# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Sep 24 07:37:52 2022
#   Inital geometry file: a 214 line input string
#   Ligand name: (2S,3aS,6R,7aS)-2-[(4-carbamimidamidobutyl)carbamoyl]-1-[(2R,3R)-2-{[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino}-3-methylpentanoyl]octahydro-1H-indol-6-yl hydrogen sulfate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)[C@@H](NC(=O)[C@H](O)Cc1ccc(O)cc1)C(=O)N2[C@H]3C[C@@H](CC[C@H]3C[C@H]2C(=O)NCCCCNC(N)=N)O[S](O)(=O)=O
#
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
 AEB  AEB  "AERUGINOSIN 98-B"  peptide  91  45  .  2022-09-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_AEB
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
 AEB  O16  O  OH1   0  -0.709  14.5262  18.9805  10.3827
 AEB  C3   C  CR16  0  -0.291  13.5469  15.5024  11.8945
 AEB  C2   C  CR16  0  -0.322  12.3523  14.8175  11.7449
 AEB  C1   C  CR6   0   0.335  11.1427  15.4914  11.8971
 AEB  C6   C  CR16  0  -0.370  11.1546  16.8501  12.1998
 AEB  C5   C  CR16  0  -0.297  12.3626  17.5191  12.3414
 AEB  C4   C  CR6   0   0.117  13.5795  16.8623  12.1983
 AEB  O74  O  OC    0  -0.633  10.0032  14.7835  11.7443
 AEB  C11  C  CH2   0  -0.529  14.8874  17.5873  12.3200
 AEB  C12  C  CH1   0  -0.054  15.4017  18.0589  10.9521
 AEB  C15  C  C     0   0.497  16.8123  18.6261  11.1095
 AEB  O17  O  O     0  -0.500  17.7527  17.9162  11.4465
 AEB  N18  N  NH1   0  -0.637  16.9274  19.9365  10.8742
 AEB  C19  C  CH1   0  -0.152  18.1908  20.6285  10.9308
 AEB  C29  C  C     0   0.574  19.1075  20.0795   9.8319
 AEB  O31  O  O     0  -0.492  18.6492  19.8336   8.7234
 AEB  C20  C  CH1   0  -0.254  17.9400  22.1485  10.7906
 AEB  C21  C  CH2   0  -0.437  19.1726  22.9665  11.1814
 AEB  C22  C  CH3   0  -0.674  17.4064  22.5669   9.4215
 AEB  C23  C  CH3   0  -0.663  18.9181  24.4678  11.2261
 AEB  N32  N  NR5   0  -0.471  20.4144  19.9031  10.0872
 AEB  C33  C  CR15  0  -0.099  21.1477  20.1221  11.3295
 AEB  C34  C  CR15  0  -0.258  22.5349  20.4936  10.8036
 AEB  C35  C  CH2   0  -0.482  22.7012  19.5367   9.6249
 AEB  C36  C  CR15  0  -0.181  21.2970  19.4926   9.0016
 AEB  C37  C  CH2   0  -0.457  21.1630  18.8673  12.2074
 AEB  C39  C  CH1   0  -0.033  22.2113  18.9331  13.2970
 AEB  C42  C  CH2   0  -0.457  23.5918  19.2097  12.7342
 AEB  C43  C  CH2   0  -0.440  23.6255  20.4624  11.8663
 AEB  O49  O  OC2   0  -0.583  21.8011  20.0281  14.1842
 AEB  S51  S  S     0   1.655  22.0419  19.9570  15.7394
 AEB  O52  O  OS    0  -0.631  23.3645  19.4625  16.0326
 AEB  O53  O  OS    0  -0.709  20.9623  18.8963  16.2271
 AEB  O54  O  OS    0  -0.622  21.5882  21.2235  16.2379
 AEB  C55  C  C     0   0.567  20.9481  18.0966   8.4897
 AEB  O56  O  O     0  -0.486  20.6811  17.1873   9.2614
 AEB  N57  N  NH1   0  -0.628  21.0310  17.9496   7.1596
 AEB  C58  C  CH2   0  -0.301  20.7361  16.7202   6.4527
 AEB  C59  C  CH2   0  -0.429  19.3305  16.6876   5.8575
 AEB  C62  C  CH2   0  -0.480  18.2357  16.8020   6.9073
 AEB  C65  C  CH2   0  -0.257  16.8363  16.8105   6.3112
 AEB  N68  N  NH1   0  -0.640  15.8880  17.1810   7.3451
 AEB  C71  C  C     0   0.635  14.5371  17.2441   7.1835
 AEB  N73  N  N     0  -0.788  13.8360  17.9314   8.0266
 AEB  N72  N  NH2   0  -0.828  14.0222  16.5851   6.1074
 AEB  H2   H  HCR6  0   0.244  14.4784  14.9602  11.7745
 AEB  H1   H  HCR6  0   0.256  12.3527  13.7594  11.5134
 AEB  H4   H  HCR6  0   0.263  10.2222  17.3900  12.3247
 AEB  H3   H  HCR6  0   0.244  12.3503  18.5754  12.5810
 AEB  H47  H  H     0   0.470   9.2362  15.3513  11.8783
 AEB  H6   H  HCH2  0   0.253  15.6349  16.9347  12.7755
 AEB  H8   H  HOH1  0   0.472  14.2796  18.6503   9.4680
 AEB  H7   H  HCH1  0   0.229  15.5119  17.1689  10.3148
 AEB  H9   H  HNH1  0   0.401  16.1047  20.4105  10.5326
 AEB  H10  H  HCH1  0   0.276  18.6287  20.4546  11.9171
 AEB  H11  H  HCH1  0   0.246  17.1653  22.3668  11.5357
 AEB  H12  H  HCH2  0   0.232  19.5119  22.6472  12.1707
 AEB  H13  H  HCH2  0   0.227  19.9941  22.7624  10.4864
 AEB  H14  H  HCH3  0   0.239  17.0180  23.5834   9.4683
 AEB  H15  H  HCH3  0   0.225  18.1882  22.5491   8.6616
 AEB  H16  H  HCH3  0   0.233  16.5902  21.9366   9.0681
 AEB  H17  H  HCH3  0   0.234  19.7880  24.9913  11.6230
 AEB  H18  H  HCH3  0   0.226  18.7132  24.8817  10.2391
 AEB  H19  H  HCH3  0   0.220  18.0682  24.7037  11.8694
 AEB  H20  H  HCR5  0   0.279  20.7212  20.9542  11.8852
 AEB  H21  H  HCR5  0   0.262  22.4693  21.5113  10.4043
 AEB  H22  H  HCH2  0   0.269  23.4435  19.8804   8.9063
 AEB  H23  H  HCH2  0   0.254  23.0082  18.5458   9.9659
 AEB  H24  H  HCR5  0   0.274  21.2271  20.2196   8.1869
 AEB  H25  H  HCH2  0   0.267  20.1732  18.6962  12.6346
 AEB  H26  H  HCH2  0   0.262  21.3837  17.9916  11.5947
 AEB  H27  H  HCH1  0   0.283  22.2099  17.9942  13.8571
 AEB  H28  H  HCH2  0   0.262  24.3252  19.2866  13.5377
 AEB  H29  H  HCH2  0   0.246  23.8756  18.3281  12.1530
 AEB  H30  H  HCH2  0   0.248  24.6043  20.5502  11.3899
 AEB  H31  H  HCH2  0   0.239  23.5201  21.3450  12.5017
 AEB  H32  H  H     0   0.510  21.3105  17.9896  16.2713
 AEB  H33  H  HNH1  0   0.398  21.1852  18.7729   6.5993
 AEB  H34  H  HCH2  0   0.254  21.4727  16.6014   5.6568
 AEB  H35  H  HCH2  0   0.243  20.8734  15.8877   7.1419
 AEB  H36  H  HCH2  0   0.224  19.2267  17.4984   5.1295
 AEB  H37  H  HCH2  0   0.230  19.2251  15.7549   5.2956
 AEB  H38  H  HCH2  0   0.229  18.3199  15.9851   7.6286
 AEB  H39  H  HCH2  0   0.249  18.3773  17.7300   7.4645
 AEB  H40  H  HCH2  0   0.224  16.7974  17.5020   5.4602
 AEB  H41  H  HCH2  0   0.233  16.6042  15.8149   5.9254
 AEB  H42  H  HNH1  0   0.387  16.2356  17.8673   7.9966
 AEB  H45  H  H     0   0.337  12.8428  17.8579   7.8494
 AEB  H43  H  HNH2  0   0.398  13.0295  16.4172   6.1143
 AEB  H44  H  HNH2  0   0.398  14.5488  15.8289   5.7021
 AEB  H5   H  HCH2  0   0.247  14.7811  18.4564  12.9757

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
 AEB  C1   C2   aromatic  1.393  0.020  1.393
 AEB  C1   C6   aromatic  1.392  0.020  1.392
 AEB  C1   O74  single    1.350  0.020  1.350
 AEB  C2   C3   aromatic  1.385  0.020  1.385
 AEB  C2   H1   single    0.930  0.020  1.080
 AEB  C3   C4   aromatic  1.394  0.020  1.394
 AEB  C3   H2   aromatic  0.930  0.020  1.080
 AEB  C4   C5   aromatic  1.390  0.020  1.390
 AEB  C4   C11  single    1.500  0.020  1.500
 AEB  C5   C6   aromatic  1.388  0.020  1.388
 AEB  C5   H3   single    0.930  0.020  1.080
 AEB  C6   H4   aromatic  0.930  0.020  1.080
 AEB  C11  C12  single    1.536  0.020  1.536
 AEB  C11  H5   single    0.970  0.020  1.090
 AEB  C11  H6   single    0.970  0.020  1.090
 AEB  C12  C15  single    1.528  0.020  1.528
 AEB  C12  O16  single    1.393  0.020  1.393
 AEB  C12  H7   single    0.970  0.020  1.090
 AEB  C15  O17  double    1.226  0.020  1.226
 AEB  C15  N18  single    1.336  0.020  1.336
 AEB  O16  H8   single    0.850  0.020  0.980
 AEB  N18  C19  single    1.442  0.020  1.442
 AEB  N18  H9   single    0.860  0.020  1.020
 AEB  C19  C20  single    1.547  0.020  1.547
 AEB  C19  C29  single    1.533  0.020  1.533
 AEB  C19  H10  single    0.970  0.020  1.090
 AEB  C20  C21  single    1.530  0.020  1.530
 AEB  C20  C22  single    1.528  0.020  1.528
 AEB  C20  H11  single    0.970  0.020  1.090
 AEB  C21  C23  single    1.523  0.020  1.523
 AEB  C21  H12  single    0.970  0.020  1.090
 AEB  C21  H13  single    0.970  0.020  1.090
 AEB  C22  H14  single    0.970  0.020  1.090
 AEB  C22  H15  single    0.970  0.020  1.090
 AEB  C22  H16  single    0.970  0.020  1.090
 AEB  C23  H17  single    0.970  0.020  1.090
 AEB  C23  H18  single    0.970  0.020  1.090
 AEB  C23  H19  single    0.970  0.020  1.090
 AEB  C29  O31  double    1.224  0.020  1.224
 AEB  C29  N32  single    1.343  0.020  1.343
 AEB  N32  C33  single    1.459  0.020  1.459
 AEB  N32  C36  single    1.458  0.020  1.458
 AEB  C33  C34  single    1.529  0.020  1.529
 AEB  C33  C37  single    1.532  0.020  1.532
 AEB  C33  H20  single    0.970  0.020  1.090
 AEB  C34  C35  single    1.527  0.020  1.527
 AEB  C34  C43  single    1.523  0.020  1.523
 AEB  C34  H21  single    0.970  0.020  1.090
 AEB  C35  C36  single    1.537  0.020  1.537
 AEB  C35  H22  single    0.970  0.020  1.090
 AEB  C35  H23  single    0.970  0.020  1.090
 AEB  C36  C55  single    1.527  0.020  1.527
 AEB  C36  H24  single    0.970  0.020  1.090
 AEB  C37  C39  single    1.513  0.020  1.513
 AEB  C37  H25  single    0.970  0.020  1.090
 AEB  C37  H26  single    0.970  0.020  1.090
 AEB  C39  C42  single    1.516  0.020  1.516
 AEB  C39  O49  single    1.468  0.020  1.468
 AEB  C39  H27  single    0.970  0.020  1.090
 AEB  C42  C43  single    1.524  0.020  1.524
 AEB  C42  H28  single    0.970  0.020  1.090
 AEB  C42  H29  single    0.970  0.020  1.090
 AEB  C43  H30  single    0.970  0.020  1.090
 AEB  C43  H31  single    0.970  0.020  1.090
 AEB  O49  S51  single    1.575  0.020  1.575
 AEB  S51  O52  double    1.442  0.020  1.442
 AEB  S51  O53  single    1.590  0.020  1.590
 AEB  S51  O54  double    1.435  0.020  1.435
 AEB  O53  H32  single    0.850  0.020  0.980
 AEB  C55  O56  double    1.222  0.020  1.222
 AEB  C55  N57  single    1.341  0.020  1.341
 AEB  N57  C58  single    1.448  0.020  1.448
 AEB  N57  H33  single    0.860  0.020  1.020
 AEB  C58  C59  single    1.527  0.020  1.527
 AEB  C58  H34  single    0.970  0.020  1.090
 AEB  C58  H35  single    0.970  0.020  1.090
 AEB  C59  C62  single    1.521  0.020  1.521
 AEB  C59  H36  single    0.970  0.020  1.090
 AEB  C59  H37  single    0.970  0.020  1.090
 AEB  C62  C65  single    1.521  0.020  1.521
 AEB  C62  H38  single    0.970  0.020  1.090
 AEB  C62  H39  single    0.970  0.020  1.090
 AEB  C65  N68  single    1.451  0.020  1.451
 AEB  C65  H40  single    0.970  0.020  1.090
 AEB  C65  H41  single    0.970  0.020  1.090
 AEB  N68  C71  single    1.362  0.020  1.362
 AEB  N68  H42  single    0.890  0.020  1.040
 AEB  C71  N72  single    1.363  0.020  1.363
 AEB  C71  N73  double    1.294  0.020  1.294
 AEB  N72  H43  single    0.890  0.020  1.040
 AEB  N72  H44  single    0.890  0.020  1.040
 AEB  N73  H45  single    0.890  0.020  1.040
 AEB  O74  H47  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
 AEB  H8   O16  C12  108.02  3.000
 AEB  H2   C3   C4   119.46  3.000
 AEB  H2   C3   C2   118.79  3.000
 AEB  C4   C3   C2   121.74  3.000
 AEB  H1   C2   C1   119.76  3.000
 AEB  H1   C2   C3   120.38  3.000
 AEB  C1   C2   C3   119.86  3.000
 AEB  O74  C1   C6   122.93  3.000
 AEB  O74  C1   C2   117.83  3.000
 AEB  C6   C1   C2   119.24  3.000
 AEB  H4   C6   C5   119.76  3.000
 AEB  H4   C6   C1   120.23  3.000
 AEB  C5   C6   C1   120.00  3.000
 AEB  H3   C5   C4   119.56  3.000
 AEB  H3   C5   C6   118.86  3.000
 AEB  C4   C5   C6   121.57  3.000
 AEB  C11  C4   C5   121.76  3.000
 AEB  C11  C4   C3   120.64  3.000
 AEB  C5   C4   C3   117.58  3.000
 AEB  H47  O74  C1   110.31  3.000
 AEB  H6   C11  H5   106.94  3.000
 AEB  H6   C11  C12  109.02  3.000
 AEB  H5   C11  C12  108.82  3.000
 AEB  H6   C11  C4   109.99  3.000
 AEB  H5   C11  C4   110.36  3.000
 AEB  C12  C11  C4   111.60  3.000
 AEB  H7   C12  C15  105.51  3.000
 AEB  H7   C12  C11  107.52  3.000
 AEB  C15  C12  C11  109.35  3.000
 AEB  H7   C12  O16  111.18  3.000
 AEB  C15  C12  O16  112.13  3.000
 AEB  C11  C12  O16  110.90  3.000
 AEB  N18  C15  O17  123.39  3.000
 AEB  N18  C15  C12  115.17  3.000
 AEB  O17  C15  C12  121.43  3.000
 AEB  H9   N18  C19  120.16  3.000
 AEB  H9   N18  C15  116.74  3.000
 AEB  C19  N18  C15  122.63  3.000
 AEB  H10  C19  C20  107.64  3.000
 AEB  H10  C19  C29  110.51  3.000
 AEB  C20  C19  C29  112.58  3.000
 AEB  H10  C19  N18  108.07  3.000
 AEB  C29  C19  N18  108.91  3.000
 AEB  C20  C19  N18  109.03  3.000
 AEB  N32  C29  O31  120.65  3.000
 AEB  N32  C29  C19  119.51  3.000
 AEB  O31  C29  C19  119.81  3.000
 AEB  H11  C20  C22  107.91  3.000
 AEB  H11  C20  C21  106.80  3.000
 AEB  C22  C20  C21  111.33  3.000
 AEB  H11  C20  C19  104.39  3.000
 AEB  C22  C20  C19  114.02  3.000
 AEB  C21  C20  C19  111.81  3.000
 AEB  H13  C21  H12  106.67  3.000
 AEB  H13  C21  C23  109.12  3.000
 AEB  H12  C21  C23  108.24  3.000
 AEB  H13  C21  C20  110.03  3.000
 AEB  H12  C21  C20  108.96  3.000
 AEB  C23  C21  C20  113.57  3.000
 AEB  H16  C22  H15  107.54  3.000
 AEB  H16  C22  H14  106.65  3.000
 AEB  H15  C22  H14  107.51  3.000
 AEB  H16  C22  C20  113.18  3.000
 AEB  H15  C22  C20  111.69  3.000
 AEB  H14  C22  C20  109.98  3.000
 AEB  H19  C23  H18  107.78  3.000
 AEB  H19  C23  H17  107.64  3.000
 AEB  H18  C23  H17  107.30  3.000
 AEB  H19  C23  C21  111.12  3.000
 AEB  H18  C23  C21  112.28  3.000
 AEB  H17  C23  C21  110.53  3.000
 AEB  C36  N32  C33  111.84  3.000
 AEB  C36  N32  C29  118.97  3.000
 AEB  C33  N32  C29  129.13  3.000
 AEB  H20  C33  C37  109.74  3.000
 AEB  H20  C33  C34  110.22  3.000
 AEB  C37  C33  C34  112.77  3.000
 AEB  H20  C33  N32  110.66  3.000
 AEB  C37  C33  N32  111.72  3.000
 AEB  C34  C33  N32  101.51  3.000
 AEB  H21  C34  C43  108.44  3.000
 AEB  H21  C34  C35  107.90  3.000
 AEB  C43  C34  C35  116.59  3.000
 AEB  H21  C34  C33  107.27  3.000
 AEB  C43  C34  C33  113.87  3.000
 AEB  C35  C34  C33  102.24  3.000
 AEB  H23  C35  H22  107.51  3.000
 AEB  H23  C35  C36  110.95  3.000
 AEB  H22  C35  C36  111.36  3.000
 AEB  H23  C35  C34  110.98  3.000
 AEB  H22  C35  C34  112.69  3.000
 AEB  C36  C35  C34  103.38  3.000
 AEB  H24  C36  C55  110.07  3.000
 AEB  H24  C36  C35  109.96  3.000
 AEB  C55  C36  C35  111.77  3.000
 AEB  H24  C36  N32  109.19  3.000
 AEB  C55  C36  N32  111.63  3.000
 AEB  C35  C36  N32  104.07  3.000
 AEB  H26  C37  H25  106.10  3.000
 AEB  H26  C37  C39  107.40  3.000
 AEB  H25  C37  C39  110.68  3.000
 AEB  H26  C37  C33  109.74  3.000
 AEB  H25  C37  C33  110.10  3.000
 AEB  C39  C37  C33  112.58  3.000
 AEB  H27  C39  O49  109.30  3.000
 AEB  H27  C39  C42  110.36  3.000
 AEB  O49  C39  C42  110.04  3.000
 AEB  H27  C39  C37  109.30  3.000
 AEB  O49  C39  C37  105.91  3.000
 AEB  C42  C39  C37  111.80  3.000
 AEB  H29  C42  H28  105.90  3.000
 AEB  H29  C42  C43  110.75  3.000
 AEB  H28  C42  C43  110.28  3.000
 AEB  H29  C42  C39  106.65  3.000
 AEB  H28  C42  C39  110.59  3.000
 AEB  C43  C42  C39  112.41  3.000
 AEB  H31  C43  H30  105.97  3.000
 AEB  H31  C43  C42  109.30  3.000
 AEB  H30  C43  C42  109.52  3.000
 AEB  H31  C43  C34  108.67  3.000
 AEB  H30  C43  C34  109.62  3.000
 AEB  C42  C43  C34  113.47  3.000
 AEB  S51  O49  C39  121.36  3.000
 AEB  O54  S51  O53  105.52  3.000
 AEB  O54  S51  O52  121.47  3.000
 AEB  O53  S51  O52  109.37  3.000
 AEB  O54  S51  O49  104.77  3.000
 AEB  O53  S51  O49  103.24  3.000
 AEB  O52  S51  O49  110.88  3.000
 AEB  H32  O53  S51  113.13  3.000
 AEB  N57  C55  O56  123.94  3.000
 AEB  N57  C55  C36  114.74  3.000
 AEB  O56  C55  C36  121.22  3.000
 AEB  H33  N57  C58  116.95  3.000
 AEB  H33  N57  C55  118.13  3.000
 AEB  C58  N57  C55  124.37  3.000
 AEB  H35  C58  H34  107.05  3.000
 AEB  H35  C58  C59  110.27  3.000
 AEB  H34  C58  C59  109.56  3.000
 AEB  H35  C58  N57  108.31  3.000
 AEB  H34  C58  N57  108.12  3.000
 AEB  C59  C58  N57  113.32  3.000
 AEB  H37  C59  H36  106.31  3.000
 AEB  H37  C59  C62  110.44  3.000
 AEB  H36  C59  C62  109.58  3.000
 AEB  H37  C59  C58  107.88  3.000
 AEB  H36  C59  C58  109.31  3.000
 AEB  C62  C59  C58  113.07  3.000
 AEB  H39  C62  H38  106.77  3.000
 AEB  H39  C62  C65  108.34  3.000
 AEB  H38  C62  C65  109.49  3.000
 AEB  H39  C62  C59  108.84  3.000
 AEB  H38  C62  C59  110.11  3.000
 AEB  C65  C62  C59  113.08  3.000
 AEB  H41  C65  H40  107.03  3.000
 AEB  H41  C65  N68  110.21  3.000
 AEB  H40  C65  N68  111.62  3.000
 AEB  H41  C65  C62  109.19  3.000
 AEB  H40  C65  C62  109.88  3.000
 AEB  N68  C65  C62  108.87  3.000
 AEB  H42  N68  C71  112.78  3.000
 AEB  H42  N68  C65  114.14  3.000
 AEB  C71  N68  C65  125.13  3.000
 AEB  N72  C71  N73  124.51  3.000
 AEB  N73  C71  N68  118.99  3.000
 AEB  N72  C71  N68  116.49  3.000
 AEB  H45  N73  C71  112.28  3.000
 AEB  H44  N72  H43  113.15  3.000
 AEB  H44  N72  C71  118.91  3.000
 AEB  H43  N72  C71  116.60  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
 AEB  CONST_01  C6   C1   C2   C3      0.00   0.0  0
 AEB  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 AEB  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 AEB  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 AEB  CONST_05  C4   C3   C2   C1      0.00   0.0  0
 AEB  CONST_06  C4   C5   C6   C1      0.00   0.0  0
 AEB  CONST_07  O74  C1   C2   C3    180.00   0.0  0
 AEB  CONST_08  C11  C4   C3   C2    180.00   0.0  0
 AEB  CONST_09  C11  C4   C5   C6    180.00   0.0  0
 AEB  CONST_10  O74  C1   C6   C5    180.00   0.0  0
 AEB  CONST_11  H3   C5   C4   C3    180.00   0.0  0
 AEB  CONST_12  H4   C6   C1   C2    180.00   0.0  0
 AEB  CONST_13  H2   C3   C2   C1    180.00   0.0  0
 AEB  CONST_14  H3   C5   C6   C1    180.00   0.0  0
 AEB  CONST_15  H1   C2   C1   C6    180.00   0.0  0
 AEB  CONST_16  H2   C3   C4   C5    180.00   0.0  0
 AEB  CONST_17  H1   C2   C3   C4    180.00   0.0  0
 AEB  CONST_18  H4   C6   C5   C4    180.00   0.0  0
 AEB  CONST_19  C33  N32  C29  C19     0.00   0.0  0
 AEB  CONST_20  C36  N32  C29  C19   180.00   0.0  0
 AEB  CONST_21  C33  N32  C29  O31   180.00   0.0  0
 AEB  CONST_22  C36  N32  C29  O31     0.00   0.0  0
 AEB  CONST_23  C58  N57  C55  C36   180.00   0.0  0
 AEB  CONST_24  H33  N57  C55  C36     0.00   0.0  0
 AEB  CONST_25  C19  N18  C15  C12   180.00   0.0  0
 AEB  CONST_26  C19  N18  C15  O17     0.00   0.0  0
 AEB  CONST_27  C58  N57  C55  O56     0.00   0.0  0
 AEB  CONST_30  H9   N18  C15  C12     0.00   0.0  0
 AEB  CONST_31  H9   N18  C15  O17   180.00   0.0  0
 AEB  CONST_32  H33  N57  C55  O56   180.00   0.0  0
 AEB  CONST_35  H45  N73  C71  N68   180.00   0.0  0
 AEB  CONST_36  H42  N68  C71  N73     0.00   0.0  0
 AEB  CONST_40  H45  N73  C71  N72     0.00   0.0  0
 AEB  Var_01    C39  C42  C43  C34   -50.35  30.0  1
 AEB  Var_02    H28  C42  C43  C34  -174.26  30.0  1
 AEB  Var_03    H29  C42  C43  C34    68.85  30.0  1
 AEB  Var_04    H30  C43  C42  C39  -173.19  30.0  1
 AEB  Var_05    H31  C43  C42  C39    71.11  30.0  1
 AEB  Var_06    C12  C11  C4   C3     84.67  30.0  2
 AEB  Var_07    C12  C11  C4   C5    -93.34  30.0  2
 AEB  Var_08    H5   C11  C4   C3   -154.20  30.0  2
 AEB  Var_09    H6   C11  C4   C3    -36.45  30.0  2
 AEB  Var_10    H5   C11  C4   C5     27.79  30.0  2
 AEB  Var_11    H6   C11  C4   C5    145.54  30.0  2
 AEB  Var_12    O52  S51  O49  C39    43.93  30.0  3
 AEB  Var_13    O53  S51  O49  C39   -73.10  30.0  3
 AEB  Var_14    O54  S51  O49  C39   176.65  30.0  3
 AEB  Var_15    C59  C58  N57  C55    98.25  30.0  3
 AEB  Var_16    C62  C59  C58  N57   -61.03  30.0  3
 AEB  Var_17    C65  C62  C59  C58   178.32  30.0  3
 AEB  Var_18    N68  C65  C62  C59  -169.01  30.0  3
 AEB  Var_19    C71  N68  C65  C62  -177.52  30.0  3
 AEB  Var_20    H17  C23  C21  C20   173.22  30.0  3
 AEB  Var_21    H18  C23  C21  C20   -67.00  30.0  3
 AEB  Var_22    H19  C23  C21  C20    53.79  30.0  3
 AEB  Var_23    H34  C58  N57  C55  -140.11  30.0  3
 AEB  Var_24    H35  C58  N57  C55   -24.44  30.0  3
 AEB  Var_25    H36  C59  C58  N57    61.33  30.0  3
 AEB  Var_26    H37  C59  C58  N57   176.53  30.0  3
 AEB  Var_27    H38  C62  C59  C58   -58.84  30.0  3
 AEB  Var_28    H39  C62  C59  C58    57.88  30.0  3
 AEB  Var_29    H33  N57  C58  C59   -73.10  30.0  1
 AEB  Var_30    H40  C65  C62  C59   -46.48  30.0  3
 AEB  Var_31    H41  C65  C62  C59    70.63  30.0  3
 AEB  Var_32    H34  C58  C59  C62   178.14  30.0  1
 AEB  Var_33    H35  C58  C59  C62    60.56  30.0  1
 AEB  Var_34    H42  N68  C65  C62    35.95  30.0  3
 AEB  Var_35    H36  C59  C62  C65    56.11  30.0  1
 AEB  Var_36    H37  C59  C62  C65   -60.68  30.0  1
 AEB  Var_37    H38  C62  C65  N68    67.81  30.0  1
 AEB  Var_38    H39  C62  C65  N68   -48.28  30.0  1
 AEB  Var_39    H40  C65  N68  C71    61.02  30.0  1
 AEB  Var_40    H41  C65  N68  C71   -57.78  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
 AEB  chir_01  C12  C11  C15  O16  positiv
 AEB  chir_02  C19  N18  C20  C29  positiv
 AEB  chir_03  C20  C19  C21  C22  negativ
 AEB  chir_04  C33  N32  C34  C37  positiv
 AEB  chir_05  C34  C43  C35  C33  negativ
 AEB  chir_06  C36  N32  C55  C35  positiv
 AEB  chir_07  C39  O49  C42  C37  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
 AEB  plan-1  C3   0.020
 AEB  plan-1  C2   0.020
 AEB  plan-1  C1   0.020
 AEB  plan-1  C6   0.020
 AEB  plan-1  C5   0.020
 AEB  plan-1  C4   0.020
 AEB  plan-1  O74  0.020
 AEB  plan-1  C11  0.020
 AEB  plan-1  H2   0.020
 AEB  plan-1  H1   0.020
 AEB  plan-1  H4   0.020
 AEB  plan-1  H3   0.020
 AEB  plan-2  C12  0.020
 AEB  plan-2  C15  0.020
 AEB  plan-2  O17  0.020
 AEB  plan-2  N18  0.020
 AEB  plan-2  C19  0.020
 AEB  plan-2  H9   0.020
 AEB  plan-3  C19  0.020
 AEB  plan-3  C29  0.020
 AEB  plan-3  O31  0.020
 AEB  plan-3  N32  0.020
 AEB  plan-3  C33  0.020
 AEB  plan-3  C36  0.020
 AEB  plan-4  C36  0.020
 AEB  plan-4  C55  0.020
 AEB  plan-4  O56  0.020
 AEB  plan-4  N57  0.020
 AEB  plan-4  C58  0.020
 AEB  plan-4  H33  0.020
 AEB  plan-5  C65  0.020
 AEB  plan-5  N68  0.020
 AEB  plan-5  C71  0.020
 AEB  plan-5  N73  0.020
 AEB  plan-5  N72  0.020
 AEB  plan-5  H42  0.020
 AEB  plan-5  H45  0.020
 AEB  plan-5  H43  0.020
 AEB  plan-5  H44  0.020

