# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 06:36:32 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino]-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
#
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
 0QJ  0QJ  5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(methyl)amino]-5'-deoxyadenosine  ligand  73  37  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0QJ
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
 0QJ  C2   C  CR16  0   0.042    6.7733   2.6957  -1.2068
 0QJ  C4   C  CR56  0   0.488    5.3232   1.2476  -0.4176
 0QJ  C5   C  CR56  0  -0.009    5.0149   2.0592   0.6647
 0QJ  C6   C  CR6   0   0.451    5.7025   3.2837   0.7422
 0QJ  C8   C  CR15  0   0.084    3.7955   0.3451   0.8660
 0QJ  CBA  C  CH3   0  -0.632  -10.1784   2.7960  -1.5036
 0QJ  CBB  C  CH3   0  -0.630  -10.5914   2.2623   0.9073
 0QJ  CBC  C  CH3   0  -0.665  -10.9991   0.5487  -0.8449
 0QJ  CAY  C  CR6   0   0.180   -8.6357   1.2653  -0.2720
 0QJ  CBD  C  CR16  0  -0.328   -8.2160  -0.0542  -0.3914
 0QJ  CBE  C  CR16  0  -0.303   -6.8867  -0.4392  -0.2397
 0QJ  CAX  C  CR16  0  -0.300   -7.6443   2.2065   0.0172
 0QJ  CAW  C  CR16  0  -0.342   -6.3199   1.8475   0.1714
 0QJ  CAV  C  CR6   0   0.356   -5.9122   0.5149   0.0436
 0QJ  NAU  N  NH1   0  -0.791   -4.5509   0.2610   0.1996
 0QJ  CAT  C  C     0   0.738   -3.8915  -0.9429   0.2006
 0QJ  OBF  O  O     0  -0.523   -4.4512  -2.0248   0.0908
 0QJ  NAS  N  NH1   0  -0.691   -2.5508  -0.8191   0.3606
 0QJ  CAR  C  CH2   0  -0.238   -1.6605  -1.9559   0.2774
 0QJ  CAQ  C  CH2   0  -0.477   -0.3044  -1.6031   0.8681
 0QJ  CAP  C  CH2   0  -0.267    0.6756  -2.7615   0.7432
 0QJ  NAN  N  NT    0  -0.418    1.9673  -2.4525   1.3333
 0QJ  CAO  C  CH3   0  -0.533    1.9392  -2.5581   2.7778
 0QJ  CAM  C  CH2   0  -0.290    3.0643  -3.2233   0.7902
 0QJ  CAL  C  CH1   0  -0.054    3.3327  -2.9816  -0.6960
 0QJ  OBG  O  O2    0  -0.483    3.2426  -1.6019  -1.0561
 0QJ  CAJ  C  CH1   0  -0.002    4.7496  -3.3878  -1.0669
 0QJ  OAK  O  OH1   0  -0.669    4.8031  -3.6526  -2.4433
 0QJ  CAH  C  CH1   0  -0.057    5.5154  -2.1025  -0.7276
 0QJ  OAI  O  OH1   0  -0.653    6.7081  -1.9360  -1.4359
 0QJ  CAG  C  CH1   0   0.226    4.5048  -1.0202  -1.1340
 0QJ  N9   N  NR5   0  -0.543    4.5332   0.1462  -0.2703
 0QJ  N7   N  N     0  -0.457    4.0565   1.4786   1.4528
 0QJ  N3   N  N     0  -0.465    6.1978   1.5201  -1.3849
 0QJ  N1   N  N     0  -0.474    6.5847   3.5705  -0.2210
 0QJ  N6   N  NH2   0  -0.817    5.4961   4.1652   1.7238
 0QJ  H1   H  HCR6  0   0.251    7.4969   2.9922  -1.9591
 0QJ  H2   H  HCR5  0   0.318    3.0564  -0.3800   1.1862
 0QJ  H3   H  HCH3  0   0.227   -9.7963   2.4403  -2.4621
 0QJ  H4   H  HCH3  0   0.226  -11.2163   3.1019  -1.6491
 0QJ  H5   H  HCH3  0   0.226   -9.6136   3.6870  -1.2274
 0QJ  H6   H  HCH3  0   0.224  -11.6303   2.5882   0.8197
 0QJ  H7   H  HCH3  0   0.227  -10.5426   1.5058   1.6924
 0QJ  H8   H  HCH3  0   0.226  -10.0048   3.1221   1.2346
 0QJ  H9   H  HCH3  0   0.229  -10.6964   0.1098  -1.7977
 0QJ  H10  H  HCH3  0   0.229  -11.0238  -0.2483  -0.0993
 0QJ  H11  H  HCH3  0   0.235  -12.0207   0.9143  -0.9628
 0QJ  H13  H  HCR6  0   0.271   -6.6300  -1.4801  -0.3468
 0QJ  H14  H  HCR6  0   0.245   -7.8987   3.2541   0.1264
 0QJ  H15  H  HCR6  0   0.261   -5.5858   2.6149   0.3909
 0QJ  H16  H  HNH1  0   0.406   -3.9908   1.0834   0.3632
 0QJ  H17  H  HNH1  0   0.394   -2.1297   0.0898   0.2456
 0QJ  H18  H  HCH2  0   0.238   -2.0957  -2.7894   0.8300
 0QJ  H19  H  HCH2  0   0.224   -1.5412  -2.2890  -0.7603
 0QJ  H20  H  HCH2  0   0.233    0.1191  -0.7369   0.3508
 0QJ  H21  H  HCH2  0   0.235   -0.4407  -1.3159   1.9135
 0QJ  H22  H  HCH2  0   0.201    0.2431  -3.6745   1.1860
 0QJ  H23  H  HCH2  0   0.243    0.8051  -2.9771  -0.3183
 0QJ  H25  H  HCH3  0   0.204    1.7411  -3.5816   3.1318
 0QJ  H26  H  HCH3  0   0.236    2.8959  -2.2405   3.1956
 0QJ  H27  H  HCH3  0   0.239    1.1705  -1.9096   3.1961
 0QJ  H28  H  HCH2  0   0.237    3.9552  -2.9618   1.3697
 0QJ  H29  H  HCH2  0   0.226    2.9310  -4.3109   0.9203
 0QJ  H30  H  HCH1  0   0.268    2.6041  -3.5203  -1.3059
 0QJ  H31  H  HCH1  0   0.248    5.0994  -4.2417  -0.4710
 0QJ  H32  H  HOH1  0   0.449    5.7143  -3.5287  -2.7345
 0QJ  H33  H  HCH1  0   0.253    5.6826  -2.0533   0.3547
 0QJ  H34  H  HOH1  0   0.469    7.4105  -2.4047  -0.9741
 0QJ  H35  H  HCH1  0   0.263    4.7170  -0.6645  -2.1481
 0QJ  H36  H  HNH2  0   0.410    4.9056   3.9387   2.5045
 0QJ  H37  H  HNH2  0   0.402    6.0565   4.9979   1.7791
 0QJ  H12  H  HCR6  0   0.248   -8.9322  -0.8353  -0.6094
 0QJ  CAZ  C  CT    0  -0.168  -10.0870   1.7033  -0.4301

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
 0QJ  CBB  CAZ  single    1.535  0.020  1.535
 0QJ  CBC  CAZ  single    1.529  0.020  1.529
 0QJ  CAZ  CBA  single    1.535  0.020  1.535
 0QJ  CAZ  CAY  single    1.524  0.020  1.524
 0QJ  CAY  CAX  aromatic  1.397  0.020  1.397
 0QJ  CAY  CBD  aromatic  1.390  0.020  1.390
 0QJ  CAX  CAW  aromatic  1.381  0.020  1.381
 0QJ  CBD  CBE  aromatic  1.392  0.020  1.392
 0QJ  CAW  CAV  aromatic  1.399  0.020  1.399
 0QJ  CBE  CAV  aromatic  1.393  0.020  1.393
 0QJ  CAV  NAU  single    1.394  0.020  1.394
 0QJ  NAU  CAT  single    1.373  0.020  1.373
 0QJ  CAT  OBF  double    1.223  0.020  1.223
 0QJ  CAT  NAS  single    1.356  0.020  1.356
 0QJ  NAS  CAR  single    1.446  0.020  1.446
 0QJ  CAR  CAQ  single    1.521  0.020  1.521
 0QJ  CAQ  CAP  single    1.522  0.020  1.522
 0QJ  CAO  NAN  single    1.449  0.020  1.449
 0QJ  CAP  NAN  single    1.453  0.020  1.453
 0QJ  NAN  CAM  single    1.447  0.020  1.447
 0QJ  CAM  CAL  single    1.529  0.020  1.529
 0QJ  CAL  OBG  single    1.429  0.020  1.429
 0QJ  CAL  CAJ  single    1.520  0.020  1.520
 0QJ  OBG  CAG  single    1.392  0.020  1.392
 0QJ  CAJ  OAK  single    1.403  0.020  1.403
 0QJ  CAJ  CAH  single    1.534  0.020  1.534
 0QJ  CAG  N9   single    1.452  0.020  1.452
 0QJ  CAG  CAH  single    1.536  0.020  1.536
 0QJ  N9   C4   aromatic  1.363  0.020  1.363
 0QJ  N9   C8   aromatic  1.369  0.020  1.369
 0QJ  N3   C4   aromatic  1.332  0.020  1.332
 0QJ  N3   C2   aromatic  1.321  0.020  1.321
 0QJ  C4   C5   aromatic  1.387  0.020  1.387
 0QJ  C8   N7   aromatic  1.303  0.020  1.303
 0QJ  C2   N1   aromatic  1.331  0.020  1.331
 0QJ  N7   C5   aromatic  1.370  0.020  1.370
 0QJ  C5   C6   aromatic  1.406  0.020  1.406
 0QJ  N1   C6   aromatic  1.337  0.020  1.337
 0QJ  C6   N6   single    1.335  0.020  1.335
 0QJ  CAH  OAI  single    1.397  0.020  1.397
 0QJ  C2   H1   single    0.930  0.020  1.080
 0QJ  C8   H2   single    0.930  0.020  1.080
 0QJ  CBA  H3   single    0.970  0.020  1.090
 0QJ  CBA  H4   single    0.970  0.020  1.090
 0QJ  CBA  H5   single    0.970  0.020  1.090
 0QJ  CBB  H6   single    0.970  0.020  1.090
 0QJ  CBB  H7   single    0.970  0.020  1.090
 0QJ  CBB  H8   single    0.970  0.020  1.090
 0QJ  CBC  H9   single    0.970  0.020  1.090
 0QJ  CBC  H10  single    0.970  0.020  1.090
 0QJ  CBC  H11  single    0.970  0.020  1.090
 0QJ  CBD  H12  single    0.930  0.020  1.080
 0QJ  CBE  H13  single    0.930  0.020  1.080
 0QJ  CAX  H14  single    0.930  0.020  1.080
 0QJ  CAW  H15  single    0.930  0.020  1.080
 0QJ  NAU  H16  single    0.860  0.020  1.020
 0QJ  NAS  H17  single    0.860  0.020  1.020
 0QJ  CAR  H18  single    0.970  0.020  1.090
 0QJ  CAR  H19  single    0.970  0.020  1.090
 0QJ  CAQ  H20  single    0.970  0.020  1.090
 0QJ  CAQ  H21  single    0.970  0.020  1.090
 0QJ  CAP  H22  single    0.970  0.020  1.090
 0QJ  CAP  H23  single    0.970  0.020  1.090
 0QJ  CAO  H25  single    0.970  0.020  1.090
 0QJ  CAO  H26  single    0.970  0.020  1.090
 0QJ  CAO  H27  single    0.970  0.020  1.090
 0QJ  CAM  H28  single    0.970  0.020  1.090
 0QJ  CAM  H29  single    0.970  0.020  1.090
 0QJ  CAL  H30  single    0.970  0.020  1.090
 0QJ  CAJ  H31  single    0.970  0.020  1.090
 0QJ  OAK  H32  single    0.850  0.020  0.980
 0QJ  CAH  H33  single    0.970  0.020  1.090
 0QJ  OAI  H34  single    0.850  0.020  0.980
 0QJ  CAG  H35  single    0.970  0.020  1.090
 0QJ  N6   H36  single    0.860  0.020  1.020
 0QJ  N6   H37  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
 0QJ  H1   C2   N1   115.35  3.000
 0QJ  H1   C2   N3   116.12  3.000
 0QJ  N1   C2   N3   128.52  3.000
 0QJ  N3   C4   N9   128.61  3.000
 0QJ  N3   C4   C5   126.35  3.000
 0QJ  N9   C4   C5   105.04  3.000
 0QJ  N7   C5   C6   132.79  3.000
 0QJ  C6   C5   C4   116.33  3.000
 0QJ  N7   C5   C4   110.87  3.000
 0QJ  N6   C6   N1   119.33  3.000
 0QJ  N6   C6   C5   122.66  3.000
 0QJ  N1   C6   C5   118.01  3.000
 0QJ  H2   C8   N7   125.85  3.000
 0QJ  H2   C8   N9   121.02  3.000
 0QJ  N7   C8   N9   113.10  3.000
 0QJ  H5   CBA  H4   107.29  3.000
 0QJ  H5   CBA  H3   107.91  3.000
 0QJ  H4   CBA  H3   107.88  3.000
 0QJ  H5   CBA  CAZ  111.95  3.000
 0QJ  H4   CBA  CAZ  110.45  3.000
 0QJ  H3   CBA  CAZ  111.19  3.000
 0QJ  H8   CBB  H7   107.84  3.000
 0QJ  H8   CBB  H6   107.47  3.000
 0QJ  H7   CBB  H6   107.88  3.000
 0QJ  H8   CBB  CAZ  111.82  3.000
 0QJ  H7   CBB  CAZ  111.08  3.000
 0QJ  H6   CBB  CAZ  110.57  3.000
 0QJ  H11  CBC  H10  107.29  3.000
 0QJ  H11  CBC  H9   107.45  3.000
 0QJ  H10  CBC  H9   107.98  3.000
 0QJ  H11  CBC  CAZ  109.56  3.000
 0QJ  H10  CBC  CAZ  112.31  3.000
 0QJ  H9   CBC  CAZ  112.02  3.000
 0QJ  CAX  CAY  CBD  116.30  3.000
 0QJ  CBD  CAY  CAZ  123.47  3.000
 0QJ  CAX  CAY  CAZ  120.23  3.000
 0QJ  H12  CBD  CBE  117.02  3.000
 0QJ  H12  CBD  CAY  120.19  3.000
 0QJ  CBE  CBD  CAY  122.79  3.000
 0QJ  H13  CBE  CAV  121.01  3.000
 0QJ  H13  CBE  CBD  118.94  3.000
 0QJ  CAV  CBE  CBD  120.05  3.000
 0QJ  H14  CAX  CAW  117.73  3.000
 0QJ  H14  CAX  CAY  120.37  3.000
 0QJ  CAW  CAX  CAY  121.90  3.000
 0QJ  H15  CAW  CAV  119.67  3.000
 0QJ  H15  CAW  CAX  119.21  3.000
 0QJ  CAV  CAW  CAX  121.12  3.000
 0QJ  NAU  CAV  CAW  116.61  3.000
 0QJ  NAU  CAV  CBE  125.55  3.000
 0QJ  CAW  CAV  CBE  117.84  3.000
 0QJ  H16  NAU  CAT  116.64  3.000
 0QJ  H16  NAU  CAV  114.34  3.000
 0QJ  CAT  NAU  CAV  128.99  3.000
 0QJ  NAS  CAT  OBF  122.94  3.000
 0QJ  NAS  CAT  NAU  113.27  3.000
 0QJ  OBF  CAT  NAU  123.78  3.000
 0QJ  H17  NAS  CAR  116.41  3.000
 0QJ  H17  NAS  CAT  118.80  3.000
 0QJ  CAR  NAS  CAT  122.02  3.000
 0QJ  H19  CAR  H18  106.90  3.000
 0QJ  H19  CAR  CAQ  109.95  3.000
 0QJ  H18  CAR  CAQ  109.66  3.000
 0QJ  H19  CAR  NAS  111.11  3.000
 0QJ  H18  CAR  NAS  109.02  3.000
 0QJ  CAQ  CAR  NAS  110.14  3.000
 0QJ  H21  CAQ  H20  107.01  3.000
 0QJ  H21  CAQ  CAP  111.02  3.000
 0QJ  H20  CAQ  CAP  108.33  3.000
 0QJ  H21  CAQ  CAR  108.75  3.000
 0QJ  H20  CAQ  CAR  110.19  3.000
 0QJ  CAP  CAQ  CAR  111.45  3.000
 0QJ  H23  CAP  H22  105.88  3.000
 0QJ  H23  CAP  NAN  109.37  3.000
 0QJ  H22  CAP  NAN  111.19  3.000
 0QJ  H23  CAP  CAQ  107.86  3.000
 0QJ  H22  CAP  CAQ  110.15  3.000
 0QJ  NAN  CAP  CAQ  112.15  3.000
 0QJ  CAM  NAN  CAO  110.50  3.000
 0QJ  CAM  NAN  CAP  114.10  3.000
 0QJ  CAO  NAN  CAP  111.85  3.000
 0QJ  H27  CAO  H26  107.36  3.000
 0QJ  H27  CAO  H25  107.64  3.000
 0QJ  H26  CAO  H25  107.77  3.000
 0QJ  H27  CAO  NAN  110.68  3.000
 0QJ  H26  CAO  NAN  110.09  3.000
 0QJ  H25  CAO  NAN  113.07  3.000
 0QJ  H29  CAM  H28  105.75  3.000
 0QJ  H29  CAM  CAL  106.95  3.000
 0QJ  H28  CAM  CAL  109.50  3.000
 0QJ  H29  CAM  NAN  112.91  3.000
 0QJ  H28  CAM  NAN  106.93  3.000
 0QJ  CAL  CAM  NAN  114.44  3.000
 0QJ  H30  CAL  CAJ  110.72  3.000
 0QJ  H30  CAL  OBG  107.07  3.000
 0QJ  CAJ  CAL  OBG  104.79  3.000
 0QJ  H30  CAL  CAM  110.34  3.000
 0QJ  CAJ  CAL  CAM  111.01  3.000
 0QJ  OBG  CAL  CAM  112.73  3.000
 0QJ  CAG  OBG  CAL  111.13  3.000
 0QJ  H31  CAJ  CAH  111.86  3.000
 0QJ  H31  CAJ  OAK  111.93  3.000
 0QJ  CAH  CAJ  OAK  110.87  3.000
 0QJ  H31  CAJ  CAL  111.85  3.000
 0QJ  CAH  CAJ  CAL  100.80  3.000
 0QJ  OAK  CAJ  CAL  108.99  3.000
 0QJ  H32  OAK  CAJ  107.94  3.000
 0QJ  H33  CAH  CAG  109.27  3.000
 0QJ  H33  CAH  OAI  111.41  3.000
 0QJ  CAG  CAH  OAI  110.10  3.000
 0QJ  H33  CAH  CAJ  109.40  3.000
 0QJ  OAI  CAH  CAJ  114.45  3.000
 0QJ  CAG  CAH  CAJ  101.74  3.000
 0QJ  H34  OAI  CAH  108.77  3.000
 0QJ  H35  CAG  N9   106.62  3.000
 0QJ  H35  CAG  CAH  110.27  3.000
 0QJ  N9   CAG  CAH  113.33  3.000
 0QJ  H35  CAG  OBG  111.30  3.000
 0QJ  CAH  CAG  OBG  106.70  3.000
 0QJ  N9   CAG  OBG  108.67  3.000
 0QJ  CAG  N9   C8   126.87  3.000
 0QJ  C8   N9   C4   106.52  3.000
 0QJ  CAG  N9   C4   126.60  3.000
 0QJ  C8   N7   C5   104.47  3.000
 0QJ  C4   N3   C2   111.72  3.000
 0QJ  C6   N1   C2   119.07  3.000
 0QJ  H37  N6   H36  118.14  3.000
 0QJ  H37  N6   C6   120.07  3.000
 0QJ  H36  N6   C6   120.88  3.000
 0QJ  CAY  CAZ  CBC  112.28  3.000
 0QJ  CAY  CAZ  CBB  109.10  3.000
 0QJ  CBC  CAZ  CBB  108.39  3.000
 0QJ  CAY  CAZ  CBA  109.50  3.000
 0QJ  CBC  CAZ  CBA  108.21  3.000
 0QJ  CBB  CAZ  CBA  109.31  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
 0QJ  CONST_01  N9   C4   N3   C2    180.00   0.0  0
 0QJ  CONST_02  C5   C4   N3   C2      0.00   0.0  0
 0QJ  CONST_03  C5   C6   N1   C2      0.00   0.0  0
 0QJ  CONST_04  N7   C8   N9   C4      0.00   0.0  0
 0QJ  CONST_05  N1   C2   N3   C4      0.00   0.0  0
 0QJ  CONST_06  C8   N7   C5   C4      0.00   0.0  0
 0QJ  CONST_07  N1   C6   C5   C4      0.00   0.0  0
 0QJ  CONST_08  C8   N9   C4   C5      0.00   0.0  0
 0QJ  CONST_09  N9   C8   N7   C5      0.00   0.0  0
 0QJ  CONST_10  N9   C4   C5   C6    180.00   0.0  0
 0QJ  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 0QJ  CONST_12  C8   N7   C5   C6    180.00   0.0  0
 0QJ  CONST_13  N3   C2   N1   C6      0.00   0.0  0
 0QJ  CONST_14  N3   C4   N9   C8    180.00   0.0  0
 0QJ  CONST_15  CAV  CAW  CAX  CAY     0.00   0.0  0
 0QJ  CONST_16  CAV  CBE  CBD  CAY     0.00   0.0  0
 0QJ  CONST_17  CAW  CAX  CAY  CBD     0.00   0.0  0
 0QJ  CONST_18  CAW  CAV  CBE  CBD     0.00   0.0  0
 0QJ  CONST_19  CAX  CAY  CBD  CBE     0.00   0.0  0
 0QJ  CONST_20  CAX  CAW  CAV  CBE     0.00   0.0  0
 0QJ  CONST_21  N7   C5   C4   N9      0.00   0.0  0
 0QJ  CONST_22  N3   C4   C5   N7    180.00   0.0  0
 0QJ  CONST_23  N1   C6   C5   N7    180.00   0.0  0
 0QJ  CONST_24  CAG  N9   C4   C5    180.00   0.0  0
 0QJ  CONST_25  N3   C4   N9   CAG     0.00   0.0  0
 0QJ  CONST_26  N7   C8   N9   CAG   180.00   0.0  0
 0QJ  CONST_27  N6   C6   N1   C2    180.00   0.0  0
 0QJ  CONST_28  N6   C6   C5   C4    180.00   0.0  0
 0QJ  CONST_29  CAW  CAX  CAY  CAZ   180.00   0.0  0
 0QJ  CONST_30  CBE  CBD  CAY  CAZ   180.00   0.0  0
 0QJ  CONST_31  NAU  CAV  CBE  CBD   180.00   0.0  0
 0QJ  CONST_32  NAU  CAV  CAW  CAX   180.00   0.0  0
 0QJ  CONST_33  N6   C6   C5   N7      0.00   0.0  0
 0QJ  CONST_34  H2   C8   N9   C4    180.00   0.0  0
 0QJ  CONST_35  H1   C2   N3   C4    180.00   0.0  0
 0QJ  CONST_36  H15  CAW  CAX  CAY   180.00   0.0  0
 0QJ  CONST_37  H13  CBE  CBD  CAY   180.00   0.0  0
 0QJ  CONST_38  H14  CAX  CAY  CBD   180.00   0.0  0
 0QJ  CONST_39  H12  CBD  CAY  CAX   180.00   0.0  0
 0QJ  CONST_40  CAT  NAU  CAV  CBE     0.00   0.0  0
 0QJ  CONST_41  CAT  NAU  CAV  CAW   180.00   0.0  0
 0QJ  CONST_42  H36  N6   C6   C5      0.00   0.0  0
 0QJ  CONST_43  H37  N6   C6   C5    180.00   0.0  0
 0QJ  CONST_44  H16  NAU  CAV  CBE   180.00   0.0  0
 0QJ  CONST_45  OBF  CAT  NAU  CAV     0.00   0.0  0
 0QJ  CONST_46  NAS  CAT  NAU  CAV   180.00   0.0  0
 0QJ  CONST_47  CAR  NAS  CAT  OBF     0.00   0.0  0
 0QJ  CONST_48  CAR  NAS  CAT  NAU   180.00   0.0  0
 0QJ  CONST_49  H17  NAS  CAT  OBF   180.00   0.0  0
 0QJ  Var_01    CAX  CAY  CAZ  CBA    55.55  30.0  2
 0QJ  Var_02    CAL  CAM  NAN  CAP    63.26  30.0  3
 0QJ  Var_03    H6   CBB  CAZ  CAY   179.75  30.0  3
 0QJ  Var_04    H9   CBC  CAZ  CAY   -59.82  30.0  3
 0QJ  Var_05    H3   CBA  CAZ  CAY    58.70  30.0  3
 0QJ  Var_06    CAQ  CAR  NAS  CAT  -164.28  30.0  3
 0QJ  Var_07    CAP  CAQ  CAR  NAS  -177.63  30.0  3
 0QJ  Var_08    NAN  CAP  CAQ  CAR  -178.56  30.0  3
 0QJ  Var_09    CAO  NAN  CAP  CAQ    77.98  30.0  3
 0QJ  Var_10    H25  CAO  NAN  CAP    64.11  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
 0QJ  chir_01  CAL  CAM  OBG  CAJ  negativ
 0QJ  chir_02  CAJ  OAK  CAL  CAH  positiv
 0QJ  chir_03  CAH  OAI  CAJ  CAG  positiv
 0QJ  chir_04  CAG  OBG  N9   CAH  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
 0QJ  plan-1  CAY  0.020
 0QJ  plan-1  CBD  0.020
 0QJ  plan-1  CBE  0.020
 0QJ  plan-1  CAX  0.020
 0QJ  plan-1  CAW  0.020
 0QJ  plan-1  CAV  0.020
 0QJ  plan-1  NAU  0.020
 0QJ  plan-1  H13  0.020
 0QJ  plan-1  H14  0.020
 0QJ  plan-1  H15  0.020
 0QJ  plan-1  H12  0.020
 0QJ  plan-1  CAZ  0.020
 0QJ  plan-2  C2   0.020
 0QJ  plan-2  C4   0.020
 0QJ  plan-2  C5   0.020
 0QJ  plan-2  C6   0.020
 0QJ  plan-2  C8   0.020
 0QJ  plan-2  CAG  0.020
 0QJ  plan-2  N9   0.020
 0QJ  plan-2  N7   0.020
 0QJ  plan-2  N3   0.020
 0QJ  plan-2  N1   0.020
 0QJ  plan-2  N6   0.020
 0QJ  plan-2  H1   0.020
 0QJ  plan-2  H2   0.020
 0QJ  plan-3  CAV  0.020
 0QJ  plan-3  NAU  0.020
 0QJ  plan-3  CAT  0.020
 0QJ  plan-3  OBF  0.020
 0QJ  plan-3  NAS  0.020
 0QJ  plan-3  CAR  0.020
 0QJ  plan-3  H16  0.020
 0QJ  plan-3  H17  0.020
 0QJ  plan-4  C6   0.020
 0QJ  plan-4  N6   0.020
 0QJ  plan-4  H36  0.020
 0QJ  plan-4  H37  0.020

