# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 18 20:54:10 2020
#   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  66  37  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

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   0.027  -5.6057   1.1378   0.8823
 0Y1  CBG  C  CR16   0  -0.370  -6.0978  -0.0923   0.4290
 0Y1  CBH  C  CR16   0  -0.271  -7.4598  -0.2497   0.2632
 0Y1  CBI  C  CR16   0  -0.285  -8.3489   0.8024   0.5414
 0Y1  CBJ  C  CR16   0  -0.306  -7.8939   2.0274   0.9907
 0Y1  CBD  C  CR56   0   0.354  -6.5178   2.1819   1.1570
 0Y1  NBE  N  NR15   0  -0.687  -5.7903   3.2536   1.5816
 0Y1  CBF  C  CR15   0  -0.091  -4.4620   2.9248   1.5861
 0Y1  CBB  C  CR5    0   0.013  -4.2910   1.6361   1.1662
 0Y1  CBA  C  CH2    0  -0.547  -3.0031   0.8995   1.0000
 0Y1  CAZ  C  CH2    0  -0.273  -2.6260   0.7199  -0.4711
 0Y1  NAR  N  NT     0  -0.418  -1.4271  -0.0761  -0.6461
 0Y1  CAS  C  CH2    0  -0.267  -1.6522  -1.5039  -0.4807
 0Y1  CB   C  CH2    0  -0.440  -0.3649  -2.2280  -0.1163
 0Y1  CA   C  CH1    0  -0.218  -0.4663  -3.7470  -0.1674
 0Y1  C    C  C      0   0.400   0.9402  -4.3860  -0.0216
 0Y1  O    O  O     -1  -0.605   1.0976  -5.2458   0.8660
 0Y1  OXT  O  OC     0  -0.611   1.8070  -3.9942  -0.8346
 0Y1  N    N  NH2    0  -0.788  -1.4729  -4.2090   0.7769
 0Y1  CAF  C  CH2    0  -0.313  -0.7328   0.2395  -1.8773
 0Y1  CAA  C  CH1    0   0.017   0.2492   1.3879  -1.7115
 0Y1  OAE  O  O2     0  -0.483   1.1614   1.1016  -0.6424
 0Y1  CAB  C  CH1    0  -0.041   1.1048   1.5993  -2.9606
 0Y1  OAH  O  OH1    0  -0.670   1.3742   2.9698  -3.1142
 0Y1  CAC  C  CH1    0  -0.043   2.3788   0.8296  -2.5928
 0Y1  OAI  O  OH1    0  -0.655   3.5321   1.2363  -3.2657
 0Y1  CAD  C  CH1    0   0.220   2.4787   1.1696  -1.1121
 0Y1  N9   N  NR5    0  -0.550   3.3203   0.3013  -0.3361
 0Y1  C8   C  CR15   0   0.105   3.2804  -1.0672  -0.2354
 0Y1  N7   N  N      0  -0.450   4.1532  -1.5445   0.6004
 0Y1  C5   C  CR56   0  -0.012   4.8067  -0.4414   1.0862
 0Y1  C4   C  CR56   0   0.488   4.3018   0.7170   0.5213
 0Y1  N3   N  N      0  -0.459   4.7042   1.9599   0.7747
 0Y1  C2   C  CR16   0   0.045   5.6835   1.9862   1.6620
 0Y1  N1   N  N      0  -0.475   6.2649   0.9635   2.2830
 0Y1  C6   C  CR6    0   0.457   5.8482  -0.2801   2.0181
 0Y1  N6   N  NH2    0  -0.817   6.4294  -1.3100   2.6347
 0Y1  H1   H  HCR6   0   0.235  -5.4217  -0.9107   0.2102
 0Y1  H2   H  HCR6   0   0.244  -7.8525  -1.1949  -0.0887
 0Y1  H3   H  HCR6   0   0.248  -9.4113   0.6497   0.4014
 0Y1  H4   H  HCR6   0   0.257  -8.5821   2.8355   1.2047
 0Y1  H5   H  HNR5   0   0.406  -6.1645   4.1439   1.8621
 0Y1  H6   H  HCR5   0   0.279  -3.7210   3.6457   1.8958
 0Y1  H7   H  HCH2   0   0.240  -2.1948   1.4354   1.5026
 0Y1  H8   H  HCH2   0   0.233  -3.0749  -0.0758   1.4916
 0Y1  H9   H  HCH2   0   0.202  -3.4784   0.3021  -1.0330
 0Y1  H10  H  HCH2   0   0.234  -2.4524   1.7146  -0.8894
 0Y1  H12  H  HCH2   0   0.229  -2.3878  -1.6561   0.3102
 0Y1  H13  H  HCH2   0   0.187  -2.0898  -1.9523  -1.3903
 0Y1  H14  H  HCH2   0   0.224   0.4253  -1.9264  -0.8008
 0Y1  H15  H  HCH2   0   0.209  -0.0394  -1.9068   0.8801
 0Y1  H16  H  HCH1   0   0.210  -0.8195  -4.0128  -1.1738
 0Y1  H18  H  HNH2   0   0.332  -1.4586  -5.2217   0.7917
 0Y1  H19  H  HNH2   0   0.323  -1.1778  -3.9440   1.7106
 0Y1  H21  H  HCH2   0   0.238  -0.1901  -0.6397  -2.2326
 0Y1  H22  H  HCH2   0   0.226  -1.4312   0.4982  -2.6887
 0Y1  H23  H  HCH1   0   0.245  -0.2944   2.3089  -1.4722
 0Y1  H24  H  HCH1   0   0.246   0.6213   1.1829  -3.8544
 0Y1  H25  H  HOH1   0   0.448   2.1525   3.0567  -3.6771
 0Y1  H26  H  HCH1   0   0.245   2.1929  -0.2453  -2.7170
 0Y1  H27  H  HOH1   0   0.469   3.5860   0.7640  -4.1024
 0Y1  H28  H  HCH1   0   0.249   2.9027   2.1740  -0.9929
 0Y1  H29  H  HCR5   0   0.298   2.5860  -1.6781  -0.7934
 0Y1  H30  H  HCR6   0   0.251   6.0669   2.9674   1.9211
 0Y1  H31  H  HNH2   0   0.411   6.1103  -2.2511   2.4864
 0Y1  H32  H  HNH2   0   0.403   7.1499  -1.1526   3.3177

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    1.455  0.020  1.455
 0Y1  CA   C    single    1.552  0.020  1.552
 0Y1  CA   CB   single    1.523  0.020  1.523
 0Y1  O    C    deloc     1.246  0.020  1.246
 0Y1  C    OXT  deloc     1.251  0.020  1.251
 0Y1  CB   CAS  single    1.521  0.020  1.521
 0Y1  CAS  NAR  single    1.455  0.020  1.455
 0Y1  CBF  NBE  aromatic  1.368  0.020  1.368
 0Y1  CBF  CBB  aromatic  1.366  0.020  1.366
 0Y1  NBE  CBD  aromatic  1.363  0.020  1.363
 0Y1  NAR  CAZ  single    1.450  0.020  1.450
 0Y1  NAR  CAF  single    1.448  0.020  1.448
 0Y1  CAZ  CBA  single    1.529  0.020  1.529
 0Y1  CBB  CBA  single    1.493  0.020  1.493
 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    1.520  0.020  1.520
 0Y1  CBJ  CBI  aromatic  1.382  0.020  1.382
 0Y1  CBC  CBG  aromatic  1.400  0.020  1.400
 0Y1  CAA  OAE  single    1.434  0.020  1.434
 0Y1  CAA  CAB  single    1.529  0.020  1.529
 0Y1  CBI  CBH  aromatic  1.405  0.020  1.405
 0Y1  OAE  CAD  single    1.400  0.020  1.400
 0Y1  CBG  CBH  aromatic  1.381  0.020  1.381
 0Y1  OAH  CAB  single    1.405  0.020  1.405
 0Y1  CAB  CAC  single    1.533  0.020  1.533
 0Y1  CAD  CAC  single    1.523  0.020  1.523
 0Y1  CAD  N9   single    1.437  0.020  1.437
 0Y1  CAC  OAI  single    1.396  0.020  1.396
 0Y1  N3   C4   aromatic  1.331  0.020  1.331
 0Y1  N3   C2   aromatic  1.322  0.020  1.322
 0Y1  N9   C4   aromatic  1.368  0.020  1.368
 0Y1  N9   C8   aromatic  1.373  0.020  1.373
 0Y1  C4   C5   aromatic  1.384  0.020  1.384
 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  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  107.24  3.000
 0Y1  CBD  CBC  CBG  119.02  3.000
 0Y1  CBB  CBC  CBG  133.73  3.000
 0Y1  H1   CBG  CBH  120.32  3.000
 0Y1  H1   CBG  CBC  120.63  3.000
 0Y1  CBH  CBG  CBC  119.05  3.000
 0Y1  H2   CBH  CBI  119.25  3.000
 0Y1  H2   CBH  CBG  119.76  3.000
 0Y1  CBI  CBH  CBG  120.98  3.000
 0Y1  H3   CBI  CBJ  119.36  3.000
 0Y1  H3   CBI  CBH  119.32  3.000
 0Y1  CBJ  CBI  CBH  121.32  3.000
 0Y1  H4   CBJ  CBD  121.39  3.000
 0Y1  H4   CBJ  CBI  121.10  3.000
 0Y1  CBD  CBJ  CBI  117.51  3.000
 0Y1  NBE  CBD  CBJ  130.60  3.000
 0Y1  CBJ  CBD  CBC  122.12  3.000
 0Y1  NBE  CBD  CBC  107.27  3.000
 0Y1  H5   NBE  CBF  124.97  3.000
 0Y1  H5   NBE  CBD  125.75  3.000
 0Y1  CBF  NBE  CBD  109.28  3.000
 0Y1  H6   CBF  CBB  129.22  3.000
 0Y1  H6   CBF  NBE  120.46  3.000
 0Y1  CBB  CBF  NBE  110.32  3.000
 0Y1  CBA  CBB  CBF  127.42  3.000
 0Y1  CBA  CBB  CBC  126.67  3.000
 0Y1  CBF  CBB  CBC  105.89  3.000
 0Y1  H8   CBA  H7   106.20  3.000
 0Y1  H8   CBA  CAZ  110.09  3.000
 0Y1  H7   CBA  CAZ  108.53  3.000
 0Y1  H8   CBA  CBB  109.45  3.000
 0Y1  H7   CBA  CBB  110.19  3.000
 0Y1  CAZ  CBA  CBB  112.20  3.000
 0Y1  H10  CAZ  H9   105.81  3.000
 0Y1  H10  CAZ  NAR  108.79  3.000
 0Y1  H9   CAZ  NAR  111.69  3.000
 0Y1  H10  CAZ  CBA  107.49  3.000
 0Y1  H9   CAZ  CBA  110.12  3.000
 0Y1  NAR  CAZ  CBA  112.62  3.000
 0Y1  CAF  NAR  CAS  112.63  3.000
 0Y1  CAF  NAR  CAZ  112.30  3.000
 0Y1  CAS  NAR  CAZ  113.40  3.000
 0Y1  H13  CAS  H12  105.85  3.000
 0Y1  H13  CAS  CB   109.83  3.000
 0Y1  H12  CAS  CB   109.31  3.000
 0Y1  H13  CAS  NAR  111.47  3.000
 0Y1  H12  CAS  NAR  108.90  3.000
 0Y1  CB   CAS  NAR  111.31  3.000
 0Y1  H15  CB   H14  105.95  3.000
 0Y1  H15  CB   CA   110.02  3.000
 0Y1  H14  CB   CA   107.68  3.000
 0Y1  H15  CB   CAS  109.23  3.000
 0Y1  H14  CB   CAS  109.39  3.000
 0Y1  CA   CB   CAS  114.23  3.000
 0Y1  H16  CA   N    107.16  3.000
 0Y1  H16  CA   C    106.12  3.000
 0Y1  N    CA   C    115.80  3.000
 0Y1  H16  CA   CB   107.05  3.000
 0Y1  C    CA   CB   110.32  3.000
 0Y1  N    CA   CB   109.93  3.000
 0Y1  OXT  C    O    126.26  3.000
 0Y1  OXT  C    CA   115.97  3.000
 0Y1  O    C    CA   117.76  3.000
 0Y1  H19  N    H18  104.10  3.000
 0Y1  H19  N    CA   108.24  3.000
 0Y1  H18  N    CA   108.49  3.000
 0Y1  H22  CAF  H21  105.33  3.000
 0Y1  H22  CAF  CAA  108.21  3.000
 0Y1  H21  CAF  CAA  108.81  3.000
 0Y1  H22  CAF  NAR  111.93  3.000
 0Y1  H21  CAF  NAR  109.83  3.000
 0Y1  CAA  CAF  NAR  112.43  3.000
 0Y1  H23  CAA  CAB  109.86  3.000
 0Y1  H23  CAA  OAE  108.69  3.000
 0Y1  CAB  CAA  OAE  106.30  3.000
 0Y1  H23  CAA  CAF  109.77  3.000
 0Y1  CAB  CAA  CAF  112.14  3.000
 0Y1  OAE  CAA  CAF  109.96  3.000
 0Y1  CAD  OAE  CAA  109.80  3.000
 0Y1  H24  CAB  CAC  111.76  3.000
 0Y1  H24  CAB  OAH  111.43  3.000
 0Y1  CAC  CAB  OAH  110.89  3.000
 0Y1  H24  CAB  CAA  111.48  3.000
 0Y1  CAC  CAB  CAA  101.51  3.000
 0Y1  OAH  CAB  CAA  109.36  3.000
 0Y1  H25  OAH  CAB  107.84  3.000
 0Y1  H26  CAC  CAD  109.86  3.000
 0Y1  H26  CAC  OAI  111.75  3.000
 0Y1  CAD  CAC  OAI  110.46  3.000
 0Y1  H26  CAC  CAB  108.89  3.000
 0Y1  OAI  CAC  CAB  115.13  3.000
 0Y1  CAD  CAC  CAB  100.12  3.000
 0Y1  H27  OAI  CAC  108.81  3.000
 0Y1  H28  CAD  N9   105.57  3.000
 0Y1  H28  CAD  CAC  109.61  3.000
 0Y1  N9   CAD  CAC  115.39  3.000
 0Y1  H28  CAD  OAE  111.82  3.000
 0Y1  N9   CAD  OAE  109.91  3.000
 0Y1  CAC  CAD  OAE  104.69  3.000
 0Y1  C4   N9   C8   106.13  3.000
 0Y1  C8   N9   CAD  128.69  3.000
 0Y1  C4   N9   CAD  125.11  3.000
 0Y1  H29  C8   N7   123.80  3.000
 0Y1  H29  C8   N9   123.00  3.000
 0Y1  N7   C8   N9   113.20  3.000
 0Y1  C5   N7   C8   104.63  3.000
 0Y1  C6   C5   C4   116.39  3.000
 0Y1  C6   C5   N7   132.83  3.000
 0Y1  C4   C5   N7   110.78  3.000
 0Y1  N3   C4   C5   126.41  3.000
 0Y1  C5   C4   N9   105.27  3.000
 0Y1  N3   C4   N9   128.33  3.000
 0Y1  C2   N3   C4   111.75  3.000
 0Y1  H30  C2   N1   115.43  3.000
 0Y1  H30  C2   N3   116.12  3.000
 0Y1  N1   C2   N3   128.45  3.000
 0Y1  C6   N1   C2   119.08  3.000
 0Y1  N6   C6   N1   119.37  3.000
 0Y1  N6   C6   C5   122.71  3.000
 0Y1  N1   C6   C5   117.92  3.000
 0Y1  H32  N6   H31  118.34  3.000
 0Y1  H32  N6   C6   120.37  3.000
 0Y1  H31  N6   C6   121.11  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      0.00   0.0  0
 0Y1  CONST_53  H32  N6   C6   C5    180.00   0.0  0
 0Y1  Var_01    CAZ  CBA  CBB  CBC    71.89  30.0  2
 0Y1  Var_02    NAR  CAZ  CBA  CBB  -175.88  30.0  2
 0Y1  Var_03    CAA  CAF  NAR  CAZ    87.42  30.0  3
 0Y1  Var_04    CAS  NAR  CAZ  CBA    77.38  30.0  2
 0Y1  Var_05    CB   CAS  NAR  CAZ  -157.15  30.0  2
 0Y1  Var_06    CA   CB   CAS  NAR  -169.75  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

