# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 01:38:44 2020
#   Inital geometry file: a 263 line input string
#   Ligand name: (2R,6S,7R)-6-amino-2-({3-amino-N-[(2S)-3-{[(3S)-3-amino-3-(4-hydroxyphenyl)propanoyl]amino}-2-hydroxypropanoyl]-L-alanyl}amino)-9-({2-[(3-{[(5E)-5-amino-5-iminopentyl]amino}propyl)amino]-2-oxoethyl}amino)-7-hydroxy-9-oxononanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H](NC(=O)[C@@H](O)CNC(=O)C[C@H](N)c1ccc(O)cc1)C(=O)N[C@H](CCC[C@H](N)[C@H](O)CC(=O)NCC(=O)NCCCNCCCCC(N)=N)C(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
 EDE  EDE  '(2R,6S,7R)-6-amino-2-({3-amino-N-[(2S)-3-{[(3S)-3-amino-3-(4-hydroxyphenyl)propanoyl]amino}-2-hydroxypropanoyl]-L-alanyl}amino)-9-({2-[(3-{[(5E)-5-amino-5-iminopentyl]amino}propyl)amino]-2-oxoethyl}amino)-7-hydroxy-9-oxononanoic acid'  ligand  113  55  .  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_EDE
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
 EDE  N1    N  NH1    0  -0.624   0.1758  -0.4631   -9.3758
 EDE  C2    C  CH2    0  -0.313  -0.8719  -0.7526   -8.4321
 EDE  C3    C  CH1    0  -0.081  -0.6327  -2.0713   -7.6808
 EDE  C4    C  C      0   0.514  -1.7991  -2.2970   -6.7213
 EDE  N5    N  NH1    0  -0.616  -1.7238  -1.6261   -5.5694
 EDE  C6    C  CH1    0  -0.229  -2.7366  -1.6555   -4.5474
 EDE  C7    C  C      0   0.550  -2.8474  -0.2691   -3.9177
 EDE  N8    N  NH1    0  -0.615  -4.0660   0.0406   -3.4772
 EDE  C9    C  CH1    0  -0.224  -4.4159   1.2301   -2.7307
 EDE  C10   C  CH2    0  -0.405  -4.4549   0.9478   -1.2224
 EDE  C11   C  CH2    0  -0.428  -3.1490   0.4171   -0.6472
 EDE  C12   C  CH2    0  -0.407  -3.2682   0.0588    0.8283
 EDE  C13   C  CH1    0  -0.128  -1.9754  -0.5118    1.4265
 EDE  C14   C  CH1    0   0.060  -2.1812  -0.9139    2.8950
 EDE  C15   C  CH2    0  -0.595  -0.8977  -1.4222    3.5435
 EDE  C16   C  C      0   0.569  -1.1630  -1.9920    4.9173
 EDE  N17   N  NH1    0  -0.646  -0.3162  -1.6103    5.8835
 EDE  C18   C  CH2    0  -0.377  -0.4174  -2.1066    7.2270
 EDE  C19   C  C      0   0.518   0.7637  -1.6269    8.0541
 EDE  N20   N  NH1    0  -0.630   0.9090  -2.2725    9.2163
 EDE  C21   C  CH2    0  -0.283   1.8694  -1.9055   10.2346
 EDE  C22   C  CH2    0  -0.452   1.3168  -0.8990   11.2360
 EDE  C23   C  CH2    0  -0.254   2.2966  -0.6340   12.3690
 EDE  N24   N  NH1    0  -0.601   1.7296   0.2709   13.3485
 EDE  C25   C  CH2    0  -0.249   2.5992   0.5080   14.4850
 EDE  C26   C  CH2    0  -0.442   1.9261   1.3954   15.5201
 EDE  C27   C  CH2    0  -0.411   2.7969   1.6230   16.7495
 EDE  C28   C  CH2    0  -0.513   2.0938   2.4833   17.7853
 EDE  C29   C  C      0   0.395   2.8640   2.7121   19.0613
 EDE  C30   C  C      0   0.543   1.3252   0.1417   -9.0342
 EDE  C31   C  CH2    0  -0.575   2.3269   0.3219  -10.1525
 EDE  C32   C  CH1    0  -0.162   2.7758   1.7901  -10.2762
 EDE  N33   N  NH2    0  -0.792   1.6799   2.7091  -10.5306
 EDE  C34   C  CR6    0   0.124   3.8543   1.8950  -11.3330
 EDE  C35   C  CR16   0  -0.286   5.1294   1.3976  -11.0768
 EDE  C36   C  CR16   0  -0.371   6.1345   1.4443  -12.0302
 EDE  C37   C  CR6    0   0.335   5.8786   1.9960  -13.2832
 EDE  C38   C  CR16   0  -0.322   4.6112   2.5004  -13.5554
 EDE  C39   C  CR16   0  -0.312   3.6187   2.4494  -12.5866
 EDE  O40   O  OH1    0  -0.636   6.8145   2.0673  -14.2539
 EDE  O41   O  O      0  -0.503   1.5523   0.5362   -7.8970
 EDE  O42   O  OH1    0  -0.659  -0.5043  -3.1509   -8.5579
 EDE  O43   O  O      0  -0.496  -2.7417  -2.9978   -7.0631
 EDE  O44   O  O      0  -0.501  -1.8532   0.4360   -3.7908
 EDE  C45   C  CH2    0  -0.257  -2.4093  -2.6644   -3.4357
 EDE  N46   N  NH2    0  -0.783  -2.2239  -3.9943   -3.9746
 EDE  C47   C  C      0   0.425  -5.7967   1.7578   -3.1878
 EDE  O48   O  O      0  -0.606  -6.0893   2.9007   -2.7940
 EDE  O49   O  OC    -1  -0.599  -6.5029   0.9895   -3.8689
 EDE  N50   N  NH2    0  -0.793  -1.4431  -1.6648    0.7106
 EDE  O51   O  OH1    0  -0.665  -2.7489   0.1249    3.6639
 EDE  O52   O  O      0  -0.511  -2.0780  -2.7794    5.1288
 EDE  O53   O  O      0  -0.493   1.4950  -0.7232    7.6740
 EDE  N54   N  N      0  -0.671   3.9392   2.0634   19.2925
 EDE  N55   N  NH2    0  -0.817   2.3181   3.6660   19.8732
 EDE  H1    H  HNH1   0   0.404   0.0692  -0.8045  -10.3161
 EDE  H21   H  HCH2   0   0.268  -1.8134  -0.8101   -8.9818
 EDE  H22   H  HCH2   0   0.253  -0.9611   0.0728   -7.7244
 EDE  H3    H  HCH1   0   0.261   0.3017  -1.9896   -7.1172
 EDE  H5    H  HNH1   0   0.398  -0.8868  -1.1026   -5.3586
 EDE  H6    H  HCH1   0   0.275  -3.6839  -1.9382   -5.0116
 EDE  H8    H  HNH1   0   0.387  -4.8445  -0.5461   -3.7398
 EDE  H9    H  HCH1   0   0.240  -3.6588   1.9922   -2.9290
 EDE  H101  H  HCH2   0   0.225  -4.7380   1.8704   -0.7109
 EDE  H102  H  HCH2   0   0.211  -5.2533   0.2232   -1.0250
 EDE  H111  H  HCH2   0   0.202  -2.8510  -0.4718   -1.2072
 EDE  H112  H  HCH2   0   0.215  -2.3538   1.1557   -0.7927
 EDE  H121  H  HCH2   0   0.219  -3.5758   0.9432    1.3915
 EDE  H122  H  HCH2   0   0.204  -4.0678  -0.6824    0.9545
 EDE  H13   H  HCH1   0   0.219  -1.2023   0.2675    1.3878
 EDE  H14   H  HCH1   0   0.223  -2.9183  -1.7242    2.9155
 EDE  H151  H  HCH2   0   0.279  -0.4767  -2.2172    2.9250
 EDE  H152  H  HCH2   0   0.246  -0.1495  -0.6240    3.5766
 EDE  H17   H  HNH1   0   0.399   0.4045  -0.9308    5.6939
 EDE  H181  H  HCH2   0   0.279  -1.3353  -1.7559    7.7125
 EDE  H182  H  HCH2   0   0.271  -0.4590  -3.1984    7.2374
 EDE  H20   H  HNH1   0   0.406   0.2357  -2.9838    9.4536
 EDE  H211  H  HCH2   0   0.248   2.1644  -2.8203   10.7514
 EDE  H212  H  HCH2   0   0.245   2.7638  -1.5144    9.7495
 EDE  H221  H  HCH2   0   0.228   1.0803   0.0360   10.7186
 EDE  H222  H  HCH2   0   0.226   0.3806  -1.2778   11.6553
 EDE  H231  H  HCH2   0   0.215   2.5238  -1.5797   12.8727
 EDE  H232  H  HCH2   0   0.189   3.2531  -0.2729   11.9556
 EDE  H24   H  HNH1   0   0.336   1.5306   1.1576   12.8985
 EDE  H251  H  HCH2   0   0.212   2.8328  -0.4597   14.9414
 EDE  H252  H  HCH2   0   0.185   3.5675   0.9498   14.1973
 EDE  H261  H  HCH2   0   0.214   1.6713   2.3593   15.0650
 EDE  H262  H  HCH2   0   0.215   0.9788   0.9337   15.8158
 EDE  H271  H  HCH2   0   0.218   3.0652   0.6607   17.1918
 EDE  H272  H  HCH2   0   0.217   3.7379   2.0962   16.4566
 EDE  H281  H  HCH2   0   0.248   1.8387   3.4557   17.3515
 EDE  H282  H  HCH2   0   0.253   1.1342   2.0258   18.0525
 EDE  H311  H  HCH2   0   0.273   3.1865  -0.3164   -9.9303
 EDE  H312  H  HCH2   0   0.257   1.9247  -0.0133  -11.1125
 EDE  H32   H  HCH1   0   0.252   3.2172   2.0835   -9.3198
 EDE  H331  H  HNH2   0   0.344   1.0658   2.3424  -11.2482
 EDE  H332  H  HNH2   0   0.358   1.1121   2.8013   -9.6982
 EDE  H35   H  HCR6   0   0.250   5.3564   0.9683  -10.1070
 EDE  H36   H  HCR6   0   0.268   7.1184   1.0548  -11.7937
 EDE  H38   H  HCR6   0   0.258   4.4024   2.9373  -14.5245
 EDE  H39   H  HCR6   0   0.245   2.6468   2.8616  -12.8242
 EDE  H40   H  HOH1   0   0.472   7.6457   1.6902  -13.9448
 EDE  H42   H  HOH1   0   0.443  -1.3950  -3.4701   -8.7541
 EDE  H451  H  HCH2   0   0.209  -3.2018  -2.5907   -2.6778
 EDE  H452  H  HCH2   0   0.225  -1.4792  -2.3546   -2.9513
 EDE  H461  H  HNH2   0   0.354  -1.9607  -4.6214   -3.2251
 EDE  H462  H  HNH2   0   0.343  -3.1023  -4.3428   -4.3372
 EDE  H501  H  HNH2   0   0.338  -2.1727  -2.3586    0.5844
 EDE  H502  H  HNH2   0   0.351  -1.1466  -1.3931   -0.2176
 EDE  H51   H  HOH1   0   0.442  -2.1387   0.8706    3.6660
 EDE  H54   H  H      0   0.311   4.3286   2.3158   20.1982
 EDE  H551  H  HNH2   0   0.383   2.6079   3.6943   20.8377
 EDE  H552  H  HNH2   0   0.389   1.3559   3.9237   19.7278

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
 EDE  N1   C2    single    1.439  0.020  1.439
 EDE  N1   C30   single    1.343  0.020  1.343
 EDE  N1   H1    single    0.860  0.020  1.020
 EDE  C2   C3    single    1.536  0.020  1.536
 EDE  C2   H21   single    0.970  0.020  1.090
 EDE  C2   H22   single    0.970  0.020  1.090
 EDE  C3   C4    single    1.527  0.020  1.527
 EDE  C3   O42   single    1.397  0.020  1.397
 EDE  C3   H3    single    0.970  0.020  1.090
 EDE  C4   N5    single    1.335  0.020  1.335
 EDE  C4   O43   double    1.223  0.020  1.223
 EDE  N5   C6    single    1.439  0.020  1.439
 EDE  N5   H5    single    0.860  0.020  1.020
 EDE  C6   C7    single    1.527  0.020  1.527
 EDE  C6   C45   single    1.536  0.020  1.536
 EDE  C6   H6    single    0.970  0.020  1.090
 EDE  C7   N8    single    1.332  0.020  1.332
 EDE  C7   O44   double    1.225  0.020  1.225
 EDE  N8   C9    single    1.447  0.020  1.447
 EDE  N8   H8    single    0.860  0.020  1.020
 EDE  C9   C10   single    1.535  0.020  1.535
 EDE  C9   C47   single    1.547  0.020  1.547
 EDE  C9   H9    single    0.970  0.020  1.090
 EDE  C10  C11   single    1.522  0.020  1.522
 EDE  C10  H101  single    0.970  0.020  1.090
 EDE  C10  H102  single    0.970  0.020  1.090
 EDE  C11  C12   single    1.523  0.020  1.523
 EDE  C11  H111  single    0.970  0.020  1.090
 EDE  C11  H112  single    0.970  0.020  1.090
 EDE  C12  C13   single    1.535  0.020  1.535
 EDE  C12  H121  single    0.970  0.020  1.090
 EDE  C12  H122  single    0.970  0.020  1.090
 EDE  C13  C14   single    1.536  0.020  1.536
 EDE  C13  N50   single    1.458  0.020  1.458
 EDE  C13  H13   single    0.970  0.020  1.090
 EDE  C14  C15   single    1.525  0.020  1.525
 EDE  C14  O51   single    1.412  0.020  1.412
 EDE  C14  H14   single    0.970  0.020  1.090
 EDE  C15  C16   single    1.511  0.020  1.511
 EDE  C15  H151  single    0.970  0.020  1.090
 EDE  C15  H152  single    0.970  0.020  1.090
 EDE  C16  N17   single    1.340  0.020  1.340
 EDE  C16  O52   double    1.226  0.020  1.226
 EDE  N17  C18   single    1.436  0.020  1.436
 EDE  N17  H17   single    0.860  0.020  1.020
 EDE  C18  C19   single    1.520  0.020  1.520
 EDE  C18  H181  single    0.970  0.020  1.090
 EDE  C18  H182  single    0.970  0.020  1.090
 EDE  C19  N20   single    1.337  0.020  1.337
 EDE  C19  O53   double    1.223  0.020  1.223
 EDE  N20  C21   single    1.447  0.020  1.447
 EDE  N20  H20   single    0.860  0.020  1.020
 EDE  C21  C22   single    1.524  0.020  1.524
 EDE  C21  H211  single    0.970  0.020  1.090
 EDE  C21  H212  single    0.970  0.020  1.090
 EDE  C22  C23   single    1.521  0.020  1.521
 EDE  C22  H221  single    0.970  0.020  1.090
 EDE  C22  H222  single    0.970  0.020  1.090
 EDE  C23  N24   single    1.449  0.020  1.449
 EDE  C23  H231  single    0.970  0.020  1.090
 EDE  C23  H232  single    0.970  0.020  1.090
 EDE  N24  C25   single    1.451  0.020  1.451
 EDE  N24  H24   single    0.890  0.020  1.040
 EDE  C25  C26   single    1.521  0.020  1.521
 EDE  C25  H251  single    0.970  0.020  1.090
 EDE  C25  H252  single    0.970  0.020  1.090
 EDE  C26  C27   single    1.524  0.020  1.524
 EDE  C26  H261  single    0.970  0.020  1.090
 EDE  C26  H262  single    0.970  0.020  1.090
 EDE  C27  C28   single    1.519  0.020  1.519
 EDE  C27  H271  single    0.970  0.020  1.090
 EDE  C27  H272  single    0.970  0.020  1.090
 EDE  C28  C29   single    1.508  0.020  1.508
 EDE  C28  H281  single    0.970  0.020  1.090
 EDE  C28  H282  single    0.970  0.020  1.090
 EDE  C29  N54   double    1.277  0.020  1.277
 EDE  C29  N55   single    1.367  0.020  1.367
 EDE  C30  C31   single    1.512  0.020  1.512
 EDE  C30  O41   double    1.225  0.020  1.225
 EDE  C31  C32   single    1.540  0.020  1.540
 EDE  C31  H311  single    0.970  0.020  1.090
 EDE  C31  H312  single    0.970  0.020  1.090
 EDE  C32  N33   single    1.453  0.020  1.453
 EDE  C32  C34   single    1.514  0.020  1.514
 EDE  C32  H32   single    0.970  0.020  1.090
 EDE  N33  H331  single    0.890  0.020  1.040
 EDE  N33  H332  single    0.890  0.020  1.040
 EDE  C34  C35   aromatic  1.392  0.020  1.392
 EDE  C34  C39   aromatic  1.391  0.020  1.391
 EDE  C35  C36   aromatic  1.386  0.020  1.386
 EDE  C35  H35   single    0.930  0.020  1.080
 EDE  C36  C37   aromatic  1.393  0.020  1.393
 EDE  C36  H36   single    0.930  0.020  1.080
 EDE  C37  C38   aromatic  1.391  0.020  1.391
 EDE  C37  O40   single    1.350  0.020  1.350
 EDE  C38  C39   aromatic  1.388  0.020  1.388
 EDE  C38  H38   single    0.930  0.020  1.080
 EDE  C39  H39   single    0.930  0.020  1.080
 EDE  O40  H40   single    0.850  0.020  0.980
 EDE  O42  H42   single    0.850  0.020  0.980
 EDE  C45  N46   single    1.447  0.020  1.447
 EDE  C45  H451  single    0.970  0.020  1.090
 EDE  C45  H452  single    0.970  0.020  1.090
 EDE  N46  H461  single    0.890  0.020  1.040
 EDE  N46  H462  single    0.890  0.020  1.040
 EDE  C47  O48   deloc     1.244  0.020  1.244
 EDE  C47  O49   deloc     1.246  0.020  1.246
 EDE  N50  H501  single    0.890  0.020  1.040
 EDE  N50  H502  single    0.890  0.020  1.040
 EDE  O51  H51   single    0.850  0.020  0.980
 EDE  N54  H54   single    0.890  0.020  1.040
 EDE  N55  H551  single    0.890  0.020  1.040
 EDE  N55  H552  single    0.890  0.020  1.040

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
 EDE  H1    N1   C30   118.77  3.000
 EDE  H1    N1   C2    117.87  3.000
 EDE  C30   N1   C2    123.14  3.000
 EDE  H22   C2   H21   107.22  3.000
 EDE  H22   C2   C3    110.18  3.000
 EDE  H21   C2   C3    109.59  3.000
 EDE  H22   C2   N1    109.43  3.000
 EDE  H21   C2   N1    107.94  3.000
 EDE  C3    C2   N1    112.33  3.000
 EDE  H3    C3   O42   107.61  3.000
 EDE  H3    C3   C4    109.86  3.000
 EDE  O42   C3   C4    110.52  3.000
 EDE  H3    C3   C2    108.70  3.000
 EDE  O42   C3   C2    111.75  3.000
 EDE  C4    C3   C2    108.37  3.000
 EDE  O43   C4   N5    124.91  3.000
 EDE  O43   C4   C3    119.85  3.000
 EDE  N5    C4   C3    115.13  3.000
 EDE  H5    N5   C6    116.47  3.000
 EDE  H5    N5   C4    119.18  3.000
 EDE  C6    N5   C4    124.25  3.000
 EDE  H6    C6   C45   108.80  3.000
 EDE  H6    C6   C7    110.33  3.000
 EDE  C45   C6   C7    108.26  3.000
 EDE  H6    C6   N5    108.29  3.000
 EDE  C45   C6   N5    112.17  3.000
 EDE  C7    C6   N5    109.00  3.000
 EDE  O44   C7   N8    125.03  3.000
 EDE  O44   C7   C6    120.42  3.000
 EDE  N8    C7   C6    114.45  3.000
 EDE  H8    N8   C9    115.18  3.000
 EDE  H8    N8   C7    118.96  3.000
 EDE  C9    N8   C7    125.64  3.000
 EDE  H9    C9   C47   109.08  3.000
 EDE  H9    C9   C10   108.93  3.000
 EDE  C47   C9   C10   109.29  3.000
 EDE  H9    C9   N8    108.20  3.000
 EDE  C47   C9   N8    110.10  3.000
 EDE  C10   C9   N8    111.21  3.000
 EDE  H102  C10  H101  106.57  3.000
 EDE  H102  C10  C11   109.05  3.000
 EDE  H101  C10  C11   109.86  3.000
 EDE  H102  C10  C9    108.49  3.000
 EDE  H101  C10  C9    108.14  3.000
 EDE  C11   C10  C9    114.43  3.000
 EDE  H112  C11  H111  106.43  3.000
 EDE  H112  C11  C12   110.13  3.000
 EDE  H111  C11  C12   109.06  3.000
 EDE  H112  C11  C10   109.73  3.000
 EDE  H111  C11  C10   108.91  3.000
 EDE  C12   C11  C10   112.39  3.000
 EDE  H122  C12  H121  106.39  3.000
 EDE  H122  C12  C13   108.53  3.000
 EDE  H121  C12  C13   109.70  3.000
 EDE  H122  C12  C11   109.10  3.000
 EDE  H121  C12  C11   109.33  3.000
 EDE  C13   C12  C11   113.53  3.000
 EDE  H13   C13  N50   106.67  3.000
 EDE  H13   C13  C14   108.28  3.000
 EDE  N50   C13  C14   108.14  3.000
 EDE  H13   C13  C12   108.38  3.000
 EDE  N50   C13  C12   114.22  3.000
 EDE  C14   C13  C12   110.92  3.000
 EDE  H14   C14  O51   105.28  3.000
 EDE  H14   C14  C15   108.16  3.000
 EDE  O51   C14  C15   110.61  3.000
 EDE  H14   C14  C13   107.56  3.000
 EDE  O51   C14  C13   112.46  3.000
 EDE  C15   C14  C13   112.39  3.000
 EDE  H152  C15  H151  106.53  3.000
 EDE  H152  C15  C16   111.57  3.000
 EDE  H151  C15  C16   107.95  3.000
 EDE  H152  C15  C14   110.18  3.000
 EDE  H151  C15  C14   109.05  3.000
 EDE  C16   C15  C14   111.38  3.000
 EDE  O52   C16  N17   122.03  3.000
 EDE  O52   C16  C15   122.03  3.000
 EDE  N17   C16  C15   115.93  3.000
 EDE  H17   N17  C18   117.34  3.000
 EDE  H17   N17  C16   120.52  3.000
 EDE  C18   N17  C16   122.11  3.000
 EDE  H182  C18  H181  106.48  3.000
 EDE  H182  C18  C19   109.87  3.000
 EDE  H181  C18  C19   107.98  3.000
 EDE  H182  C18  N17   110.92  3.000
 EDE  H181  C18  N17   111.28  3.000
 EDE  C19   C18  N17   110.20  3.000
 EDE  O53   C19  N20   124.18  3.000
 EDE  O53   C19  C18   121.93  3.000
 EDE  N20   C19  C18   113.89  3.000
 EDE  H20   N20  C21   117.17  3.000
 EDE  H20   N20  C19   118.21  3.000
 EDE  C21   N20  C19   124.14  3.000
 EDE  H212  C21  H211  106.84  3.000
 EDE  H212  C21  C22   110.67  3.000
 EDE  H211  C21  C22   109.91  3.000
 EDE  H212  C21  N20   108.81  3.000
 EDE  H211  C21  N20   107.46  3.000
 EDE  C22   C21  N20   112.92  3.000
 EDE  H222  C22  H221  106.98  3.000
 EDE  H222  C22  C23   109.04  3.000
 EDE  H221  C22  C23   110.03  3.000
 EDE  H222  C22  C21   109.49  3.000
 EDE  H221  C22  C21   109.39  3.000
 EDE  C23   C22  C21   111.78  3.000
 EDE  H232  C23  H231  105.97  3.000
 EDE  H232  C23  N24   112.85  3.000
 EDE  H231  C23  N24   108.03  3.000
 EDE  H232  C23  C22   109.66  3.000
 EDE  H231  C23  C22   109.01  3.000
 EDE  N24   C23  C22   111.11  3.000
 EDE  H24   N24  C25   108.81  3.000
 EDE  H24   N24  C23   108.84  3.000
 EDE  C25   N24  C23   113.40  3.000
 EDE  H252  C25  H251  105.99  3.000
 EDE  H252  C25  C26   109.43  3.000
 EDE  H251  C25  C26   109.05  3.000
 EDE  H252  C25  N24   112.81  3.000
 EDE  H251  C25  N24   108.06  3.000
 EDE  C26   C25  N24   111.31  3.000
 EDE  H262  C26  H261  106.38  3.000
 EDE  H262  C26  C27   109.86  3.000
 EDE  H261  C26  C27   109.67  3.000
 EDE  H262  C26  C25   108.72  3.000
 EDE  H261  C26  C25   109.48  3.000
 EDE  C27   C26  C25   112.55  3.000
 EDE  H272  C27  H271  106.17  3.000
 EDE  H272  C27  C28   109.63  3.000
 EDE  H271  C27  C28   109.66  3.000
 EDE  H272  C27  C26   109.90  3.000
 EDE  H271  C27  C26   109.60  3.000
 EDE  C28   C27  C26   111.73  3.000
 EDE  H282  C28  H281  105.27  3.000
 EDE  H282  C28  C29   107.71  3.000
 EDE  H281  C28  C29   108.64  3.000
 EDE  H282  C28  C27   109.57  3.000
 EDE  H281  C28  C27   109.92  3.000
 EDE  C29   C28  C27   115.24  3.000
 EDE  N55   C29  N54   125.69  3.000
 EDE  N55   C29  C28   113.87  3.000
 EDE  N54   C29  C28   120.42  3.000
 EDE  O41   C30  C31   121.69  3.000
 EDE  O41   C30  N1    122.68  3.000
 EDE  C31   C30  N1    115.62  3.000
 EDE  H312  C31  H311  106.77  3.000
 EDE  H312  C31  C32   109.20  3.000
 EDE  H311  C31  C32   110.10  3.000
 EDE  H312  C31  C30   111.66  3.000
 EDE  H311  C31  C30   107.51  3.000
 EDE  C32   C31  C30   111.47  3.000
 EDE  H32   C32  C34   107.73  3.000
 EDE  H32   C32  N33   106.74  3.000
 EDE  C34   C32  N33   111.80  3.000
 EDE  H32   C32  C31   107.65  3.000
 EDE  C34   C32  C31   109.25  3.000
 EDE  N33   C32  C31   113.41  3.000
 EDE  H332  N33  H331  105.99  3.000
 EDE  H332  N33  C32   109.69  3.000
 EDE  H331  N33  C32   110.63  3.000
 EDE  C39   C34  C35   117.61  3.000
 EDE  C39   C34  C32   122.43  3.000
 EDE  C35   C34  C32   119.95  3.000
 EDE  H35   C35  C36   118.47  3.000
 EDE  H35   C35  C34   119.84  3.000
 EDE  C36   C35  C34   121.69  3.000
 EDE  H36   C36  C37   120.35  3.000
 EDE  H36   C36  C35   119.72  3.000
 EDE  C37   C36  C35   119.93  3.000
 EDE  O40   C37  C38   118.15  3.000
 EDE  O40   C37  C36   122.70  3.000
 EDE  C38   C37  C36   119.15  3.000
 EDE  H38   C38  C39   120.10  3.000
 EDE  H38   C38  C37   119.79  3.000
 EDE  C39   C38  C37   120.11  3.000
 EDE  H39   C39  C38   118.36  3.000
 EDE  H39   C39  C34   120.13  3.000
 EDE  C38   C39  C34   121.51  3.000
 EDE  H40   O40  C37   110.28  3.000
 EDE  H42   O42  C3    107.34  3.000
 EDE  H452  C45  H451  106.79  3.000
 EDE  H452  C45  N46   108.44  3.000
 EDE  H451  C45  N46   114.26  3.000
 EDE  H452  C45  C6    108.40  3.000
 EDE  H451  C45  C6    107.54  3.000
 EDE  N46   C45  C6    111.19  3.000
 EDE  H462  N46  H461  106.12  3.000
 EDE  H462  N46  C45   109.80  3.000
 EDE  H461  N46  C45   109.09  3.000
 EDE  O49   C47  O48   127.32  3.000
 EDE  O49   C47  C9    117.19  3.000
 EDE  O48   C47  C9    115.45  3.000
 EDE  H502  N50  H501  106.27  3.000
 EDE  H502  N50  C13   110.20  3.000
 EDE  H501  N50  C13   109.83  3.000
 EDE  H51   O51  C14   108.42  3.000
 EDE  H54   N54  C29   110.94  3.000
 EDE  H552  N55  H551  113.96  3.000
 EDE  H552  N55  C29   118.34  3.000
 EDE  H551  N55  C29   118.26  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
 EDE  CONST_01  C37   C36  C35  C34     0.00   0.0  0
 EDE  CONST_02  C37   C38  C39  C34     0.00   0.0  0
 EDE  CONST_03  C38   C39  C34  C35     0.00   0.0  0
 EDE  CONST_04  C38   C37  C36  C35     0.00   0.0  0
 EDE  CONST_05  C39   C34  C35  C36     0.00   0.0  0
 EDE  CONST_06  C39   C38  C37  C36     0.00   0.0  0
 EDE  CONST_07  C36   C35  C34  C32   180.00   0.0  0
 EDE  CONST_08  C38   C39  C34  C32   180.00   0.0  0
 EDE  CONST_09  O40   C37  C36  C35   180.00   0.0  0
 EDE  CONST_10  O40   C37  C38  C39   180.00   0.0  0
 EDE  CONST_11  H36   C36  C35  C34   180.00   0.0  0
 EDE  CONST_12  H38   C38  C39  C34   180.00   0.0  0
 EDE  CONST_13  H39   C39  C34  C35   180.00   0.0  0
 EDE  CONST_14  H35   C35  C36  C37   180.00   0.0  0
 EDE  CONST_15  C31   C30  N1   C2    180.00   0.0  0
 EDE  CONST_16  O41   C30  N1   C2      0.00   0.0  0
 EDE  CONST_17  C6    N5   C4   C3    180.00   0.0  0
 EDE  CONST_18  O43   C4   N5   C6      0.00   0.0  0
 EDE  CONST_19  C9    N8   C7   C6    180.00   0.0  0
 EDE  CONST_20  O44   C7   N8   C9      0.00   0.0  0
 EDE  CONST_21  C18   N17  C16  C15   180.00   0.0  0
 EDE  CONST_22  O52   C16  N17  C18     0.00   0.0  0
 EDE  CONST_23  C21   N20  C19  C18   180.00   0.0  0
 EDE  CONST_24  O53   C19  N20  C21     0.00   0.0  0
 EDE  CONST_25  H5    N5   C4   C3      0.00   0.0  0
 EDE  CONST_26  H8    N8   C7   C6      0.00   0.0  0
 EDE  CONST_27  H17   N17  C16  C15     0.00   0.0  0
 EDE  CONST_28  H20   N20  C19  C18     0.00   0.0  0
 EDE  CONST_29  H1    N1   C30  C31     0.00   0.0  0
 EDE  CONST_30  H54   N54  C29  C28   180.00   0.0  0
 EDE  Var_01    C32   C31  C30  N1    126.57  30.0  3
 EDE  Var_02    C30   N1   C2   C3    -84.16  30.0  1
 EDE  Var_03    C12   C11  C10  C9   -175.88  30.0  3
 EDE  Var_04    C13   C12  C11  C10   178.57  30.0  3
 EDE  Var_05    N17   C16  C15  C14  -134.20  30.0  3
 EDE  Var_06    C19   C18  N17  C16   173.48  30.0  3
 EDE  Var_07    N20   C19  C18  N17  -165.97  30.0  3
 EDE  Var_08    C22   C21  N20  C19    89.57  30.0  3
 EDE  Var_09    C23   C22  C21  N20   174.46  30.0  3
 EDE  Var_10    N24   C23  C22  C21  -177.02  30.0  3
 EDE  Var_11    C25   N24  C23  C22   177.22  30.0  3
 EDE  Var_12    C26   C25  N24  C23  -176.60  30.0  3
 EDE  Var_13    C27   C26  C25  N24   177.99  30.0  3
 EDE  Var_14    C28   C27  C26  C25  -178.62  30.0  3
 EDE  Var_15    C29   C28  C27  C26   177.60  30.0  3
 EDE  Var_16    N54   C29  C28  C27    -9.19  30.0  3
 EDE  Var_17    H461  N46  C45  C6    176.92  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
 EDE  chir_01  C3   C2   C4   O42  negativ
 EDE  chir_02  C6   N5   C7   C45  positiv
 EDE  chir_03  C9   N8   C10  C47  positiv
 EDE  chir_04  C13  N50  C12  C14  negativ
 EDE  chir_05  C14  O51  C13  C15  negativ
 EDE  chir_06  C32  C31  N33  C34  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
 EDE  plan-1  C32   0.020
 EDE  plan-1  C34   0.020
 EDE  plan-1  C35   0.020
 EDE  plan-1  C36   0.020
 EDE  plan-1  C37   0.020
 EDE  plan-1  C38   0.020
 EDE  plan-1  C39   0.020
 EDE  plan-1  O40   0.020
 EDE  plan-1  H35   0.020
 EDE  plan-1  H36   0.020
 EDE  plan-1  H38   0.020
 EDE  plan-1  H39   0.020
 EDE  plan-2  C28   0.020
 EDE  plan-2  C29   0.020
 EDE  plan-2  N54   0.020
 EDE  plan-2  N55   0.020
 EDE  plan-2  H54   0.020
 EDE  plan-2  H551  0.020
 EDE  plan-2  H552  0.020
 EDE  plan-3  C9    0.020
 EDE  plan-3  C47   0.020
 EDE  plan-3  O48   0.020
 EDE  plan-3  O49   0.020
 EDE  plan-4  C3    0.020
 EDE  plan-4  C4    0.020
 EDE  plan-4  N5    0.020
 EDE  plan-4  C6    0.020
 EDE  plan-4  O43   0.020
 EDE  plan-4  H5    0.020
 EDE  plan-5  C6    0.020
 EDE  plan-5  C7    0.020
 EDE  plan-5  N8    0.020
 EDE  plan-5  C9    0.020
 EDE  plan-5  O44   0.020
 EDE  plan-5  H8    0.020
 EDE  plan-6  C15   0.020
 EDE  plan-6  C16   0.020
 EDE  plan-6  N17   0.020
 EDE  plan-6  C18   0.020
 EDE  plan-6  O52   0.020
 EDE  plan-6  H17   0.020
 EDE  plan-7  C18   0.020
 EDE  plan-7  C19   0.020
 EDE  plan-7  N20   0.020
 EDE  plan-7  C21   0.020
 EDE  plan-7  O53   0.020
 EDE  plan-7  H20   0.020
 EDE  plan-8  N1    0.020
 EDE  plan-8  C2    0.020
 EDE  plan-8  C30   0.020
 EDE  plan-8  C31   0.020
 EDE  plan-8  O41   0.020
 EDE  plan-8  H1    0.020

