# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 08:49:24 2021
#   Inital geometry file: a 189 line input string
#   Ligand name: (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCCCC[C@@H](C)C[C@H](NC(=O)c2cccc(c2)C1=O)[C@H](O)CNCc3cccc(c3)C(C)C
#
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
 E5D  E5D  (9R,11S)-3-ethyl-11-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9-methyl-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione  ligand  82  37  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E5D
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
 E5D  C1   C  CH3   0  -0.662  30.4368   7.0776  21.5873
 E5D  C2   C  CH2   0  -0.312  29.2597   8.0066  21.3310
 E5D  C4   C  CH2   0  -0.314  28.9335   8.9175  19.0456
 E5D  C5   C  CH2   0  -0.444  30.3661   8.9635  18.5263
 E5D  C6   C  CH2   0  -0.445  30.5249   9.9974  17.4174
 E5D  C8   C  CH2   0  -0.427  32.4733   8.7546  16.2824
 E5D  C10  C  CH3   0  -0.663  31.3847   8.9410  14.0071
 E5D  C11  C  CH2   0  -0.427  32.0923   6.6845  14.9043
 E5D  C12  C  CH1   0  -0.132  31.0586   5.7768  14.2262
 E5D  N13  N  NH1   0  -0.642  29.9290   5.6068  15.1217
 E5D  C18  C  CR6   0  -0.038  27.3615   6.5425  18.3971
 E5D  C14  C  C     0   0.517  28.6795   6.0351  14.8713
 E5D  C16  C  CR6   0  -0.004  27.7623   6.0926  16.0538
 E5D  C17  C  CR16  0  -0.315  28.2353   6.3982  17.3263
 E5D  C19  C  CR16  0  -0.276  26.0006   6.3381  18.1968
 E5D  C20  C  CR16  0  -0.232  25.5208   6.0464  16.9278
 E5D  C21  C  CR16  0  -0.274  26.3934   5.9369  15.8565
 E5D  C22  C  C     0   0.521  27.8597   6.8013  19.7872
 E5D  C24  C  CH1   0   0.050  31.6380   4.4006  13.8458
 E5D  C26  C  CH2   0  -0.278  30.6400   3.5771  13.0456
 E5D  C28  C  CH2   0  -0.330  30.3792   1.4714  11.8648
 E5D  C29  C  CR6   0   0.090  30.8004   1.8251  10.4562
 E5D  C30  C  CR16  0  -0.368  31.9696   2.5296  10.2025
 E5D  C31  C  CR6   0   0.188  32.3635   2.8500   8.9032
 E5D  C32  C  CR16  0  -0.352  31.5695   2.4272   7.8432
 E5D  C33  C  CR16  0  -0.229  30.3991   1.7140   8.0810
 E5D  C34  C  CR16  0  -0.324  30.0115   1.4222   9.3789
 E5D  C35  C  CH1   0  -0.323  33.6077   3.6747   8.6656
 E5D  C36  C  CH3   0  -0.650  33.4119   5.0998   9.1870
 E5D  C37  C  CH3   0  -0.645  34.8498   3.0340   9.2829
 E5D  C7   C  CH2   0  -0.434  31.9387  10.0740  16.8413
 E5D  C9   C  CH1   0  -0.237  31.5645   8.0790  15.2532
 E5D  N27  N  NH1   0  -0.607  31.0981   2.2109  12.8777
 E5D  N3   N  NT    0  -0.446  28.6802   7.8485  20.0004
 E5D  O23  O  O     0  -0.492  27.5137   6.0409  20.6838
 E5D  O25  O  OH1   0  -0.652  32.8009   4.5423  13.0618
 E5D  H1   H  HCH3  0   0.234  30.8488   7.2658  22.5792
 E5D  H2   H  HCH3  0   0.233  30.1346   6.0321  21.5442
 E5D  H3   H  HCH3  0   0.228  31.2324   7.2345  20.8590
 E5D  H4   H  HCH2  0   0.247  29.5798   9.0447  21.4234
 E5D  H5   H  HCH2  0   0.252  28.4871   7.8513  22.0851
 E5D  H6   H  HCH2  0   0.260  28.6942   9.8669  19.5340
 E5D  H7   H  HCH2  0   0.261  28.2379   8.8299  18.2122
 E5D  H8   H  HCH2  0   0.227  30.6513   7.9724  18.1626
 E5D  H9   H  HCH2  0   0.235  31.0594   9.1920  19.3424
 E5D  H10  H  HCH2  0   0.234  30.2487  10.9841  17.8012
 E5D  H11  H  HCH2  0   0.217  29.8065   9.7809  16.6185
 E5D  H12  H  HCH2  0   0.220  32.6443   8.0568  17.1079
 E5D  H13  H  HCH2  0   0.223  33.4572   8.9315  15.8344
 E5D  H14  H  HCH3  0   0.232  30.9219   9.8996  14.2460
 E5D  H15  H  HCH3  0   0.216  32.3498   9.1482  13.5380
 E5D  H16  H  HCH3  0   0.231  30.7501   8.4560  13.2642
 E5D  H17  H  HCH2  0   0.227  32.4361   6.1865  15.8197
 E5D  H18  H  HCH2  0   0.232  32.9682   6.7879  14.2585
 E5D  H19  H  HCH1  0   0.253  30.6837   6.2549  13.3185
 E5D  H20  H  HNH1  0   0.401  30.1402   5.2560  16.0432
 E5D  H21  H  HCR6  0   0.257  29.2949   6.5418  17.4942
 E5D  H22  H  HCR6  0   0.269  25.3112   6.4233  19.0266
 E5D  H23  H  HCR6  0   0.269  24.4592   5.9073  16.7739
 E5D  H24  H  HCR6  0   0.267  26.0111   5.7197  14.8680
 E5D  H25  H  HCH1  0   0.203  31.8683   3.8659  14.7815
 E5D  H26  H  HCH2  0   0.231  30.5293   4.0374  12.0592
 E5D  H27  H  HCH2  0   0.224  29.6517   3.6258  13.5205
 E5D  H28  H  HCH2  0   0.209  29.2855   1.5831  11.9400
 E5D  H29  H  HCH2  0   0.253  30.5785   0.4081  12.0259
 E5D  H30  H  HCR6  0   0.261  32.5682   2.8581  11.0441
 E5D  H31  H  HCR6  0   0.241  31.8607   2.6623   6.8258
 E5D  H32  H  HCR6  0   0.246  29.7840   1.3944   7.2489
 E5D  H33  H  HCR6  0   0.239  29.0911   0.8775   9.5596
 E5D  H34  H  HCH1  0   0.234  33.7652   3.7308   7.5839
 E5D  H35  H  HCH3  0   0.227  32.5615   5.5834   8.7040
 E5D  H36  H  HCH3  0   0.226  33.2289   5.1037  10.2638
 E5D  H37  H  HCH3  0   0.225  34.2968   5.7089   8.9939
 E5D  H38  H  HCH3  0   0.229  35.0035   2.0203   8.9107
 E5D  H39  H  HCH3  0   0.228  35.7407   3.6169   9.0423
 E5D  H40  H  HCH3  0   0.217  34.7742   2.9838  10.3706
 E5D  H41  H  HCH2  0   0.225  32.6220  10.4222  17.6220
 E5D  H42  H  HCH2  0   0.226  31.9583  10.8430  16.0646
 E5D  H43  H  HCH1  0   0.212  30.5806   7.9540  15.7186
 E5D  H44  H  HNH1  0   0.352  31.0160   1.7219  13.7591
 E5D  H46  H  HOH1  0   0.455  33.5420   4.7553  13.6360
 E5D  O15  O  O     0  -0.475  28.2909   6.3849  13.7660

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
 E5D  C35  C36  single    1.530  0.020  1.530
 E5D  C35  C37  single    1.528  0.020  1.528
 E5D  C35  C31  single    1.511  0.020  1.511
 E5D  C32  C31  aromatic  1.390  0.020  1.390
 E5D  C32  C33  aromatic  1.391  0.020  1.391
 E5D  C31  C30  aromatic  1.395  0.020  1.395
 E5D  C33  C34  aromatic  1.386  0.020  1.386
 E5D  C30  C29  aromatic  1.388  0.020  1.388
 E5D  C34  C29  aromatic  1.395  0.020  1.395
 E5D  C29  C28  single    1.512  0.020  1.512
 E5D  C28  N27  single    1.446  0.020  1.446
 E5D  N27  C26  single    1.451  0.020  1.451
 E5D  C26  C24  single    1.521  0.020  1.521
 E5D  O25  C24  single    1.410  0.020  1.410
 E5D  O15  C14  double    1.223  0.020  1.223
 E5D  C10  C9   single    1.526  0.020  1.526
 E5D  C24  C12  single    1.541  0.020  1.541
 E5D  C12  C11  single    1.534  0.020  1.534
 E5D  C12  N13  single    1.451  0.020  1.451
 E5D  C14  N13  single    1.344  0.020  1.344
 E5D  C14  C16  single    1.498  0.020  1.498
 E5D  C11  C9   single    1.531  0.020  1.531
 E5D  C9   C8   single    1.530  0.020  1.530
 E5D  C21  C16  single    1.392  0.020  1.392
 E5D  C21  C20  aromatic  1.386  0.020  1.386
 E5D  C16  C17  aromatic  1.392  0.020  1.392
 E5D  C8   C7   single    1.529  0.020  1.529
 E5D  C20  C19  aromatic  1.388  0.020  1.388
 E5D  C7   C6   single    1.529  0.020  1.529
 E5D  C17  C18  aromatic  1.390  0.020  1.390
 E5D  C6   C5   single    1.524  0.020  1.524
 E5D  C19  C18  single    1.391  0.020  1.391
 E5D  C18  C22  single    1.499  0.020  1.499
 E5D  C5   C4   single    1.525  0.020  1.525
 E5D  C4   N3   single    1.455  0.020  1.455
 E5D  C22  N3   single    1.347  0.020  1.347
 E5D  C22  O23  double    1.225  0.020  1.225
 E5D  N3   C2   single    1.460  0.020  1.460
 E5D  C2   C1   single    1.521  0.020  1.521
 E5D  C1   H1   single    0.970  0.020  1.090
 E5D  C1   H2   single    0.970  0.020  1.090
 E5D  C1   H3   single    0.970  0.020  1.090
 E5D  C2   H4   single    0.970  0.020  1.090
 E5D  C2   H5   single    0.970  0.020  1.090
 E5D  C4   H6   single    0.970  0.020  1.090
 E5D  C4   H7   single    0.970  0.020  1.090
 E5D  C5   H8   single    0.970  0.020  1.090
 E5D  C5   H9   single    0.970  0.020  1.090
 E5D  C6   H10  single    0.970  0.020  1.090
 E5D  C6   H11  single    0.970  0.020  1.090
 E5D  C8   H12  single    0.970  0.020  1.090
 E5D  C8   H13  single    0.970  0.020  1.090
 E5D  C10  H14  single    0.970  0.020  1.090
 E5D  C10  H15  single    0.970  0.020  1.090
 E5D  C10  H16  single    0.970  0.020  1.090
 E5D  C11  H17  single    0.970  0.020  1.090
 E5D  C11  H18  single    0.970  0.020  1.090
 E5D  C12  H19  single    0.970  0.020  1.090
 E5D  N13  H20  single    0.860  0.020  1.020
 E5D  C17  H21  single    0.930  0.020  1.080
 E5D  C19  H22  single    0.930  0.020  1.080
 E5D  C20  H23  single    0.930  0.020  1.080
 E5D  C21  H24  single    0.930  0.020  1.080
 E5D  C24  H25  single    0.970  0.020  1.090
 E5D  C26  H26  single    0.970  0.020  1.090
 E5D  C26  H27  single    0.970  0.020  1.090
 E5D  C28  H28  single    0.970  0.020  1.090
 E5D  C28  H29  single    0.970  0.020  1.090
 E5D  C30  H30  single    0.930  0.020  1.080
 E5D  C32  H31  single    0.930  0.020  1.080
 E5D  C33  H32  single    0.930  0.020  1.080
 E5D  C34  H33  single    0.930  0.020  1.080
 E5D  C35  H34  single    0.970  0.020  1.090
 E5D  C36  H35  single    0.970  0.020  1.090
 E5D  C36  H36  single    0.970  0.020  1.090
 E5D  C36  H37  single    0.970  0.020  1.090
 E5D  C37  H38  single    0.970  0.020  1.090
 E5D  C37  H39  single    0.970  0.020  1.090
 E5D  C37  H40  single    0.970  0.020  1.090
 E5D  C7   H41  single    0.970  0.020  1.090
 E5D  C7   H42  single    0.970  0.020  1.090
 E5D  C9   H43  single    0.970  0.020  1.090
 E5D  N27  H44  single    0.890  0.020  1.040
 E5D  O25  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
 E5D  H3   C1   H2   108.32  3.000
 E5D  H3   C1   H1   107.89  3.000
 E5D  H2   C1   H1   107.85  3.000
 E5D  H3   C1   C2   111.37  3.000
 E5D  H2   C1   C2   111.40  3.000
 E5D  H1   C1   C2   109.89  3.000
 E5D  H5   C2   H4   106.55  3.000
 E5D  H5   C2   N3   109.48  3.000
 E5D  H4   C2   N3   107.27  3.000
 E5D  H5   C2   C1   110.16  3.000
 E5D  H4   C2   C1   109.87  3.000
 E5D  N3   C2   C1   113.24  3.000
 E5D  H7   C4   H6   105.76  3.000
 E5D  H7   C4   N3   109.38  3.000
 E5D  H6   C4   N3   107.85  3.000
 E5D  H7   C4   C5   110.00  3.000
 E5D  H6   C4   C5   109.35  3.000
 E5D  N3   C4   C5   114.15  3.000
 E5D  H9   C5   H8   105.78  3.000
 E5D  H9   C5   C6   109.56  3.000
 E5D  H8   C5   C6   110.21  3.000
 E5D  H9   C5   C4   110.33  3.000
 E5D  H8   C5   C4   109.33  3.000
 E5D  C6   C5   C4   111.48  3.000
 E5D  H11  C6   H10  105.57  3.000
 E5D  H11  C6   C7   109.97  3.000
 E5D  H10  C6   C7   108.69  3.000
 E5D  H11  C6   C5   109.15  3.000
 E5D  H10  C6   C5   109.28  3.000
 E5D  C7   C6   C5   113.86  3.000
 E5D  H13  C8   H12  105.73  3.000
 E5D  H13  C8   C9   109.25  3.000
 E5D  H12  C8   C9   108.58  3.000
 E5D  H13  C8   C7   108.91  3.000
 E5D  H12  C8   C7   109.21  3.000
 E5D  C9   C8   C7   114.77  3.000
 E5D  H16  C10  H15  107.80  3.000
 E5D  H16  C10  H14  107.04  3.000
 E5D  H15  C10  H14  107.58  3.000
 E5D  H16  C10  C9   111.94  3.000
 E5D  H15  C10  C9   110.71  3.000
 E5D  H14  C10  C9   111.57  3.000
 E5D  H18  C11  H17  106.55  3.000
 E5D  H18  C11  C9   108.94  3.000
 E5D  H17  C11  C9   109.34  3.000
 E5D  H18  C11  C12  109.56  3.000
 E5D  H17  C11  C12  108.14  3.000
 E5D  C9   C11  C12  114.04  3.000
 E5D  H19  C12  C24  108.35  3.000
 E5D  H19  C12  N13  107.27  3.000
 E5D  C24  C12  N13  109.90  3.000
 E5D  H19  C12  C11  109.86  3.000
 E5D  N13  C12  C11  108.73  3.000
 E5D  C24  C12  C11  112.59  3.000
 E5D  H20  N13  C14  118.41  3.000
 E5D  H20  N13  C12  116.20  3.000
 E5D  C14  N13  C12  124.83  3.000
 E5D  C22  C18  C19  118.95  3.000
 E5D  C22  C18  C17  121.57  3.000
 E5D  C19  C18  C17  119.28  3.000
 E5D  O15  C14  C16  120.54  3.000
 E5D  C16  C14  N13  115.74  3.000
 E5D  O15  C14  N13  123.70  3.000
 E5D  C21  C16  C17  119.24  3.000
 E5D  C17  C16  C14  121.49  3.000
 E5D  C21  C16  C14  119.08  3.000
 E5D  H21  C17  C16  120.25  3.000
 E5D  H21  C17  C18  118.83  3.000
 E5D  C16  C17  C18  120.91  3.000
 E5D  H22  C19  C20  119.83  3.000
 E5D  H22  C19  C18  120.10  3.000
 E5D  C20  C19  C18  120.06  3.000
 E5D  H23  C20  C21  119.85  3.000
 E5D  H23  C20  C19  119.76  3.000
 E5D  C21  C20  C19  120.39  3.000
 E5D  H24  C21  C20  119.98  3.000
 E5D  H24  C21  C16  119.97  3.000
 E5D  C20  C21  C16  120.05  3.000
 E5D  O23  C22  N3   122.58  3.000
 E5D  O23  C22  C18  118.52  3.000
 E5D  N3   C22  C18  118.90  3.000
 E5D  H25  C24  O25  110.40  3.000
 E5D  H25  C24  C26  108.73  3.000
 E5D  O25  C24  C26  107.64  3.000
 E5D  H25  C24  C12  107.60  3.000
 E5D  O25  C24  C12  110.96  3.000
 E5D  C26  C24  C12  111.51  3.000
 E5D  H27  C26  H26  106.28  3.000
 E5D  H27  C26  N27  112.10  3.000
 E5D  H26  C26  N27  108.89  3.000
 E5D  H27  C26  C24  109.82  3.000
 E5D  H26  C26  C24  108.23  3.000
 E5D  N27  C26  C24  111.32  3.000
 E5D  H29  C28  H28  105.62  3.000
 E5D  H29  C28  N27  107.67  3.000
 E5D  H28  C28  N27  113.19  3.000
 E5D  H29  C28  C29  108.29  3.000
 E5D  H28  C28  C29  108.44  3.000
 E5D  N27  C28  C29  113.24  3.000
 E5D  C34  C29  C30  118.80  3.000
 E5D  C34  C29  C28  119.63  3.000
 E5D  C30  C29  C28  121.56  3.000
 E5D  H30  C30  C31  119.85  3.000
 E5D  H30  C30  C29  118.50  3.000
 E5D  C31  C30  C29  121.63  3.000
 E5D  C35  C31  C32  121.08  3.000
 E5D  C32  C31  C30  118.62  3.000
 E5D  C35  C31  C30  120.27  3.000
 E5D  H31  C32  C33  119.84  3.000
 E5D  H31  C32  C31  119.75  3.000
 E5D  C33  C32  C31  120.41  3.000
 E5D  H32  C33  C34  119.91  3.000
 E5D  H32  C33  C32  119.86  3.000
 E5D  C34  C33  C32  120.23  3.000
 E5D  H33  C34  C33  119.95  3.000
 E5D  H33  C34  C29  119.76  3.000
 E5D  C33  C34  C29  120.30  3.000
 E5D  H34  C35  C37  107.68  3.000
 E5D  H34  C35  C36  107.90  3.000
 E5D  C37  C35  C36  110.91  3.000
 E5D  H34  C35  C31  107.57  3.000
 E5D  C37  C35  C31  112.15  3.000
 E5D  C36  C35  C31  110.44  3.000
 E5D  H37  C36  H36  107.95  3.000
 E5D  H37  C36  H35  107.84  3.000
 E5D  H36  C36  H35  107.71  3.000
 E5D  H37  C36  C35  110.84  3.000
 E5D  H36  C36  C35  111.14  3.000
 E5D  H35  C36  C35  111.21  3.000
 E5D  H40  C37  H39  107.51  3.000
 E5D  H40  C37  H38  107.88  3.000
 E5D  H39  C37  H38  107.82  3.000
 E5D  H40  C37  C35  111.44  3.000
 E5D  H39  C37  C35  110.53  3.000
 E5D  H38  C37  C35  111.49  3.000
 E5D  H42  C7   H41  105.77  3.000
 E5D  H42  C7   C8   109.94  3.000
 E5D  H41  C7   C8   108.47  3.000
 E5D  H42  C7   C6   108.64  3.000
 E5D  H41  C7   C6   108.94  3.000
 E5D  C8   C7   C6   114.70  3.000
 E5D  H43  C9   C11  107.60  3.000
 E5D  H43  C9   C10  107.79  3.000
 E5D  C11  C9   C10  111.66  3.000
 E5D  H43  C9   C8   107.34  3.000
 E5D  C11  C9   C8   110.52  3.000
 E5D  C10  C9   C8   111.70  3.000
 E5D  H44  N27  C28  108.84  3.000
 E5D  H44  N27  C26  109.20  3.000
 E5D  C28  N27  C26  113.95  3.000
 E5D  C22  N3   C4   124.96  3.000
 E5D  C22  N3   C2   118.04  3.000
 E5D  C4   N3   C2   116.70  3.000
 E5D  H46  O25  C24  109.03  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
 E5D  CONST_01  C21  C16  C17  C18     0.00   0.0  0
 E5D  CONST_02  C21  C20  C19  C18     0.00   0.0  0
 E5D  CONST_03  C19  C20  C21  C16     0.00   0.0  0
 E5D  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 E5D  CONST_05  C20  C21  C16  C17     0.00   0.0  0
 E5D  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 E5D  CONST_07  C32  C31  C30  C29     0.00   0.0  0
 E5D  CONST_08  C32  C33  C34  C29     0.00   0.0  0
 E5D  CONST_09  C33  C32  C31  C30     0.00   0.0  0
 E5D  CONST_10  C33  C34  C29  C30     0.00   0.0  0
 E5D  CONST_11  C34  C33  C32  C31     0.00   0.0  0
 E5D  CONST_12  C34  C29  C30  C31     0.00   0.0  0
 E5D  CONST_13  C18  C22  N3   C4      0.00   0.0  0
 E5D  CONST_15  C31  C30  C29  C28   180.00   0.0  0
 E5D  CONST_16  C33  C34  C29  C28   180.00   0.0  0
 E5D  CONST_17  C35  C31  C30  C29   180.00   0.0  0
 E5D  CONST_18  C35  C31  C32  C33   180.00   0.0  0
 E5D  CONST_19  C18  C22  N3   C2    180.00   0.0  0
 E5D  CONST_20  O23  C22  N3   C4    180.00   0.0  0
 E5D  CONST_21  O15  C14  N13  C12     0.00   0.0  0
 E5D  CONST_22  H23  C20  C19  C18   180.00   0.0  0
 E5D  CONST_23  H24  C21  C16  C14     0.00   0.0  0
 E5D  CONST_24  H21  C17  C16  C14     0.00   0.0  0
 E5D  CONST_25  H22  C19  C18  C17   180.00   0.0  0
 E5D  CONST_26  H32  C33  C34  C29   180.00   0.0  0
 E5D  CONST_27  H31  C32  C31  C30   180.00   0.0  0
 E5D  CONST_28  H33  C34  C29  C30   180.00   0.0  0
 E5D  CONST_29  H30  C30  C31  C32   180.00   0.0  0
 E5D  CONST_30  H20  N13  C14  C16     0.00   0.0  0
 E5D  CONST_31  O23  C22  N3   C2      0.00   0.0  0
 E5D  Var_01    C7   C6   C5   C4   -179.12  30.0  1
 E5D  Var_02    C8   C7   C6   C5     57.06  30.0  1
 E5D  Var_03    C22  N3   C4   C5   -114.27  30.0  1
 E5D  Var_04    C9   C8   C7   C6     53.29  30.0  1
 E5D  Var_05    N3   C4   C5   C6    173.48  30.0  1
 E5D  Var_06    C21  C16  C14  N13  -151.81  30.0  1
 E5D  Var_07    N3   C22  C18  C17    54.49  30.0  1
 E5D  Var_08    C4   N3   C2   C1   -107.51  30.0  1
 E5D  Var_09    C36  C35  C31  C30   -67.04  30.0  2
 E5D  Var_10    N27  C28  C29  C30    14.84  30.0  2
 E5D  Var_11    C29  C28  N27  C26    77.30  30.0  2
 E5D  Var_12    H35  C36  C35  C31   -58.49  30.0  3
 E5D  Var_13    H38  C37  C35  C31    56.51  30.0  3
 E5D  Var_14    H1   C1   C2   N3    177.96  30.0  3
 E5D  Var_15    C28  N27  C26  C24  -165.46  30.0  1

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
 E5D  chir_01  C12  C24  C11  N13  positiv
 E5D  chir_02  C24  O25  C12  C26  negativ
 E5D  chir_03  C9   C8   C11  C10  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
 E5D  plan-1  C18  0.020
 E5D  plan-1  C14  0.020
 E5D  plan-1  C16  0.020
 E5D  plan-1  C17  0.020
 E5D  plan-1  C19  0.020
 E5D  plan-1  C20  0.020
 E5D  plan-1  C21  0.020
 E5D  plan-1  C22  0.020
 E5D  plan-1  H21  0.020
 E5D  plan-1  H22  0.020
 E5D  plan-1  H23  0.020
 E5D  plan-1  H24  0.020
 E5D  plan-2  C28  0.020
 E5D  plan-2  C29  0.020
 E5D  plan-2  C30  0.020
 E5D  plan-2  C31  0.020
 E5D  plan-2  C32  0.020
 E5D  plan-2  C33  0.020
 E5D  plan-2  C34  0.020
 E5D  plan-2  C35  0.020
 E5D  plan-2  H30  0.020
 E5D  plan-2  H31  0.020
 E5D  plan-2  H32  0.020
 E5D  plan-2  H33  0.020
 E5D  plan-3  C12  0.020
 E5D  plan-3  N13  0.020
 E5D  plan-3  C14  0.020
 E5D  plan-3  C16  0.020
 E5D  plan-3  H20  0.020
 E5D  plan-3  O15  0.020
 E5D  plan-4  C2   0.020
 E5D  plan-4  C4   0.020
 E5D  plan-4  C18  0.020
 E5D  plan-4  C22  0.020
 E5D  plan-4  N3   0.020
 E5D  plan-4  O23  0.020

