NKT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | N9 | doub | 1.29Å | 1.33Å | Aromatic |
| N8 | C7 | sing | 1.35Å | 1.35Å | Aromatic |
| C3 | C7 | doub | 1.40Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| N9 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| N5 | C6 | sing | 1.37Å | 1.35Å | Aromatic |
| C6 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | BR2 | sing | 1.89Å | 1.89Å | |
| C4 | BR1 | sing | 1.89Å | 1.91Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| N5 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | N8 | C7 | 107.0° | 110.3° |
| N8 | N9 | N5 | 110.9° | 109.4° |
| N8 | C7 | C3 | 131.5° | 133.0° |
| N8 | C7 | C6 | 108.1° | 107.7° |
| C7 | C3 | C2 | 119.4° | 120.0° |
| C3 | C7 | C6 | 120.4° | 119.3° |
| C7 | C3 | H2 | 120.3° | 120.1° |
| C3 | C2 | C1 | 121.1° | 120.7° |
| C3 | C2 | H1 | 119.4° | 119.7° |
| C2 | C3 | H2 | 120.3° | 120.0° |
| N9 | N5 | C6 | 107.5° | 106.5° |
| N9 | N5 | H3 | 126.3° | 126.7° |
| C7 | C6 | N5 | 106.5° | 106.1° |
| C7 | C6 | C4 | 120.3° | 119.9° |
| C2 | C1 | C4 | 120.4° | 120.4° |
| C2 | C1 | BR2 | 117.6° | 119.8° |
| C1 | C2 | H1 | 119.4° | 119.6° |
| N5 | C6 | C4 | 133.2° | 134.0° |
| C6 | N5 | H3 | 126.3° | 126.8° |
| C6 | C4 | C1 | 118.3° | 119.7° |
| C6 | C4 | BR1 | 120.7° | 120.1° |
| C4 | C1 | BR2 | 122.0° | 119.8° |
| C1 | C4 | BR1 | 121.0° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | N8 | C7 | C3 | 178.0° | 179.8° |
| N9 | N8 | C7 | C6 | 1.3° | 0.7° |
| N8 | N9 | N5 | C6 | 0.7° | 0.0° |
| N8 | N9 | N5 | H3 | 179.3° | 180.0° |
| N8 | C7 | C3 | C6 | 179.3° | 179.0° |
| N8 | C7 | C3 | C2 | 179.1° | 179.2° |
| C7 | N8 | N9 | N5 | 1.2° | 0.5° |
| N8 | C7 | C6 | N5 | 0.9° | 0.7° |
| N8 | C7 | C6 | C4 | 178.8° | 179.6° |
| N8 | C7 | C3 | H2 | 0.9° | 0.8° |
| C7 | C3 | C2 | H2 | 180.0° | 180.0° |
| C7 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C7 | C6 | N5 | 178.5° | 179.9° |
| C3 | C7 | C6 | C4 | 1.7° | 0.4° |
| C7 | C3 | C2 | H1 | 179.7° | 180.0° |
| C2 | C3 | C7 | C6 | 1.6° | 0.2° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C4 | 1.0° | 0.0° |
| C3 | C2 | C1 | BR2 | 178.3° | 179.7° |
| N9 | N5 | C6 | C7 | 0.2° | 0.4° |
| N9 | N5 | C6 | H3 | 180.0° | 179.9° |
| N9 | N5 | C6 | C4 | 179.5° | 180.0° |
| C7 | C6 | N5 | C4 | 179.7° | 179.6° |
| C7 | C6 | C4 | C1 | 0.5° | 0.4° |
| C7 | C6 | C4 | BR1 | 178.3° | 179.5° |
| C6 | C7 | C3 | H2 | 178.4° | 179.7° |
| C7 | C6 | N5 | H3 | 179.8° | 179.5° |
| C2 | C1 | C4 | C6 | 0.8° | 0.2° |
| C2 | C1 | C4 | BR2 | 179.2° | 179.7° |
| C2 | C1 | C4 | BR1 | 179.6° | 179.7° |
| C1 | C2 | C3 | H2 | 179.7° | 179.9° |
| N5 | C6 | C4 | C1 | 179.8° | 180.0° |
| N5 | C6 | C4 | BR1 | 1.4° | 0.0° |
| C6 | C4 | C1 | BR1 | 178.8° | 179.9° |
| C6 | C4 | C1 | BR2 | 178.4° | 179.9° |
| C4 | C6 | N5 | H3 | 0.4° | 0.1° |
| C4 | C1 | C2 | H1 | 179.0° | 180.0° |
| BR2 | C1 | C4 | BR1 | 0.4° | 0.0° |
| BR2 | C1 | C2 | H1 | 1.7° | 0.3° |
| H1 | C2 | C3 | H2 | 0.3° | 0.0° |
