A1BQ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.45Å | |
| N | N1 | sing | 1.28Å | 1.38Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.47Å | 1.49Å | |
| N2 | C2 | sing | 1.35Å | 1.33Å | |
| O | C2 | doub | 1.22Å | 1.24Å | |
| C1 | C3 | sing | 1.47Å | 1.44Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | F | sing | 1.35Å | 1.36Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| N | C8 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | N1 | 120.1° | 124.3° |
| C | N | C8 | 128.0° | 124.4° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.4° |
| N | C | H2 | 109.5° | 109.5° |
| N | N1 | C1 | 105.7° | 111.9° |
| N1 | N | C8 | 111.9° | 111.3° |
| N1 | C1 | C2 | 122.2° | 126.8° |
| N1 | C1 | C3 | 110.8° | 106.4° |
| C1 | C2 | N2 | 117.5° | 120.0° |
| C1 | C2 | O | 119.9° | 120.0° |
| C2 | C1 | C3 | 127.0° | 126.8° |
| N2 | C2 | O | 122.6° | 120.1° |
| C2 | N2 | H3 | 120.0° | 119.9° |
| C2 | N2 | H4 | 120.0° | 120.0° |
| C1 | C3 | C4 | 135.7° | 135.4° |
| C1 | C3 | C8 | 104.8° | 104.4° |
| C3 | C4 | C5 | 117.4° | 119.5° |
| C4 | C3 | C8 | 119.5° | 120.2° |
| C3 | C4 | H5 | 121.3° | 120.2° |
| C4 | C5 | F | 117.9° | 119.8° |
| C4 | C5 | C6 | 124.0° | 120.3° |
| C5 | C4 | H5 | 121.3° | 120.3° |
| F | C5 | C6 | 118.1° | 119.8° |
| C5 | C6 | C7 | 118.6° | 120.7° |
| C5 | C6 | H6 | 120.7° | 119.6° |
| C6 | C7 | C8 | 118.9° | 119.9° |
| C7 | C6 | H6 | 120.7° | 119.7° |
| C6 | C7 | H7 | 120.5° | 120.0° |
| C7 | C8 | C3 | 121.6° | 119.4° |
| C7 | C8 | N | 131.5° | 134.6° |
| C8 | C7 | H7 | 120.5° | 120.1° |
| C3 | C8 | N | 106.9° | 106.0° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.4° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H3 | N2 | H4 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | N1 | C8 | 177.6° | 180.0° |
| C | N | N1 | C1 | 177.5° | 180.0° |
| C | N | C8 | C7 | 2.6° | 0.0° |
| C | N | C8 | C3 | 177.1° | 180.0° |
| N | C | H1 | H | 120.0° | 120.0° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H | H2 | 120.0° | 119.9° |
| N | N1 | C1 | C2 | 178.5° | 180.0° |
| N | N1 | C1 | C3 | 0.1° | 0.0° |
| N1 | N | C8 | C7 | 179.9° | 180.0° |
| N1 | N | C8 | C3 | 0.3° | 0.0° |
| N1 | N | C | H1 | 0.0° | 90.0° |
| N1 | N | C | H | 120.0° | 150.0° |
| N1 | N | C | H2 | 120.0° | 30.0° |
| N1 | C1 | C2 | C3 | 178.4° | 180.0° |
| N1 | C1 | C2 | N2 | 3.5° | 0.0° |
| N1 | C1 | C2 | O | 178.1° | 180.0° |
| N1 | C1 | C3 | C4 | 180.0° | 180.0° |
| N1 | C1 | C3 | C8 | 0.3° | 0.0° |
| C1 | N1 | N | C8 | 0.1° | 0.0° |
| C1 | C2 | N2 | O | 178.4° | 180.0° |
| C2 | C1 | C3 | C4 | 1.5° | 0.0° |
| C2 | C1 | C3 | C8 | 178.2° | 180.0° |
| C1 | C2 | N2 | H3 | 178.4° | 179.9° |
| C1 | C2 | N2 | H4 | 1.6° | 0.0° |
| N2 | C2 | C1 | C3 | 174.9° | 180.0° |
| C2 | N2 | H3 | H4 | 180.0° | 179.9° |
| O | C2 | C1 | C3 | 3.6° | 0.0° |
| O | C2 | N2 | H3 | 0.0° | 0.1° |
| O | C2 | N2 | H4 | 180.0° | 180.0° |
| C1 | C3 | C4 | C8 | 179.6° | 180.0° |
| C1 | C3 | C4 | C5 | 179.6° | 180.0° |
| C1 | C3 | C8 | C7 | 179.9° | 180.0° |
| C1 | C3 | C8 | N | 0.3° | 0.0° |
| C1 | C3 | C4 | H5 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | F | 178.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | C3 | C8 | C7 | 0.2° | 0.0° |
| C4 | C3 | C8 | N | 179.9° | 180.0° |
| C4 | C5 | F | C6 | 178.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.0° |
| C5 | C4 | C3 | C8 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| F | C5 | C6 | C7 | 177.9° | 180.0° |
| F | C5 | C4 | H5 | 1.8° | 0.0° |
| F | C5 | C6 | H6 | 2.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.5° | 0.0° |
| C6 | C5 | C4 | H5 | 179.5° | 180.0° |
| C5 | C6 | C7 | H7 | 179.5° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.1° | 0.0° |
| C6 | C7 | C8 | N | 179.6° | 180.0° |
| C7 | C8 | C3 | N | 179.7° | 180.0° |
| C8 | C7 | C6 | H6 | 179.4° | 180.0° |
| C8 | C3 | C4 | H5 | 180.0° | 180.0° |
| C3 | C8 | C7 | H7 | 180.0° | 180.0° |
| N | C8 | C7 | H7 | 0.4° | 0.0° |
| C8 | N | C | H1 | 177.1° | 90.0° |
| C8 | N | C | H | 62.8° | 30.0° |
| C8 | N | C | H2 | 57.1° | 150.0° |
| H6 | C6 | C7 | H7 | 0.6° | 0.0° |
| H1 | C | H | H2 | 120.0° | 120.1° |
