JXN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.33Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C8 | BR8 | sing | 1.89Å | 1.89Å | |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| N9 | CAE | sing | 1.46Å | 1.48Å | |
| CAE | CAA | sing | 1.53Å | 1.53Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAE | H5 | sing | 1.09Å | 1.10Å | |
| CAE | H6 | sing | 1.09Å | 1.10Å | |
| N6 | H7 | sing | 0.97Å | 1.00Å | |
| N6 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | N1 | 120.2° | 120.8° |
| N6 | C6 | C5 | 120.7° | 120.8° |
| C6 | N6 | H7 | 109.5° | 120.0° |
| C6 | N6 | H8 | 109.5° | 120.0° |
| N1 | C6 | C5 | 119.1° | 118.5° |
| C6 | N1 | C2 | 120.8° | 121.2° |
| C6 | C5 | N7 | 133.1° | 134.6° |
| C6 | C5 | C4 | 118.7° | 118.2° |
| N1 | C2 | N3 | 121.6° | 122.5° |
| N1 | C2 | H1 | 119.2° | 118.8° |
| C5 | N7 | C8 | 106.9° | 109.4° |
| N7 | C5 | C4 | 108.3° | 107.2° |
| N7 | C8 | BR8 | 125.2° | 125.0° |
| N7 | C8 | N9 | 110.3° | 110.0° |
| C5 | C4 | N3 | 118.8° | 119.1° |
| C5 | C4 | N9 | 106.1° | 106.0° |
| C2 | N3 | C4 | 121.0° | 120.6° |
| N3 | C2 | H1 | 119.2° | 118.7° |
| BR8 | C8 | N9 | 124.5° | 125.0° |
| C8 | N9 | C4 | 108.4° | 107.4° |
| C8 | N9 | CAE | 123.2° | 126.3° |
| N3 | C4 | N9 | 135.0° | 134.8° |
| C4 | N9 | CAE | 128.5° | 126.3° |
| N9 | CAE | CAA | 112.7° | 109.5° |
| N9 | CAE | H5 | 108.7° | 109.6° |
| N9 | CAE | H6 | 108.7° | 109.4° |
| CAE | CAA | H2 | 109.5° | 109.5° |
| CAE | CAA | H3 | 109.5° | 109.5° |
| CAE | CAA | H4 | 109.5° | 109.5° |
| CAA | CAE | H5 | 108.6° | 109.4° |
| CAA | CAE | H6 | 108.6° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H4 | 109.4° | 109.5° |
| H3 | CAA | H4 | 109.5° | 109.5° |
| H5 | CAE | H6 | 109.5° | 109.5° |
| H7 | N6 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | N1 | C5 | 179.8° | 179.4° |
| N6 | C6 | N1 | C2 | 179.9° | 180.0° |
| N6 | C6 | C5 | N7 | 0.2° | 0.6° |
| N6 | C6 | C5 | C4 | 179.8° | 179.8° |
| C6 | N6 | H7 | H8 | 120.0° | 180.0° |
| N1 | C6 | C5 | N7 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.9° |
| C6 | N1 | C2 | N3 | 0.2° | 0.1° |
| C6 | N1 | C2 | H1 | 179.8° | 179.7° |
| N1 | C6 | N6 | H7 | 0.0° | 0.0° |
| N1 | C6 | N6 | H8 | 120.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.6° |
| C6 | C5 | N7 | C4 | 179.6° | 179.2° |
| C6 | C5 | N7 | C8 | 180.0° | 179.3° |
| C6 | C5 | C4 | N3 | 0.6° | 0.6° |
| C6 | C5 | C4 | N9 | 179.6° | 179.5° |
| C5 | C6 | N6 | H7 | 179.8° | 179.4° |
| C5 | C6 | N6 | H8 | 59.9° | 0.6° |
| N1 | C2 | N3 | H1 | 180.0° | 179.8° |
| N1 | C2 | N3 | C4 | 0.4° | 0.2° |
| C5 | N7 | C8 | BR8 | 179.9° | 180.0° |
| C5 | N7 | C8 | N9 | 0.0° | 0.1° |
| N7 | C5 | C4 | N3 | 179.8° | 180.0° |
| N7 | C5 | C4 | N9 | 0.7° | 0.1° |
| C8 | N7 | C5 | C4 | 0.4° | 0.1° |
| N7 | C8 | BR8 | N9 | 179.9° | 179.9° |
| N7 | C8 | N9 | C4 | 0.5° | 0.0° |
| N7 | C8 | N9 | CAE | 179.5° | 179.9° |
| C5 | C4 | N3 | C2 | 0.6° | 0.1° |
| C5 | C4 | N9 | C8 | 0.8° | 0.0° |
| C5 | C4 | N3 | N9 | 178.7° | 179.9° |
| C5 | C4 | N9 | CAE | 179.7° | 180.0° |
| C2 | N3 | C4 | N9 | 179.3° | 180.0° |
| BR8 | C8 | N9 | C4 | 179.6° | 180.0° |
| BR8 | C8 | N9 | CAE | 0.6° | 0.0° |
| C8 | N9 | C4 | N3 | 179.5° | 179.9° |
| C8 | N9 | C4 | CAE | 178.9° | 180.0° |
| C8 | N9 | CAE | CAA | 146.0° | 90.0° |
| C8 | N9 | CAE | H5 | 25.5° | 150.0° |
| C8 | N9 | CAE | H6 | 93.6° | 29.9° |
| N3 | C4 | N9 | CAE | 1.5° | 0.1° |
| C4 | N3 | C2 | H1 | 179.6° | 180.0° |
| C4 | N9 | CAE | CAA | 32.8° | 90.1° |
| C4 | N9 | CAE | H5 | 153.3° | 29.9° |
| C4 | N9 | CAE | H6 | 87.6° | 150.0° |
| N9 | CAE | CAA | H5 | 120.5° | 120.1° |
| N9 | CAE | CAA | H6 | 120.5° | 119.9° |
| N9 | CAE | CAA | H2 | 180.0° | 60.0° |
| N9 | CAE | CAA | H3 | 60.0° | 60.0° |
| N9 | CAE | CAA | H4 | 60.0° | 180.0° |
| N9 | CAE | H5 | H6 | 118.5° | 120.0° |
| CAE | CAA | H2 | H3 | 120.0° | 120.0° |
| CAE | CAA | H2 | H4 | 120.0° | 120.1° |
| CAE | CAA | H3 | H4 | 120.0° | 120.1° |
| CAA | CAE | H5 | H6 | 118.5° | 119.9° |
| H2 | CAA | H3 | H4 | 119.9° | 120.0° |
| H2 | CAA | CAE | H5 | 59.5° | 60.1° |
| H2 | CAA | CAE | H6 | 59.6° | 179.9° |
| H3 | CAA | CAE | H5 | 179.5° | 180.0° |
| H3 | CAA | CAE | H6 | 60.5° | 60.0° |
| H4 | CAA | CAE | H5 | 60.5° | 59.9° |
| H4 | CAA | CAE | H6 | 179.5° | 60.1° |
