  3.000
 E5Y  H22  C49  C52  109.92  3.000
 E5Y  H23  C49  C46  107.97  3.000
 E5Y  H22  C49  C46  109.17  3.000
 E5Y  C52  C49  C46  114.67  3.000
 E5Y  H25  C52  H24  105.53  3.000
 E5Y  H25  C52  C55  109.91  3.000
 E5Y  H24  C52  C55  108.59  3.000
 E5Y  H25  C52  C49  109.99  3.000
 E5Y  H24  C52  C49  109.34  3.000
 E5Y  C55  C52  C49  113.18  3.000
 E5Y  H27  C55  H26  105.72  3.000
 E5Y  H27  C55  C58  109.99  3.000
 E5Y  H26  C55  C58  108.10  3.000
 E5Y  H27  C55  C52  108.99  3.000
 E5Y  H26  C55  C52  108.78  3.000
 E5Y  C58  C55  C52  114.86  3.000
 E5Y  H29  C58  H28  105.58  3.000
 E5Y  H29  C58  C61  108.70  3.000
 E5Y  H28  C58  C61  108.51  3.000
 E5Y  H29  C58  C55  108.84  3.000
 E5Y  H28  C58  C55  109.21  3.000
 E5Y  C61  C58  C55  115.54  3.000
 E5Y  H30  C61  C66  108.19  3.000
 E5Y  H30  C61  C63  108.09  3.000
 E5Y  C66  C61  C63  112.17  3.000
 E5Y  H30  C61  C58  107.82  3.000
 E5Y  C63  C61  C58  108.75  3.000
 E5Y  C66  C61  C58  111.66  3.000
 E5Y  H32  C63  H31  106.55  3.000
 E5Y  H32  C63  C61  107.94  3.000
 E5Y  H31  C63  C61  108.67  3.000
 E5Y  H32  C63  C30  108.23  3.000
 E5Y  H31  C63  C30  109.26  3.000
 E5Y  C61  C63  C30  115.80  3.000
 E5Y  H35  C66  H34  107.70  3.000
 E5Y  H35  C66  H33  106.84  3.000
 E5Y  H34  C66  H33  107.61  3.000
 E5Y  H35  C66  C61  112.10  3.000
 E5Y  H34  C66  C61  111.07  3.000
 E5Y  H33  C66  C61  111.29  3.000
 E5Y  N1   C7   C8   122.58  3.000
 E5Y  N1   C7   C5   105.44  3.000
 E5Y  C8   C7   C5   131.95  3.000
 E5Y  H41  C75  H40  107.82  3.000
 E5Y  H41  C75  H39  107.82  3.000
 E5Y  H40  C75  H39  108.31  3.000
 E5Y  H41  C75  C35  110.71  3.000
 E5Y  H40  C75  C35  112.72  3.000
 E5Y  H39  C75  C35  109.31  3.000
 E5Y  H42  N1   N3   119.64  3.000
 E5Y  H42  N1   C7   126.74  3.000
 E5Y  N3   N1   C7   113.62  3.000
 E5Y  H43  N21  C23  109.21  3.000
 E5Y  H43  N21  C18  108.86  3.000
 E5Y  C23  N21  C18  113.68  3.000
 E5Y  N1   N3   C4   104.88  3.000
 E5Y  H45  N32  C34  117.90  3.000
 E5Y  H45  N32  C30  116.52  3.000
 E5Y  C34  N32  C30  125.59  3.000
 E5Y  C71  N37  C38  124.14  3.000
 E5Y  C38  N37  C35  119.04  3.000
 E5Y  C71  N37  C35  116.43  3.000
 E5Y  H46  O28  C26  108.84  3.000
 E5Y  C43  O42  C39  113.13  3.000
 E5Y  H38  C71  H37  108.08  3.000
 E5Y  H38  C71  H36  106.55  3.000
 E5Y  H37  C71  H36  108.25  3.000
 E5Y  H38  C71  N37  109.36  3.000
 E5Y  H37  C71  N37  112.23  3.000
 E5Y  H36  C71  N37  112.13  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
 E5Y  CONST_01  C7   N1   N3   C4      0.00   0.0  0
 E5Y  CONST_02  N1   C7   C5   C4      0.00   0.0  0
 E5Y  CONST_03  N3   N1   C7   C5      0.00   0.0  0
 E5Y  CONST_04  N1   N3   C4   C5      0.00   0.0  0
 E5Y  CONST_05  N3   C4   C5   C7      0.00   0.0  0
 E5Y  CONST_06  C35  C34  N32  C30   180.00   0.0  0
 E5Y  CONST_07  C39  C38  N37  C35   180.00   0.0  0
 E5Y  CONST_08  C8   C7   C5   C4    180.00   0.0  0
 E5Y  CONST_09  N3   N1   C7   C8    180.00   0.0  0
 E5Y  CONST_10  N1   N3   C4   C18   180.00   0.0  0
 E5Y  CONST_11  C7   C5   C4   C18   180.00   0.0  0
 E5Y  CONST_12  O79  C34  N32  C30     0.00   0.0  0
 E5Y  CONST_13  O70  C38  N37  C35     0.00   0.0  0
 E5Y  CONST_14  C71  N37  C38  C39     0.00   0.0  0
 E5Y  CONST_15  H42  N1   N3   C4    180.00   0.0  0
 E5Y  CONST_16  H1   C5   C7   N1    180.00   0.0  0
 E5Y  CONST_17  H45  N32  C34  C35     0.00   0.0  0
 E5Y  CONST_18  O70  C38  N37  C71   180.00   0.0  0
 E5Y  Var_01    C46  C43  O42  C39   158.26  30.0  1
 E5Y  Var_02    C52  C49  C46  C43    58.47  30.0  1
 E5Y  Var_03    C55  C52  C49  C46   171.22  30.0  1
 E5Y  Var_04    C58  C55  C52  C49    55.49  30.0  1
 E5Y  Var_05    O42  C43  C46  C49    53.22  30.0  1
 E5Y  Var_06    C61  C58  C55  C52    56.84  30.0  1
 E5Y  Var_07    O42  C39  C38  N37   -62.63  30.0  1
 E5Y  Var_08    H16  C39  O42  C43    40.55  30.0  1
 E5Y  Var_09    C11  C8   C7   C5     36.78  30.0  2
 E5Y  Var_10    N21  C18  C4   C5     26.66  30.0  2
 E5Y  Var_11    H36  C71  N37  C35   150.14  30.0  3
 E5Y  Var_12    C23  N21  C18  C4     74.28  30.0  3
 E5Y  Var_13    C7   C8   C11  C14  -178.96  30.0  2
 E5Y  Var_14    C26  C23  N21  C18  -164.80  30.0  3
 E5Y  Var_15    H8   C14  C11  C8   -179.94  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
 E5Y  chir_01  C26  C23  O28  C30  negativ
 E5Y  chir_02  C30  N32  C63  C26  negativ
 E5Y  chir_03  C35  N37  C34  C75  positiv
 E5Y  chir_04  C61  C66  C63  C58  negativ

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
 E5Y  plan-1  C4   0.020
 E5Y  plan-1  C5   0.020
 E5Y  plan-1  C8   0.020
 E5Y  plan-1  C18  0.020
 E5Y  plan-1  C7   0.020
 E5Y  plan-1  N1   0.020
 E5Y  plan-1  N3   0.020
 E5Y  plan-1  H1   0.020
 E5Y  plan-1  H42  0.020
 E5Y  plan-2  C30  0.020
 E5Y  plan-2  C34  0.020
 E5Y  plan-2  C35  0.020
 E5Y  plan-2  N32  0.020
 E5Y  plan-2  O79  0.020
 E5Y  plan-2  H45  0.020
 E5Y  plan-3  C35  0.020
 E5Y  plan-3  C38  0.020
 E5Y  plan-3  C39  0.020
 E5Y  plan-3  N37  0.020
 E5Y  plan-3  O70  0.020
 E5Y  plan-3  C71  0.020

