A13
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.53Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C8 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.39Å | 1.50Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | N4 | doub | 1.32Å | 1.36Å | Aromatic |
| C3 | C9 | sing | 1.51Å | 1.51Å | |
| N4 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | N6 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | N7 | sing | 1.38Å | 1.32Å | |
| N7 | HN71 | sing | 0.97Å | 1.00Å | |
| N7 | HN72 | sing | 0.97Å | 1.00Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C9 | F10 | sing | 1.40Å | 1.32Å | |
| C9 | F11 | sing | 1.40Å | 1.32Å | |
| C9 | F12 | sing | 1.40Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N6 | 121.7° | 119.2° |
| C2 | C1 | C8 | 120.6° | 120.4° |
| C1 | C2 | C3 | 113.6° | 118.5° |
| C1 | C2 | H2 | 123.2° | 120.7° |
| N6 | C1 | C8 | 117.7° | 120.4° |
| C1 | N6 | C5 | 117.5° | 120.7° |
| C1 | C8 | H81 | 109.5° | 109.5° |
| C1 | C8 | H82 | 109.5° | 109.4° |
| C1 | C8 | H83 | 109.4° | 109.5° |
| C3 | C2 | H2 | 123.2° | 120.8° |
| C2 | C3 | N4 | 119.9° | 119.2° |
| C2 | C3 | C9 | 120.1° | 120.4° |
| N4 | C3 | C9 | 120.0° | 120.4° |
| C3 | N4 | C5 | 119.7° | 120.7° |
| C3 | C9 | F10 | 106.5° | 109.5° |
| C3 | C9 | F11 | 107.8° | 109.5° |
| C3 | C9 | F12 | 109.1° | 109.5° |
| N4 | C5 | N6 | 127.6° | 121.6° |
| N4 | C5 | N7 | 115.5° | 119.2° |
| N6 | C5 | N7 | 116.9° | 119.2° |
| C5 | N7 | HN71 | 109.5° | 120.0° |
| C5 | N7 | HN72 | 109.5° | 120.0° |
| HN71 | N7 | HN72 | 109.5° | 120.0° |
| H81 | C8 | H82 | 109.5° | 109.5° |
| H81 | C8 | H83 | 109.4° | 109.4° |
| H82 | C8 | H83 | 109.5° | 109.5° |
| F10 | C9 | F11 | 111.0° | 109.5° |
| F10 | C9 | F12 | 109.5° | 109.5° |
| F11 | C9 | F12 | 112.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N6 | C8 | 179.7° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | N4 | 0.2° | 0.0° |
| C1 | C2 | C3 | C9 | 179.9° | 180.0° |
| C2 | C1 | N6 | C5 | 0.3° | 0.0° |
| C2 | C1 | C8 | H81 | 84.2° | 89.9° |
| C2 | C1 | C8 | H82 | 155.8° | 150.0° |
| C2 | C1 | C8 | H83 | 35.8° | 30.0° |
| N6 | C1 | C2 | C3 | 0.1° | 0.0° |
| N6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | N6 | C5 | N4 | 0.6° | 0.0° |
| C1 | N6 | C5 | N7 | 179.7° | 180.0° |
| N6 | C1 | C8 | H81 | 95.6° | 90.3° |
| N6 | C1 | C8 | H82 | 24.5° | 29.7° |
| N6 | C1 | C8 | H83 | 144.5° | 149.7° |
| C8 | C1 | C2 | C3 | 179.7° | 179.7° |
| C8 | C1 | C2 | H2 | 0.3° | 0.2° |
| C8 | C1 | N6 | C5 | 180.0° | 179.8° |
| C1 | C8 | H81 | H82 | 120.0° | 120.0° |
| C1 | C8 | H81 | H83 | 120.0° | 120.0° |
| C1 | C8 | H82 | H83 | 120.0° | 120.0° |
| C2 | C3 | N4 | C9 | 179.9° | 180.0° |
| C2 | C3 | N4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C9 | F10 | 115.9° | 90.0° |
| C2 | C3 | C9 | F11 | 124.9° | 150.0° |
| C2 | C3 | C9 | F12 | 2.2° | 30.0° |
| H2 | C2 | C3 | N4 | 179.8° | 180.0° |
| H2 | C2 | C3 | C9 | 0.1° | 0.0° |
| C3 | N4 | C5 | N6 | 0.5° | 0.1° |
| C3 | N4 | C5 | N7 | 179.8° | 179.9° |
| N4 | C3 | C9 | F10 | 64.2° | 90.0° |
| N4 | C3 | C9 | F11 | 55.1° | 30.0° |
| N4 | C3 | C9 | F12 | 177.7° | 150.0° |
| C9 | C3 | N4 | C5 | 179.9° | 179.9° |
| C3 | C9 | F10 | F11 | 117.1° | 120.0° |
| C3 | C9 | F10 | F12 | 117.8° | 120.0° |
| C3 | C9 | F11 | F12 | 120.4° | 120.0° |
| N4 | C5 | N6 | N7 | 179.7° | 180.0° |
| N4 | C5 | N7 | HN71 | 23.8° | 0.0° |
| N4 | C5 | N7 | HN72 | 143.8° | 180.0° |
| N6 | C5 | N7 | HN71 | 156.5° | 180.0° |
| N6 | C5 | N7 | HN72 | 36.5° | 0.0° |
| C5 | N7 | HN71 | HN72 | 120.0° | 179.9° |
| H81 | C8 | H82 | H83 | 120.0° | 119.9° |
| F10 | C9 | F11 | F12 | 123.2° | 120.0° |
