# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 05:01:29 2020
#   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  '(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)'  peptide  90  45  .  2022-09-22  2022-09-22
;
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  -0.651  -5.3628  -1.5315  -0.0058
 AEB  C3   C  CR16   0  -0.292  -2.8580  -4.4964  -0.4572
 AEB  C2   C  CR16   0  -0.370  -3.1662  -5.8490  -0.4278
 AEB  C1   C  CR6    0   0.337  -3.9917  -6.3511   0.5743
 AEB  C6   C  CR16   0  -0.327  -4.4963  -5.4838   1.5401
 AEB  C5   C  CR16   0  -0.293  -4.1810  -4.1353   1.4910
 AEB  C4   C  CR6    0   0.131  -3.3552  -3.6150   0.4975
 AEB  O74  O  OC     0  -0.635  -4.3274  -7.6560   0.6576
 AEB  C11  C  CH2    0  -0.562  -3.0430  -2.1494   0.4297
 AEB  C12  C  CH1    0  -0.058  -4.0487  -1.3861  -0.4523
 AEB  C15  C  C      0   0.498  -3.6555   0.0915  -0.4807
 AEB  O17  O  O      0  -0.473  -4.2276   0.8987   0.2333
 AEB  N18  N  NH1    0  -0.623  -2.6329   0.3817  -1.2974
 AEB  C19  C  CH1    0  -0.229  -1.9243   1.6396  -1.3186
 AEB  C29  C  C      0   0.583  -0.4268   1.3185  -1.3339
 AEB  O31  O  O      0  -0.488  -0.0681   0.1729  -1.5831
 AEB  C20  C  CH1    0  -0.240  -2.3289   2.5069  -2.5338
 AEB  C21  C  CH2    0  -0.425  -2.1117   1.7671  -3.8570
 AEB  C22  C  CH3    0  -0.661  -3.7645   2.9982  -2.3797
 AEB  C23  C  CH3    0  -0.665  -2.2993   2.6498  -5.0836
 AEB  N32  N  NT     0  -0.482   0.4972   2.2778  -1.1151
 AEB  C33  C  CH1    0  -0.075   0.3880   3.7476  -1.0244
 AEB  C34  C  CH1    0  -0.256   1.7938   4.1581  -0.5670
 AEB  C35  C  CH2    0  -0.479   2.6840   3.1810  -1.3221
 AEB  C36  C  CH1    0  -0.199   1.8755   1.8729  -1.3656
 AEB  C37  C  CH2    0  -0.503  -0.6884   4.3601  -0.1388
 AEB  C39  C  CH1    0   0.078  -0.4488   4.1527   1.3454
 AEB  C42  C  CH2    0  -0.451   0.8946   4.7322   1.7455
 AEB  C43  C  CH2    0  -0.458   1.9975   4.0565   0.9453
 AEB  O49  O  OC2    0  -0.631  -1.5004   4.8207   2.0454
 AEB  S51  S  S      0   1.559  -2.2942   3.9822   3.2084
 AEB  O52  O  OS     0  -0.727  -2.9143   2.8462   2.5237
 AEB  O53  O  OS    -1  -0.745  -1.2762   3.5912   4.1894
 AEB  O54  O  OS     0  -0.740  -3.2339   4.9983   3.6805
 AEB  C55  C  C      0   0.590   2.3472   0.8224  -0.3618
 AEB  O56  O  O      0  -0.491   1.8749   0.6964   0.7568
 AEB  N57  N  NH1    0  -0.649   3.3707   0.0796  -0.8054
 AEB  C58  C  CH2    0  -0.232   3.9915  -0.9557  -0.0056
 AEB  C59  C  CH2    0  -0.476   5.2496  -1.4769  -0.6799
 AEB  C62  C  CH2    0  -0.459   5.9096  -2.5725   0.1453
 AEB  C65  C  CH2    0  -0.266   7.1510  -3.1309  -0.5311
 AEB  N68  N  NH1    0  -0.631   7.7521  -4.1518   0.2982
 AEB  C71  C  C      0   0.531   8.8850  -4.8484  -0.0220
 AEB  N73  N  N      0  -0.730   9.1797  -5.9018   0.6536
 AEB  N72  N  NH2    0  -0.839   9.6627  -4.2863  -1.0073
 AEB  H2   H  HCR6   0   0.249  -2.2109  -4.1265  -1.2448
 AEB  H1   H  HCR6   0   0.267  -2.7579  -6.5103  -1.1840
 AEB  H4   H  HCR6   0   0.259  -5.1346  -5.8676   2.3266
 AEB  H3   H  HCR6   0   0.243  -4.5831  -3.4778   2.2524
 AEB  H47  H  H      0   0.472  -3.9265  -8.1502  -0.0657
 AEB  H8   H  HOH1   0   0.441  -5.4967  -0.9036   0.7153
 AEB  H7   H  HCH1   0   0.262  -4.0051  -1.7948  -1.4673
 AEB  H9   H  HNH1   0   0.397  -2.1976  -0.3761  -1.8011
 AEB  H10  H  HCH1   0   0.292  -2.1861   2.1595  -0.3944
 AEB  H11  H  HCH1   0   0.240  -1.6796   3.3878  -2.5407
 AEB  H12  H  HCH2   0   0.229  -1.1029   1.3465  -3.8868
 AEB  H13  H  HCH2   0   0.222  -2.7983   0.9172  -3.9102
 AEB  H14  H  HCH3   0   0.231  -3.9198   3.4742  -1.4105
 AEB  H15  H  HCH3   0   0.239  -4.0094   3.7323  -3.1463
 AEB  H16  H  HCH3   0   0.228  -4.4783   2.1779  -2.4667
 AEB  H17  H  HCH3   0   0.232  -2.0974   2.0886  -5.9963
 AEB  H18  H  HCH3   0   0.225  -3.3147   3.0383  -5.1610
 AEB  H19  H  HCH3   0   0.218  -1.6185   3.5033  -5.0650
 AEB  H20  H  HCH1   0   0.266   0.2382   4.1377  -2.0383
 AEB  H21  H  HCH1   0   0.259   1.9753   5.1875  -0.8862
 AEB  H22  H  HCH2   0   0.265   2.8524   3.5287  -2.3421
 AEB  H23  H  HCH2   0   0.264   3.6632   3.0527  -0.8592
 AEB  H24  H  HCH1   0   0.277   1.9545   1.4359  -2.3658
 AEB  H25  H  HCH2   0   0.256  -0.6593   5.4338  -0.3515
 AEB  H26  H  HCH2   0   0.257  -1.6916   4.0399  -0.4112
 AEB  H27  H  HCH1   0   0.222  -0.4566   3.0772   1.5632
 AEB  H28  H  HCH2   0   0.219   0.8912   5.8122   1.5621
 AEB  H29  H  HCH2   0   0.242   1.0600   4.5851   2.8146
 AEB  H30  H  HCH2   0   0.244   2.0517   3.0091   1.2449
 AEB  H31  H  HCH2   0   0.242   2.9664   4.4959   1.1941
 AEB  H33  H  HNH1   0   0.400   3.6625   0.1738  -1.7654
 AEB  H34  H  HCH2   0   0.234   4.2383  -0.5518   0.9788
 AEB  H35  H  HCH2   0   0.230   3.2891  -1.7801   0.1554
 AEB  H36  H  HCH2   0   0.234   4.9993  -1.8653  -1.6723
 AEB  H37  H  HCH2   0   0.236   5.9522  -0.6516  -0.8286
 AEB  H38  H  HCH2   0   0.236   6.1808  -2.1828   1.1305
 AEB  H39  H  HCH2   0   0.232   5.1942  -3.3844   0.3106
 AEB  H40  H  HCH2   0   0.222   6.8784  -3.5119  -1.5244
 AEB  H41  H  HCH2   0   0.231   7.8661  -2.3178  -0.6865
 AEB  H42  H  HNH1   0   0.377   7.1216  -4.6727   0.8866
 AEB  H45  H  H      0   0.311  10.0522  -6.3027   0.3308
 AEB  H43  H  HNH2   0   0.398   9.2050  -3.7496  -1.7269
 AEB  H44  H  HNH2   0   0.388  10.3752  -4.8890  -1.3855
 AEB  H5   H  HCH2   0   0.260  -3.0520  -1.7139   1.4336
 AEB  H6   H  HCH2   0   0.253  -2.0338  -1.9996   0.0368

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  1.392  0.020  1.392
 AEB  C1   C6   aromatic  1.393  0.020  1.393
 AEB  C1   O74  single    1.350  0.020  1.350
 AEB  C2   C3   aromatic  1.388  0.020  1.388
 AEB  C2   H1   single    0.930  0.020  1.080
 AEB  C3   C4   aromatic  1.391  0.020  1.391
 AEB  C3   H2   aromatic  0.930  0.020  1.080
 AEB  C4   C5   aromatic  1.393  0.020  1.393
 AEB  C4   C11  single    1.500  0.020  1.500
 AEB  C5   C6   aromatic  1.386  0.020  1.386
 AEB  C5   H3   single    0.930  0.020  1.080
 AEB  C6   H4   aromatic  0.930  0.020  1.080
 AEB  C11  C12  single    1.540  0.020  1.540
 AEB  C11  H5   single    0.970  0.020  1.090
 AEB  C11  H6   single    0.970  0.020  1.090
 AEB  C12  C15  single    1.529  0.020  1.529
 AEB  C12  O16  single    1.396  0.020  1.396
 AEB  C12  H7   single    0.970  0.020  1.090
 AEB  C15  O17  double    1.220  0.020  1.220
 AEB  C15  N18  single    1.340  0.020  1.340
 AEB  O16  H8   single    0.850  0.020  0.980
 AEB  N18  C19  single    1.444  0.020  1.444
 AEB  N18  H9   single    0.860  0.020  1.020
 AEB  C19  C20  single    1.547  0.020  1.547
 AEB  C19  C29  single    1.532  0.020  1.532
 AEB  C19  H10  single    0.970  0.020  1.090
 AEB  C20  C21  single    1.531  0.020  1.531
 AEB  C20  C22  single    1.525  0.020  1.525
 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    1.226  0.020  1.226
 AEB  C29  N32  single    1.350  0.020  1.350
 AEB  N32  C33  single    1.477  0.020  1.477
 AEB  N32  C36  single    1.458  0.020  1.458
 AEB  C33  C34  single    1.534  0.020  1.534
 AEB  C33  C37  single    1.523  0.020  1.523
 AEB  C33  H20  single    0.970  0.020  1.090
 AEB  C34  C35  single    1.522  0.020  1.522
 AEB  C34  C43  single    1.529  0.020  1.529
 AEB  C34  H21  single    0.970  0.020  1.090
 AEB  C35  C36  single    1.538  0.020  1.538
 AEB  C35  H22  single    0.970  0.020  1.090
 AEB  C35  H23  single    0.970  0.020  1.090
 AEB  C36  C55  single    1.528  0.020  1.528
 AEB  C36  H24  single    0.970  0.020  1.090
 AEB  C37  C39  single    1.518  0.020  1.518
 AEB  C37  H25  single    0.970  0.020  1.090
 AEB  C37  H26  single    0.970  0.020  1.090
 AEB  C39  C42  single    1.517  0.020  1.517
 AEB  C39  O49  single    1.429  0.020  1.429
 AEB  C39  H27  single    0.970  0.020  1.090
 AEB  C42  C43  single    1.521  0.020  1.521
 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    1.639  0.020  1.639
 AEB  S51  O52  deloc     1.464  0.020  1.464
 AEB  S51  O53  deloc     1.467  0.020  1.467
 AEB  S51  O54  deloc     1.462  0.020  1.462
 AEB  C55  O56  double    1.221  0.020  1.221
 AEB  C55  N57  single    1.340  0.020  1.340
 AEB  N57  C58  single    1.448  0.020  1.448
 AEB  N57  H33  single    0.860  0.020  1.020
 AEB  C58  C59  single    1.520  0.020  1.520
 AEB  C58  H34  single    0.970  0.020  1.090
 AEB  C58  H35  single    0.970  0.020  1.090
 AEB  C59  C62  single    1.522  0.020  1.522
 AEB  C59  H36  single    0.970  0.020  1.090
 AEB  C59  H37  single    0.970  0.020  1.090
 AEB  C62  C65  single    1.520  0.020  1.520
 AEB  C62  H38  single    0.970  0.020  1.090
 AEB  C62  H39  single    0.970  0.020  1.090
 AEB  C65  N68  single    1.446  0.020  1.446
 AEB  C65  H40  single    0.970  0.020  1.090
 AEB  C65  H41  single    0.970  0.020  1.090
 AEB  N68  C71  single    1.368  0.020  1.368
 AEB  N68  H42  single    0.890  0.020  1.040
 AEB  C71  N72  single    1.375  0.020  1.375
 AEB  C71  N73  double    1.286  0.020  1.286
 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  107.57  3.000
 AEB  H2   C3   C4   119.71  3.000
 AEB  H2   C3   C2   118.71  3.000
 AEB  C4   C3   C2   121.58  3.000
 AEB  H1   C2   C1   120.35  3.000
 AEB  H1   C2   C3   119.74  3.000
 AEB  C1   C2   C3   119.90  3.000
 AEB  O74  C1   C6   117.97  3.000
 AEB  O74  C1   C2   122.72  3.000
 AEB  C6   C1   C2   119.30  3.000
 AEB  H4   C6   C5   120.31  3.000
 AEB  H4   C6   C1   119.76  3.000
 AEB  C5   C6   C1   119.94  3.000
 AEB  H3   C5   C4   119.65  3.000
 AEB  H3   C5   C6   118.77  3.000
 AEB  C4   C5   C6   121.58  3.000
 AEB  C11  C4   C5   121.37  3.000
 AEB  C11  C4   C3   120.90  3.000
 AEB  C5   C4   C3   117.70  3.000
 AEB  H47  O74  C1   110.24  3.000
 AEB  H6   C11  H5   106.42  3.000
 AEB  H6   C11  C12  109.21  3.000
 AEB  H5   C11  C12  108.84  3.000
 AEB  H6   C11  C4   110.01  3.000
 AEB  H5   C11  C4   110.22  3.000
 AEB  C12  C11  C4   111.97  3.000
 AEB  H7   C12  C15  109.46  3.000
 AEB  H7   C12  C11  108.66  3.000
 AEB  C15  C12  C11  108.76  3.000
 AEB  H7   C12  O16  107.17  3.000
 AEB  C15  C12  O16  110.40  3.000
 AEB  C11  C12  O16  112.34  3.000
 AEB  N18  C15  O17  124.82  3.000
 AEB  N18  C15  C12  114.62  3.000
 AEB  O17  C15  C12  120.52  3.000
 AEB  H9   N18  C19  115.81  3.000
 AEB  H9   N18  C15  118.09  3.000
 AEB  C19  N18  C15  124.89  3.000
 AEB  H10  C19  C20  109.58  3.000
 AEB  H10  C19  C29  110.04  3.000
 AEB  C20  C19  C29  111.43  3.000
 AEB  H10  C19  N18  106.53  3.000
 AEB  C29  C19  N18  107.30  3.000
 AEB  C20  C19  N18  111.82  3.000
 AEB  N32  C29  O31  119.79  3.000
 AEB  N32  C29  C19  121.24  3.000
 AEB  O31  C29  C19  118.95  3.000
 AEB  H11  C20  C22  107.44  3.000
 AEB  H11  C20  C21  107.41  3.000
 AEB  C22  C20  C21  112.11  3.000
 AEB  H11  C20  C19  107.53  3.000
 AEB  C22  C20  C19  110.33  3.000
 AEB  C21  C20  C19  111.77  3.000
 AEB  H13  C21  H12  106.19  3.000
 AEB  H13  C21  C23  109.51  3.000
 AEB  H12  C21  C23  108.34  3.000
 AEB  H13  C21  C20  109.17  3.000
 AEB  H12  C21  C20  109.89  3.000
 AEB  C23  C21  C20  113.49  3.000
 AEB  H16  C22  H15  107.67  3.000
 AEB  H16  C22  H14  107.80  3.000
 AEB  H15  C22  H14  107.41  3.000
 AEB  H16  C22  C20  111.45  3.000
 AEB  H15  C22  C20  110.96  3.000
 AEB  H14  C22  C20  111.37  3.000
 AEB  H19  C23  H18  107.66  3.000
 AEB  H19  C23  H17  107.53  3.000
 AEB  H18  C23  H17  107.25  3.000
 AEB  H19  C23  C21  111.26  3.000
 AEB  H18  C23  C21  112.24  3.000
 AEB  H17  C23  C21  110.68  3.000
 AEB  C36  N32  C33  110.91  3.000
 AEB  C36  N32  C29  114.95  3.000
 AEB  C33  N32  C29  131.81  3.000
 AEB  H20  C33  C37  107.34  3.000
 AEB  H20  C33  C34  107.80  3.000
 AEB  C37  C33  C34  111.52  3.000
 AEB  H20  C33  N32  107.91  3.000
 AEB  C37  C33  N32  119.24  3.000
 AEB  C34  C33  N32  102.52  3.000
 AEB  H21  C34  C43  109.22  3.000
 AEB  H21  C34  C35  111.26  3.000
 AEB  C43  C34  C35  111.71  3.000
 AEB  H21  C34  C33  108.49  3.000
 AEB  C43  C34  C33  113.52  3.000
 AEB  C35  C34  C33  102.49  3.000
 AEB  H23  C35  H22  107.20  3.000
 AEB  H23  C35  C36  112.57  3.000
 AEB  H22  C35  C36  109.01  3.000
 AEB  H23  C35  C34  112.96  3.000
 AEB  H22  C35  C34  110.46  3.000
 AEB  C36  C35  C34  104.62  3.000
 AEB  H24  C36  C55  107.67  3.000
 AEB  H24  C36  C35  109.11  3.000
 AEB  C55  C36  C35  113.82  3.000
 AEB  H24  C36  N32  109.64  3.000
 AEB  C55  C36  N32  111.72  3.000
 AEB  C35  C36  N32  104.82  3.000
 AEB  H26  C37  H25  105.33  3.000
 AEB  H26  C37  C39  110.51  3.000
 AEB  H25  C37  C39  108.65  3.000
 AEB  H26  C37  C33  112.83  3.000
 AEB  H25  C37  C33  105.23  3.000
 AEB  C39  C37  C33  113.72  3.000
 AEB  H27  C39  O49  110.83  3.000
 AEB  H27  C39  C42  109.17  3.000
 AEB  O49  C39  C42  110.12  3.000
 AEB  H27  C39  C37  109.08  3.000
 AEB  O49  C39  C37  107.40  3.000
 AEB  C42  C39  C37  110.22  3.000
 AEB  H29  C42  H28  107.29  3.000
 AEB  H29  C42  C43  110.21  3.000
 AEB  H28  C42  C43  110.62  3.000
 AEB  H29  C42  C39  109.94  3.000
 AEB  H28  C42  C39  109.26  3.000
 AEB  C43  C42  C39  109.50  3.000
 AEB  H31  C43  H30  106.24  3.000
 AEB  H31  C43  C42  110.16  3.000
 AEB  H30  C43  C42  108.55  3.000
 AEB  H31  C43  C34  108.46  3.000
 AEB  H30  C43  C34  110.00  3.000
 AEB  C42  C43  C34  113.21  3.000
 AEB  S51  O49  C39  117.71  3.000
 AEB  O54  S51  O53  114.54  3.000
 AEB  O54  S51  O52  114.71  3.000
 AEB  O53  S51  O52  113.57  3.000
 AEB  O54  S51  O49  100.65  3.000
 AEB  O53  S51  O49  105.95  3.000
 AEB  O52  S51  O49  105.68  3.000
 AEB  N57  C55  O56  122.79  3.000
 AEB  N57  C55  C36  113.55  3.000
 AEB  O56  C55  C36  123.61  3.000
 AEB  H33  N57  C58  117.96  3.000
 AEB  H33  N57  C55  118.99  3.000
 AEB  C58  N57  C55  122.74  3.000
 AEB  H35  C58  H34  106.91  3.000
 AEB  H35  C58  C59  109.76  3.000
 AEB  H34  C58  C59  109.85  3.000
 AEB  H35  C58  N57  110.15  3.000
 AEB  H34  C58  N57  109.28  3.000
 AEB  C59  C58  N57  110.79  3.000
 AEB  H37  C59  H36  106.94  3.000
 AEB  H37  C59  C62  109.77  3.000
 AEB  H36  C59  C62  109.59  3.000
 AEB  H37  C59  C58  109.47  3.000
 AEB  H36  C59  C58  109.55  3.000
 AEB  C62  C59  C58  111.42  3.000
 AEB  H39  C62  H38  106.88  3.000
 AEB  H39  C62  C65  109.17  3.000
 AEB  H38  C62  C65  109.23  3.000
 AEB  H39  C62  C59  109.41  3.000
 AEB  H38  C62  C59  109.85  3.000
 AEB  C65  C62  C59  112.16  3.000
 AEB  H41  C65  H40  106.96  3.000
 AEB  H41  C65  N68  109.54  3.000
 AEB  H40  C65  N68  112.14  3.000
 AEB  H41  C65  C62  108.91  3.000
 AEB  H40  C65  C62  109.10  3.000
 AEB  N68  C65  C62  110.10  3.000
 AEB  H42  N68  C71  113.07  3.000
 AEB  H42  N68  C65  116.09  3.000
 AEB  C71  N68  C65  124.71  3.000
 AEB  N72  C71  N73  125.57  3.000
 AEB  N73  C71  N68  118.95  3.000
 AEB  N72  C71  N68  115.34  3.000
 AEB  H45  N73  C71  110.75  3.000
 AEB  H44  N72  H43  111.84  3.000
 AEB  H44  N72  C71  115.13  3.000
 AEB  H43  N72  C71  118.20  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  H4   C6   C1   C2    180.00   0.0  0
 AEB  CONST_12  H2   C3   C2   C1    180.00   0.0  0
 AEB  CONST_13  H3   C5   C4   C3    180.00   0.0  0
 AEB  CONST_14  H1   C2   C1   C6    180.00   0.0  0
 AEB  CONST_15  C33  N32  C29  C19     0.00   0.0  0
 AEB  CONST_16  C36  N32  C29  C19   180.00   0.0  0
 AEB  CONST_17  C33  N32  C29  O31   180.00   0.0  0
 AEB  CONST_18  C36  N32  C29  O31     0.00   0.0  0
 AEB  CONST_19  C58  N57  C55  C36   180.00   0.0  0
 AEB  CONST_20  H33  N57  C55  C36     0.00   0.0  0
 AEB  CONST_21  C19  N18  C15  C12   180.00   0.0  0
 AEB  CONST_22  C19  N18  C15  O17     0.00   0.0  0
 AEB  CONST_23  C58  N57  C55  O56     0.00   0.0  0
 AEB  CONST_25  N73  C71  N68  C65   180.00   0.0  0
 AEB  CONST_26  H9   N18  C15  C12     0.00   0.0  0
 AEB  CONST_28  H44  N72  C71  N68   180.00   0.0  0
 AEB  CONST_29  H45  N73  C71  N68   180.00   0.0  0
 AEB  Var_01    C39  C42  C43  C34    55.95  30.0  1
 AEB  Var_02    C12  C11  C4   C3     87.28  30.0  2
 AEB  Var_03    O52  S51  O49  C39   -61.58  30.0  3
 AEB  Var_04    C59  C58  N57  C55  -171.28  30.0  3
 AEB  Var_05    C62  C59  C58  N57  -179.66  30.0  3
 AEB  Var_06    C65  C62  C59  C58   178.54  30.0  3
 AEB  Var_07    N68  C65  C62  C59   179.15  30.0  3
 AEB  Var_08    C71  N68  C65  C62  -179.79  30.0  3
 AEB  Var_09    H17  C23  C21  C20   177.85  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
 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

