IJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| C2 | O1 | doub | 1.21Å | 1.28Å | |
| N1 | C3 | sing | 1.40Å | 1.40Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | BR1 | sing | 1.89Å | 1.90Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 113.5° | 120.0° |
| C1 | C2 | O1 | 127.0° | 120.0° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.4° | 109.4° |
| C2 | C1 | H8 | 109.4° | 109.5° |
| N1 | C2 | O1 | 119.6° | 120.0° |
| C2 | N1 | C3 | 125.6° | 120.0° |
| C2 | N1 | H5 | 117.2° | 120.0° |
| N1 | C3 | C4 | 124.0° | 120.0° |
| N1 | C3 | C8 | 115.7° | 120.1° |
| C3 | N1 | H5 | 117.3° | 120.0° |
| C4 | C3 | C8 | 120.3° | 119.9° |
| C3 | C4 | C5 | 120.8° | 119.9° |
| C3 | C4 | H1 | 119.6° | 120.0° |
| C3 | C8 | C7 | 119.3° | 119.9° |
| C3 | C8 | H4 | 120.4° | 120.0° |
| C4 | C5 | C6 | 117.6° | 120.0° |
| C5 | C4 | H1 | 119.6° | 120.0° |
| C4 | C5 | H2 | 121.2° | 120.0° |
| C8 | C7 | C6 | 119.4° | 120.0° |
| C8 | C7 | H3 | 120.3° | 120.0° |
| C7 | C8 | H4 | 120.3° | 120.0° |
| C5 | C6 | C7 | 122.5° | 120.1° |
| C5 | C6 | BR1 | 120.1° | 119.9° |
| C6 | C5 | H2 | 121.2° | 120.0° |
| C7 | C6 | BR1 | 117.4° | 119.9° |
| C6 | C7 | H3 | 120.3° | 120.0° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | O1 | 179.3° | 179.9° |
| C1 | C2 | N1 | C3 | 173.1° | 174.7° |
| C1 | C2 | N1 | H5 | 6.9° | 5.2° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 119.9° | 120.0° |
| C2 | N1 | C3 | H5 | 180.0° | 179.9° |
| C2 | N1 | C3 | C4 | 29.2° | 146.9° |
| C2 | N1 | C3 | C8 | 151.2° | 33.6° |
| N1 | C2 | C1 | H6 | 179.3° | 0.0° |
| N1 | C2 | C1 | H7 | 60.7° | 120.0° |
| N1 | C2 | C1 | H8 | 59.2° | 120.0° |
| O1 | C2 | N1 | C3 | 7.6° | 5.4° |
| O1 | C2 | N1 | H5 | 172.4° | 174.7° |
| O1 | C2 | C1 | H6 | 0.0° | 180.0° |
| O1 | C2 | C1 | H7 | 120.0° | 60.0° |
| O1 | C2 | C1 | H8 | 120.0° | 60.0° |
| N1 | C3 | C4 | C8 | 179.6° | 179.5° |
| N1 | C3 | C4 | C5 | 177.7° | 180.0° |
| N1 | C3 | C8 | C7 | 178.6° | 179.9° |
| N1 | C3 | C4 | H1 | 2.3° | 0.2° |
| N1 | C3 | C8 | H4 | 1.4° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C4 | C3 | C8 | C7 | 1.0° | 0.5° |
| C3 | C4 | C5 | C6 | 4.9° | 0.2° |
| C3 | C4 | C5 | H2 | 175.1° | 179.8° |
| C4 | C3 | C8 | H4 | 178.9° | 179.8° |
| C4 | C3 | N1 | H5 | 150.8° | 33.2° |
| C8 | C3 | C4 | C5 | 2.7° | 0.5° |
| C3 | C8 | C7 | H4 | 180.0° | 179.7° |
| C3 | C8 | C7 | C6 | 2.4° | 0.3° |
| C8 | C3 | C4 | H1 | 177.3° | 179.7° |
| C3 | C8 | C7 | H3 | 177.6° | 179.8° |
| C8 | C3 | N1 | H5 | 28.8° | 146.3° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 3.6° | 0.0° |
| C4 | C5 | C6 | BR1 | 178.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | BR1 | 178.4° | 180.0° |
| C5 | C6 | C7 | BR1 | 178.4° | 180.0° |
| C6 | C5 | C4 | H1 | 175.1° | 180.0° |
| C5 | C6 | C7 | H3 | 179.9° | 180.0° |
| C7 | C6 | C5 | H2 | 176.4° | 179.9° |
| C6 | C7 | C8 | H4 | 177.6° | 180.0° |
| BR1 | C6 | C5 | H2 | 2.0° | 0.1° |
| BR1 | C6 | C7 | H3 | 1.6° | 0.0° |
| H1 | C4 | C5 | H2 | 4.9° | 0.0° |
| H3 | C7 | C8 | H4 | 2.4° | 0.1° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
