A1BJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR12 | C8 | sing | 1.89Å | 1.90Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | N6 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| N6 | C5 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.37Å | Aromatic |
| C5 | N4 | sing | 1.36Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.38Å | 1.38Å | Aromatic |
| N4 | C3 | doub | 1.30Å | 1.32Å | Aromatic |
| N11 | C3 | sing | 1.36Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | sing | 1.43Å | 1.41Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR12 | C8 | C7 | 119.9° | 120.3° |
| BR12 | C8 | C9 | 119.1° | 120.3° |
| C8 | C7 | N6 | 123.0° | 121.4° |
| C7 | C8 | C9 | 120.9° | 119.5° |
| C8 | C7 | H7 | 118.5° | 119.3° |
| C7 | N6 | C5 | 116.3° | 121.5° |
| N6 | C7 | H7 | 118.5° | 119.3° |
| C8 | C9 | C10 | 115.3° | 118.2° |
| C8 | C9 | H9 | 122.3° | 120.9° |
| N6 | C5 | C10 | 123.0° | 120.0° |
| N6 | C5 | N4 | 126.1° | 133.3° |
| C10 | C5 | N4 | 110.9° | 106.7° |
| C5 | C10 | C9 | 121.4° | 119.4° |
| C5 | C10 | N11 | 105.2° | 106.2° |
| C5 | N4 | C3 | 104.3° | 109.8° |
| C9 | C10 | N11 | 133.4° | 134.4° |
| C10 | C9 | H9 | 122.4° | 120.9° |
| C10 | N11 | C3 | 106.9° | 107.2° |
| C10 | N11 | H11 | 126.5° | 126.4° |
| N4 | C3 | N11 | 112.8° | 110.1° |
| N4 | C3 | C2 | 125.1° | 124.9° |
| N11 | C3 | C2 | 122.1° | 124.9° |
| C3 | N11 | H11 | 126.6° | 126.4° |
| C3 | C2 | O1 | 111.8° | 109.5° |
| C3 | C2 | H2B | 108.9° | 109.5° |
| C3 | C2 | H2A | 108.9° | 109.5° |
| O1 | C2 | H2B | 108.9° | 109.5° |
| O1 | C2 | H2A | 108.9° | 109.5° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| H2B | C2 | H2A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR12 | C8 | C7 | C9 | 177.1° | 180.0° |
| BR12 | C8 | C7 | N6 | 176.8° | 180.0° |
| BR12 | C8 | C9 | C10 | 176.8° | 180.0° |
| BR12 | C8 | C9 | H9 | 3.2° | 0.1° |
| BR12 | C8 | C7 | H7 | 3.2° | 0.0° |
| C8 | C7 | N6 | H7 | 180.0° | 180.0° |
| C8 | C7 | N6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | H9 | 179.7° | 180.0° |
| N6 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | N6 | C5 | C10 | 0.0° | 0.0° |
| C7 | N6 | C5 | N4 | 178.0° | 179.7° |
| C8 | C9 | C10 | C5 | 0.2° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | N11 | 177.6° | 180.0° |
| C9 | C8 | C7 | H7 | 179.7° | 180.0° |
| N6 | C5 | C10 | N4 | 178.3° | 179.7° |
| N6 | C5 | C10 | C9 | 0.0° | 0.0° |
| N6 | C5 | C10 | N11 | 178.3° | 180.0° |
| N6 | C5 | N4 | C3 | 178.2° | 179.9° |
| C5 | N6 | C7 | H7 | 179.9° | 180.0° |
| C5 | C10 | C9 | N11 | 177.8° | 180.0° |
| C10 | C5 | N4 | C3 | 0.0° | 0.4° |
| C5 | C10 | N11 | C3 | 0.0° | 0.0° |
| C5 | C10 | C9 | H9 | 179.8° | 180.0° |
| C5 | C10 | N11 | H11 | 179.9° | 180.0° |
| N4 | C5 | C10 | C9 | 178.3° | 179.8° |
| N4 | C5 | C10 | N11 | 0.0° | 0.2° |
| C5 | N4 | C3 | N11 | 0.1° | 0.4° |
| C5 | N4 | C3 | C2 | 178.7° | 179.9° |
| C9 | C10 | N11 | C3 | 178.0° | 180.0° |
| C9 | C10 | N11 | H11 | 2.0° | 0.0° |
| C10 | N11 | C3 | N4 | 0.1° | 0.3° |
| C10 | N11 | C3 | H11 | 180.0° | 180.0° |
| C10 | N11 | C3 | C2 | 178.7° | 180.0° |
| N11 | C10 | C9 | H9 | 2.4° | 0.1° |
| N4 | C3 | N11 | C2 | 178.8° | 179.7° |
| N4 | C3 | C2 | O1 | 161.6° | 179.7° |
| N4 | C3 | N11 | H11 | 179.9° | 179.8° |
| N4 | C3 | C2 | H2B | 41.3° | 59.7° |
| N4 | C3 | C2 | H2A | 78.0° | 60.3° |
| N11 | C3 | C2 | O1 | 19.7° | 0.0° |
| N11 | C3 | C2 | H2B | 140.0° | 120.0° |
| N11 | C3 | C2 | H2A | 100.6° | 120.0° |
| C3 | C2 | O1 | H2B | 120.3° | 120.0° |
| C3 | C2 | O1 | H2A | 120.3° | 120.0° |
| C2 | C3 | N11 | H11 | 1.3° | 0.1° |
| C3 | C2 | H2B | H2A | 118.9° | 120.0° |
| C3 | C2 | O1 | H1 | 180.0° | 180.0° |
| O1 | C2 | H2B | H2A | 119.0° | 120.0° |
| H2B | C2 | O1 | H1 | 59.7° | 60.0° |
| H2A | C2 | O1 | H1 | 59.6° | 60.0° |
