A1DOS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | BR1 | sing | 1.89Å | 1.90Å | |
| C7 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C10 | sing | 1.35Å | 1.32Å | |
| C10 | C2 | sing | 1.51Å | 1.53Å | |
| C10 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C4 | 121.3° | 120.0° |
| C9 | C8 | C7 | 118.5° | 120.0° |
| C9 | C8 | H9 | 120.7° | 119.9° |
| C8 | C9 | H10 | 119.3° | 120.0° |
| C9 | C4 | C3 | 121.0° | 120.0° |
| C9 | C4 | C5 | 118.6° | 120.0° |
| C4 | C9 | H10 | 119.4° | 120.0° |
| C8 | C7 | BR1 | 119.6° | 120.0° |
| C8 | C7 | C6 | 121.7° | 120.0° |
| C7 | C8 | H9 | 120.7° | 120.0° |
| C4 | C3 | C2 | 114.6° | 109.4° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C4 | C3 | H5 | 108.2° | 109.5° |
| C4 | C3 | H6 | 108.2° | 109.5° |
| C3 | C2 | C10 | 106.4° | 109.5° |
| C3 | C2 | C1 | 112.0° | 109.5° |
| C3 | C2 | H4 | 108.6° | 109.5° |
| C2 | C3 | H5 | 108.2° | 109.5° |
| C2 | C3 | H6 | 108.2° | 109.5° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C4 | C5 | H7 | 119.5° | 120.0° |
| BR1 | C7 | C6 | 118.7° | 120.0° |
| C7 | C6 | C5 | 118.9° | 120.0° |
| C7 | C6 | H8 | 120.5° | 120.0° |
| C6 | C5 | H7 | 119.5° | 120.0° |
| C5 | C6 | H8 | 120.5° | 120.0° |
| N1 | C10 | C2 | 116.8° | 120.0° |
| N1 | C10 | O1 | 122.3° | 120.0° |
| C10 | N1 | H11 | 120.0° | 120.0° |
| C10 | N1 | H12 | 120.0° | 120.0° |
| C2 | C10 | O1 | 120.7° | 120.0° |
| C10 | C2 | C1 | 112.7° | 109.5° |
| C10 | C2 | H4 | 108.6° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.4° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.4° | 109.5° |
| H11 | N1 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C4 | H10 | 180.0° | 179.5° |
| C9 | C8 | C7 | H9 | 180.0° | 179.8° |
| C8 | C9 | C4 | C3 | 178.1° | 179.8° |
| C8 | C9 | C4 | C5 | 0.5° | 0.5° |
| C9 | C8 | C7 | BR1 | 179.8° | 179.8° |
| C9 | C8 | C7 | C6 | 0.3° | 0.2° |
| C4 | C9 | C8 | C7 | 0.2° | 0.5° |
| C9 | C4 | C3 | C5 | 177.6° | 179.7° |
| C9 | C4 | C3 | C2 | 101.3° | 90.3° |
| C9 | C4 | C5 | C6 | 0.3° | 0.2° |
| C9 | C4 | C3 | H5 | 19.5° | 149.8° |
| C9 | C4 | C3 | H6 | 138.0° | 29.7° |
| C9 | C4 | C5 | H7 | 179.7° | 179.8° |
| C4 | C9 | C8 | H9 | 179.8° | 179.7° |
| C8 | C7 | BR1 | C6 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.5° | 0.0° |
| C8 | C7 | C6 | H8 | 179.6° | 179.9° |
| C7 | C8 | C9 | H10 | 179.8° | 180.0° |
| C4 | C3 | C2 | H5 | 120.8° | 120.0° |
| C4 | C3 | C2 | H6 | 120.7° | 120.0° |
| C3 | C4 | C5 | C6 | 178.0° | 179.9° |
| C4 | C3 | C2 | C10 | 156.3° | 175.0° |
| C4 | C3 | C2 | C1 | 80.2° | 65.0° |
| C4 | C3 | C2 | H4 | 39.6° | 55.0° |
| C4 | C3 | H5 | H6 | 117.6° | 120.0° |
| C3 | C4 | C5 | H7 | 2.0° | 0.1° |
| C3 | C4 | C9 | H10 | 1.8° | 0.3° |
| C2 | C3 | C4 | C5 | 81.1° | 90.0° |
| C3 | C2 | C10 | N1 | 90.1° | 180.0° |
| C3 | C2 | C10 | C1 | 123.1° | 120.0° |
| C3 | C2 | C10 | H4 | 116.7° | 120.0° |
| C3 | C2 | C10 | O1 | 85.5° | 0.1° |
| C3 | C2 | C1 | H4 | 119.8° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C2 | C3 | H5 | H6 | 117.7° | 120.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 158.1° | 29.9° |
| C5 | C4 | C3 | H6 | 39.6° | 150.0° |
| C4 | C5 | C6 | H8 | 179.9° | 179.9° |
| C5 | C4 | C9 | H10 | 179.5° | 180.0° |
| BR1 | C7 | C6 | C5 | 179.6° | 180.0° |
| BR1 | C7 | C6 | H8 | 0.4° | 0.0° |
| BR1 | C7 | C8 | H9 | 0.2° | 0.0° |
| C7 | C6 | C5 | H8 | 180.0° | 179.9° |
| C7 | C6 | C5 | H7 | 179.8° | 180.0° |
| C6 | C7 | C8 | H9 | 179.7° | 180.0° |
| N1 | C10 | C2 | O1 | 175.6° | 179.9° |
| N1 | C10 | C2 | C1 | 33.0° | 60.0° |
| N1 | C10 | C2 | H4 | 153.2° | 60.0° |
| C10 | N1 | H11 | H12 | 180.0° | 179.9° |
| C10 | C2 | C1 | H4 | 120.2° | 120.0° |
| C10 | C2 | C1 | H1 | 60.1° | 180.0° |
| C10 | C2 | C1 | H2 | 179.9° | 60.0° |
| C10 | C2 | C1 | H3 | 59.9° | 60.0° |
| C10 | C2 | C3 | H5 | 82.9° | 55.0° |
| C10 | C2 | C3 | H6 | 35.5° | 65.1° |
| C2 | C10 | N1 | H11 | 175.5° | 0.0° |
| C2 | C10 | N1 | H12 | 4.5° | 180.0° |
| O1 | C10 | C2 | C1 | 151.4° | 120.0° |
| O1 | C10 | C2 | H4 | 31.3° | 120.1° |
| O1 | C10 | N1 | H11 | 0.0° | 179.9° |
| O1 | C10 | N1 | H12 | 180.0° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 40.6° | 175.1° |
| C1 | C2 | C3 | H6 | 159.1° | 55.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 60.2° | 60.0° |
| H2 | C1 | C2 | H4 | 59.8° | 180.0° |
| H3 | C1 | C2 | H4 | 179.8° | 60.0° |
| H4 | C2 | C3 | H5 | 160.4° | 65.0° |
| H4 | C2 | C3 | H6 | 81.2° | 174.9° |
| H7 | C5 | C6 | H8 | 0.2° | 0.1° |
| H9 | C8 | C9 | H10 | 0.2° | 0.2° |
