# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 06:58:31 2020
#   Inital geometry file: a 263 line input string
#   Ligand name: N-[(1S,2S)-1-benzyl-3-([3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]{2-[(3aR,5S,7aS)-hexahydro-1,3-benzodioxol-5-yl]ethyl}amino)-2-hydroxypropyl]-4-(benzyloxy)-3,5-dimethoxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1OCc2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CN(CC[C@@H]4CC[C@@H]5OCO[C@@H]5C4)C(=O)CCN6C(=O)c7ccccc7C6=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
 EH5  EH5  N-[(1S,2S)-1-benzyl-3-([3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]{2-[(3aR,5S,7aS)-hexahydro-1,3-benzodioxol-5-yl]ethyl}amino)-2-hydroxypropyl]-4-(benzyloxy)-3,5-dimethoxybenzamide  ligand  110  59  .  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_EH5
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
 EH5  CA    C  CH1   0  -0.106    0.7604   3.1505  -0.5337
 EH5  CB    C  CH2   0  -0.539    1.1113   4.2535  -1.5381
 EH5  CG    C  CR6   0   0.159    2.3603   4.9895  -1.1422
 EH5  CD1   C  CR16  0  -0.324    3.5876   4.6912  -1.7269
 EH5  CD2   C  CR16  0  -0.302    2.3189   5.9618  -0.1444
 EH5  CE1   C  CR16  0  -0.235    4.7464   5.3449  -1.3274
 EH5  CE2   C  CR16  0  -0.241    3.4724   6.6198   0.2571
 EH5  CZ    C  CR16  0  -0.272    4.6921   6.3120  -0.3336
 EH5  N2    N  NH1   0  -0.667    1.8487   2.1960  -0.4486
 EH5  C1    C  CH1   0   0.038   -0.5680   2.4676  -0.8750
 EH5  CB1   C  CH2   0  -0.342   -0.9809   1.4712   0.2081
 EH5  N1    N  NT    0  -0.452   -2.3187   0.9500  -0.0082
 EH5  O1    O  OH1   0  -0.656   -0.5565   1.8771  -2.1550
 EH5  C3    C  CH2   0  -0.332   -2.4564  -0.3630  -0.6191
 EH5  C4    C  CH2   0  -0.418   -2.4475  -1.4917   0.4066
 EH5  C2    C  C     0   0.586   -3.3713   1.6876   0.4016
 EH5  C6    C  CH2   0  -0.614   -4.7590   1.1418   0.1273
 EH5  O2    O  O     0  -0.506   -3.2272   2.7718   0.9541
 EH5  C7    C  CH2   0  -0.298   -5.8307   1.9360   0.8620
 EH5  C5    C  C     0   0.542    2.4923   1.9074   0.7033
 EH5  O3    O  O     0  -0.475    2.1441   2.3373   1.7915
 EH5  C10   C  CR16  0  -0.241  -11.2290  -0.6507   0.0748
 EH5  C22   C  CR16  0  -0.296  -10.0852  -0.7078   0.8699
 EH5  C14   C  CR56  0  -0.026   -9.0773   0.1883   0.5867
 EH5  C18   C  CR56  0  -0.029   -9.1888   1.1070  -0.4441
 EH5  C32   C  CR16  0  -0.296  -10.3130   1.1725  -1.2383
 EH5  C26   C  CR16  0  -0.241  -11.3411   0.2730  -0.9603
 EH5  C30   C  CR5   0   0.576   -7.7588   0.3864   1.2333
 EH5  N3    N  NR5   0  -0.602   -7.1537   1.4339   0.5563
 EH5  C9    C  CR5   0   0.577   -7.9438   1.9100  -0.4783
 EH5  O7    O  O     0  -0.400   -7.6431   2.8001  -1.2329
 EH5  C11   C  CH2   0  -0.435   -3.9804  -3.0873  -0.8490
 EH5  C23   C  CH2   0  -0.470   -4.0743  -4.4576  -1.5070
 EH5  C15   C  CH1   0   0.023   -3.7049  -5.6028  -0.5881
 EH5  C19   C  CH1   0   0.001   -2.4849  -5.3698   0.2934
 EH5  C33   C  CH2   0  -0.444   -2.3973  -3.9540   0.8585
 EH5  C27   C  CH1   0  -0.254   -2.6083  -2.8800  -0.2081
 EH5  O5    O  O2    0  -0.514   -4.7095  -5.8302   0.3912
 EH5  C8    C  CH2   0   0.077   -4.0908  -6.4556   1.4842
 EH5  O8    O  O2    0  -0.514   -2.6977  -6.3267   1.3211
 EH5  C12   C  CR6   0   0.192    5.9215  -0.6129   0.4155
 EH5  C24   C  CR6   0   0.347    5.8582   0.3982   1.3789
 EH5  C16   C  CR16  0  -0.447    4.7259   1.2016   1.4667
 EH5  C20   C  CR6   0  -0.001    3.6838   1.0154   0.5676
 EH5  C34   C  CR16  0  -0.462    3.7380   0.0194  -0.4009
 EH5  C28   C  CR6   0   0.349    4.8623  -0.8000  -0.4767
 EH5  O9    O  O2    0  -0.459    6.9336   0.5092   2.1730
 EH5  O6    O  O2    0  -0.457    5.0173  -1.8009  -1.3563
 EH5  C31   C  CH3   0  -0.442    3.9777  -2.0549  -2.2809
 EH5  C37   C  CH3   0  -0.441    6.9281   1.5047   3.1784
 EH5  C36   C  CH2   0  -0.225    8.0468  -0.9606  -0.5029
 EH5  C13   C  CR16  0  -0.262   11.0532  -4.0159  -0.5450
 EH5  C25   C  CR16  0  -0.244    9.9167  -4.1422  -1.3356
 EH5  C17   C  CR16  0  -0.282    8.9516  -3.1458  -1.3266
 EH5  C21   C  CR6   0   0.076    9.1119  -2.0122  -0.5330
 EH5  C35   C  CR16  0  -0.298   10.2494  -1.8965   0.2588
 EH5  C29   C  CR16  0  -0.243   11.2189  -2.8915   0.2520
 EH5  HA1   H  HCH1  0   0.272    0.6495   3.6046   0.4529
 EH5  HB1   H  HCH2  0   0.257    1.2248   3.8223  -2.5360
 EH5  HB2   H  HCH2  0   0.263    0.2681   4.9466  -1.5911
 EH5  HD11  H  HCR6  0   0.246    3.6404   3.9444  -2.5110
 EH5  HD21  H  HCR6  0   0.246    1.3710   6.2092   0.3205
 EH5  HE11  H  HCR6  0   0.252    5.6912   5.1008  -1.7964
 EH5  HE21  H  HCR6  0   0.253    3.4201   7.3758   1.0299
 EH5  HZ1   H  HCR6  0   0.253    5.5926   6.8272  -0.0243
 EH5  HN21  H  HNH1  0   0.399    2.3113   1.9520  -1.3109
 EH5  H11   H  HCH1  0   0.252   -1.3244   3.2559  -0.9205
 EH5  HB11  H  HCH2  0   0.253   -0.2868   0.6274   0.2322
 EH5  HB12  H  HCH2  0   0.260   -0.9219   1.9487   1.1866
 EH5  HO11  H  HOH1  0   0.438    0.0768   1.1509  -2.1589
 EH5  H31   H  HCH2  0   0.260   -3.3597  -0.3853  -1.2271
 EH5  H32   H  HCH2  0   0.260   -1.6343  -0.5010  -1.3216
 EH5  H41   H  HCH2  0   0.241   -1.5059  -1.4515   0.9637
 EH5  H42   H  HCH2  0   0.221   -3.2424  -1.3301   1.1431
 EH5  H61   H  HCH2  0   0.291   -4.9404   1.1863  -0.9514
 EH5  H62   H  HCH2  0   0.268   -4.8325   0.0887   0.4056
 EH5  H71   H  HCH2  0   0.277   -5.6881   1.8786   1.9400
 EH5  H72   H  HCH2  0   0.277   -5.7988   2.9878   0.5875
 EH5  H101  H  HCR6  0   0.279  -12.0448  -1.3350   0.2649
 EH5  H221  H  HCR6  0   0.277   -9.9992  -1.4261   1.6741
 EH5  H321  H  HCR6  0   0.277  -10.3993   1.8892  -2.0440
 EH5  H261  H  HCR6  0   0.279  -12.2424   0.2920  -1.5582
 EH5  H111  H  HCH2  0   0.218   -4.7552  -2.9724  -0.0830
 EH5  H112  H  HCH2  0   0.241   -4.1801  -2.3268  -1.6068
 EH5  H231  H  HCH2  0   0.249   -5.0694  -4.6283  -1.9243
 EH5  H232  H  HCH2  0   0.234   -3.3807  -4.4906  -2.3526
 EH5  H151  H  HCH1  0   0.232   -3.5559  -6.5113  -1.1896
 EH5  H191  H  HCH1  0   0.252   -1.5588  -5.6302  -0.2251
 EH5  H331  H  HCH2  0   0.242   -1.4260  -3.8242   1.3436
 EH5  H332  H  HCH2  0   0.228   -3.1541  -3.8146   1.6386
 EH5  H271  H  HCH1  0   0.222   -1.8419  -3.0035  -0.9866
 EH5  H81   H  HCH2  0   0.205   -4.4395  -5.9698   2.4038
 EH5  H82   H  HCH2  0   0.208   -4.3326  -7.5247   1.5328
 EH5  H161  H  HCR6  0   0.284    4.6471   1.9835   2.2083
 EH5  H341  H  HCR6  0   0.275    2.8997  -0.1435  -1.0648
 EH5  H311  H  HCH3  0   0.231    3.7980  -1.2000  -2.9378
 EH5  H312  H  HCH3  0   0.264    4.3037  -2.8977  -2.8849
 EH5  H313  H  HCH3  0   0.232    3.0430  -2.3215  -1.7810
 EH5  H371  H  HCH3  0   0.263    7.8791   1.4214   3.6982
 EH5  H372  H  HCH3  0   0.231    6.8448   2.5095   2.7570
 EH5  H373  H  HCH3  0   0.232    6.1189   1.3534   3.8972
 EH5  H361  H  HCH2  0   0.236    7.6523  -0.7846  -1.5081
 EH5  H362  H  HCH2  0   0.239    8.4490  -0.0134  -0.1311
 EH5  H251  H  HCR6  0   0.257    9.7845  -5.0164  -1.9600
 EH5  H171  H  HCR6  0   0.250    8.0677  -3.2440  -1.9462
 EH5  H351  H  HCR6  0   0.252   10.3823  -1.0203   0.8828
 EH5  H291  H  HCR6  0   0.257   12.1025  -2.7882   0.8686
 EH5  O4    O  O     0  -0.400   -7.2738  -0.2157   2.1577
 EH5  O10   O  O2    0  -0.480    7.0035  -1.4280   0.3586
 EH5  H131  H  HCR6  0   0.258   11.8082  -4.7912  -0.5532

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
 EH5  CA   CB    single    1.532  0.020  1.532
 EH5  CA   N2    single    1.450  0.020  1.450
 EH5  CA   C1    single    1.532  0.020  1.532
 EH5  CA   HA1   single    0.970  0.020  1.090
 EH5  CB   CG    single    1.503  0.020  1.503
 EH5  CB   HB1   single    0.970  0.020  1.090
 EH5  CB   HB2   single    0.970  0.020  1.090
 EH5  CG   CD1   aromatic  1.392  0.020  1.392
 EH5  CG   CD2   aromatic  1.394  0.020  1.394
 EH5  CD1  CE1   aromatic  1.389  0.020  1.389
 EH5  CD1  HD11  single    0.930  0.020  1.080
 EH5  CD2  CE2   aromatic  1.387  0.020  1.387
 EH5  CD2  HD21  single    0.930  0.020  1.080
 EH5  CE1  CZ    aromatic  1.388  0.020  1.388
 EH5  CE1  HE11  single    0.930  0.020  1.080
 EH5  CE2  CZ    aromatic  1.390  0.020  1.390
 EH5  CE2  HE21  single    0.930  0.020  1.080
 EH5  CZ   HZ1   single    0.930  0.020  1.080
 EH5  N2   C5    single    1.351  0.020  1.351
 EH5  N2   HN21  single    0.860  0.020  1.020
 EH5  C1   CB1   single    1.528  0.020  1.528
 EH5  C1   O1    single    1.410  0.020  1.410
 EH5  C1   H11   single    0.970  0.020  1.090
 EH5  CB1  N1    single    1.452  0.020  1.452
 EH5  CB1  HB11  single    0.970  0.020  1.090
 EH5  CB1  HB12  single    0.970  0.020  1.090
 EH5  N1   C3    single    1.455  0.020  1.455
 EH5  N1   C2    single    1.349  0.020  1.349
 EH5  O1   HO11  single    0.850  0.020  0.980
 EH5  C3   C4    single    1.525  0.020  1.525
 EH5  C3   H31   single    0.970  0.020  1.090
 EH5  C3   H32   single    0.970  0.020  1.090
 EH5  C4   C27   single    1.527  0.020  1.527
 EH5  C4   H41   single    0.970  0.020  1.090
 EH5  C4   H42   single    0.970  0.020  1.090
 EH5  C2   C6    single    1.516  0.020  1.516
 EH5  C2   O2    double    1.225  0.020  1.225
 EH5  C6   C7    single    1.523  0.020  1.523
 EH5  C6   H61   single    0.970  0.020  1.090
 EH5  C6   H62   single    0.970  0.020  1.090
 EH5  C7   N3    single    1.448  0.020  1.448
 EH5  C7   H71   single    0.970  0.020  1.090
 EH5  C7   H72   single    0.970  0.020  1.090
 EH5  C5   O3    double    1.221  0.020  1.221
 EH5  C5   C20   single    1.495  0.020  1.495
 EH5  C10  C22   aromatic  1.394  0.020  1.394
 EH5  C10  C26   aromatic  1.392  0.020  1.392
 EH5  C10  H101  single    0.930  0.020  1.080
 EH5  C22  C14   aromatic  1.378  0.020  1.378
 EH5  C22  H221  single    0.930  0.020  1.080
 EH5  C14  C18   aromatic  1.385  0.020  1.385
 EH5  C14  C30   single    1.482  0.020  1.482
 EH5  C18  C32   aromatic  1.378  0.020  1.378
 EH5  C18  C9    single    1.482  0.020  1.482
 EH5  C32  C26   aromatic  1.394  0.020  1.394
 EH5  C32  H321  single    0.930  0.020  1.080
 EH5  C26  H261  single    0.930  0.020  1.080
 EH5  C30  N3    single    1.386  0.020  1.386
 EH5  C30  O4    double    1.205  0.020  1.205
 EH5  N3   C9    single    1.386  0.020  1.386
 EH5  C9   O7    double    1.205  0.020  1.205
 EH5  C11  C23   single    1.523  0.020  1.523
 EH5  C11  C27   single    1.529  0.020  1.529
 EH5  C11  H111  single    0.970  0.020  1.090
 EH5  C11  H112  single    0.970  0.020  1.090
 EH5  C23  C15   single    1.514  0.020  1.514
 EH5  C23  H231  single    0.970  0.020  1.090
 EH5  C23  H232  single    0.970  0.020  1.090
 EH5  C15  C19   single    1.523  0.020  1.523
 EH5  C15  O5    single    1.421  0.020  1.421
 EH5  C15  H151  single    0.970  0.020  1.090
 EH5  C19  C33   single    1.527  0.020  1.527
 EH5  C19  O8    single    1.420  0.020  1.420
 EH5  C19  H191  single    0.970  0.020  1.090
 EH5  C33  C27   single    1.528  0.020  1.528
 EH5  C33  H331  single    0.970  0.020  1.090
 EH5  C33  H332  single    0.970  0.020  1.090
 EH5  C27  H271  single    0.970  0.020  1.090
 EH5  O5   C8    single    1.403  0.020  1.403
 EH5  C8   O8    single    1.408  0.020  1.408
 EH5  C8   H81   single    0.970  0.020  1.090
 EH5  C8   H82   single    0.970  0.020  1.090
 EH5  C12  C24   aromatic  1.398  0.020  1.398
 EH5  C12  C28   aromatic  1.397  0.020  1.397
 EH5  C12  O10   single    1.356  0.020  1.356
 EH5  C24  C16   aromatic  1.391  0.020  1.391
 EH5  C24  O9    single    1.341  0.020  1.341
 EH5  C16  C20   aromatic  1.389  0.020  1.389
 EH5  C16  H161  single    0.930  0.020  1.080
 EH5  C20  C34   aromatic  1.390  0.020  1.390
 EH5  C34  C28   aromatic  1.393  0.020  1.393
 EH5  C34  H341  single    0.930  0.020  1.080
 EH5  C28  O6    single    1.341  0.020  1.341
 EH5  O10  C36   single    1.431  0.020  1.431
 EH5  O9   C37   single    1.415  0.020  1.415
 EH5  O6   C31   single    1.414  0.020  1.414
 EH5  C31  H311  single    0.970  0.020  1.090
 EH5  C31  H312  single    0.970  0.020  1.090
 EH5  C31  H313  single    0.970  0.020  1.090
 EH5  C37  H371  single    0.970  0.020  1.090
 EH5  C37  H372  single    0.970  0.020  1.090
 EH5  C37  H373  single    0.970  0.020  1.090
 EH5  C36  C21   single    1.497  0.020  1.497
 EH5  C36  H361  single    0.970  0.020  1.090
 EH5  C36  H362  single    0.970  0.020  1.090
 EH5  C13  C25   aromatic  1.390  0.020  1.390
 EH5  C13  C29   aromatic  1.388  0.020  1.388
 EH5  C13  H131  single    0.930  0.020  1.080
 EH5  C25  C17   aromatic  1.387  0.020  1.387
 EH5  C25  H251  single    0.930  0.020  1.080
 EH5  C17  C21   aromatic  1.393  0.020  1.393
 EH5  C17  H171  single    0.930  0.020  1.080
 EH5  C21  C35   aromatic  1.391  0.020  1.391
 EH5  C35  C29   aromatic  1.389  0.020  1.389
 EH5  C35  H351  single    0.930  0.020  1.080
 EH5  C29  H291  single    0.930  0.020  1.080

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
 EH5  HA1   CA   C1    107.37  3.000
 EH5  HA1   CA   N2    107.28  3.000
 EH5  C1    CA   N2    111.74  3.000
 EH5  HA1   CA   CB    108.43  3.000
 EH5  C1    CA   CB    111.92  3.000
 EH5  N2    CA   CB    109.90  3.000
 EH5  HB2   CB   HB1   106.62  3.000
 EH5  HB2   CB   CG    110.09  3.000
 EH5  HB1   CB   CG    110.33  3.000
 EH5  HB2   CB   CA    108.16  3.000
 EH5  HB1   CB   CA    109.77  3.000
 EH5  CG    CB   CA    111.73  3.000
 EH5  CD2   CG   CD1   118.45  3.000
 EH5  CD2   CG   CB    120.37  3.000
 EH5  CD1   CG   CB    121.15  3.000
 EH5  HD11  CD1  CE1   119.44  3.000
 EH5  HD11  CD1  CG    119.63  3.000
 EH5  CE1   CD1  CG    120.93  3.000
 EH5  HD21  CD2  CE2   119.64  3.000
 EH5  HD21  CD2  CG    119.47  3.000
 EH5  CE2   CD2  CG    120.89  3.000
 EH5  HE11  CE1  CZ    120.10  3.000
 EH5  HE11  CE1  CD1   119.82  3.000
 EH5  CZ    CE1  CD1   120.08  3.000
 EH5  HE21  CE2  CZ    120.04  3.000
 EH5  HE21  CE2  CD2   119.85  3.000
 EH5  CZ    CE2  CD2   120.11  3.000
 EH5  HZ1   CZ   CE2   120.21  3.000
 EH5  HZ1   CZ   CE1   120.25  3.000
 EH5  CE2   CZ   CE1   119.54  3.000
 EH5  HN21  N2   C5    117.32  3.000
 EH5  HN21  N2   CA    116.96  3.000
 EH5  C5    N2   CA    123.25  3.000
 EH5  H11   C1   O1    105.65  3.000
 EH5  H11   C1   CB1   108.21  3.000
 EH5  O1    C1   CB1   111.87  3.000
 EH5  H11   C1   CA    106.72  3.000
 EH5  O1    C1   CA    112.45  3.000
 EH5  CB1   C1   CA    111.53  3.000
 EH5  HB12  CB1  HB11  106.49  3.000
 EH5  HB12  CB1  N1    109.92  3.000
 EH5  HB11  CB1  N1    108.14  3.000
 EH5  HB12  CB1  C1    109.62  3.000
 EH5  HB11  CB1  C1    110.33  3.000
 EH5  N1    CB1  C1    112.17  3.000
 EH5  C2    N1   C3    123.18  3.000
 EH5  C2    N1   CB1   118.52  3.000
 EH5  C3    N1   CB1   118.27  3.000
 EH5  HO11  O1   C1    108.95  3.000
 EH5  H32   C3   H31   105.26  3.000
 EH5  H32   C3   C4    109.59  3.000
 EH5  H31   C3   C4    111.41  3.000
 EH5  H32   C3   N1    108.27  3.000
 EH5  H31   C3   N1    109.35  3.000
 EH5  C4    C3   N1    112.64  3.000
 EH5  H42   C4   H41   106.05  3.000
 EH5  H42   C4   C27   109.17  3.000
 EH5  H41   C4   C27   109.19  3.000
 EH5  H42   C4   C3    109.80  3.000
 EH5  H41   C4   C3    108.67  3.000
 EH5  C27   C4   C3    113.67  3.000
 EH5  O2    C2   C6    120.51  3.000
 EH5  O2    C2   N1    121.94  3.000
 EH5  C6    C2   N1    117.53  3.000
 EH5  H62   C6   H61   106.21  3.000
 EH5  H62   C6   C7    109.43  3.000
 EH5  H61   C6   C7    109.73  3.000
 EH5  H62   C6   C2    111.27  3.000
 EH5  H61   C6   C2    108.38  3.000
 EH5  C7    C6   C2    111.66  3.000
 EH5  H72   C7   H71   107.28  3.000
 EH5  H72   C7   N3    108.00  3.000
 EH5  H71   C7   N3    108.09  3.000
 EH5  H72   C7   C6    111.22  3.000
 EH5  H71   C7   C6    110.98  3.000
 EH5  N3    C7   C6    111.12  3.000
 EH5  C20   C5   O3    121.23  3.000
 EH5  C20   C5   N2    115.47  3.000
 EH5  O3    C5   N2    123.30  3.000
 EH5  H101  C10  C26   119.33  3.000
 EH5  H101  C10  C22   119.51  3.000
 EH5  C26   C10  C22   121.16  3.000
 EH5  H221  C22  C14   121.76  3.000
 EH5  H221  C22  C10   121.09  3.000
 EH5  C14   C22  C10   117.14  3.000
 EH5  C30   C14  C18   107.92  3.000
 EH5  C30   C14  C22   130.39  3.000
 EH5  C18   C14  C22   121.69  3.000
 EH5  C9    C18  C32   130.27  3.000
 EH5  C9    C18  C14   107.99  3.000
 EH5  C32   C18  C14   121.74  3.000
 EH5  H321  C32  C26   121.14  3.000
 EH5  H321  C32  C18   121.72  3.000
 EH5  C26   C32  C18   117.14  3.000
 EH5  H261  C26  C32   119.53  3.000
 EH5  H261  C26  C10   119.33  3.000
 EH5  C32   C26  C10   121.14  3.000
 EH5  O4    C30  N3    125.20  3.000
 EH5  O4    C30  C14   128.76  3.000
 EH5  N3    C30  C14   106.04  3.000
 EH5  C9    N3   C30   112.04  3.000
 EH5  C9    N3   C7    124.01  3.000
 EH5  C30   N3   C7    123.91  3.000
 EH5  O7    C9   N3    125.37  3.000
 EH5  O7    C9   C18   128.63  3.000
 EH5  N3    C9   C18   106.00  3.000
 EH5  H112  C11  H111  106.43  3.000
 EH5  H112  C11  C27   111.14  3.000
 EH5  H111  C11  C27   109.12  3.000
 EH5  H112  C11  C23   108.39  3.000
 EH5  H111  C11  C23   110.66  3.000
 EH5  C27   C11  C23   111.01  3.000
 EH5  H232  C23  H231  106.11  3.000
 EH5  H232  C23  C15   106.95  3.000
 EH5  H231  C23  C15   109.62  3.000
 EH5  H232  C23  C11   108.78  3.000
 EH5  H231  C23  C11   111.21  3.000
 EH5  C15   C23  C11   113.79  3.000
 EH5  H151  C15  O5    109.91  3.000
 EH5  H151  C15  C19   109.54  3.000
 EH5  O5    C15  C19   101.06  3.000
 EH5  H151  C15  C23   109.03  3.000
 EH5  O5    C15  C23   111.52  3.000
 EH5  C19   C15  C23   115.53  3.000
 EH5  H191  C19  O8    108.04  3.000
 EH5  H191  C19  C33   110.36  3.000
 EH5  O8    C19  C33   111.44  3.000
 EH5  H191  C19  C15   111.58  3.000
 EH5  O8    C19  C15   101.28  3.000
 EH5  C33   C19  C15   113.71  3.000
 EH5  H332  C33  H331  106.41  3.000
 EH5  H332  C33  C27   108.19  3.000
 EH5  H331  C33  C27   110.41  3.000
 EH5  H332  C33  C19   109.99  3.000
 EH5  H331  C33  C19   108.98  3.000
 EH5  C27   C33  C19   112.67  3.000
 EH5  H271  C27  C33   108.61  3.000
 EH5  H271  C27  C11   108.28  3.000
 EH5  C33   C27  C11   108.74  3.000
 EH5  H271  C27  C4    108.29  3.000
 EH5  C33   C27  C4    110.09  3.000
 EH5  C11   C27  C4    112.75  3.000
 EH5  C8    O5   C15   107.24  3.000
 EH5  H82   C8   H81   108.92  3.000
 EH5  H82   C8   O8    108.19  3.000
 EH5  H81   C8   O8    111.78  3.000
 EH5  H82   C8   O5    111.82  3.000
 EH5  H81   C8   O5    108.39  3.000
 EH5  O8    C8   O5    107.77  3.000
 EH5  C8    O8   C19   107.08  3.000
 EH5  O10   C12  C28   119.84  3.000
 EH5  O10   C12  C24   119.99  3.000
 EH5  C28   C12  C24   120.16  3.000
 EH5  O9    C24  C16   124.57  3.000
 EH5  O9    C24  C12   115.56  3.000
 EH5  C16   C24  C12   119.87  3.000
 EH5  H161  C16  C20   119.11  3.000
 EH5  H161  C16  C24   121.37  3.000
 EH5  C20   C16  C24   119.50  3.000
 EH5  C34   C20  C16   121.18  3.000
 EH5  C34   C20  C5    121.45  3.000
 EH5  C16   C20  C5    117.35  3.000
 EH5  H341  C34  C28   120.23  3.000
 EH5  H341  C34  C20   120.35  3.000
 EH5  C28   C34  C20   119.38  3.000
 EH5  O6    C28  C34   124.59  3.000
 EH5  O6    C28  C12   115.53  3.000
 EH5  C34   C28  C12   119.88  3.000
 EH5  C37   O9   C24   118.41  3.000
 EH5  C31   O6   C28   118.54  3.000
 EH5  H313  C31  H312  108.75  3.000
 EH5  H313  C31  H311  108.97  3.000
 EH5  H312  C31  H311  108.77  3.000
 EH5  H313  C31  O6    111.93  3.000
 EH5  H312  C31  O6    106.38  3.000
 EH5  H311  C31  O6    111.92  3.000
 EH5  H373  C37  H372  108.93  3.000
 EH5  H373  C37  H371  108.82  3.000
 EH5  H372  C37  H371  108.76  3.000
 EH5  H373  C37  O9    111.89  3.000
 EH5  H372  C37  O9    111.91  3.000
 EH5  H371  C37  O9    106.41  3.000
 EH5  H362  C36  H361  107.79  3.000
 EH5  H362  C36  C21   110.69  3.000
 EH5  H361  C36  C21   110.55  3.000
 EH5  H362  C36  O10   110.25  3.000
 EH5  H361  C36  O10   110.04  3.000
 EH5  C21   C36  O10   107.54  3.000
 EH5  H131  C13  C29   120.09  3.000
 EH5  H131  C13  C25   120.06  3.000
 EH5  C29   C13  C25   119.85  3.000
 EH5  H251  C25  C17   119.93  3.000
 EH5  H251  C25  C13   120.08  3.000
 EH5  C17   C25  C13   119.99  3.000
 EH5  H171  C17  C21   119.55  3.000
 EH5  H171  C17  C25   119.91  3.000
 EH5  C21   C17  C25   120.54  3.000
 EH5  C35   C21  C17   119.09  3.000
 EH5  C35   C21  C36   120.80  3.000
 EH5  C17   C21  C36   120.08  3.000
 EH5  H351  C35  C29   119.74  3.000
 EH5  H351  C35  C21   119.70  3.000
 EH5  C29   C35  C21   120.56  3.000
 EH5  H291  C29  C35   119.91  3.000
 EH5  H291  C29  C13   120.12  3.000
 EH5  C35   C29  C13   119.97  3.000
 EH5  C36   O10  C12   114.24  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
 EH5  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 EH5  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 EH5  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 EH5  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 EH5  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 EH5  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 EH5  CONST_07  C18   C14  C22  C10     0.00   0.0  0
 EH5  CONST_08  C18   C32  C26  C10     0.00   0.0  0
 EH5  CONST_09  C32   C26  C10  C22     0.00   0.0  0
 EH5  CONST_10  C32   C18  C14  C22     0.00   0.0  0
 EH5  CONST_11  C26   C10  C22  C14     0.00   0.0  0
 EH5  CONST_12  C26   C32  C18  C14     0.00   0.0  0
 EH5  CONST_13  C20   C16  C24  C12     0.00   0.0  0
 EH5  CONST_14  C20   C34  C28  C12     0.00   0.0  0
 EH5  CONST_15  C34   C28  C12  C24     0.00   0.0  0
 EH5  CONST_16  C34   C20  C16  C24     0.00   0.0  0
 EH5  CONST_17  C28   C12  C24  C16     0.00   0.0  0
 EH5  CONST_18  C28   C34  C20  C16     0.00   0.0  0
 EH5  CONST_19  C21   C17  C25  C13     0.00   0.0  0
 EH5  CONST_20  C21   C35  C29  C13     0.00   0.0  0
 EH5  CONST_21  C35   C29  C13  C25     0.00   0.0  0
 EH5  CONST_22  C35   C21  C17  C25     0.00   0.0  0
 EH5  CONST_23  C29   C13  C25  C17     0.00   0.0  0
 EH5  CONST_24  C29   C35  C21  C17     0.00   0.0  0
 EH5  CONST_25  C9    N3   C30  C14     0.00   0.0  0
 EH5  CONST_26  CE1   CD1  CG   CB    180.00   0.0  0
 EH5  CONST_27  CE2   CD2  CG   CB    180.00   0.0  0
 EH5  CONST_28  C24   C16  C20  C5    180.00   0.0  0
 EH5  CONST_29  C28   C34  C20  C5    180.00   0.0  0
 EH5  CONST_30  O6    C28  C12  C24   180.00   0.0  0
 EH5  CONST_31  O10   C12  C24  C16   180.00   0.0  0
 EH5  CONST_32  O9    C24  C16  C20   180.00   0.0  0
 EH5  CONST_33  O6    C28  C34  C20   180.00   0.0  0
 EH5  CONST_34  O10   C12  C28  C34   180.00   0.0  0
 EH5  CONST_35  O9    C24  C12  C28   180.00   0.0  0
 EH5  CONST_36  C25   C17  C21  C36   180.00   0.0  0
 EH5  CONST_37  C29   C35  C21  C36   180.00   0.0  0
 EH5  CONST_38  C14   C30  N3   C7    180.00   0.0  0
 EH5  CONST_39  O4    C30  N3   C9    180.00   0.0  0
 EH5  CONST_40  HE11  CE1  CD1  CG    180.00   0.0  0
 EH5  CONST_41  HE21  CE2  CD2  CG    180.00   0.0  0
 EH5  CONST_42  HD21  CD2  CG   CD1   180.00   0.0  0
 EH5  CONST_43  HZ1   CZ   CE1  CD1   180.00   0.0  0
 EH5  CONST_44  HD11  CD1  CG   CD2   180.00   0.0  0
 EH5  CONST_45  H321  C32  C26  C10   180.00   0.0  0
 EH5  CONST_46  H261  C26  C10  C22   180.00   0.0  0
 EH5  CONST_47  H101  C10  C22  C14   180.00   0.0  0
 EH5  CONST_48  H221  C22  C14  C18   180.00   0.0  0
 EH5  CONST_49  H161  C16  C24  C12   180.00   0.0  0
 EH5  CONST_50  H341  C34  C28  C12   180.00   0.0  0
 EH5  CONST_51  H171  C17  C25  C13   180.00   0.0  0
 EH5  CONST_52  H351  C35  C29  C13   180.00   0.0  0
 EH5  CONST_53  H291  C29  C13  C25   180.00   0.0  0
 EH5  CONST_54  H131  C13  C25  C17   180.00   0.0  0
 EH5  CONST_55  H251  C25  C17  C21   180.00   0.0  0
 EH5  CONST_56  O4    C30  N3   C7      0.00   0.0  0
 EH5  CONST_57  C20   C5   N2   CA    180.00   0.0  0
 EH5  CONST_58  HN21  N2   C5   C20     0.00   0.0  0
 EH5  CONST_59  O3    C5   N2   CA      0.00   0.0  0
 EH5  CONST_60  C6    C2   N1   CB1   180.00   0.0  0
 EH5  CONST_61  O2    C2   N1   CB1     0.00   0.0  0
 EH5  CONST_62  C6    C2   N1   C3      0.00   0.0  0
 EH5  CONST_63  O2    C2   N1   C3    180.00   0.0  0
 EH5  Var_01    C27   C11  C23  C15    52.88  30.0  1
 EH5  Var_02    O8    C8   O5   C15    13.61  30.0  1
 EH5  Var_03    O5    C8   O8   C19    12.85  30.0  1
 EH5  Var_04    CD1   CG   CB   CA     99.52  30.0  2
 EH5  Var_05    C16   C20  C5   N2    148.46  30.0  2
 EH5  Var_06    C30   N3   C7   C6     86.12  30.0  3
 EH5  Var_07    C21   C36  O10  C12  -175.86  30.0  3
 EH5  Var_08    C17   C21  C36  O10    78.98  30.0  2
 EH5  Var_09    C27   C4   C3   N1    179.28  30.0  3
 EH5  Var_10    N3    C7   C6   C2    178.05  30.0  3
 EH5  Var_11    H371  C37  O9   C24   179.95  30.0  3
 EH5  Var_12    H311  C31  O6   C28    61.67  30.0  3
 EH5  Var_13    C3    N1   CB1  C1     99.72  30.0  3
 EH5  Var_14    C4    C3   N1   CB1    88.43  30.0  3
 EH5  Var_15    C7    C6   C2   N1    169.45  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
 EH5  chir_01  CA   CB   N2   C1   positiv
 EH5  chir_02  C1   O1   CA   CB1  positiv
 EH5  chir_03  C15  C23  C19  O5   negativ
 EH5  chir_04  C19  O8   C15  C33  negativ
 EH5  chir_05  C27  C4   C11  C33  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
 EH5  plan-1  CB    0.020
 EH5  plan-1  CG    0.020
 EH5  plan-1  CD1   0.020
 EH5  plan-1  CD2   0.020
 EH5  plan-1  CE1   0.020
 EH5  plan-1  CE2   0.020
 EH5  plan-1  CZ    0.020
 EH5  plan-1  HD11  0.020
 EH5  plan-1  HD21  0.020
 EH5  plan-1  HE11  0.020
 EH5  plan-1  HE21  0.020
 EH5  plan-1  HZ1   0.020
 EH5  plan-2  C5    0.020
 EH5  plan-2  C12   0.020
 EH5  plan-2  C24   0.020
 EH5  plan-2  C16   0.020
 EH5  plan-2  C20   0.020
 EH5  plan-2  C34   0.020
 EH5  plan-2  C28   0.020
 EH5  plan-2  O9    0.020
 EH5  plan-2  O6    0.020
 EH5  plan-2  H161  0.020
 EH5  plan-2  H341  0.020
 EH5  plan-2  O10   0.020
 EH5  plan-3  C36   0.020
 EH5  plan-3  C13   0.020
 EH5  plan-3  C25   0.020
 EH5  plan-3  C17   0.020
 EH5  plan-3  C21   0.020
 EH5  plan-3  C35   0.020
 EH5  plan-3  C29   0.020
 EH5  plan-3  H251  0.020
 EH5  plan-3  H171  0.020
 EH5  plan-3  H351  0.020
 EH5  plan-3  H291  0.020
 EH5  plan-3  H131  0.020
 EH5  plan-4  C7    0.020
 EH5  plan-4  C10   0.020
 EH5  plan-4  C22   0.020
 EH5  plan-4  C14   0.020
 EH5  plan-4  C18   0.020
 EH5  plan-4  C32   0.020
 EH5  plan-4  C26   0.020
 EH5  plan-4  C30   0.020
 EH5  plan-4  N3    0.020
 EH5  plan-4  C9    0.020
 EH5  plan-4  O7    0.020
 EH5  plan-4  H101  0.020
 EH5  plan-4  H221  0.020
 EH5  plan-4  H321  0.020
 EH5  plan-4  H261  0.020
 EH5  plan-4  O4    0.020
 EH5  plan-5  CB1   0.020
 EH5  plan-5  N1    0.020
 EH5  plan-5  C3    0.020
 EH5  plan-5  C2    0.020
 EH5  plan-5  C6    0.020
 EH5  plan-5  O2    0.020
 EH5  plan-6  CA    0.020
 EH5  plan-6  N2    0.020
 EH5  plan-6  C5    0.020
 EH5  plan-6  O3    0.020
 EH5  plan-6  C20   0.020
 EH5  plan-6  HN21  0.020

