# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 16:38:08 2021
#   Inital geometry file: a 185 line input string
#   Ligand name: (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cccc(CNC[C@@H](O)[C@@H]2Cc3cccc(OCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c3)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
 E5A  E5A  (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione  ligand  80  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 PERFECT
;

data_comp_E5A
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
 E5A  C2   C  CH1   0  -0.249  27.8024   5.3740  16.4508
 E5A  C4   C  C     0   0.565  28.7391   5.7196  15.2862
 E5A  C12  C  CR6   0   0.182  31.7972   7.8298  15.8318
 E5A  C15  C  CR6   0   0.402  31.5214   9.2692  17.7641
 E5A  C18  C  CR16  0  -0.228  30.9075  10.0498  15.5806
 E5A  C13  C  CR16  0  -0.422  31.8981   8.0501  17.1957
 E5A  C16  C  CR16  0  -0.392  31.0229  10.2799  16.9484
 E5A  C20  C  CR16  0  -0.325  31.2873   8.8436  15.0187
 E5A  C23  C  CH2   0  -0.201  30.9642  10.3365  19.8541
 E5A  C26  C  CH2   0  -0.450  30.4904   9.7001  21.1495
 E5A  C29  C  CH2   0  -0.430  29.2085   8.8796  21.0114
 E5A  C32  C  CH2   0  -0.437  29.2538   7.7572  19.9817
 E5A  C35  C  CH2   0  -0.580  27.9130   7.0279  19.8824
 E5A  C38  C  C     0   0.551  27.8910   5.9680  18.8000
 E5A  C40  C  CH1   0   0.056  31.6223   4.3563  14.0725
 E5A  C44  C  CH2   0  -0.283  30.5760   3.6500  13.2228
 E5A  C49  C  CH2   0  -0.331  30.2216   1.6966  11.8271
 E5A  C52  C  CR6   0   0.090  30.6167   2.1982  10.4565
 E5A  C53  C  CR16  0  -0.362  31.8250   2.8487  10.2428
 E5A  C55  C  CR6   0   0.189  32.1983   3.3021   8.9774
 E5A  C56  C  CR16  0  -0.353  31.3397   3.0726   7.9082
 E5A  C58  C  CR16  0  -0.228  30.1293   2.4163   8.1049
 E5A  C60  C  CR16  0  -0.326  29.7651   1.9896   9.3721
 E5A  C62  C  CH1   0  -0.323  33.4982   4.0504   8.7874
 E5A  C64  C  CH3   0  -0.652  33.4771   5.3772   9.5479
 E5A  C68  C  CH3   0  -0.644  34.7040   3.2033   9.1929
 E5A  C7   C  CH1   0  -0.111  31.1139   5.7181  14.5962
 E5A  C73  C  CH3   0  -0.643  26.3649   5.1963  15.9897
 E5A  C9   C  CH2   0  -0.557  32.2458   6.5200  15.2477
 E5A  N1   N  NT    0  -0.444  27.9089   6.3774  17.5049
 E5A  N47  N  NH1   0  -0.604  30.9878   2.2983  12.8953
 E5A  N5   N  NH1   0  -0.625  30.0403   5.5141  15.5457
 E5A  O22  O  O2    0  -0.486  31.6810   9.3655  19.0981
 E5A  O39  O  O     0  -0.504  27.8706   4.7788  19.0952
 E5A  O42  O  OH1   0  -0.652  32.7762   4.5168  13.2796
 E5A  O72  O  O     0  -0.481  28.3173   6.1202  14.2132
 E5A  H1   H  HCH1  0   0.287  28.1449   4.4277  16.8713
 E5A  H2   H  HCR6  0   0.255  30.5229  10.8407  14.9489
 E5A  H3   H  HCR6  0   0.250  32.2841   7.2685  17.8407
 E5A  H4   H  HCR6  0   0.271  30.7359  11.2431  17.3480
 E5A  H5   H  HCR6  0   0.243  31.2017   8.6955  13.9490
 E5A  H6   H  HCH2  0   0.240  31.6218  11.1878  20.0518
 E5A  H7   H  HCH2  0   0.223  30.1014  10.7137  19.2968
 E5A  H8   H  HCH2  0   0.232  31.2979   9.0971  21.5744
 E5A  H9   H  HCH2  0   0.241  30.3069  10.5043  21.8665
 E5A  H10  H  HCH2  0   0.218  28.3892   9.5596  20.7531
 E5A  H11  H  HCH2  0   0.230  28.9531   8.4625  21.9900
 E5A  H12  H  HCH2  0   0.230  30.0401   7.0405  20.2335
 E5A  H13  H  HCH2  0   0.248  29.5125   8.1596  19.0038
 E5A  H14  H  HCH2  0   0.254  27.1107   7.7542  19.7252
 E5A  H15  H  HCH2  0   0.265  27.6934   6.5255  20.8251
 E5A  H16  H  HCH1  0   0.206  31.8448   3.7320  14.9528
 E5A  H17  H  HCH2  0   0.231  30.4490   4.2152  12.2951
 E5A  H18  H  HCH2  0   0.224  29.6044   3.6676  13.7310
 E5A  H19  H  HCH2  0   0.208  29.1336   1.8261  11.9449
 E5A  H20  H  HCH2  0   0.253  30.3955   0.6172  11.8635
 E5A  H21  H  HCR6  0   0.258  32.4713   3.0258  11.0944
 E5A  H22  H  HCR6  0   0.241  31.6143   3.4132   6.9163
 E5A  H23  H  HCR6  0   0.246  29.4656   2.2466   7.2662
 E5A  H24  H  HCR6  0   0.239  28.8132   1.4915   9.5217
 E5A  H25  H  HCH1  0   0.234  33.5966   4.2767   7.7208
 E5A  H26  H  HCH3  0   0.226  32.6532   6.0095   9.2135
 E5A  H27  H  HCH3  0   0.227  33.3582   5.2177  10.6213
 E5A  H28  H  HCH3  0   0.224  34.4053   5.9296   9.3909
 E5A  H29  H  HCH3  0   0.228  34.7490   2.2777   8.6176
 E5A  H30  H  HCH3  0   0.227  35.6332   3.7491   9.0214
 E5A  H31  H  HCH3  0   0.218  34.6678   2.9378  10.2510
 E5A  H32  H  HCH1  0   0.256  30.7085   6.2913  13.7591
 E5A  H33  H  HCH3  0   0.240  25.7534   4.8696  16.8303
 E5A  H34  H  HCH3  0   0.230  25.9381   6.1179  15.5957
 E5A  H35  H  HCH3  0   0.238  26.2949   4.4358  15.2126
 E5A  H36  H  HCH3  0   0.265  27.4726   8.4111  17.8536
 E5A  H37  H  HCH3  0   0.260  28.8498   8.1317  16.7840
 E5A  H38  H  HCH3  0   0.264  27.1959   7.8611  16.2207
 E5A  H39  H  HCH2  0   0.254  32.7187   5.9152  16.0282
 E5A  H40  H  HCH2  0   0.265  33.0109   6.7109  14.4929
 E5A  H41  H  HNH1  0   0.352  30.9127   1.7172  13.7197
 E5A  H43  H  HNH1  0   0.397  30.2959   5.1782  16.4621
 E5A  H44  H  HOH1  0   0.456  33.5405   4.6153  13.8540
 E5A  C77  C  CH3   0  -0.564  27.8633   7.7631  17.0759

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
 E5A  C62  C68  single    1.528  0.020  1.528
 E5A  C62  C64  single    1.529  0.020  1.529
 E5A  C62  C55  single    1.512  0.020  1.512
 E5A  C56  C55  aromatic  1.390  0.020  1.390
 E5A  C56  C58  aromatic  1.391  0.020  1.391
 E5A  C55  C53  aromatic  1.395  0.020  1.395
 E5A  C58  C60  aromatic  1.386  0.020  1.386
 E5A  C53  C52  aromatic  1.389  0.020  1.389
 E5A  C60  C52  aromatic  1.395  0.020  1.395
 E5A  C52  C49  single    1.512  0.020  1.512
 E5A  C49  N47  single    1.446  0.020  1.446
 E5A  N47  C44  single    1.451  0.020  1.451
 E5A  O42  C40  single    1.409  0.020  1.409
 E5A  C44  C40  single    1.522  0.020  1.522
 E5A  O72  C4   double    1.220  0.020  1.220
 E5A  C40  C7   single    1.545  0.020  1.545
 E5A  C7   C9   single    1.533  0.020  1.533
 E5A  C7   N5   single    1.448  0.020  1.448
 E5A  C4   N5   single    1.343  0.020  1.343
 E5A  C4   C2   single    1.534  0.020  1.534
 E5A  C20  C18  aromatic  1.384  0.020  1.384
 E5A  C20  C12  single    1.396  0.020  1.396
 E5A  C9   C12  single    1.503  0.020  1.503
 E5A  C73  C2   single    1.520  0.020  1.520
 E5A  C18  C16  aromatic  1.392  0.020  1.392
 E5A  C12  C13  aromatic  1.385  0.020  1.385
 E5A  C2   N1   single    1.459  0.020  1.459
 E5A  C77  N1   single    1.451  0.020  1.451
 E5A  C16  C15  single    1.391  0.020  1.391
 E5A  N1   C38  single    1.358  0.020  1.358
 E5A  C13  C15  aromatic  1.397  0.020  1.397
 E5A  C15  O22  single    1.347  0.020  1.347
 E5A  C38  O39  double    1.226  0.020  1.226
 E5A  C38  C35  single    1.515  0.020  1.515
 E5A  O22  C23  single    1.424  0.020  1.424
 E5A  C35  C32  single    1.529  0.020  1.529
 E5A  C32  C29  single    1.524  0.020  1.524
 E5A  C23  C26  single    1.519  0.020  1.519
 E5A  C29  C26  single    1.528  0.020  1.528
 E5A  C2   H1   single    0.970  0.020  1.090
 E5A  C18  H2   single    0.930  0.020  1.080
 E5A  C13  H3   single    0.930  0.020  1.080
 E5A  C16  H4   single    0.930  0.020  1.080
 E5A  C20  H5   single    0.930  0.020  1.080
 E5A  C23  H6   single    0.970  0.020  1.090
 E5A  C23  H7   single    0.970  0.020  1.090
 E5A  C26  H8   single    0.970  0.020  1.090
 E5A  C26  H9   single    0.970  0.020  1.090
 E5A  C29  H10  single    0.970  0.020  1.090
 E5A  C29  H11  single    0.970  0.020  1.090
 E5A  C32  H12  single    0.970  0.020  1.090
 E5A  C32  H13  single    0.970  0.020  1.090
 E5A  C35  H14  single    0.970  0.020  1.090
 E5A  C35  H15  single    0.970  0.020  1.090
 E5A  C40  H16  single    0.970  0.020  1.090
 E5A  C44  H17  single    0.970  0.020  1.090
 E5A  C44  H18  single    0.970  0.020  1.090
 E5A  C49  H19  single    0.970  0.020  1.090
 E5A  C49  H20  single    0.970  0.020  1.090
 E5A  C53  H21  single    0.930  0.020  1.080
 E5A  C56  H22  single    0.930  0.020  1.080
 E5A  C58  H23  single    0.930  0.020  1.080
 E5A  C60  H24  single    0.930  0.020  1.080
 E5A  C62  H25  single    0.970  0.020  1.090
 E5A  C64  H26  single    0.970  0.020  1.090
 E5A  C64  H27  single    0.970  0.020  1.090
 E5A  C64  H28  single    0.970  0.020  1.090
 E5A  C68  H29  single    0.970  0.020  1.090
 E5A  C68  H30  single    0.970  0.020  1.090
 E5A  C68  H31  single    0.970  0.020  1.090
 E5A  C7   H32  single    0.970  0.020  1.090
 E5A  C73  H33  single    0.970  0.020  1.090
 E5A  C73  H34  single    0.970  0.020  1.090
 E5A  C73  H35  single    0.970  0.020  1.090
 E5A  C77  H36  single    0.970  0.020  1.090
 E5A  C77  H37  single    0.970  0.020  1.090
 E5A  C77  H38  single    0.970  0.020  1.090
 E5A  C9   H39  single    0.970  0.020  1.090
 E5A  C9   H40  single    0.970  0.020  1.090
 E5A  N47  H41  single    0.890  0.020  1.040
 E5A  N5   H43  single    0.860  0.020  1.020
 E5A  O42  H44  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
 E5A  H1   C2   N1   107.17  3.000
 E5A  H1   C2   C73  108.21  3.000
 E5A  N1   C2   C73  111.63  3.000
 E5A  H1   C2   C4   107.24  3.000
 E5A  N1   C2   C4   110.43  3.000
 E5A  C73  C2   C4   111.93  3.000
 E5A  O72  C4   N5   123.71  3.000
 E5A  N5   C4   C2   114.24  3.000
 E5A  O72  C4   C2   122.03  3.000
 E5A  C9   C12  C20  121.04  3.000
 E5A  C9   C12  C13  119.98  3.000
 E5A  C20  C12  C13  118.98  3.000
 E5A  O22  C15  C16  124.84  3.000
 E5A  O22  C15  C13  115.68  3.000
 E5A  C16  C15  C13  119.48  3.000
 E5A  H2   C18  C20  119.82  3.000
 E5A  H2   C18  C16  118.82  3.000
 E5A  C20  C18  C16  121.36  3.000
 E5A  H3   C13  C15  118.88  3.000
 E5A  H3   C13  C12  119.79  3.000
 E5A  C15  C13  C12  121.32  3.000
 E5A  H4   C16  C18  119.23  3.000
 E5A  H4   C16  C15  121.69  3.000
 E5A  C18  C16  C15  119.07  3.000
 E5A  H5   C20  C18  119.90  3.000
 E5A  H5   C20  C12  120.31  3.000
 E5A  C18  C20  C12  119.78  3.000
 E5A  H7   C23  H6   107.33  3.000
 E5A  H7   C23  O22  111.19  3.000
 E5A  H6   C23  O22  108.91  3.000
 E5A  H7   C23  C26  109.43  3.000
 E5A  H6   C23  C26  111.07  3.000
 E5A  O22  C23  C26  108.91  3.000
 E5A  H9   C26  H8   105.95  3.000
 E5A  H9   C26  C29  108.27  3.000
 E5A  H8   C26  C29  111.00  3.000
 E5A  H9   C26  C23  107.67  3.000
 E5A  H8   C26  C23  109.39  3.000
 E5A  C29  C26  C23  114.18  3.000
 E5A  H11  C29  H10  105.84  3.000
 E5A  H11  C29  C32  109.30  3.000
 E5A  H10  C29  C32  108.67  3.000
 E5A  H11  C29  C26  108.65  3.000
 E5A  H10  C29  C26  108.38  3.000
 E5A  C32  C29  C26  115.57  3.000
 E5A  H13  C32  H12  106.15  3.000
 E5A  H13  C32  C35  109.04  3.000
 E5A  H12  C32  C35  109.44  3.000
 E5A  H13  C32  C29  109.99  3.000
 E5A  H12  C32  C29  110.40  3.000
 E5A  C35  C32  C29  111.66  3.000
 E5A  H15  C35  H14  106.41  3.000
 E5A  H15  C35  C38  107.00  3.000
 E5A  H14  C35  C38  110.56  3.000
 E5A  H15  C35  C32  109.88  3.000
 E5A  H14  C35  C32  109.62  3.000
 E5A  C38  C35  C32  113.12  3.000
 E5A  O39  C38  N1   121.49  3.000
 E5A  O39  C38  C35  120.46  3.000
 E5A  N1   C38  C35  118.04  3.000
 E5A  H16  C40  O42  110.41  3.000
 E5A  H16  C40  C7   107.16  3.000
 E5A  O42  C40  C7   111.08  3.000
 E5A  H16  C40  C44  108.78  3.000
 E5A  C7   C40  C44  111.85  3.000
 E5A  O42  C40  C44  107.56  3.000
 E5A  H18  C44  H17  106.38  3.000
 E5A  H18  C44  N47  111.78  3.000
 E5A  H17  C44  N47  108.85  3.000
 E5A  H18  C44  C40  110.06  3.000
 E5A  H17  C44  C40  108.28  3.000
 E5A  N47  C44  C40  111.31  3.000
 E5A  H20  C49  H19  105.63  3.000
 E5A  H20  C49  N47  107.57  3.000
 E5A  H19  C49  N47  113.29  3.000
 E5A  H20  C49  C52  108.42  3.000
 E5A  H19  C49  C52  108.41  3.000
 E5A  N47  C49  C52  113.15  3.000
 E5A  C60  C52  C53  118.80  3.000
 E5A  C60  C52  C49  119.72  3.000
 E5A  C53  C52  C49  121.48  3.000
 E5A  H21  C53  C55  120.00  3.000
 E5A  H21  C53  C52  118.33  3.000
 E5A  C55  C53  C52  121.64  3.000
 E5A  C62  C55  C56  121.06  3.000
 E5A  C56  C55  C53  118.60  3.000
 E5A  C62  C55  C53  120.33  3.000
 E5A  H22  C56  C58  119.88  3.000
 E5A  H22  C56  C55  119.69  3.000
 E5A  C58  C56  C55  120.43  3.000
 E5A  H23  C58  C60  119.92  3.000
 E5A  H23  C58  C56  119.85  3.000
 E5A  C60  C58  C56  120.22  3.000
 E5A  H24  C60  C58  119.88  3.000
 E5A  H24  C60  C52  119.82  3.000
 E5A  C58  C60  C52  120.30  3.000
 E5A  H25  C62  C68  107.59  3.000
 E5A  H25  C62  C64  107.84  3.000
 E5A  C68  C62  C64  111.09  3.000
 E5A  H25  C62  C55  107.58  3.000
 E5A  C64  C62  C55  110.79  3.000
 E5A  C68  C62  C55  111.75  3.000
 E5A  H28  C64  H27  107.94  3.000
 E5A  H28  C64  H26  107.74  3.000
 E5A  H27  C64  H26  107.69  3.000
 E5A  H28  C64  C62  110.84  3.000
 E5A  H27  C64  C62  111.33  3.000
 E5A  H26  C64  C62  111.15  3.000
 E5A  H31  C68  H30  107.59  3.000
 E5A  H31  C68  H29  107.83  3.000
 E5A  H30  C68  H29  107.84  3.000
 E5A  H31  C68  C62  111.46  3.000
 E5A  H30  C68  C62  110.66  3.000
 E5A  H29  C68  C62  111.29  3.000
 E5A  H32  C7   N5   107.54  3.000
 E5A  H32  C7   C9   108.98  3.000
 E5A  N5   C7   C9   110.03  3.000
 E5A  H32  C7   C40  108.96  3.000
 E5A  N5   C7   C40  110.01  3.000
 E5A  C9   C7   C40  111.24  3.000
 E5A  H35  C73  H34  107.90  3.000
 E5A  H35  C73  H33  107.76  3.000
 E5A  H34  C73  H33  108.23  3.000
 E5A  H35  C73  C2   111.02  3.000
 E5A  H34  C73  C2   112.41  3.000
 E5A  H33  C73  C2   109.38  3.000
 E5A  H40  C9   H39  106.66  3.000
 E5A  H40  C9   C7   108.38  3.000
 E5A  H39  C9   C7   109.45  3.000
 E5A  H40  C9   C12  109.01  3.000
 E5A  H39  C9   C12  109.47  3.000
 E5A  C7   C9   C12  113.64  3.000
 E5A  C77  N1   C38  124.69  3.000
 E5A  C38  N1   C2   118.72  3.000
 E5A  C77  N1   C2   116.15  3.000
 E5A  H41  N47  C49  108.89  3.000
 E5A  H41  N47  C44  109.29  3.000
 E5A  C49  N47  C44  113.84  3.000
 E5A  H43  N5   C7   117.06  3.000
 E5A  H43  N5   C4   118.16  3.000
 E5A  C7   N5   C4   124.77  3.000
 E5A  C23  O22  C15  120.99  3.000
 E5A  H44  O42  C40  109.06  3.000
 E5A  H38  C77  H37  108.24  3.000
 E5A  H38  C77  H36  106.76  3.000
 E5A  H37  C77  H36  108.37  3.000
 E5A  H38  C77  N1   109.71  3.000
 E5A  H37  C77  N1   111.88  3.000
 E5A  H36  C77  N1   111.69  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
 E5A  CONST_01  C16  C18  C20  C12     0.00   0.0  0
 E5A  CONST_02  C16  C15  C13  C12     0.00   0.0  0
 E5A  CONST_03  C20  C18  C16  C15     0.00   0.0  0
 E5A  CONST_04  C20  C12  C13  C15     0.00   0.0  0
 E5A  CONST_05  C13  C12  C20  C18     0.00   0.0  0
 E5A  CONST_06  C13  C15  C16  C18     0.00   0.0  0
 E5A  CONST_07  C56  C55  C53  C52     0.00   0.0  0
 E5A  CONST_08  C56  C58  C60  C52     0.00   0.0  0
 E5A  CONST_09  C58  C56  C55  C53     0.00   0.0  0
 E5A  CONST_10  C58  C60  C52  C53     0.00   0.0  0
 E5A  CONST_11  C60  C58  C56  C55     0.00   0.0  0
 E5A  CONST_12  C60  C52  C53  C55     0.00   0.0  0
 E5A  CONST_13  C7   N5   C4   C2    180.00   0.0  0
 E5A  CONST_14  C35  C38  N1   C2    180.00   0.0  0
 E5A  CONST_15  C55  C53  C52  C49   180.00   0.0  0
 E5A  CONST_16  C58  C60  C52  C49   180.00   0.0  0
 E5A  CONST_17  C62  C55  C53  C52   180.00   0.0  0
 E5A  CONST_18  C62  C55  C56  C58   180.00   0.0  0
 E5A  CONST_19  O39  C38  N1   C2      0.00   0.0  0
 E5A  CONST_20  C77  N1   C38  C35     0.00   0.0  0
 E5A  CONST_21  O72  C4   N5   C7      0.00   0.0  0
 E5A  CONST_22  H2   C18  C20  C12   180.00   0.0  0
 E5A  CONST_23  H5   C20  C12  C13   180.00   0.0  0
 E5A  CONST_24  H4   C16  C15  C13   180.00   0.0  0
 E5A  CONST_25  H3   C13  C15  C16   180.00   0.0  0
 E5A  CONST_26  H23  C58  C60  C52   180.00   0.0  0
 E5A  CONST_27  H22  C56  C55  C53   180.00   0.0  0
 E5A  CONST_28  H24  C60  C52  C53   180.00   0.0  0
 E5A  CONST_29  H21  C53  C55  C56   180.00   0.0  0
 E5A  CONST_30  H43  N5   C4   C2      0.00   0.0  0
 E5A  CONST_31  O39  C38  N1   C77   180.00   0.0  0
 E5A  Var_01    C26  C23  O22  C15   138.86  30.0  1
 E5A  Var_02    C7   C9   C12  C13   116.59  30.0  1
 E5A  Var_03    C32  C29  C26  C23    56.54  30.0  1
 E5A  Var_04    C35  C32  C29  C26  -178.00  30.0  1
 E5A  Var_05    C38  C35  C32  C29   176.00  30.0  1
 E5A  Var_06    O22  C23  C26  C29   -81.70  30.0  1
 E5A  Var_07    N1   C38  C35  C32   -69.98  30.0  1
 E5A  Var_08    C68  C62  C55  C53    60.33  30.0  2
 E5A  Var_09    N47  C49  C52  C53    17.54  30.0  2
 E5A  Var_10    H36  C77  N1   C2    152.41  30.0  3
 E5A  Var_11    C52  C49  N47  C44    77.00  30.0  2
 E5A  Var_12    H29  C68  C62  C55    58.46  30.0  3
 E5A  Var_13    H26  C64  C62  C55   -58.78  30.0  3
 E5A  Var_14    C49  N47  C44  C40  -165.04  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
 E5A  chir_01  C2   C4   C73  N1   positiv
 E5A  chir_02  C40  O42  C44  C7   positiv
 E5A  chir_03  C7   N5   C9   C40  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
 E5A  plan-1  C12  0.020
 E5A  plan-1  C15  0.020
 E5A  plan-1  C18  0.020
 E5A  plan-1  C13  0.020
 E5A  plan-1  C16  0.020
 E5A  plan-1  C20  0.020
 E5A  plan-1  C9   0.020
 E5A  plan-1  O22  0.020
 E5A  plan-1  H2   0.020
 E5A  plan-1  H3   0.020
 E5A  plan-1  H4   0.020
 E5A  plan-1  H5   0.020
 E5A  plan-2  C49  0.020
 E5A  plan-2  C52  0.020
 E5A  plan-2  C53  0.020
 E5A  plan-2  C55  0.020
 E5A  plan-2  C56  0.020
 E5A  plan-2  C58  0.020
 E5A  plan-2  C60  0.020
 E5A  plan-2  C62  0.020
 E5A  plan-2  H21  0.020
 E5A  plan-2  H22  0.020
 E5A  plan-2  H23  0.020
 E5A  plan-2  H24  0.020
 E5A  plan-3  C2   0.020
 E5A  plan-3  C4   0.020
 E5A  plan-3  C7   0.020
 E5A  plan-3  N5   0.020
 E5A  plan-3  O72  0.020
 E5A  plan-3  H43  0.020
 E5A  plan-4  C2   0.020
 E5A  plan-4  C35  0.020
 E5A  plan-4  C38  0.020
 E5A  plan-4  N1   0.020
 E5A  plan-4  O39  0.020
 E5A  plan-4  C77  0.020

