# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 02:25:58 2022
#   Inital geometry file: a 200 line input string
#   Ligand name: N~2~-[(3,4-dichlorophenyl)acetyl]-L-lysyl-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)NC[C@H]2CC[C@@H](CC2)NC(N)=N
#
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
 EBN  EBN  N~2~-[(3,4-dichlorophenyl)acetyl]-L-lysyl-N-[(trans-4-carbamimidamidocyclohexyl)methyl]-L-lysinamide  ligand  87  41  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_EBN
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
 EBN  CBE   C   C     0   0.566    2.6876  -0.3179   1.7942
 EBN  OBF   O   O     0  -0.482    2.5027   0.8277   1.4136
 EBN  CBG   C   CH2   0  -0.668    3.4575  -0.6221   3.0681
 EBN  CBH   C   CR6   0   0.135    4.8194   0.0095   3.0175
 EBN  CBI   C   CR16  0  -0.294    5.9303  -0.7228   2.6128
 EBN  CBJ   C   CR16  0  -0.201    7.1797  -0.1300   2.5304
 EBN  CBK   C   CR6   0  -0.017    7.3336   1.2099   2.8506
 EBN  CLL   CL  CL    0  -0.099    8.8918   1.9376   2.7496
 EBN  CBM   C   CR6   0   0.020    6.2285   1.9499   3.2563
 EBN  CLN   CL  CL    0  -0.099    6.3928   3.6159   3.6655
 EBN  CBO   C   CR16  0  -0.259    4.9806   1.3526   3.3353
 EBN  NBD   N   NH1   0  -0.633    2.2358  -1.3816   1.1156
 EBN  CAX   C   CH1   0  -0.190    1.4688  -1.2299  -0.0941
 EBN  CAV   C   C     0   0.569    0.1531  -0.5108   0.1866
 EBN  OAW   O   O     0  -0.490   -0.5212  -0.7512   1.1746
 EBN  CAY   C   CH2   0  -0.462    1.1629  -2.5989  -0.7042
 EBN  CAZ   C   CH2   0  -0.426    2.3973  -3.2924  -1.2676
 EBN  CBA   C   CH2   0  -0.427    2.0752  -4.6610  -1.8537
 EBN  CBB   C   CH2   0  -0.272    3.3022  -5.3492  -2.4314
 EBN  NBC   N   NH2   0  -0.801    2.9587  -6.6514  -2.9855
 EBN  N     N   NH1   0  -0.631   -0.2222   0.3534  -0.7669
 EBN  CA    C   CH1   0  -0.196   -1.5378   0.9320  -0.7998
 EBN  C     C   C     0   0.557   -2.5828  -0.1477  -1.0953
 EBN  O     O   O     0  -0.491   -2.3223  -1.1342  -1.7667
 EBN  CB    C   CH2   0  -0.454   -1.6008   2.0286  -1.8646
 EBN  CG    C   CH2   0  -0.422   -0.6947   3.2134  -1.5497
 EBN  CD    C   CH2   0  -0.429   -0.7519   4.2952  -2.6196
 EBN  CE    C   CH2   0  -0.271    0.1373   5.4839  -2.2891
 EBN  NZ    N   NH2   0  -0.801    0.0756   6.4939  -3.3365
 EBN  CAA   C   CH2   0  -0.443   -7.4171   0.3207   1.9443
 EBN  CAB   C   CH1   0  -0.034   -8.6567  -0.4102   1.4390
 EBN  NAC   N   NH1   0  -0.652   -9.8328   0.1505   2.0676
 EBN  CAD   C   C     0   0.554  -11.0278  -0.5117   2.0933
 EBN  NAE   N   NH2   0  -0.842  -12.0817   0.2633   2.5357
 EBN  NAF   N   N     0  -0.720  -11.0922  -1.7630   1.8131
 EBN  CAG   C   CH2   0  -0.432   -8.7196  -0.3613  -0.0880
 EBN  CAH   C   CH2   0  -0.426   -7.4450  -0.9082  -0.7200
 EBN  CAI   C   CH1   0  -0.300   -6.2086  -0.1610  -0.2257
 EBN  CAJ   C   CH2   0  -0.424   -6.1442  -0.2185   1.3010
 EBN  CAK   C   CH2   0  -0.219   -4.9562  -0.7220  -0.8850
 EBN  NAL   N   NH1   0  -0.646   -3.8000   0.1046  -0.6007
 EBN  HBG   H   HCH2  0   0.300    2.8837  -0.2101   3.9014
 EBN  HBGA  H   HCH2  0   0.283    3.5415  -1.6958   3.2387
 EBN  HBI   H   HCR6  0   0.269    5.8270  -1.7705   2.3605
 EBN  HBJ   H   HCR6  0   0.288    8.0388  -0.7085   2.2190
 EBN  HBO   H   HCR6  0   0.281    4.1316   1.9412   3.6569
 EBN  HNBD  H   HNH1  0   0.408    2.3652  -2.3052   1.4959
 EBN  HAX   H   HCH1  0   0.269    2.0516  -0.6494  -0.8176
 EBN  HAY   H   HCH2  0   0.242    0.6800  -3.2292   0.0496
 EBN  HAYA  H   HCH2  0   0.255    0.4289  -2.4584  -1.5022
 EBN  HAZ   H   HCH2  0   0.224    2.8418  -2.6563  -2.0398
 EBN  HAZA  H   HCH2  0   0.221    3.1599  -3.4069  -0.4905
 EBN  HBAA  H   HCH2  0   0.217    1.6334  -5.3000  -1.0830
 EBN  HBAB  H   HCH2  0   0.215    1.3173  -4.5502  -2.6374
 EBN  HBB   H   HCH2  0   0.188    3.7777  -4.6742  -3.1582
 EBN  HBBA  H   HCH2  0   0.213    4.0345  -5.5007  -1.6332
 EBN  HNBC  H   HNH2  0   0.337    2.3898  -6.5197  -3.8129
 EBN  HNBA  H   HNH2  0   0.345    3.7996  -7.1138  -3.3067
 EBN  HN    H   HNH1  0   0.403    0.3676   0.4627  -1.5769
 EBN  HA    H   HCH1  0   0.269   -1.7548   1.3812   0.1746
 EBN  HB    H   HCH2  0   0.240   -1.3425   1.6013  -2.8395
 EBN  HBA   H   HCH2  0   0.252   -2.6336   2.3763  -1.9438
 EBN  HG    H   HCH2  0   0.222   -0.9860   3.6349  -0.5822
 EBN  HGA   H   HCH2  0   0.223    0.3392   2.8746  -1.4348
 EBN  HD    H   HCH2  0   0.216   -0.4497   3.8800  -3.5859
 EBN  HDA   H   HCH2  0   0.214   -1.7856   4.6390  -2.7383
 EBN  HE    H   HCH2  0   0.187   -0.1378   5.8668  -1.2951
 EBN  HEA   H   HCH2  0   0.212    1.1723   5.1402  -2.2061
 EBN  HNZ   H   HNH2  0   0.336   -0.8594   6.8829  -3.3671
 EBN  HNZA  H   HNH2  0   0.345    0.6782   7.2686  -3.0890
 EBN  HAA   H   HCH2  0   0.216   -7.5119   1.3897   1.7179
 EBN  HAAA  H   HCH2  0   0.239   -7.3535   0.2332   3.0315
 EBN  HAB   H   HCH1  0   0.227   -8.5925  -1.4573   1.7482
 EBN  HNAC  H   HNH1  0   0.373   -9.8711   1.1574   2.0908
 EBN  HNAE  H   HNH2  0   0.381  -12.0288   1.2532   2.3504
 EBN  HNAA  H   HNH2  0   0.384  -12.9961  -0.1036   2.3269
 EBN  HNAF  H   H     0   0.312  -12.0408  -2.1012   1.9245
 EBN  HAG   H   HCH2  0   0.236   -9.5871  -0.9256  -0.4359
 EBN  HAGA  H   HCH2  0   0.208   -8.8666   0.6785  -0.4027
 EBN  HAH   H   HCH2  0   0.216   -7.3421  -1.9729  -0.4792
 EBN  HAHA  H   HCH2  0   0.234   -7.5115  -0.8415  -1.8092
 EBN  HAI   H   HCH1  0   0.228   -6.3085   0.8901  -0.5312
 EBN  HAJ   H   HCH2  0   0.234   -5.2861   0.3416   1.6812
 EBN  HAJA  H   HCH2  0   0.217   -5.9906  -1.2594   1.6093
 EBN  HAK   H   HCH2  0   0.229   -4.7797  -1.7436  -0.5344
 EBN  HAKA  H   HCH2  0   0.240   -5.1076  -0.7786  -1.9671
 EBN  HNAL  H   HNH1  0   0.401   -3.9361   0.9357  -0.0470

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
 EBN  NAL  C     single    1.338  0.020  1.338
 EBN  CA   C     single    1.531  0.020  1.531
 EBN  C    O     double    1.221  0.020  1.221
 EBN  CAV  N     single    1.340  0.020  1.340
 EBN  N    CA    single    1.438  0.020  1.438
 EBN  N    HN    single    0.860  0.020  1.020
 EBN  CA   CB    single    1.530  0.020  1.530
 EBN  CA   HA    single    0.970  0.020  1.090
 EBN  CG   CB    single    1.524  0.020  1.524
 EBN  CB   HB    single    0.970  0.020  1.090
 EBN  CB   HBA   single    0.970  0.020  1.090
 EBN  CG   CD    single    1.523  0.020  1.523
 EBN  CE   CD    single    1.521  0.020  1.521
 EBN  CD   HD    single    0.970  0.020  1.090
 EBN  CD   HDA   single    0.970  0.020  1.090
 EBN  CE   NZ    single    1.456  0.020  1.456
 EBN  CE   HE    single    0.970  0.020  1.090
 EBN  CE   HEA   single    0.970  0.020  1.090
 EBN  CG   HG    single    0.970  0.020  1.090
 EBN  CG   HGA   single    0.970  0.020  1.090
 EBN  NZ   HNZ   single    0.890  0.020  1.040
 EBN  NZ   HNZA  single    0.890  0.020  1.040
 EBN  CAB  CAA   single    1.525  0.020  1.525
 EBN  CAA  CAJ   single    1.525  0.020  1.525
 EBN  CAA  HAA   single    0.970  0.020  1.090
 EBN  CAA  HAAA  single    0.970  0.020  1.090
 EBN  NAC  CAB   single    1.447  0.020  1.447
 EBN  CAB  CAG   single    1.529  0.020  1.529
 EBN  CAB  HAB   single    0.970  0.020  1.090
 EBN  CAD  NAC   single    1.367  0.020  1.367
 EBN  NAC  HNAC  single    0.890  0.020  1.040
 EBN  NAF  CAD   double    1.284  0.020  1.284
 EBN  CAD  NAE   single    1.381  0.020  1.381
 EBN  NAE  HNAE  single    0.890  0.020  1.040
 EBN  NAE  HNAA  single    0.890  0.020  1.040
 EBN  NAF  HNAF  single    0.890  0.020  1.040
 EBN  CAG  CAH   single    1.524  0.020  1.524
 EBN  CAG  HAG   single    0.970  0.020  1.090
 EBN  CAG  HAGA  single    0.970  0.020  1.090
 EBN  CAH  CAI   single    1.527  0.020  1.527
 EBN  CAH  HAH   single    0.970  0.020  1.090
 EBN  CAH  HAHA  single    0.970  0.020  1.090
 EBN  CAJ  CAI   single    1.529  0.020  1.529
 EBN  CAI  CAK   single    1.523  0.020  1.523
 EBN  CAI  HAI   single    0.970  0.020  1.090
 EBN  CAJ  HAJ   single    0.970  0.020  1.090
 EBN  CAJ  HAJA  single    0.970  0.020  1.090
 EBN  CAK  NAL   single    1.449  0.020  1.449
 EBN  CAK  HAK   single    0.970  0.020  1.090
 EBN  CAK  HAKA  single    0.970  0.020  1.090
 EBN  NAL  HNAL  single    0.860  0.020  1.020
 EBN  CAX  CAV   single    1.525  0.020  1.525
 EBN  OAW  CAV   double    1.220  0.020  1.220
 EBN  CAY  CAX   single    1.530  0.020  1.530
 EBN  CAX  NBD   single    1.440  0.020  1.440
 EBN  CAX  HAX   single    0.970  0.020  1.090
 EBN  CAY  CAZ   single    1.524  0.020  1.524
 EBN  CAY  HAY   single    0.970  0.020  1.090
 EBN  CAY  HAYA  single    0.970  0.020  1.090
 EBN  CBA  CAZ   single    1.523  0.020  1.523
 EBN  CAZ  HAZ   single    0.970  0.020  1.090
 EBN  CAZ  HAZA  single    0.970  0.020  1.090
 EBN  CBB  CBA   single    1.521  0.020  1.521
 EBN  CBA  HBAA  single    0.970  0.020  1.090
 EBN  CBA  HBAB  single    0.970  0.020  1.090
 EBN  CBB  NBC   single    1.456  0.020  1.456
 EBN  CBB  HBB   single    0.970  0.020  1.090
 EBN  CBB  HBBA  single    0.970  0.020  1.090
 EBN  NBC  HNBC  single    0.890  0.020  1.040
 EBN  NBC  HNBA  single    0.890  0.020  1.040
 EBN  CBE  NBD   single    1.340  0.020  1.340
 EBN  NBD  HNBD  single    0.860  0.020  1.020
 EBN  OBF  CBE   double    1.221  0.020  1.221
 EBN  CBE  CBG   single    1.519  0.020  1.519
 EBN  CBG  CBH   single    1.502  0.020  1.502
 EBN  CBG  HBG   single    0.970  0.020  1.090
 EBN  CBG  HBGA  single    0.970  0.020  1.090
 EBN  CBI  CBH   aromatic  1.391  0.020  1.391
 EBN  CBH  CBO   aromatic  1.390  0.020  1.390
 EBN  CBI  CBJ   aromatic  1.385  0.020  1.385
 EBN  CBI  HBI   single    0.930  0.020  1.080
 EBN  CBJ  CBK   aromatic  1.386  0.020  1.386
 EBN  CBJ  HBJ   single    0.930  0.020  1.080
 EBN  CBK  CLL   single    1.723  0.020  1.723
 EBN  CBK  CBM   aromatic  1.390  0.020  1.390
 EBN  CBO  CBM   aromatic  1.386  0.020  1.386
 EBN  CBM  CLN   single    1.723  0.020  1.723
 EBN  CBO  HBO   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
 EBN  NBD   CBE  CBG   115.88  3.000
 EBN  CBG   CBE  OBF   121.73  3.000
 EBN  NBD   CBE  OBF   122.39  3.000
 EBN  HBGA  CBG  HBG   107.01  3.000
 EBN  HBGA  CBG  CBH   110.45  3.000
 EBN  HBG   CBG  CBH   110.08  3.000
 EBN  HBGA  CBG  CBE   111.55  3.000
 EBN  HBG   CBG  CBE   107.33  3.000
 EBN  CBH   CBG  CBE   110.31  3.000
 EBN  CBO   CBH  CBI   118.87  3.000
 EBN  CBO   CBH  CBG   120.25  3.000
 EBN  CBI   CBH  CBG   120.84  3.000
 EBN  HBI   CBI  CBJ   119.10  3.000
 EBN  HBI   CBI  CBH   120.08  3.000
 EBN  CBJ   CBI  CBH   120.82  3.000
 EBN  HBJ   CBJ  CBK   119.70  3.000
 EBN  HBJ   CBJ  CBI   120.31  3.000
 EBN  CBK   CBJ  CBI   120.00  3.000
 EBN  CBM   CBK  CLL   120.74  3.000
 EBN  CBM   CBK  CBJ   119.58  3.000
 EBN  CLL   CBK  CBJ   119.68  3.000
 EBN  CBO   CBM  CLN   119.27  3.000
 EBN  CLN   CBM  CBK   120.53  3.000
 EBN  CBO   CBM  CBK   120.20  3.000
 EBN  HBO   CBO  CBM   119.28  3.000
 EBN  HBO   CBO  CBH   120.19  3.000
 EBN  CBM   CBO  CBH   120.53  3.000
 EBN  HNBD  NBD  CAX   118.83  3.000
 EBN  HNBD  NBD  CBE   119.55  3.000
 EBN  CAX   NBD  CBE   121.41  3.000
 EBN  HAX   CAX  CAY   108.50  3.000
 EBN  HAX   CAX  CAV   109.31  3.000
 EBN  CAY   CAX  CAV   108.83  3.000
 EBN  HAX   CAX  NBD   109.10  3.000
 EBN  CAY   CAX  NBD   110.31  3.000
 EBN  CAV   CAX  NBD   110.75  3.000
 EBN  N     CAV  OAW   123.25  3.000
 EBN  OAW   CAV  CAX   122.20  3.000
 EBN  N     CAV  CAX   114.49  3.000
 EBN  HAYA  CAY  HAY   106.29  3.000
 EBN  HAYA  CAY  CAZ   109.42  3.000
 EBN  HAY   CAY  CAZ   110.48  3.000
 EBN  HAYA  CAY  CAX   108.08  3.000
 EBN  HAY   CAY  CAX   109.20  3.000
 EBN  CAZ   CAY  CAX   113.13  3.000
 EBN  HAZA  CAZ  HAZ   106.17  3.000
 EBN  HAZA  CAZ  CBA   109.05  3.000
 EBN  HAZ   CAZ  CBA   109.67  3.000
 EBN  HAZA  CAZ  CAY   110.45  3.000
 EBN  HAZ   CAZ  CAY   108.98  3.000
 EBN  CBA   CAZ  CAY   112.33  3.000
 EBN  HBAB  CBA  HBAA  106.47  3.000
 EBN  HBAB  CBA  CBB   109.40  3.000
 EBN  HBAA  CBA  CBB   109.21  3.000
 EBN  HBAB  CBA  CAZ   109.30  3.000
 EBN  HBAA  CBA  CAZ   109.82  3.000
 EBN  CBB   CBA  CAZ   112.47  3.000
 EBN  HBBA  CBB  HBB   106.12  3.000
 EBN  HBBA  CBB  NBC   108.17  3.000
 EBN  HBB   CBB  NBC   113.54  3.000
 EBN  HBBA  CBB  CBA   109.00  3.000
 EBN  HBB   CBB  CBA   108.78  3.000
 EBN  NBC   CBB  CBA   111.03  3.000
 EBN  HNBA  NBC  HNBC  105.48  3.000
 EBN  HNBA  NBC  CBB   109.47  3.000
 EBN  HNBC  NBC  CBB   109.09  3.000
 EBN  HN    N    CA    118.26  3.000
 EBN  HN    N    CAV   118.53  3.000
 EBN  CA    N    CAV   122.14  3.000
 EBN  HA    CA   CB    108.50  3.000
 EBN  HA    CA   C     109.01  3.000
 EBN  CB    CA   C     110.06  3.000
 EBN  HA    CA   N     109.04  3.000
 EBN  CB    CA   N     110.01  3.000
 EBN  C     CA   N     110.19  3.000
 EBN  NAL   C    O     123.34  3.000
 EBN  O     C    CA    122.00  3.000
 EBN  NAL   C    CA    114.62  3.000
 EBN  HBA   CB   HB    106.41  3.000
 EBN  HBA   CB   CG    109.24  3.000
 EBN  HB    CB   CG    110.30  3.000
 EBN  HBA   CB   CA    108.51  3.000
 EBN  HB    CB   CA    109.28  3.000
 EBN  CG    CB   CA    112.88  3.000
 EBN  HGA   CG   HG    106.13  3.000
 EBN  HGA   CG   CD    109.23  3.000
 EBN  HG    CG   CD    109.72  3.000
 EBN  HGA   CG   CB    110.04  3.000
 EBN  HG    CG   CB    108.88  3.000
 EBN  CD    CG   CB    112.63  3.000
 EBN  HDA   CD   HD    106.49  3.000
 EBN  HDA   CD   CE    109.26  3.000
 EBN  HD    CD   CE    109.09  3.000
 EBN  HDA   CD   CG    109.54  3.000
 EBN  HD    CD   CG    109.91  3.000
 EBN  CE    CD   CG    112.38  3.000
 EBN  HEA   CE   HE    106.11  3.000
 EBN  HEA   CE   NZ    108.21  3.000
 EBN  HE    CE   NZ    113.44  3.000
 EBN  HEA   CE   CD    108.91  3.000
 EBN  HE    CE   CD    108.79  3.000
 EBN  NZ    CE   CD    111.16  3.000
 EBN  HNZA  NZ   HNZ   105.24  3.000
 EBN  HNZA  NZ   CE    109.25  3.000
 EBN  HNZ   NZ   CE    109.09  3.000
 EBN  HAAA  CAA  HAA   106.77  3.000
 EBN  HAAA  CAA  CAJ   110.05  3.000
 EBN  HAA   CAA  CAJ   109.25  3.000
 EBN  HAAA  CAA  CAB   109.79  3.000
 EBN  HAA   CAA  CAB   109.18  3.000
 EBN  CAJ   CAA  CAB   111.67  3.000
 EBN  HAB   CAB  CAG   108.38  3.000
 EBN  HAB   CAB  NAC   107.21  3.000
 EBN  CAG   CAB  NAC   112.84  3.000
 EBN  HAB   CAB  CAA   108.51  3.000
 EBN  CAG   CAB  CAA   110.42  3.000
 EBN  NAC   CAB  CAA   109.33  3.000
 EBN  HNAC  NAC  CAD   116.78  3.000
 EBN  HNAC  NAC  CAB   115.35  3.000
 EBN  CAD   NAC  CAB   122.09  3.000
 EBN  NAF   CAD  NAE   125.36  3.000
 EBN  NAE   CAD  NAC   113.67  3.000
 EBN  NAF   CAD  NAC   120.80  3.000
 EBN  HNAA  NAE  HNAE  111.53  3.000
 EBN  HNAA  NAE  CAD   114.97  3.000
 EBN  HNAE  NAE  CAD   116.87  3.000
 EBN  HNAF  NAF  CAD   110.37  3.000
 EBN  HAGA  CAG  HAG   106.98  3.000
 EBN  HAGA  CAG  CAH   109.48  3.000
 EBN  HAG   CAG  CAH   110.30  3.000
 EBN  HAGA  CAG  CAB   108.81  3.000
 EBN  HAG   CAG  CAB   109.54  3.000
 EBN  CAH   CAG  CAB   111.61  3.000
 EBN  HAHA  CAH  HAH   106.48  3.000
 EBN  HAHA  CAH  CAI   109.99  3.000
 EBN  HAH   CAH  CAI   109.16  3.000
 EBN  HAHA  CAH  CAG   109.90  3.000
 EBN  HAH   CAH  CAG   109.62  3.000
 EBN  CAI   CAH  CAG   111.55  3.000
 EBN  HAI   CAI  CAK   107.86  3.000
 EBN  HAI   CAI  CAJ   108.51  3.000
 EBN  CAK   CAI  CAJ   112.57  3.000
 EBN  HAI   CAI  CAH   107.72  3.000
 EBN  CAK   CAI  CAH   110.22  3.000
 EBN  CAJ   CAI  CAH   109.81  3.000
 EBN  HAJA  CAJ  HAJ   106.18  3.000
 EBN  HAJA  CAJ  CAI   108.81  3.000
 EBN  HAJ   CAJ  CAI   111.16  3.000
 EBN  HAJA  CAJ  CAA   109.52  3.000
 EBN  HAJ   CAJ  CAA   109.11  3.000
 EBN  CAI   CAJ  CAA   111.88  3.000
 EBN  HAKA  CAK  HAK   106.91  3.000
 EBN  HAKA  CAK  NAL   109.51  3.000
 EBN  HAK   CAK  NAL   109.93  3.000
 EBN  HAKA  CAK  CAI   109.48  3.000
 EBN  HAK   CAK  CAI   109.75  3.000
 EBN  NAL   CAK  CAI   111.17  3.000
 EBN  HNAL  NAL  CAK   118.05  3.000
 EBN  HNAL  NAL  C     118.78  3.000
 EBN  CAK   NAL  C     123.08  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
 EBN  CONST_01  CBK   CBJ  CBI  CBH     0.00   0.0  0
 EBN  CONST_02  CBK   CBM  CBO  CBH     0.00   0.0  0
 EBN  CONST_03  CBM   CBO  CBH  CBI     0.00   0.0  0
 EBN  CONST_04  CBM   CBK  CBJ  CBI     0.00   0.0  0
 EBN  CONST_05  CBO   CBH  CBI  CBJ     0.00   0.0  0
 EBN  CONST_06  CBO   CBM  CBK  CBJ     0.00   0.0  0
 EBN  CONST_07  CBJ   CBI  CBH  CBG   180.00   0.0  0
 EBN  CONST_08  CBM   CBO  CBH  CBG   180.00   0.0  0
 EBN  CONST_09  CLN   CBM  CBO  CBH   180.00   0.0  0
 EBN  CONST_10  CLL   CBK  CBJ  CBI   180.00   0.0  0
 EBN  CONST_11  CLN   CBM  CBK  CBJ   180.00   0.0  0
 EBN  CONST_12  CBO   CBM  CBK  CLL   180.00   0.0  0
 EBN  CONST_13  HBJ   CBJ  CBI  CBH   180.00   0.0  0
 EBN  CONST_14  HBO   CBO  CBH  CBI   180.00   0.0  0
 EBN  CONST_15  HBI   CBI  CBJ  CBK   180.00   0.0  0
 EBN  CONST_16  NAF   CAD  NAC  CAB     0.00   0.0  0
 EBN  CONST_17  NAE   CAD  NAC  CAB   180.00   0.0  0
 EBN  CONST_18  CAX   NBD  CBE  OBF     0.00   0.0  0
 EBN  CONST_19  CAX   NBD  CBE  CBG   180.00   0.0  0
 EBN  CONST_20  CA    N    CAV  CAX   180.00   0.0  0
 EBN  CONST_21  CA    N    CAV  OAW     0.00   0.0  0
 EBN  CONST_22  CAK   NAL  C    CA    180.00   0.0  0
 EBN  CONST_23  CAK   NAL  C    O       0.00   0.0  0
 EBN  CONST_24  HNBD  NBD  CBE  OBF   180.00   0.0  0
 EBN  CONST_25  HN    N    CAV  CAX     0.00   0.0  0
 EBN  CONST_26  HNAL  NAL  C    CA      0.00   0.0  0
 EBN  CONST_27  HNAF  NAF  CAD  NAC   180.00   0.0  0
 EBN  Var_01    CAI   CAJ  CAA  CAB    55.81  30.0  1
 EBN  Var_02    CAI   CAH  CAG  CAB   -56.58  30.0  1
 EBN  Var_03    CBI   CBH  CBG  CBE   -96.29  30.0  2
 EBN  Var_04    CBH   CBG  CBE  OBF   -55.65  30.0  3
 EBN  Var_05    CAI   CAK  NAL  C    -177.98  30.0  1
 EBN  Var_06    CBA   CAZ  CAY  CAX   179.25  30.0  3
 EBN  Var_07    CBB   CBA  CAZ  CAY   179.34  30.0  1
 EBN  Var_08    NBC   CBB  CBA  CAZ  -179.85  30.0  2
 EBN  Var_09    CD    CG   CB   CA    179.46  30.0  1
 EBN  Var_10    CE    CD   CG   CB    179.10  30.0  3
 EBN  Var_11    NZ    CE   CD   CG    179.28  30.0  1
 EBN  Var_12    HNBC  NBC  CBB  CBA    68.79  30.0  3
 EBN  Var_13    HNZ   NZ   CE   CD     65.60  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
 EBN  chir_01  CAX  CAV  CAY  NBD  positiv
 EBN  chir_02  CA   N    C    CB   positiv
 EBN  chir_03  CAB  CAA  NAC  CAG  negativ
 EBN  chir_04  CAI  CAH  CAJ  CAK  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
 EBN  plan-1  CBG   0.020
 EBN  plan-1  CBH   0.020
 EBN  plan-1  CBI   0.020
 EBN  plan-1  CBJ   0.020
 EBN  plan-1  CBK   0.020
 EBN  plan-1  CLL   0.020
 EBN  plan-1  CBM   0.020
 EBN  plan-1  CLN   0.020
 EBN  plan-1  CBO   0.020
 EBN  plan-1  HBI   0.020
 EBN  plan-1  HBJ   0.020
 EBN  plan-1  HBO   0.020
 EBN  plan-2  CBE   0.020
 EBN  plan-2  OBF   0.020
 EBN  plan-2  CBG   0.020
 EBN  plan-2  NBD   0.020
 EBN  plan-2  CAX   0.020
 EBN  plan-2  HNBD  0.020
 EBN  plan-3  CAX   0.020
 EBN  plan-3  CAV   0.020
 EBN  plan-3  OAW   0.020
 EBN  plan-3  N     0.020
 EBN  plan-3  CA    0.020
 EBN  plan-3  HN    0.020
 EBN  plan-4  CA    0.020
 EBN  plan-4  C     0.020
 EBN  plan-4  O     0.020
 EBN  plan-4  CAK   0.020
 EBN  plan-4  NAL   0.020
 EBN  plan-4  HNAL  0.020
 EBN  plan-5  CAB   0.020
 EBN  plan-5  NAC   0.020
 EBN  plan-5  CAD   0.020
 EBN  plan-5  NAE   0.020
 EBN  plan-5  NAF   0.020
 EBN  plan-5  HNAC  0.020
 EBN  plan-5  HNAE  0.020
 EBN  plan-5  HNAA  0.020
 EBN  plan-5  HNAF  0.020

