# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 17:57:05 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 5'-azido-8-[(2-{[2-(1H-benzimidazol-2-yl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4[nH]c5ccccc5n4)nc12
#
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
 5AJ  5AJ  5'-azido-8-[(2-{[2-(1H-benzimidazol-2-yl)ethyl]amino}-2-oxoethyl)sulfanyl]-5'-deoxyadenosine  ligand  60  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5AJ
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
 5AJ  C2   C  CR16   0   0.043  -6.4635  -2.9422  -0.2550
 5AJ  C4   C  CR56   0   0.492  -4.6934  -1.6449  -0.2213
 5AJ  C5   C  CR56   0   0.006  -3.8469  -2.6917  -0.5366
 5AJ  C6   C  CR6    0   0.447  -4.4458  -3.9518  -0.7024
 5AJ  N9   N  NR5    0  -0.585  -3.8841  -0.5444  -0.1084
 5AJ  NBH  N  N     -1  -0.223  -2.4323   5.4286  -2.5223
 5AJ  NBG  N  N      1   0.356  -2.1283   4.5680  -1.8652
 5AJ  NBF  N  N      0  -0.349  -1.7285   3.5999  -1.2453
 5AJ  CBE  C  CH2    0  -0.339  -2.2087   3.4658   0.1302
 5AJ  CBC  C  CH1    0  -0.003  -3.6409   2.9598   0.2016
 5AJ  OBD  O  O2     0  -0.493  -3.7757   1.7333  -0.5221
 5AJ  CBB  C  CH1    0  -0.056  -4.0884   2.6755   1.6469
 5AJ  OBI  O  OH1    0  -0.664  -5.4449   2.9600   1.8582
 5AJ  CBA  C  CH1    0   0.005  -3.9090   1.1573   1.7229
 5AJ  OBJ  O  OH1    0  -0.651  -4.6870   0.4823   2.6560
 5AJ  CAZ  C  CH1    0   0.202  -4.3311   0.7574   0.3122
 5AJ  N3   N  N      0  -0.457  -6.0110  -1.7128  -0.0686
 5AJ  N1   N  N      0  -0.471  -5.7732  -4.0382  -0.5528
 5AJ  N6   N  NH2    0  -0.818  -3.7482  -5.0474  -1.0124
 5AJ  N7   N  N      0  -0.459  -2.5487  -2.2590  -0.6306
 5AJ  C8   C  CR5    0   0.324  -2.6050  -0.9856  -0.3686
 5AJ  SAP  S  S2     0   0.094  -1.2579   0.1187  -0.3794
 5AJ  CAO  C  CH2    0  -0.686   0.0764  -1.1027  -0.3485
 5AJ  CAM  C  C      0   0.577   1.3694  -0.3197  -0.2372
 5AJ  OAN  O  O      0  -0.482   1.3758   0.9017  -0.2089
 5AJ  NAL  N  NH1    0  -0.649   2.4755  -1.0673  -0.1776
 5AJ  CAK  C  CH2    0  -0.231   3.7970  -0.4814  -0.0844
 5AJ  CAJ  C  CH2    0  -0.602   4.8495  -1.5811  -0.0507
 5AJ  CAH  C  CR5    0   0.475   6.2236  -1.0090   0.0056
 5AJ  NAI  N  NR15   0  -0.702   7.1423  -1.4268   0.9127
 5AJ  CAD  C  CR56   0   0.325   8.2926  -0.7171   0.6940
 5AJ  CAC  C  CR16   0  -0.305   9.5382  -0.7238   1.3102
 5AJ  CAB  C  CR16   0  -0.281  10.4837   0.1544   0.8087
 5AJ  CAA  C  CR16   0  -0.271  10.1937   1.0070  -0.2675
 5AJ  CAF  C  CR16   0  -0.337   8.9501   1.0069  -0.8742
 5AJ  CAE  C  CR56   0   0.134   7.9830   0.1296  -0.3840
 5AJ  NAG  N  N      0  -0.475   6.6854  -0.0798  -0.7874
 5AJ  H1   H  HCR6   0   0.252  -7.5345  -3.0778  -0.1499
 5AJ  H3   H  HCH2   0   0.266  -1.5225   2.7755   0.6171
 5AJ  H4   H  HCH2   0   0.276  -2.1517   4.4193   0.6634
 5AJ  H5   H  HCH1   0   0.262  -4.3042   3.7064  -0.2509
 5AJ  H6   H  HCH1   0   0.256  -3.4499   3.2016   2.3678
 5AJ  H7   H  HOH1   0   0.458  -5.5707   3.9123   1.7971
 5AJ  H8   H  HCH1   0   0.244  -2.8396   0.9434   1.8495
 5AJ  H9   H  HOH1   0   0.464  -4.3002   0.6018   3.5287
 5AJ  H10  H  HCH1   0   0.266  -5.4252   0.7301   0.2454
 5AJ  H11  H  HNH2   0   0.410  -2.7444  -5.0255  -1.0484
 5AJ  H12  H  HNH2   0   0.403  -4.2041  -5.9429  -1.0475
 5AJ  H13  H  HCH2   0   0.317  -0.0445  -1.7804   0.4978
 5AJ  H14  H  HCH2   0   0.319   0.0664  -1.7032  -1.2591
 5AJ  H15  H  HNH1   0   0.413   2.3911  -2.0712  -0.2043
 5AJ  H16  H  HCH2   0   0.251   3.9755   0.1759  -0.9369
 5AJ  H17  H  HCH2   0   0.251   3.8735   0.1305   0.8177
 5AJ  H18  H  HCH2   0   0.276   4.6879  -2.2332   0.8105
 5AJ  H19  H  HCH2   0   0.284   4.7618  -2.2067  -0.9442
 5AJ  H20  H  HNR5   0   0.419   6.9944  -2.1261   1.6233
 5AJ  H21  H  HCR6   0   0.266   9.7609  -1.3806   2.1409
 5AJ  H22  H  HCR6   0   0.254  11.4688   0.1839   1.2556
 5AJ  H23  H  HCR6   0   0.252  10.9622   1.6779  -0.6289
 5AJ  H24  H  HCR6   0   0.253   8.7330   1.6661  -1.7049

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
 5AJ  NBH  NBG  double    1.125  0.020  1.125
 5AJ  OAN  CAM  double    1.222  0.020  1.222
 5AJ  NBG  NBF  double    1.217  0.020  1.217
 5AJ  CAJ  CAK  single    1.523  0.020  1.523
 5AJ  CAJ  CAH  single    1.490  0.020  1.490
 5AJ  CAM  NAL  single    1.336  0.020  1.336
 5AJ  CAM  CAO  single    1.516  0.020  1.516
 5AJ  CAK  NAL  single    1.449  0.020  1.449
 5AJ  NAG  CAH  aromatic  1.306  0.020  1.306
 5AJ  NAG  CAE  aromatic  1.375  0.020  1.375
 5AJ  CBE  NBF  single    1.463  0.020  1.463
 5AJ  CBE  CBC  single    1.521  0.020  1.521
 5AJ  CAH  NAI  aromatic  1.357  0.020  1.357
 5AJ  CAO  SAP  single    1.809  0.020  1.809
 5AJ  SAP  C8   single    1.742  0.020  1.742
 5AJ  CAE  CAF  aromatic  1.395  0.020  1.395
 5AJ  CAE  CAD  aromatic  1.405  0.020  1.405
 5AJ  NAI  CAD  aromatic  1.369  0.020  1.369
 5AJ  CBB  CBC  single    1.540  0.020  1.540
 5AJ  CBB  OBI  single    1.402  0.020  1.402
 5AJ  CBB  CBA  single    1.531  0.020  1.531
 5AJ  CBC  OBD  single    1.430  0.020  1.430
 5AJ  CAF  CAA  aromatic  1.384  0.020  1.384
 5AJ  OBD  CAZ  single    1.399  0.020  1.399
 5AJ  CAD  CAC  aromatic  1.390  0.020  1.390
 5AJ  C8   N7   aromatic  1.301  0.020  1.301
 5AJ  C8   N9   aromatic  1.378  0.020  1.378
 5AJ  N7   C5   aromatic  1.372  0.020  1.372
 5AJ  CBA  CAZ  single    1.526  0.020  1.526
 5AJ  CBA  OBJ  single    1.390  0.020  1.390
 5AJ  CAA  CAB  aromatic  1.403  0.020  1.403
 5AJ  CAZ  N9   single    1.439  0.020  1.439
 5AJ  N9   C4   aromatic  1.371  0.020  1.371
 5AJ  CAC  CAB  aromatic  1.384  0.020  1.384
 5AJ  C5   C4   aromatic  1.383  0.020  1.383
 5AJ  C5   C6   aromatic  1.405  0.020  1.405
 5AJ  C4   N3   aromatic  1.328  0.020  1.328
 5AJ  N6   C6   single    1.335  0.020  1.335
 5AJ  C6   N1   aromatic  1.339  0.020  1.339
 5AJ  N3   C2   aromatic  1.323  0.020  1.323
 5AJ  N1   C2   aromatic  1.329  0.020  1.329
 5AJ  C2   H1   single    0.930  0.020  1.080
 5AJ  CBE  H3   single    0.970  0.020  1.090
 5AJ  CBE  H4   single    0.970  0.020  1.090
 5AJ  CBC  H5   single    0.970  0.020  1.090
 5AJ  CBB  H6   single    0.970  0.020  1.090
 5AJ  OBI  H7   single    0.850  0.020  0.980
 5AJ  CBA  H8   single    0.970  0.020  1.090
 5AJ  OBJ  H9   single    0.850  0.020  0.980
 5AJ  CAZ  H10  single    0.970  0.020  1.090
 5AJ  N6   H11  single    0.860  0.020  1.020
 5AJ  N6   H12  single    0.860  0.020  1.020
 5AJ  CAO  H13  single    0.970  0.020  1.090
 5AJ  CAO  H14  single    0.970  0.020  1.090
 5AJ  NAL  H15  single    0.860  0.020  1.020
 5AJ  CAK  H16  single    0.970  0.020  1.090
 5AJ  CAK  H17  single    0.970  0.020  1.090
 5AJ  CAJ  H18  single    0.970  0.020  1.090
 5AJ  CAJ  H19  single    0.970  0.020  1.090
 5AJ  NAI  H20  single    0.860  0.020  1.020
 5AJ  CAC  H21  single    0.930  0.020  1.080
 5AJ  CAB  H22  single    0.930  0.020  1.080
 5AJ  CAA  H23  single    0.930  0.020  1.080
 5AJ  CAF  H24  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
 5AJ  H1   C2   N1   115.56  3.000
 5AJ  H1   C2   N3   116.12  3.000
 5AJ  N1   C2   N3   128.33  3.000
 5AJ  N3   C4   N9   128.12  3.000
 5AJ  N3   C4   C5   126.51  3.000
 5AJ  N9   C4   C5   105.38  3.000
 5AJ  N7   C5   C6   132.71  3.000
 5AJ  C6   C5   C4   116.42  3.000
 5AJ  N7   C5   C4   110.87  3.000
 5AJ  N6   C6   N1   119.41  3.000
 5AJ  N1   C6   C5   117.87  3.000
 5AJ  N6   C6   C5   122.72  3.000
 5AJ  C8   N9   CAZ  129.29  3.000
 5AJ  CAZ  N9   C4   124.53  3.000
 5AJ  C8   N9   C4   105.99  3.000
 5AJ  NBF  NBG  NBH  174.30  3.000
 5AJ  CBE  NBF  NBG  116.35  3.000
 5AJ  H4   CBE  H3   107.57  3.000
 5AJ  H4   CBE  CBC  108.43  3.000
 5AJ  H3   CBE  CBC  111.21  3.000
 5AJ  H4   CBE  NBF  111.18  3.000
 5AJ  H3   CBE  NBF  105.77  3.000
 5AJ  CBC  CBE  NBF  112.57  3.000
 5AJ  H5   CBC  CBB  109.72  3.000
 5AJ  H5   CBC  OBD  108.55  3.000
 5AJ  CBB  CBC  OBD  106.81  3.000
 5AJ  H5   CBC  CBE  108.90  3.000
 5AJ  OBD  CBC  CBE  110.50  3.000
 5AJ  CBB  CBC  CBE  112.29  3.000
 5AJ  CAZ  OBD  CBC  109.50  3.000
 5AJ  H6   CBB  CBA  112.01  3.000
 5AJ  H6   CBB  OBI  111.51  3.000
 5AJ  CBA  CBB  OBI  107.89  3.000
 5AJ  H6   CBB  CBC  111.05  3.000
 5AJ  CBA  CBB  CBC  101.29  3.000
 5AJ  OBI  CBB  CBC  112.66  3.000
 5AJ  H7   OBI  CBB  108.52  3.000
 5AJ  H8   CBA  CAZ  108.96  3.000
 5AJ  H8   CBA  OBJ  111.92  3.000
 5AJ  CAZ  CBA  OBJ  109.79  3.000
 5AJ  H8   CBA  CBB  108.25  3.000
 5AJ  OBJ  CBA  CBB  116.71  3.000
 5AJ  CAZ  CBA  CBB  100.46  3.000
 5AJ  H9   OBJ  CBA  108.88  3.000
 5AJ  H10  CAZ  CBA  109.81  3.000
 5AJ  H10  CAZ  OBD  112.16  3.000
 5AJ  CBA  CAZ  OBD  104.99  3.000
 5AJ  H10  CAZ  N9   105.65  3.000
 5AJ  CBA  CAZ  N9   114.92  3.000
 5AJ  OBD  CAZ  N9   109.47  3.000
 5AJ  C4   N3   C2   111.75  3.000
 5AJ  C6   N1   C2   119.13  3.000
 5AJ  H12  N6   H11  118.11  3.000
 5AJ  H12  N6   C6   120.13  3.000
 5AJ  H11  N6   C6   120.82  3.000
 5AJ  C8   N7   C5   104.71  3.000
 5AJ  SAP  C8   N7   125.85  3.000
 5AJ  N7   C8   N9   113.05  3.000
 5AJ  SAP  C8   N9   121.07  3.000
 5AJ  CAO  SAP  C8    98.18  3.000
 5AJ  H14  CAO  H13  107.74  3.000
 5AJ  H14  CAO  CAM  110.71  3.000
 5AJ  H13  CAO  CAM  111.01  3.000
 5AJ  H14  CAO  SAP  110.52  3.000
 5AJ  H13  CAO  SAP  110.54  3.000
 5AJ  CAM  CAO  SAP  106.36  3.000
 5AJ  NAL  CAM  OAN  123.63  3.000
 5AJ  NAL  CAM  CAO  114.86  3.000
 5AJ  OAN  CAM  CAO  121.51  3.000
 5AJ  H15  NAL  CAK  118.75  3.000
 5AJ  H15  NAL  CAM  119.13  3.000
 5AJ  CAK  NAL  CAM  122.12  3.000
 5AJ  H17  CAK  H16  107.23  3.000
 5AJ  H17  CAK  CAJ  109.74  3.000
 5AJ  H16  CAK  CAJ  109.83  3.000
 5AJ  H17  CAK  NAL  110.09  3.000
 5AJ  H16  CAK  NAL  110.03  3.000
 5AJ  CAJ  CAK  NAL  109.87  3.000
 5AJ  H19  CAJ  H18  106.90  3.000
 5AJ  H19  CAJ  CAH  108.93  3.000
 5AJ  H18  CAJ  CAH  109.63  3.000
 5AJ  H19  CAJ  CAK  109.85  3.000
 5AJ  H18  CAJ  CAK  110.26  3.000
 5AJ  CAH  CAJ  CAK  111.17  3.000
 5AJ  NAG  CAH  NAI  112.68  3.000
 5AJ  NAI  CAH  CAJ  122.11  3.000
 5AJ  NAG  CAH  CAJ  125.21  3.000
 5AJ  H20  NAI  CAD  126.55  3.000
 5AJ  H20  NAI  CAH  125.84  3.000
 5AJ  CAD  NAI  CAH  107.61  3.000
 5AJ  CAE  CAD  CAC  122.72  3.000
 5AJ  CAC  CAD  NAI  132.82  3.000
 5AJ  CAE  CAD  NAI  104.46  3.000
 5AJ  H21  CAC  CAB  121.50  3.000
 5AJ  H21  CAC  CAD  121.86  3.000
 5AJ  CAB  CAC  CAD  116.64  3.000
 5AJ  H22  CAB  CAA  119.22  3.000
 5AJ  H22  CAB  CAC  119.30  3.000
 5AJ  CAA  CAB  CAC  121.48  3.000
 5AJ  H23  CAA  CAF  119.46  3.000
 5AJ  H23  CAA  CAB  119.08  3.000
 5AJ  CAF  CAA  CAB  121.46  3.000
 5AJ  H24  CAF  CAE  120.91  3.000
 5AJ  H24  CAF  CAA  121.11  3.000
 5AJ  CAE  CAF  CAA  117.98  3.000
 5AJ  NAG  CAE  CAF  130.32  3.000
 5AJ  CAF  CAE  CAD  119.72  3.000
 5AJ  NAG  CAE  CAD  109.95  3.000
 5AJ  CAE  NAG  CAH  105.30  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
 5AJ  CONST_01  N9   C4   N3   C2    180.00   0.0  0
 5AJ  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 5AJ  CONST_03  C5   C6   N1   C2      0.00   0.0  0
 5AJ  CONST_04  N7   C8   N9   C4      0.00   0.0  0
 5AJ  CONST_05  C8   N7   C5   C4      0.00   0.0  0
 5AJ  CONST_06  N1   C6   C5   C4      0.00   0.0  0
 5AJ  CONST_07  N1   C2   N3   C4      0.00   0.0  0
 5AJ  CONST_08  N9   C8   N7   C5      0.00   0.0  0
 5AJ  CONST_09  C8   N9   C4   C5      0.00   0.0  0
 5AJ  CONST_10  C8   N7   C5   C6    180.00   0.0  0
 5AJ  CONST_11  N9   C4   C5   C6    180.00   0.0  0
 5AJ  CONST_12  N3   C4   C5   C6      0.00   0.0  0
 5AJ  CONST_13  N3   C2   N1   C6      0.00   0.0  0
 5AJ  CONST_14  N7   C5   C4   N9      0.00   0.0  0
 5AJ  CONST_15  C8   N9   C4   N3    180.00   0.0  0
 5AJ  CONST_16  N7   C5   C4   N3    180.00   0.0  0
 5AJ  CONST_17  N7   C5   C6   N1    180.00   0.0  0
 5AJ  CONST_18  CAF  CAE  NAG  CAH   180.00   0.0  0
 5AJ  CONST_19  CAD  CAE  NAG  CAH     0.00   0.0  0
 5AJ  CONST_20  CAE  CAD  NAI  CAH     0.00   0.0  0
 5AJ  CONST_21  CAC  CAD  NAI  CAH   180.00   0.0  0
 5AJ  CONST_22  CAE  NAG  CAH  NAI     0.00   0.0  0
 5AJ  CONST_23  NAG  CAE  CAD  NAI     0.00   0.0  0
 5AJ  CONST_24  CAF  CAE  CAD  NAI   180.00   0.0  0
 5AJ  CONST_25  CAB  CAC  CAD  NAI   180.00   0.0  0
 5AJ  CONST_26  CAA  CAF  CAE  CAD     0.00   0.0  0
 5AJ  CONST_27  NAG  CAH  NAI  CAD     0.00   0.0  0
 5AJ  CONST_28  CAA  CAB  CAC  CAD     0.00   0.0  0
 5AJ  CONST_29  NAG  CAE  CAD  CAC   180.00   0.0  0
 5AJ  CONST_30  CAF  CAE  CAD  CAC     0.00   0.0  0
 5AJ  CONST_31  CAF  CAA  CAB  CAC     0.00   0.0  0
 5AJ  CONST_32  CAE  CAF  CAA  CAB     0.00   0.0  0
 5AJ  CONST_33  CAE  CAD  CAC  CAB     0.00   0.0  0
 5AJ  CONST_34  NAG  CAE  CAF  CAA   180.00   0.0  0
 5AJ  CONST_35  CAZ  N9   C4   C5    180.00   0.0  0
 5AJ  CONST_36  N7   C8   N9   CAZ   180.00   0.0  0
 5AJ  CONST_37  N3   C4   N9   CAZ     0.00   0.0  0
 5AJ  CONST_38  N6   C6   N1   C2    180.00   0.0  0
 5AJ  CONST_39  SAP  C8   N9   C4    180.00   0.0  0
 5AJ  CONST_40  N6   C6   C5   C4    180.00   0.0  0
 5AJ  CONST_41  SAP  C8   N7   C5    180.00   0.0  0
 5AJ  CONST_42  SAP  C8   N9   CAZ     0.00   0.0  0
 5AJ  CONST_43  N7   C5   C6   N6      0.00   0.0  0
 5AJ  CONST_44  CAE  NAG  CAH  CAJ   180.00   0.0  0
 5AJ  CONST_45  CAD  NAI  CAH  CAJ   180.00   0.0  0
 5AJ  CONST_46  H1   C2   N3   C4    180.00   0.0  0
 5AJ  CONST_47  H21  CAC  CAD  NAI     0.00   0.0  0
 5AJ  CONST_48  H24  CAF  CAE  CAD   180.00   0.0  0
 5AJ  CONST_49  H22  CAB  CAC  CAD   180.00   0.0  0
 5AJ  CONST_50  H20  NAI  CAD  CAC     0.00   0.0  0
 5AJ  CONST_51  H23  CAA  CAB  CAC   180.00   0.0  0
 5AJ  CONST_52  H11  N6   C6   C5      0.00   0.0  0
 5AJ  CONST_53  H12  N6   C6   C5    180.00   0.0  0
 5AJ  CONST_54  CAK  NAL  CAM  CAO   180.00   0.0  0
 5AJ  CONST_55  CAK  NAL  CAM  OAN     0.00   0.0  0
 5AJ  CONST_56  H15  NAL  CAM  CAO     0.00   0.0  0
 5AJ  Var_01    NAG  CAH  CAJ  CAK   -49.87  30.0  2
 5AJ  Var_02    CBC  CBE  NBF  NBG    76.64  30.0  1
 5AJ  Var_03    CAM  CAO  SAP  C8   -175.40  30.0  1
 5AJ  Var_04    CAH  CAJ  CAK  NAL   178.37  30.0  1
 5AJ  Var_05    OAN  CAM  CAO  SAP    -1.24  30.0  1
 5AJ  Var_06    CAJ  CAK  NAL  CAM  -179.31  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
 5AJ  chir_01  CBC  CBE  CBB  OBD  positiv
 5AJ  chir_02  CBB  OBI  CBA  CBC  negativ
 5AJ  chir_03  CBA  OBJ  CAZ  CBB  negativ
 5AJ  chir_04  CAZ  OBD  N9   CBA  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
 5AJ  plan-1  C2   0.020
 5AJ  plan-1  C4   0.020
 5AJ  plan-1  C5   0.020
 5AJ  plan-1  C6   0.020
 5AJ  plan-1  N9   0.020
 5AJ  plan-1  CAZ  0.020
 5AJ  plan-1  N3   0.020
 5AJ  plan-1  N1   0.020
 5AJ  plan-1  N6   0.020
 5AJ  plan-1  N7   0.020
 5AJ  plan-1  C8   0.020
 5AJ  plan-1  SAP  0.020
 5AJ  plan-1  H1   0.020
 5AJ  plan-2  CAJ  0.020
 5AJ  plan-2  CAH  0.020
 5AJ  plan-2  NAI  0.020
 5AJ  plan-2  CAD  0.020
 5AJ  plan-2  CAC  0.020
 5AJ  plan-2  CAB  0.020
 5AJ  plan-2  CAA  0.020
 5AJ  plan-2  CAF  0.020
 5AJ  plan-2  CAE  0.020
 5AJ  plan-2  NAG  0.020
 5AJ  plan-2  H20  0.020
 5AJ  plan-2  H21  0.020
 5AJ  plan-2  H22  0.020
 5AJ  plan-2  H23  0.020
 5AJ  plan-2  H24  0.020
 5AJ  plan-3  C6   0.020
 5AJ  plan-3  N6   0.020
 5AJ  plan-3  H11  0.020
 5AJ  plan-3  H12  0.020
 5AJ  plan-4  CAO  0.020
 5AJ  plan-4  CAM  0.020
 5AJ  plan-4  OAN  0.020
 5AJ  plan-4  NAL  0.020
 5AJ  plan-4  CAK  0.020
 5AJ  plan-4  H15  0.020
 5AJ  plan-5  NBH  0.020
 5AJ  plan-5  NBG  0.020
 5AJ  plan-5  NBF  0.020
 5AJ  plan-5  CBE  0.020

