# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 00:14:42 2021
#   Inital geometry file: a 155 line input string
#   Ligand name: 5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCN(CCc1c[nH]c2ccccc12)C[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)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
 0Y1  0Y1  5'-{[(3S)-3-amino-3-carboxypropyl][2-(1H-indol-3-yl)ethyl]amino}-5'-deoxyadenosine  ligand  67  37  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0Y1
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
 0Y1  CBC  C  CR56  0   0.030  64.9955   8.2382  65.9107
 0Y1  CBG  C  CR16  0  -0.369  63.9231   8.0232  66.7840
 0Y1  CBH  C  CR16  0  -0.270  63.5030   9.0594  67.5954
 0Y1  CBI  C  CR16  0  -0.284  64.1349  10.3136  67.5525
 0Y1  CBJ  C  CR16  0  -0.306  65.1956  10.5556  66.7006
 0Y1  CBD  C  CR56  0   0.352  65.6171   9.5064  65.8843
 0Y1  NBE  N  NR15  0  -0.693  66.6196   9.4458  64.9636
 0Y1  CBF  C  CR15  0  -0.081  66.6529   8.1936  64.4114
 0Y1  CBB  C  CR5   0   0.002  65.6746   7.4099  64.9578
 0Y1  CBA  C  CH2   0  -0.505  65.3425   5.9886  64.6398
 0Y1  CAZ  C  CH2   0  -0.293  66.3750   5.3089  63.7469
 0Y1  NAR  N  NT    0  -0.417  66.0415   3.9198  63.4943
 0Y1  CAS  C  CH2   0  -0.343  66.3141   3.4032  62.1676
 0Y1  CB   C  CH2   0  -0.464  67.7416   2.9465  61.8473
 0Y1  CA   C  CH1   0  -0.191  68.8127   4.0458  61.8896
 0Y1  C    C  C     0   0.544  70.1590   3.3655  61.7363
 0Y1  O    O  O     0  -0.454  70.7171   2.8098  62.6522
 0Y1  OXT  O  OH1   0  -0.578  70.6457   3.4025  60.5060
 0Y1  N    N  NH2   0  -0.805  68.5817   5.0254  60.8488
 0Y1  CAF  C  CH2   0  -0.320  66.3550   3.0346  64.5912
 0Y1  CAA  C  CH1   0  -0.007  65.3702   1.8718  64.7064
 0Y1  OAE  O  O2    0  -0.495  65.7534   1.0552  65.8226
 0Y1  CAB  C  CH1   0  -0.025  63.9354   2.3058  64.9758
 0Y1  OAH  O  OH1   0  -0.670  63.0705   1.3148  64.4777
 0Y1  CAC  C  CH1   0  -0.029  63.9201   2.3426  66.4996
 0Y1  OAI  O  OH1   0  -0.656  62.6262   2.2855  67.0135
 0Y1  CAD  C  CH1   0   0.196  64.7779   1.1133  66.8250
 0Y1  N9   N  NR5   0  -0.541  65.4197   1.1714  68.1145
 0Y1  C8   C  CR15  0   0.107  66.4117   2.0266  68.5143
 0Y1  N7   N  N     0  -0.449  66.7737   1.8546  69.7504
 0Y1  C5   C  CR56  0  -0.009  65.9784   0.8322  70.2002
 0Y1  C4   C  CR56  0   0.486  65.1312   0.3896  69.1968
 0Y1  N3   N  N     0  -0.456  64.2342  -0.5886  69.2920
 0Y1  C2   C  CR16  0   0.046  64.2281  -1.1297  70.4978
 0Y1  N1   N  N     0  -0.474  64.9739  -0.8095  71.5519
 0Y1  C6   C  CR6   0   0.459  65.8701   0.1774  71.4410
 0Y1  N6   N  NH2   0  -0.816  66.6275   0.4929  72.4930
 0Y1  H1   H  HCR6  0   0.238  63.4270   7.0606  66.8248
 0Y1  H2   H  HCR6  0   0.245  62.6744   8.9091  68.2754
 0Y1  H3   H  HCR6  0   0.248  63.7835  11.1063  68.2004
 0Y1  H4   H  HCR6  0   0.258  65.6798  11.5236  66.6690
 0Y1  H5   H  HNR5  0   0.407  67.2413  10.1979  64.7197
 0Y1  H6   H  HCR5  0   0.275  67.3903   7.9596  63.6593
 0Y1  H7   H  HCH2  0   0.239  64.3662   5.9297  64.1482
 0Y1  H8   H  HCH2  0   0.222  65.2367   5.4295  65.5762
 0Y1  H9   H  HCH2  0   0.212  67.3736   5.4301  64.1925
 0Y1  H10  H  HCH2  0   0.231  66.3966   5.8377  62.7913
 0Y1  H12  H  HCH2  0   0.244  65.9848   4.1542  61.4457
 0Y1  H13  H  HCH2  0   0.253  65.6649   2.5414  61.9868
 0Y1  H14  H  HCH2  0   0.248  67.7295   2.5069  60.8457
 0Y1  H15  H  HCH2  0   0.245  68.0297   2.1456  62.5316
 0Y1  H16  H  HCH1  0   0.249  68.8260   4.4712  62.9021
 0Y1  H17  H  HOH1  0   0.479  71.4867   2.9215  60.4788
 0Y1  H18  H  HNH2  0   0.355  67.6523   5.4126  60.9418
 0Y1  H19  H  HNH2  0   0.355  69.2168   5.8064  60.9529
 0Y1  H21  H  HCH2  0   0.240  67.3734   2.6216  64.5395
 0Y1  H22  H  HCH2  0   0.235  66.3266   3.6161  65.5164
 0Y1  H23  H  HCH1  0   0.259  65.4134   1.2535  63.8047
 0Y1  H24  H  HCH1  0   0.259  63.7250   3.2866  64.5362
 0Y1  H25  H  HOH1  0   0.455  62.1690   1.5391  64.7315
 0Y1  H26  H  HCH1  0   0.234  64.4432   3.2491  66.8339
 0Y1  H27  H  HOH1  0   0.468  62.6342   2.5878  67.9264
 0Y1  H28  H  HCH1  0   0.260  64.1517   0.2144  66.8374
 0Y1  H29  H  HCR5  0   0.298  66.8443   2.7537  67.8431
 0Y1  H30  H  HCR6  0   0.253  63.5231  -1.9393  70.6541
 0Y1  H31  H  HNH2  0   0.403  66.4649   0.0490  73.3803
 0Y1  H32  H  HNH2  0   0.411  67.2456   1.2847  72.4658

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
 0Y1  N    CA   single    1.448  0.020  1.448
 0Y1  CA   C    single    1.516  0.020  1.516
 0Y1  CA   CB   single    1.535  0.020  1.535
 0Y1  O    C    double    1.208  0.020  1.208
 0Y1  C    OXT  single    1.324  0.020  1.324
 0Y1  CB   CAS  single    1.533  0.020  1.533
 0Y1  CAS  NAR  single    1.450  0.020  1.450
 0Y1  CBF  NBE  aromatic  1.369  0.020  1.369
 0Y1  CBF  CBB  aromatic  1.367  0.020  1.367
 0Y1  NBE  CBD  aromatic  1.362  0.020  1.362
 0Y1  NAR  CAZ  single    1.451  0.020  1.451
 0Y1  NAR  CAF  single    1.444  0.020  1.444
 0Y1  CAZ  CBA  single    1.525  0.020  1.525
 0Y1  CBB  CBA  single    1.494  0.020  1.494
 0Y1  CBB  CBC  aromatic  1.434  0.020  1.434
 0Y1  CBD  CBJ  aromatic  1.395  0.020  1.395
 0Y1  CBD  CBC  aromatic  1.413  0.020  1.413
 0Y1  CAF  CAA  single    1.528  0.020  1.528
 0Y1  CBJ  CBI  aromatic  1.382  0.020  1.382
 0Y1  CBC  CBG  aromatic  1.400  0.020  1.400
 0Y1  CAA  OAE  single    1.435  0.020  1.435
 0Y1  CAA  CAB  single    1.523  0.020  1.523
 0Y1  CBI  CBH  aromatic  1.405  0.020  1.405
 0Y1  OAE  CAD  single    1.400  0.020  1.400
 0Y1  CBG  CBH  aromatic  1.382  0.020  1.382
 0Y1  OAH  CAB  single    1.406  0.020  1.406
 0Y1  CAB  CAC  single    1.524  0.020  1.524
 0Y1  CAD  CAC  single    1.534  0.020  1.534
 0Y1  CAD  N9   single    1.442  0.020  1.442
 0Y1  CAC  OAI  single    1.393  0.020  1.393
 0Y1  N3   C4   aromatic  1.331  0.020  1.331
 0Y1  N3   C2   aromatic  1.322  0.020  1.322
 0Y1  N9   C4   aromatic  1.366  0.020  1.366
 0Y1  N9   C8   aromatic  1.369  0.020  1.369
 0Y1  C4   C5   aromatic  1.386  0.020  1.386
 0Y1  C2   N1   aromatic  1.330  0.020  1.330
 0Y1  C8   N7   aromatic  1.299  0.020  1.299
 0Y1  C5   N7   aromatic  1.371  0.020  1.371
 0Y1  C5   C6   aromatic  1.407  0.020  1.407
 0Y1  N1   C6   aromatic  1.338  0.020  1.338
 0Y1  C6   N6   single    1.334  0.020  1.334
 0Y1  CBG  H1   single    0.930  0.020  1.080
 0Y1  CBH  H2   single    0.930  0.020  1.080
 0Y1  CBI  H3   single    0.930  0.020  1.080
 0Y1  CBJ  H4   single    0.930  0.020  1.080
 0Y1  NBE  H5   single    0.860  0.020  1.020
 0Y1  CBF  H6   single    0.930  0.020  1.080
 0Y1  CBA  H7   single    0.970  0.020  1.090
 0Y1  CBA  H8   single    0.970  0.020  1.090
 0Y1  CAZ  H9   single    0.970  0.020  1.090
 0Y1  CAZ  H10  single    0.970  0.020  1.090
 0Y1  CAS  H12  single    0.970  0.020  1.090
 0Y1  CAS  H13  single    0.970  0.020  1.090
 0Y1  CB   H14  single    0.970  0.020  1.090
 0Y1  CB   H15  single    0.970  0.020  1.090
 0Y1  CA   H16  single    0.970  0.020  1.090
 0Y1  OXT  H17  single    0.850  0.020  0.980
 0Y1  N    H18  single    0.890  0.020  1.040
 0Y1  N    H19  single    0.890  0.020  1.040
 0Y1  CAF  H21  single    0.970  0.020  1.090
 0Y1  CAF  H22  single    0.970  0.020  1.090
 0Y1  CAA  H23  single    0.970  0.020  1.090
 0Y1  CAB  H24  single    0.970  0.020  1.090
 0Y1  OAH  H25  single    0.850  0.020  0.980
 0Y1  CAC  H26  single    0.970  0.020  1.090
 0Y1  OAI  H27  single    0.850  0.020  0.980
 0Y1  CAD  H28  single    0.970  0.020  1.090
 0Y1  C8   H29  single    0.930  0.020  1.080
 0Y1  C2   H30  single    0.930  0.020  1.080
 0Y1  N6   H31  single    0.860  0.020  1.020
 0Y1  N6   H32  single    0.860  0.020  1.020

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
 0Y1  CBB  CBC  CBD  107.33  3.000
 0Y1  CBD  CBC  CBG  119.13  3.000
 0Y1  CBB  CBC  CBG  133.55  3.000
 0Y1  H1   CBG  CBH  120.33  3.000
 0Y1  H1   CBG  CBC  120.71  3.000
 0Y1  CBH  CBG  CBC  118.96  3.000
 0Y1  H2   CBH  CBI  119.17  3.000
 0Y1  H2   CBH  CBG  119.84  3.000
 0Y1  CBI  CBH  CBG  120.99  3.000
 0Y1  H3   CBI  CBJ  119.34  3.000
 0Y1  H3   CBI  CBH  119.30  3.000
 0Y1  CBJ  CBI  CBH  121.35  3.000
 0Y1  H4   CBJ  CBD  121.35  3.000
 0Y1  H4   CBJ  CBI  121.18  3.000
 0Y1  CBD  CBJ  CBI  117.46  3.000
 0Y1  NBE  CBD  CBJ  130.65  3.000
 0Y1  CBJ  CBD  CBC  122.11  3.000
 0Y1  NBE  CBD  CBC  107.24  3.000
 0Y1  H5   NBE  CBF  124.83  3.000
 0Y1  H5   NBE  CBD  125.83  3.000
 0Y1  CBF  NBE  CBD  109.34  3.000
 0Y1  H6   CBF  CBB  130.04  3.000
 0Y1  H6   CBF  NBE  119.75  3.000
 0Y1  CBB  CBF  NBE  110.22  3.000
 0Y1  CBA  CBB  CBF  128.26  3.000
 0Y1  CBA  CBB  CBC  125.86  3.000
 0Y1  CBF  CBB  CBC  105.87  3.000
 0Y1  H8   CBA  H7   105.68  3.000
 0Y1  H8   CBA  CAZ  109.77  3.000
 0Y1  H7   CBA  CAZ  108.48  3.000
 0Y1  H8   CBA  CBB  108.97  3.000
 0Y1  H7   CBA  CBB  110.19  3.000
 0Y1  CAZ  CBA  CBB  113.47  3.000
 0Y1  H10  CAZ  H9   106.44  3.000
 0Y1  H10  CAZ  NAR  108.40  3.000
 0Y1  H9   CAZ  NAR  112.62  3.000
 0Y1  H10  CAZ  CBA  108.05  3.000
 0Y1  H9   CAZ  CBA  109.16  3.000
 0Y1  NAR  CAZ  CBA  111.91  3.000
 0Y1  CAF  NAR  CAS  115.84  3.000
 0Y1  CAF  NAR  CAZ  113.88  3.000
 0Y1  CAS  NAR  CAZ  117.22  3.000
 0Y1  H13  CAS  H12  104.68  3.000
 0Y1  H13  CAS  CB   106.47  3.000
 0Y1  H12  CAS  CB   110.33  3.000
 0Y1  H13  CAS  NAR  108.69  3.000
 0Y1  H12  CAS  NAR  107.64  3.000
 0Y1  CB   CAS  NAR  118.20  3.000
 0Y1  H15  CB   H14  106.37  3.000
 0Y1  H15  CB   CA   108.89  3.000
 0Y1  H14  CB   CA   108.70  3.000
 0Y1  H15  CB   CAS  109.47  3.000
 0Y1  H14  CB   CAS  107.50  3.000
 0Y1  CA   CB   CAS  115.51  3.000
 0Y1  H16  CA   N    113.74  3.000
 0Y1  H16  CA   C    104.84  3.000
 0Y1  N    CA   C    111.87  3.000
 0Y1  H16  CA   CB   108.13  3.000
 0Y1  C    CA   CB   107.18  3.000
 0Y1  N    CA   CB   110.69  3.000
 0Y1  OXT  C    O    123.21  3.000
 0Y1  OXT  C    CA   114.07  3.000
 0Y1  O    C    CA   122.69  3.000
 0Y1  H17  OXT  C    109.34  3.000
 0Y1  H19  N    H18  105.77  3.000
 0Y1  H19  N    CA   110.37  3.000
 0Y1  H18  N    CA   109.85  3.000
 0Y1  H22  CAF  H21  105.28  3.000
 0Y1  H22  CAF  CAA  108.91  3.000
 0Y1  H21  CAF  CAA  108.32  3.000
 0Y1  H22  CAF  NAR  108.14  3.000
 0Y1  H21  CAF  NAR  113.30  3.000
 0Y1  CAA  CAF  NAR  112.57  3.000
 0Y1  H23  CAA  CAB  110.12  3.000
 0Y1  H23  CAA  OAE  107.99  3.000
 0Y1  CAB  CAA  OAE  106.03  3.000
 0Y1  H23  CAA  CAF  110.02  3.000
 0Y1  CAB  CAA  CAF  113.81  3.000
 0Y1  OAE  CAA  CAF  108.64  3.000
 0Y1  CAD  OAE  CAA  110.32  3.000
 0Y1  H24  CAB  CAC  112.19  3.000
 0Y1  H24  CAB  OAH  111.76  3.000
 0Y1  CAC  CAB  OAH  111.40  3.000
 0Y1  H24  CAB  CAA  111.41  3.000
 0Y1  CAC  CAB  CAA  101.14  3.000
 0Y1  OAH  CAB  CAA  108.42  3.000
 0Y1  H25  OAH  CAB  108.55  3.000
 0Y1  H26  CAC  CAD  109.29  3.000
 0Y1  H26  CAC  OAI  111.33  3.000
 0Y1  CAD  CAC  OAI  114.09  3.000
 0Y1  H26  CAC  CAB  108.62  3.000
 0Y1  OAI  CAC  CAB  112.15  3.000
 0Y1  CAD  CAC  CAB  100.78  3.000
 0Y1  H27  OAI  CAC  109.24  3.000
 0Y1  H28  CAD  N9   106.10  3.000
 0Y1  H28  CAD  CAC  109.90  3.000
 0Y1  N9   CAD  CAC  113.98  3.000
 0Y1  H28  CAD  OAE  111.86  3.000
 0Y1  N9   CAD  OAE  109.38  3.000
 0Y1  CAC  CAD  OAE  105.73  3.000
 0Y1  C4   N9   C8   106.21  3.000
 0Y1  C8   N9   CAD  127.50  3.000
 0Y1  C4   N9   CAD  126.28  3.000
 0Y1  H29  C8   N7   124.66  3.000
 0Y1  H29  C8   N9   121.95  3.000
 0Y1  N7   C8   N9   113.38  3.000
 0Y1  C5   N7   C8   104.43  3.000
 0Y1  C6   C5   C4   116.28  3.000
 0Y1  C6   C5   N7   132.91  3.000
 0Y1  C4   C5   N7   110.81  3.000
 0Y1  N3   C4   C5   126.52  3.000
 0Y1  C5   C4   N9   105.17  3.000
 0Y1  N3   C4   N9   128.30  3.000
 0Y1  C2   N3   C4   111.67  3.000
 0Y1  H30  C2   N1   115.45  3.000
 0Y1  H30  C2   N3   116.11  3.000
 0Y1  N1   C2   N3   128.44  3.000
 0Y1  C6   N1   C2   119.18  3.000
 0Y1  N6   C6   N1   119.30  3.000
 0Y1  N6   C6   C5   122.79  3.000
 0Y1  N1   C6   C5   117.90  3.000
 0Y1  H32  N6   H31  118.12  3.000
 0Y1  H32  N6   C6   120.94  3.000
 0Y1  H31  N6   C6   119.98  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
 0Y1  CONST_01  NBE  CBF  CBB  CBC     0.00   0.0  0
 0Y1  CONST_02  CBF  NBE  CBD  CBC     0.00   0.0  0
 0Y1  CONST_03  CBI  CBJ  CBD  CBC     0.00   0.0  0
 0Y1  CONST_04  CBI  CBH  CBG  CBC     0.00   0.0  0
 0Y1  CONST_05  CBF  CBB  CBC  CBG   180.00   0.0  0
 0Y1  CONST_06  NBE  CBD  CBC  CBG   180.00   0.0  0
 0Y1  CONST_07  CBJ  CBD  CBC  CBG     0.00   0.0  0
 0Y1  CONST_08  CBJ  CBI  CBH  CBG     0.00   0.0  0
 0Y1  CONST_09  CBD  CBJ  CBI  CBH     0.00   0.0  0
 0Y1  CONST_10  CBB  CBC  CBG  CBH   180.00   0.0  0
 0Y1  CONST_11  CBD  CBC  CBG  CBH     0.00   0.0  0
 0Y1  CONST_12  NBE  CBD  CBJ  CBI   180.00   0.0  0
 0Y1  CONST_13  CBF  NBE  CBD  CBJ   180.00   0.0  0
 0Y1  CONST_14  CBB  CBC  CBD  CBJ   180.00   0.0  0
 0Y1  CONST_15  CBB  CBF  NBE  CBD     0.00   0.0  0
 0Y1  CONST_16  CBF  CBB  CBC  CBD     0.00   0.0  0
 0Y1  CONST_17  CBB  CBC  CBD  NBE     0.00   0.0  0
 0Y1  CONST_18  C2   N3   C4   N9    180.00   0.0  0
 0Y1  CONST_19  N7   C5   C4   N9      0.00   0.0  0
 0Y1  CONST_20  C6   C5   C4   N9    180.00   0.0  0
 0Y1  CONST_21  C5   N7   C8   N9      0.00   0.0  0
 0Y1  CONST_22  N3   C4   N9   C8    180.00   0.0  0
 0Y1  CONST_23  C5   C4   N9   C8      0.00   0.0  0
 0Y1  CONST_24  C4   C5   N7   C8      0.00   0.0  0
 0Y1  CONST_25  C6   C5   N7   C8    180.00   0.0  0
 0Y1  CONST_26  C4   N9   C8   N7      0.00   0.0  0
 0Y1  CONST_27  N3   C4   C5   N7    180.00   0.0  0
 0Y1  CONST_28  N1   C6   C5   N7    180.00   0.0  0
 0Y1  CONST_29  C2   N3   C4   C5      0.00   0.0  0
 0Y1  CONST_30  C2   N1   C6   C5      0.00   0.0  0
 0Y1  CONST_31  N1   C2   N3   C4      0.00   0.0  0
 0Y1  CONST_32  N1   C6   C5   C4      0.00   0.0  0
 0Y1  CONST_33  C6   C5   C4   N3      0.00   0.0  0
 0Y1  CONST_34  C6   N1   C2   N3      0.00   0.0  0
 0Y1  CONST_35  N3   C4   N9   CAD     0.00   0.0  0
 0Y1  CONST_36  C5   C4   N9   CAD   180.00   0.0  0
 0Y1  CONST_37  N7   C8   N9   CAD   180.00   0.0  0
 0Y1  CONST_38  CBA  CBB  CBC  CBG     0.00   0.0  0
 0Y1  CONST_39  CBA  CBB  CBC  CBD   180.00   0.0  0
 0Y1  CONST_40  CBA  CBB  CBF  NBE   180.00   0.0  0
 0Y1  CONST_41  N6   C6   C5   N7      0.00   0.0  0
 0Y1  CONST_42  N6   C6   C5   C4    180.00   0.0  0
 0Y1  CONST_43  N6   C6   N1   C2    180.00   0.0  0
 0Y1  CONST_44  H6   CBF  CBB  CBC   180.00   0.0  0
 0Y1  CONST_45  H5   NBE  CBD  CBC   180.00   0.0  0
 0Y1  CONST_46  H4   CBJ  CBD  CBC   180.00   0.0  0
 0Y1  CONST_47  H2   CBH  CBG  CBC   180.00   0.0  0
 0Y1  CONST_48  H3   CBI  CBH  CBG   180.00   0.0  0
 0Y1  CONST_49  H1   CBG  CBH  CBI   180.00   0.0  0
 0Y1  CONST_50  H29  C8   N9   CAD     0.00   0.0  0
 0Y1  CONST_51  H30  C2   N3   C4    180.00   0.0  0
 0Y1  CONST_52  H31  N6   C6   C5    180.00   0.0  0
 0Y1  CONST_53  H32  N6   C6   C5      0.00   0.0  0
 0Y1  CONST_54  H17  OXT  C    CA    180.00   0.0  0
 0Y1  Var_01    CAZ  CBA  CBB  CBC  -170.97  30.0  2
 0Y1  Var_02    NAR  CAZ  CBA  CBB   178.18  30.0  1
 0Y1  Var_03    CAA  CAF  NAR  CAZ   147.01  30.0  3
 0Y1  Var_04    CAS  NAR  CAZ  CBA   142.14  30.0  2
 0Y1  Var_05    CB   CAS  NAR  CAZ    82.03  30.0  2
 0Y1  Var_06    CA   CB   CAS  NAR   -63.68  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
 0Y1  chir_01  CA   N    C    CB   positiv
 0Y1  chir_02  CAA  OAE  CAF  CAB  positiv
 0Y1  chir_03  CAB  OAH  CAA  CAC  positiv
 0Y1  chir_04  CAC  OAI  CAB  CAD  positiv
 0Y1  chir_05  CAD  OAE  N9   CAC  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
 0Y1  plan-1  CBC  0.020
 0Y1  plan-1  CBG  0.020
 0Y1  plan-1  CBH  0.020
 0Y1  plan-1  CBI  0.020
 0Y1  plan-1  CBJ  0.020
 0Y1  plan-1  CBD  0.020
 0Y1  plan-1  NBE  0.020
 0Y1  plan-1  CBF  0.020
 0Y1  plan-1  CBB  0.020
 0Y1  plan-1  CBA  0.020
 0Y1  plan-1  H1   0.020
 0Y1  plan-1  H2   0.020
 0Y1  plan-1  H3   0.020
 0Y1  plan-1  H4   0.020
 0Y1  plan-1  H5   0.020
 0Y1  plan-1  H6   0.020
 0Y1  plan-2  CAD  0.020
 0Y1  plan-2  N9   0.020
 0Y1  plan-2  C8   0.020
 0Y1  plan-2  N7   0.020
 0Y1  plan-2  C5   0.020
 0Y1  plan-2  C4   0.020
 0Y1  plan-2  N3   0.020
 0Y1  plan-2  C2   0.020
 0Y1  plan-2  N1   0.020
 0Y1  plan-2  C6   0.020
 0Y1  plan-2  N6   0.020
 0Y1  plan-2  H29  0.020
 0Y1  plan-2  H30  0.020
 0Y1  plan-3  C6   0.020
 0Y1  plan-3  N6   0.020
 0Y1  plan-3  H31  0.020
 0Y1  plan-3  H32  0.020
 0Y1  plan-4  CA   0.020
 0Y1  plan-4  C    0.020
 0Y1  plan-4  O    0.020
 0Y1  plan-4  OXT  0.020
 0Y1  plan-4  H17  0.020

