# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 19:26:33 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N[C@@H](CSC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCc3cccnc3
#
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
 DEJ  DEJ  'tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-2-yl]carbamate'  ligand  76  37  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DEJ
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
 DEJ  C01  C  CH3   0  -0.670  -0.9095  -3.0531  -2.1865
 DEJ  C02  C  CH1   0  -0.102  -2.0215  -2.5513  -1.2762
 DEJ  C03  C  CH3   0  -0.673  -2.1869  -3.4734  -0.0670
 DEJ  C05  C  CH1   0  -0.161  -2.6692  -0.5198  -0.0411
 DEJ  C06  C  CH2   0  -0.574  -2.2737   0.9388   0.2063
 DEJ  C08  C  CH2   0  -0.569   0.3327   1.5129  -0.6386
 DEJ  C09  C  CH1   0  -0.063   1.7959   1.7794  -0.2931
 DEJ  C10  C  CH2   0  -0.536   2.6205   1.9632  -1.5765
 DEJ  C11  C  CR5   0   0.023   4.0391   2.3440  -1.3101
 DEJ  C12  C  CR15  0  -0.081   4.5164   3.6112  -1.1218
 DEJ  C14  C  CR56  0   0.352   6.2883   2.2856  -0.8788
 DEJ  C15  C  CR56  0   0.025   5.1666   1.4717  -1.1587
 DEJ  C16  C  CR16  0  -0.373   5.3441   0.0856  -1.2466
 DEJ  C17  C  CR16  0  -0.273   6.6047  -0.4439  -1.0522
 DEJ  C18  C  CR16  0  -0.285   7.7041   0.3841  -0.7681
 DEJ  C19  C  CR16  0  -0.307   7.5625   1.7553  -0.6787
 DEJ  C24  C  CT    0   0.195   3.0071  -2.6011   1.5199
 DEJ  C25  C  CH3   0  -0.672   4.0116  -3.0766   0.4776
 DEJ  C26  C  CH3   0  -0.683   1.6665  -3.3127   1.3739
 DEJ  C27  C  CH3   0  -0.659   3.5599  -2.8381   2.9203
 DEJ  C28  C  C     0   0.545  -4.0727  -0.4935  -0.6479
 DEJ  C32  C  CR6   0   0.031  -7.1449   0.3503   0.5176
 DEJ  C33  C  CR16  0  -0.179  -6.7780   1.6589   0.2174
 DEJ  C34  C  CR16  0  -0.317  -7.4372   2.7038   0.8408
 DEJ  C35  C  CR16  0  -0.069  -8.4457   2.4050   1.7477
 DEJ  C37  C  CR16  0  -0.105  -8.1670   0.1699   1.4405
 DEJ  N04  N  NH1   0  -0.596  -1.7469  -1.1550  -0.9486
 DEJ  N13  N  NR15  0  -0.687   5.8573   3.5788  -0.8610
 DEJ  N20  N  NH1   0  -0.663   2.3550   0.8024   0.6181
 DEJ  N36  N  N     0  -0.400  -8.8084   1.1644   2.0445
 DEJ  O22  O  O     0  -0.512   1.9022  -1.0656  -0.5884
 DEJ  O23  O  O2    0  -0.503   2.8566  -1.1600   1.4660
 DEJ  O29  O  O     0  -0.489  -4.2754  -0.1141  -1.7908
 DEJ  S07  S  S2    0  -0.022  -0.5974   1.1283   0.8771
 DEJ  H1   H  HCH3  0   0.227   0.0401  -3.1049  -1.6494
 DEJ  H2   H  HCH3  0   0.227  -1.1341  -4.0518  -2.5612
 DEJ  H3   H  HCH3  0   0.230  -0.7742  -2.3896  -3.0409
 DEJ  H4   H  HCH1  0   0.225  -2.9540  -2.5761  -1.8503
 DEJ  H5   H  HCH3  0   0.223  -3.0554  -3.2128   0.5393
 DEJ  H6   H  HCH3  0   0.231  -2.3211  -4.5067  -0.3900
 DEJ  H7   H  HCH3  0   0.221  -1.3050  -3.4348   0.5771
 DEJ  H8   H  HCH1  0   0.233  -2.7164  -1.0172   0.9402
 DEJ  H9   H  HCH2  0   0.280  -2.3482   1.5197  -0.7140
 DEJ  H10  H  HCH2  0   0.285  -2.9576   1.3808   0.9329
 DEJ  H11  H  HCH2  0   0.277  -0.0849   2.4149  -1.0890
 DEJ  H12  H  HCH2  0   0.273   0.2291   0.6992  -1.3531
 DEJ  H13  H  HCH1  0   0.271   1.8344   2.7207   0.2590
 DEJ  H14  H  HCH2  0   0.247   2.5723   1.0498  -2.1728
 DEJ  H15  H  HCH2  0   0.249   2.1341   2.7411  -2.1711
 DEJ  H16  H  HCR5  0   0.279   3.9891   4.5522  -1.1594
 DEJ  H17  H  HCR6  0   0.236   4.5074  -0.5664  -1.4647
 DEJ  H18  H  HCR6  0   0.242   6.7524  -1.5144  -1.1192
 DEJ  H19  H  HCR6  0   0.247   8.6797  -0.0601  -0.6173
 DEJ  H20  H  HCR6  0   0.257   8.4100   2.3938  -0.4622
 DEJ  H21  H  HCH3  0   0.235   4.9569  -2.5393   0.5718
 DEJ  H22  H  HCH3  0   0.234   4.2150  -4.1372   0.6321
 DEJ  H23  H  HCH3  0   0.244   3.6418  -2.9542  -0.5390
 DEJ  H24  H  HCH3  0   0.233   1.7911  -4.3606   1.6499
 DEJ  H25  H  HCH3  0   0.233   0.9167  -2.8818   2.0397
 DEJ  H26  H  HCH3  0   0.256   1.2875  -3.2757   0.3560
 DEJ  H27  H  HCH3  0   0.237   4.5032  -2.3119   3.0745
 DEJ  H28  H  HCH3  0   0.236   2.8540  -2.5106   3.6852
 DEJ  H29  H  HCH3  0   0.229   3.7418  -3.9024   3.0686
 DEJ  H30  H  HCH2  0   0.275  -6.9222  -1.7558   0.2180
 DEJ  H31  H  HCH2  0   0.275  -6.5650  -0.7909  -1.2018
 DEJ  H32  H  HCR6  0   0.268  -5.9919   1.8587  -0.5011
 DEJ  H33  H  HCR6  0   0.272  -7.1798   3.7329   0.6311
 DEJ  H34  H  HCR6  0   0.265  -8.9803   3.2020   2.2525
 DEJ  H35  H  HCR6  0   0.260  -8.4828  -0.8357   1.7029
 DEJ  H36  H  HNH1  0   0.352  -0.8154  -1.0913  -0.5482
 DEJ  H38  H  HNR5  0   0.407   6.4315   4.3871  -0.6916
 DEJ  H39  H  HNH1  0   0.399   2.7754   1.1458   1.4649
 DEJ  H40  H  HNH1  0   0.405  -4.7933  -1.1425   1.1323
 DEJ  N30  N  NH1   0  -0.619  -5.0471  -0.8760   0.1945
 DEJ  C21  C  C     0   0.785   2.3362  -0.5288   0.4127
 DEJ  C31  C  CH2   0  -0.387  -6.4573  -0.8282  -0.1185

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
 DEJ  C19  C18  aromatic  1.381  0.020  1.381
 DEJ  C19  C14  aromatic  1.395  0.020  1.395
 DEJ  N13  C14  aromatic  1.363  0.020  1.363
 DEJ  N13  C12  aromatic  1.366  0.020  1.366
 DEJ  C18  C17  aromatic  1.405  0.020  1.405
 DEJ  C27  C24  single    1.524  0.020  1.524
 DEJ  C14  C15  aromatic  1.414  0.020  1.414
 DEJ  C26  C24  single    1.525  0.020  1.525
 DEJ  C12  C11  aromatic  1.367  0.020  1.367
 DEJ  C24  C25  single    1.524  0.020  1.524
 DEJ  C24  O23  single    1.450  0.020  1.450
 DEJ  O22  C21  double    1.216  0.020  1.216
 DEJ  C17  C16  aromatic  1.381  0.020  1.381
 DEJ  C15  C11  aromatic  1.434  0.020  1.434
 DEJ  C15  C16  aromatic  1.400  0.020  1.400
 DEJ  C11  C10  single    1.493  0.020  1.493
 DEJ  C21  O23  single    1.334  0.020  1.334
 DEJ  C21  N20  single    1.347  0.020  1.347
 DEJ  C10  C09  single    1.537  0.020  1.537
 DEJ  N20  C09  single    1.448  0.020  1.448
 DEJ  C35  C34  aromatic  1.389  0.020  1.389
 DEJ  C35  N36  aromatic  1.326  0.020  1.326
 DEJ  C09  C08  single    1.527  0.020  1.527
 DEJ  C34  C33  aromatic  1.384  0.020  1.384
 DEJ  C03  C02  single    1.530  0.020  1.530
 DEJ  N36  C37  aromatic  1.329  0.020  1.329
 DEJ  C01  C02  single    1.522  0.020  1.522
 DEJ  C33  C32  aromatic  1.392  0.020  1.392
 DEJ  C08  S07  single    1.819  0.020  1.819
 DEJ  C02  N04  single    1.460  0.020  1.460
 DEJ  C37  C32  aromatic  1.389  0.020  1.389
 DEJ  S07  C06  single    1.816  0.020  1.816
 DEJ  C32  C31  single    1.506  0.020  1.506
 DEJ  C05  N04  single    1.441  0.020  1.441
 DEJ  C05  C06  single    1.531  0.020  1.531
 DEJ  C05  C28  single    1.529  0.020  1.529
 DEJ  N30  C31  single    1.445  0.020  1.445
 DEJ  N30  C28  single    1.344  0.020  1.344
 DEJ  C28  O29  double    1.221  0.020  1.221
 DEJ  C01  H1   single    0.970  0.020  1.090
 DEJ  C01  H2   single    0.970  0.020  1.090
 DEJ  C01  H3   single    0.970  0.020  1.090
 DEJ  C02  H4   single    0.970  0.020  1.090
 DEJ  C03  H5   single    0.970  0.020  1.090
 DEJ  C03  H6   single    0.970  0.020  1.090
 DEJ  C03  H7   single    0.970  0.020  1.090
 DEJ  C05  H8   single    0.970  0.020  1.090
 DEJ  C06  H9   single    0.970  0.020  1.090
 DEJ  C06  H10  single    0.970  0.020  1.090
 DEJ  C08  H11  single    0.970  0.020  1.090
 DEJ  C08  H12  single    0.970  0.020  1.090
 DEJ  C09  H13  single    0.970  0.020  1.090
 DEJ  C10  H14  single    0.970  0.020  1.090
 DEJ  C10  H15  single    0.970  0.020  1.090
 DEJ  C12  H16  single    0.930  0.020  1.080
 DEJ  C16  H17  single    0.930  0.020  1.080
 DEJ  C17  H18  single    0.930  0.020  1.080
 DEJ  C18  H19  single    0.930  0.020  1.080
 DEJ  C19  H20  single    0.930  0.020  1.080
 DEJ  C25  H21  single    0.970  0.020  1.090
 DEJ  C25  H22  single    0.970  0.020  1.090
 DEJ  C25  H23  single    0.970  0.020  1.090
 DEJ  C26  H24  single    0.970  0.020  1.090
 DEJ  C26  H25  single    0.970  0.020  1.090
 DEJ  C26  H26  single    0.970  0.020  1.090
 DEJ  C27  H27  single    0.970  0.020  1.090
 DEJ  C27  H28  single    0.970  0.020  1.090
 DEJ  C27  H29  single    0.970  0.020  1.090
 DEJ  C31  H30  single    0.970  0.020  1.090
 DEJ  C31  H31  single    0.970  0.020  1.090
 DEJ  C33  H32  single    0.930  0.020  1.080
 DEJ  C34  H33  single    0.930  0.020  1.080
 DEJ  C35  H34  single    0.930  0.020  1.080
 DEJ  C37  H35  single    0.930  0.020  1.080
 DEJ  N04  H36  single    0.890  0.020  1.040
 DEJ  N13  H38  single    0.860  0.020  1.020
 DEJ  N20  H39  single    0.860  0.020  1.020
 DEJ  N30  H40  single    0.860  0.020  1.020

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
 DEJ  H3   C01  H2   108.29  3.000
 DEJ  H3   C01  H1   107.84  3.000
 DEJ  H2   C01  H1   107.74  3.000
 DEJ  H3   C01  C02  111.02  3.000
 DEJ  H2   C01  C02  110.92  3.000
 DEJ  H1   C01  C02  110.90  3.000
 DEJ  H4   C02  N04  107.41  3.000
 DEJ  H4   C02  C03  107.98  3.000
 DEJ  N04  C02  C03  114.80  3.000
 DEJ  H4   C02  C01  107.52  3.000
 DEJ  N04  C02  C01  108.17  3.000
 DEJ  C03  C02  C01  110.67  3.000
 DEJ  H7   C03  H6   107.90  3.000
 DEJ  H7   C03  H5   107.85  3.000
 DEJ  H6   C03  H5   107.04  3.000
 DEJ  H7   C03  C02  110.94  3.000
 DEJ  H6   C03  C02  110.50  3.000
 DEJ  H5   C03  C02  112.42  3.000
 DEJ  H8   C05  N04  112.92  3.000
 DEJ  H8   C05  C28  108.79  3.000
 DEJ  N04  C05  C28  110.18  3.000
 DEJ  H8   C05  C06  107.30  3.000
 DEJ  C28  C05  C06  106.54  3.000
 DEJ  N04  C05  C06  110.86  3.000
 DEJ  H10  C06  H9   107.65  3.000
 DEJ  H10  C06  S07  106.88  3.000
 DEJ  H9   C06  S07  108.61  3.000
 DEJ  H10  C06  C05  109.36  3.000
 DEJ  H9   C06  C05  110.69  3.000
 DEJ  S07  C06  C05  113.42  3.000
 DEJ  H12  C08  H11  108.10  3.000
 DEJ  H12  C08  S07  109.90  3.000
 DEJ  H11  C08  S07  108.84  3.000
 DEJ  H12  C08  C09  111.74  3.000
 DEJ  H11  C08  C09  108.41  3.000
 DEJ  S07  C08  C09  109.77  3.000
 DEJ  H13  C09  N20  104.47  3.000
 DEJ  H13  C09  C10  107.47  3.000
 DEJ  N20  C09  C10  113.51  3.000
 DEJ  H13  C09  C08  107.38  3.000
 DEJ  N20  C09  C08  113.24  3.000
 DEJ  C10  C09  C08  110.26  3.000
 DEJ  H15  C10  H14  106.17  3.000
 DEJ  H15  C10  C11  109.78  3.000
 DEJ  H14  C10  C11  110.66  3.000
 DEJ  H15  C10  C09  107.49  3.000
 DEJ  H14  C10  C09  109.41  3.000
 DEJ  C11  C10  C09  113.05  3.000
 DEJ  C15  C11  C12  105.95  3.000
 DEJ  C15  C11  C10  127.67  3.000
 DEJ  C12  C11  C10  126.35  3.000
 DEJ  H16  C12  N13  120.45  3.000
 DEJ  H16  C12  C11  129.26  3.000
 DEJ  N13  C12  C11  110.29  3.000
 DEJ  N13  C14  C19  130.37  3.000
 DEJ  N13  C14  C15  107.33  3.000
 DEJ  C19  C14  C15  122.30  3.000
 DEJ  C16  C15  C14  118.80  3.000
 DEJ  C16  C15  C11  134.06  3.000
 DEJ  C14  C15  C11  107.14  3.000
 DEJ  H17  C16  C17  120.18  3.000
 DEJ  H17  C16  C15  120.71  3.000
 DEJ  C17  C16  C15  119.10  3.000
 DEJ  H18  C17  C18  119.23  3.000
 DEJ  H18  C17  C16  119.66  3.000
 DEJ  C18  C17  C16  121.11  3.000
 DEJ  H19  C18  C19  119.38  3.000
 DEJ  H19  C18  C17  119.43  3.000
 DEJ  C19  C18  C17  121.18  3.000
 DEJ  H20  C19  C18  121.20  3.000
 DEJ  H20  C19  C14  121.30  3.000
 DEJ  C18  C19  C14  117.50  3.000
 DEJ  O23  C24  C27  103.09  3.000
 DEJ  O23  C24  C26  111.65  3.000
 DEJ  C27  C24  C26  109.53  3.000
 DEJ  O23  C24  C25  110.68  3.000
 DEJ  C26  C24  C25  111.62  3.000
 DEJ  C27  C24  C25  109.93  3.000
 DEJ  H23  C25  H22  107.75  3.000
 DEJ  H23  C25  H21  108.63  3.000
 DEJ  H22  C25  H21  107.75  3.000
 DEJ  H23  C25  C24  112.32  3.000
 DEJ  H22  C25  C24  109.23  3.000
 DEJ  H21  C25  C24  111.00  3.000
 DEJ  H26  C26  H25  108.56  3.000
 DEJ  H26  C26  H24  108.03  3.000
 DEJ  H25  C26  H24  107.67  3.000
 DEJ  H26  C26  C24  112.36  3.000
 DEJ  H25  C26  C24  111.18  3.000
 DEJ  H24  C26  C24  108.89  3.000
 DEJ  H29  C27  H28  107.80  3.000
 DEJ  H29  C27  H27  107.91  3.000
 DEJ  H28  C27  H27  108.39  3.000
 DEJ  H29  C27  C24  109.72  3.000
 DEJ  H28  C27  C24  111.27  3.000
 DEJ  H27  C27  C24  111.62  3.000
 DEJ  O29  C28  N30  123.70  3.000
 DEJ  O29  C28  C05  121.94  3.000
 DEJ  N30  C28  C05  114.32  3.000
 DEJ  C37  C32  C33  117.35  3.000
 DEJ  C37  C32  C31  121.01  3.000
 DEJ  C33  C32  C31  121.63  3.000
 DEJ  H32  C33  C34  120.33  3.000
 DEJ  H32  C33  C32  120.51  3.000
 DEJ  C34  C33  C32  119.16  3.000
 DEJ  H33  C34  C35  120.28  3.000
 DEJ  H33  C34  C33  121.19  3.000
 DEJ  C35  C34  C33  118.52  3.000
 DEJ  H34  C35  N36  116.65  3.000
 DEJ  H34  C35  C34  120.25  3.000
 DEJ  N36  C35  C34  123.10  3.000
 DEJ  H35  C37  N36  116.28  3.000
 DEJ  H35  C37  C32  119.65  3.000
 DEJ  N36  C37  C32  124.06  3.000
 DEJ  H36  N04  C05  108.11  3.000
 DEJ  H36  N04  C02  108.71  3.000
 DEJ  C05  N04  C02  116.24  3.000
 DEJ  H38  N13  C14  125.74  3.000
 DEJ  H38  N13  C12  124.97  3.000
 DEJ  C14  N13  C12  109.29  3.000
 DEJ  H39  N20  C21  118.13  3.000
 DEJ  H39  N20  C09  117.44  3.000
 DEJ  C21  N20  C09  124.43  3.000
 DEJ  C37  N36  C35  117.80  3.000
 DEJ  C24  O23  C21  122.71  3.000
 DEJ  C08  S07  C06  100.73  3.000
 DEJ  H40  N30  C31  117.14  3.000
 DEJ  H40  N30  C28  118.44  3.000
 DEJ  C31  N30  C28  124.22  3.000
 DEJ  O23  C21  O22  125.49  3.000
 DEJ  O23  C21  N20  109.99  3.000
 DEJ  O22  C21  N20  124.52  3.000
 DEJ  H31  C31  H30  107.09  3.000
 DEJ  H31  C31  N30  108.24  3.000
 DEJ  H30  C31  N30  108.72  3.000
 DEJ  H31  C31  C32  110.38  3.000
 DEJ  H30  C31  C32  109.91  3.000
 DEJ  N30  C31  C32  112.33  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
 DEJ  CONST_01  C14  N13  C12  C11     0.00   0.0  0
 DEJ  CONST_02  C19  C14  C15  C11   180.00   0.0  0
 DEJ  CONST_03  N13  C14  C15  C11     0.00   0.0  0
 DEJ  CONST_04  C17  C16  C15  C11   180.00   0.0  0
 DEJ  CONST_05  C19  C14  N13  C12   180.00   0.0  0
 DEJ  CONST_06  C15  C14  N13  C12     0.00   0.0  0
 DEJ  CONST_07  C14  C15  C11  C12     0.00   0.0  0
 DEJ  CONST_08  C16  C15  C11  C12   180.00   0.0  0
 DEJ  CONST_09  C17  C18  C19  C14     0.00   0.0  0
 DEJ  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 DEJ  CONST_11  C18  C19  C14  C15     0.00   0.0  0
 DEJ  CONST_12  N13  C12  C11  C15     0.00   0.0  0
 DEJ  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 DEJ  CONST_14  C19  C18  C17  C16     0.00   0.0  0
 DEJ  CONST_15  C19  C14  C15  C16     0.00   0.0  0
 DEJ  CONST_16  N13  C14  C15  C16   180.00   0.0  0
 DEJ  CONST_17  N13  C14  C19  C18   180.00   0.0  0
 DEJ  CONST_18  C35  C34  C33  C32     0.00   0.0  0
 DEJ  CONST_19  C35  N36  C37  C32     0.00   0.0  0
 DEJ  CONST_20  N36  C35  C34  C33     0.00   0.0  0
 DEJ  CONST_21  N36  C37  C32  C33     0.00   0.0  0
 DEJ  CONST_22  C37  N36  C35  C34     0.00   0.0  0
 DEJ  CONST_23  C37  C32  C33  C34     0.00   0.0  0
 DEJ  CONST_24  N13  C12  C11  C10   180.00   0.0  0
 DEJ  CONST_25  C14  C15  C11  C10   180.00   0.0  0
 DEJ  CONST_26  C16  C15  C11  C10     0.00   0.0  0
 DEJ  CONST_27  C34  C33  C32  C31   180.00   0.0  0
 DEJ  CONST_28  N36  C37  C32  C31   180.00   0.0  0
 DEJ  CONST_29  H38  N13  C12  C11   180.00   0.0  0
 DEJ  CONST_30  H17  C16  C15  C11     0.00   0.0  0
 DEJ  CONST_31  H19  C18  C19  C14   180.00   0.0  0
 DEJ  CONST_32  H16  C12  N13  C14   180.00   0.0  0
 DEJ  CONST_33  H20  C19  C14  C15   180.00   0.0  0
 DEJ  CONST_34  H18  C17  C16  C15   180.00   0.0  0
 DEJ  CONST_35  H33  C34  C33  C32   180.00   0.0  0
 DEJ  CONST_36  H34  C35  C34  C33   180.00   0.0  0
 DEJ  CONST_37  H35  C37  C32  C33   180.00   0.0  0
 DEJ  CONST_38  H32  C33  C34  C35   180.00   0.0  0
 DEJ  CONST_39  C31  N30  C28  C05   180.00   0.0  0
 DEJ  CONST_40  O29  C28  N30  C31     0.00   0.0  0
 DEJ  CONST_41  H40  N30  C28  C05     0.00   0.0  0
 DEJ  Var_01    C12  C11  C10  C09   -86.22  30.0  3
 DEJ  Var_02    N30  C31  C32  C33    61.26  30.0  2
 DEJ  Var_03    C32  C31  N30  C28  -102.04  30.0  3
 DEJ  Var_04    C05  N04  C02  C01  -177.41  30.0  3
 DEJ  Var_05    C09  C08  S07  C06   177.45  30.0  2
 DEJ  Var_06    O22  C21  N20  C09     3.47  30.0  2
 DEJ  Var_07    C27  C24  O23  C21  -176.97  30.0  3
 DEJ  Var_08    H5   C03  C02  C01  -172.87  30.0  3
 DEJ  Var_09    H1   C01  C02  C03   -59.07  30.0  3
 DEJ  Var_10    H9   C06  S07  C08   -25.57  30.0  3
 DEJ  Var_11    H27  C27  C24  C25    59.13  30.0  3
 DEJ  Var_12    H24  C26  C24  C25    68.57  30.0  3
 DEJ  Var_13    H21  C25  C24  C26   178.26  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
 DEJ  chir_01  C05  N04  C06  C28  negativ
 DEJ  chir_02  C09  N20  C10  C08  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
 DEJ  plan-1  C32  0.020
 DEJ  plan-1  C33  0.020
 DEJ  plan-1  C34  0.020
 DEJ  plan-1  C35  0.020
 DEJ  plan-1  C37  0.020
 DEJ  plan-1  N36  0.020
 DEJ  plan-1  H32  0.020
 DEJ  plan-1  H33  0.020
 DEJ  plan-1  H34  0.020
 DEJ  plan-1  H35  0.020
 DEJ  plan-1  C31  0.020
 DEJ  plan-2  C10  0.020
 DEJ  plan-2  C11  0.020
 DEJ  plan-2  C12  0.020
 DEJ  plan-2  C14  0.020
 DEJ  plan-2  C15  0.020
 DEJ  plan-2  C16  0.020
 DEJ  plan-2  C17  0.020
 DEJ  plan-2  C18  0.020
 DEJ  plan-2  C19  0.020
 DEJ  plan-2  N13  0.020
 DEJ  plan-2  H16  0.020
 DEJ  plan-2  H17  0.020
 DEJ  plan-2  H18  0.020
 DEJ  plan-2  H19  0.020
 DEJ  plan-2  H20  0.020
 DEJ  plan-2  H38  0.020
 DEJ  plan-3  C05  0.020
 DEJ  plan-3  C28  0.020
 DEJ  plan-3  O29  0.020
 DEJ  plan-3  H40  0.020
 DEJ  plan-3  N30  0.020
 DEJ  plan-3  C31  0.020
 DEJ  plan-4  N20  0.020
 DEJ  plan-4  O22  0.020
 DEJ  plan-4  O23  0.020
 DEJ  plan-4  C21  0.020

