JR2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | NAA | sing | 1.38Å | 1.33Å | |
| N3 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | NAJ | sing | 1.37Å | 1.35Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | CAC | sing | 1.46Å | 1.35Å | Aromatic |
| C6 | NAO | sing | 1.38Å | 1.35Å | |
| CAB | CAC | doub | 1.34Å | 1.35Å | Aromatic |
| CAB | NAJ | sing | 1.37Å | 1.34Å | Aromatic |
| CAD | CAE | sing | 1.54Å | 1.50Å | |
| CAD | CAF | sing | 1.54Å | 1.55Å | |
| CAE | CAG | sing | 1.54Å | 1.53Å | |
| CAF | NAO | sing | 1.49Å | 1.47Å | |
| CAG | NAO | sing | 1.49Å | 1.45Å | |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAB | sing | 0.97Å | 1.00Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.09Å | 1.10Å | |
| CAD | HADA | sing | 1.09Å | 1.10Å | |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAE | HAEA | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| NAJ | HNAJ | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.5° | 121.0° |
| N1 | C2 | N3 | 120.8° | 122.5° |
| N1 | C2 | NAA | 120.0° | 118.7° |
| N1 | C6 | C5 | 118.7° | 118.4° |
| N1 | C6 | NAO | 116.9° | 120.8° |
| N3 | C2 | NAA | 119.2° | 118.8° |
| C2 | N3 | C4 | 121.3° | 120.7° |
| C2 | NAA | HNAA | 109.5° | 120.0° |
| C2 | NAA | HNAB | 109.5° | 120.0° |
| N3 | C4 | C5 | 120.5° | 118.6° |
| N3 | C4 | NAJ | 131.7° | 134.2° |
| C5 | C4 | NAJ | 107.6° | 107.1° |
| C4 | C5 | C6 | 117.0° | 118.8° |
| C4 | C5 | CAC | 106.0° | 106.2° |
| C4 | NAJ | CAB | 107.9° | 110.1° |
| C4 | NAJ | HNAJ | 126.1° | 125.0° |
| C6 | C5 | CAC | 137.0° | 134.9° |
| C5 | C6 | NAO | 124.3° | 120.8° |
| C5 | CAC | CAB | 108.8° | 106.8° |
| C5 | CAC | HAC | 125.6° | 126.6° |
| C6 | NAO | CAF | 122.7° | 111.0° |
| C6 | NAO | CAG | 125.1° | 111.0° |
| CAC | CAB | NAJ | 109.7° | 109.7° |
| CAC | CAB | HAB | 125.2° | 125.1° |
| CAB | CAC | HAC | 125.6° | 126.6° |
| NAJ | CAB | HAB | 125.2° | 125.2° |
| CAB | NAJ | HNAJ | 126.0° | 124.9° |
| CAE | CAD | CAF | 103.9° | 105.1° |
| CAD | CAE | CAG | 103.0° | 105.0° |
| CAE | CAD | HAD | 110.9° | 110.3° |
| CAE | CAD | HADA | 110.9° | 110.3° |
| CAD | CAE | HAE | 111.1° | 110.3° |
| CAD | CAE | HAEA | 111.1° | 110.3° |
| CAD | CAF | NAO | 101.1° | 104.6° |
| CAF | CAD | HAD | 110.8° | 110.3° |
| CAF | CAD | HADA | 110.8° | 110.3° |
| CAD | CAF | HAF | 111.5° | 110.4° |
| CAD | CAF | HAFA | 111.5° | 110.4° |
| CAE | CAG | NAO | 104.9° | 104.6° |
| CAG | CAE | HAE | 111.1° | 110.3° |
| CAG | CAE | HAEA | 111.1° | 110.3° |
| CAE | CAG | HAG | 110.6° | 110.4° |
| CAE | CAG | HAGA | 110.6° | 110.4° |
| CAF | NAO | CAG | 112.2° | 104.2° |
| NAO | CAF | HAF | 111.5° | 110.4° |
| NAO | CAF | HAFA | 111.5° | 110.4° |
| NAO | CAG | HAG | 110.6° | 110.4° |
| NAO | CAG | HAGA | 110.6° | 110.4° |
| HNAA | NAA | HNAB | 109.5° | 120.0° |
| HAD | CAD | HADA | 109.5° | 110.4° |
| HAE | CAE | HAEA | 109.5° | 110.4° |
| HAF | CAF | HAFA | 109.5° | 110.5° |
| HAG | CAG | HAGA | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAA | 179.6° | 179.9° |
| N1 | C2 | N3 | C4 | 1.2° | 0.1° |
| C2 | N1 | C6 | C5 | 3.1° | 0.1° |
| C2 | N1 | C6 | NAO | 177.0° | 180.0° |
| N1 | C2 | NAA | HNAA | 0.0° | 0.0° |
| N1 | C2 | NAA | HNAB | 120.0° | 179.9° |
| C6 | N1 | C2 | N3 | 2.4° | 0.1° |
| C6 | N1 | C2 | NAA | 178.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| N1 | C6 | C5 | NAO | 180.0° | 179.9° |
| N1 | C6 | C5 | CAC | 179.7° | 180.0° |
| N1 | C6 | NAO | CAF | 2.1° | 0.0° |
| N1 | C6 | NAO | CAG | 179.3° | 115.4° |
| C2 | N3 | C4 | C5 | 4.0° | 0.0° |
| C2 | N3 | C4 | NAJ | 178.9° | 179.9° |
| N3 | C2 | NAA | HNAA | 179.6° | 179.9° |
| N3 | C2 | NAA | HNAB | 59.6° | 0.0° |
| NAA | C2 | N3 | C4 | 178.4° | 180.0° |
| C2 | NAA | HNAA | HNAB | 120.0° | 179.9° |
| N3 | C4 | C5 | NAJ | 176.1° | 180.0° |
| N3 | C4 | C5 | C6 | 3.1° | 0.0° |
| N3 | C4 | C5 | CAC | 176.9° | 180.0° |
| N3 | C4 | NAJ | CAB | 176.9° | 180.0° |
| N3 | C4 | NAJ | HNAJ | 3.0° | 0.1° |
| C4 | C5 | C6 | CAC | 180.0° | 180.0° |
| C4 | C5 | C6 | NAO | 179.7° | 180.0° |
| C4 | C5 | CAC | CAB | 0.2° | 0.0° |
| C5 | C4 | NAJ | CAB | 1.5° | 0.1° |
| C4 | C5 | CAC | HAC | 179.8° | 180.0° |
| C5 | C4 | NAJ | HNAJ | 178.5° | 179.9° |
| NAJ | C4 | C5 | C6 | 179.2° | 179.9° |
| NAJ | C4 | C5 | CAC | 0.8° | 0.0° |
| C4 | NAJ | CAB | CAC | 1.6° | 0.1° |
| C4 | NAJ | CAB | HNAJ | 180.0° | 179.9° |
| C4 | NAJ | CAB | HAB | 178.4° | 180.0° |
| C6 | C5 | CAC | CAB | 179.8° | 180.0° |
| C5 | C6 | NAO | CAF | 178.0° | 180.0° |
| C5 | C6 | NAO | CAG | 0.7° | 64.5° |
| C6 | C5 | CAC | HAC | 0.2° | 0.1° |
| CAC | C5 | C6 | NAO | 0.3° | 0.0° |
| C5 | CAC | CAB | HAC | 180.0° | 180.0° |
| C5 | CAC | CAB | NAJ | 1.1° | 0.1° |
| C5 | CAC | CAB | HAB | 178.9° | 180.0° |
| C6 | NAO | CAF | CAD | 159.3° | 159.0° |
| C6 | NAO | CAG | CAE | 177.6° | 159.1° |
| C6 | NAO | CAF | CAG | 178.8° | 119.5° |
| C6 | NAO | CAF | HAF | 40.6° | 40.3° |
| C6 | NAO | CAF | HAFA | 82.1° | 82.2° |
| C6 | NAO | CAG | HAG | 58.4° | 82.2° |
| C6 | NAO | CAG | HAGA | 63.1° | 40.3° |
| CAC | CAB | NAJ | HAB | 180.0° | 179.9° |
| CAC | CAB | NAJ | HNAJ | 178.3° | 179.9° |
| NAJ | CAB | CAC | HAC | 178.9° | 180.0° |
| CAE | CAD | CAF | HAD | 119.1° | 118.8° |
| CAE | CAD | CAF | HADA | 119.1° | 118.9° |
| CAD | CAE | CAG | HAE | 119.0° | 118.9° |
| CAD | CAE | CAG | HAEA | 118.9° | 118.9° |
| CAE | CAD | CAF | NAO | 35.4° | 23.9° |
| CAD | CAE | CAG | NAO | 26.1° | 23.8° |
| CAE | CAD | HAD | HADA | 122.6° | 122.1° |
| CAD | CAE | HAE | HAEA | 123.0° | 122.2° |
| CAE | CAD | CAF | HAF | 154.0° | 94.9° |
| CAE | CAD | CAF | HAFA | 83.2° | 142.6° |
| CAD | CAE | CAG | HAG | 145.3° | 142.6° |
| CAD | CAE | CAG | HAGA | 93.2° | 94.9° |
| CAF | CAD | CAE | CAG | 38.1° | 0.0° |
| CAD | CAF | NAO | HAF | 118.6° | 118.8° |
| CAD | CAF | NAO | HAFA | 118.6° | 118.8° |
| CAD | CAF | NAO | CAG | 19.5° | 39.5° |
| CAF | CAD | HAD | HADA | 122.6° | 122.2° |
| CAF | CAD | CAE | HAE | 80.8° | 118.9° |
| CAF | CAD | CAE | HAEA | 157.1° | 118.9° |
| CAD | CAF | HAF | HAFA | 123.9° | 122.4° |
| CAE | CAG | NAO | CAF | 3.6° | 39.5° |
| CAE | CAG | NAO | HAG | 119.3° | 118.8° |
| CAE | CAG | NAO | HAGA | 119.3° | 118.7° |
| CAG | CAE | CAD | HAD | 81.0° | 118.9° |
| CAG | CAE | CAD | HADA | 157.2° | 118.9° |
| CAG | CAE | HAE | HAEA | 123.0° | 122.2° |
| CAE | CAG | HAG | HAGA | 122.1° | 122.4° |
| NAO | CAF | CAD | HAD | 83.7° | 142.7° |
| NAO | CAF | CAD | HADA | 154.5° | 95.0° |
| NAO | CAF | HAF | HAFA | 123.9° | 122.4° |
| CAF | NAO | CAG | HAG | 122.9° | 158.3° |
| CAF | NAO | CAG | HAGA | 115.7° | 79.3° |
| NAO | CAG | CAE | HAE | 92.9° | 95.0° |
| NAO | CAG | CAE | HAEA | 145.0° | 142.7° |
| CAG | NAO | CAF | HAF | 138.2° | 79.2° |
| CAG | NAO | CAF | HAFA | 99.1° | 158.3° |
| NAO | CAG | HAG | HAGA | 122.1° | 122.4° |
| HAB | CAB | CAC | HAC | 1.1° | 0.1° |
| HAB | CAB | NAJ | HNAJ | 1.7° | 0.1° |
| HAD | CAD | CAE | HAE | 160.1° | 122.3° |
| HAD | CAD | CAE | HAEA | 38.0° | 0.0° |
| HAD | CAD | CAF | HAF | 34.9° | 23.9° |
| HAD | CAD | CAF | HAFA | 157.6° | 98.5° |
| HADA | CAD | CAE | HAE | 38.3° | 0.1° |
| HADA | CAD | CAE | HAEA | 83.8° | 122.2° |
| HADA | CAD | CAF | HAF | 86.9° | 146.2° |
| HADA | CAD | CAF | HAFA | 35.9° | 23.7° |
| HAE | CAE | CAG | HAG | 26.4° | 23.7° |
| HAE | CAE | CAG | HAGA | 147.8° | 146.2° |
| HAEA | CAE | CAG | HAG | 95.7° | 98.5° |
| HAEA | CAE | CAG | HAGA | 25.7° | 24.0° |
