A5Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C5 | sing | 1.51Å | 1.50Å | |
| C8 | F2 | sing | 1.40Å | 1.34Å | |
| C8 | F | sing | 1.40Å | 1.34Å | |
| C8 | F1 | sing | 1.40Å | 1.34Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.48Å | |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C | N | sing | 1.39Å | 1.33Å | |
| C | S | sing | 1.72Å | 1.49Å | Aromatic |
| N2 | N1 | doub | 1.28Å | 1.40Å | Aromatic |
| N1 | S | sing | 1.70Å | 1.41Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C8 | F2 | 113.0° | 109.5° |
| C5 | C8 | F | 112.8° | 109.4° |
| C5 | C8 | F1 | 112.7° | 109.5° |
| C8 | C5 | C4 | 119.9° | 119.9° |
| C8 | C5 | C6 | 120.1° | 119.9° |
| F2 | C8 | F | 106.1° | 109.5° |
| F2 | C8 | F1 | 105.9° | 109.5° |
| F | C8 | F1 | 105.8° | 109.5° |
| C6 | C7 | C2 | 120.9° | 119.8° |
| C7 | C6 | C5 | 120.0° | 120.2° |
| C6 | C7 | H1 | 119.5° | 120.1° |
| C7 | C6 | H3 | 120.0° | 119.9° |
| C7 | C2 | C3 | 118.6° | 119.8° |
| C7 | C2 | C1 | 120.7° | 120.1° |
| C2 | C7 | H1 | 119.6° | 120.1° |
| C5 | C4 | C3 | 120.3° | 120.1° |
| C4 | C5 | C6 | 120.0° | 120.3° |
| C5 | C4 | H2 | 119.8° | 119.9° |
| C4 | C3 | C2 | 120.2° | 119.8° |
| C3 | C4 | H2 | 119.8° | 120.0° |
| C4 | C3 | H4 | 119.9° | 120.1° |
| C5 | C6 | H3 | 120.0° | 119.9° |
| C3 | C2 | C1 | 120.7° | 120.1° |
| C2 | C3 | H4 | 119.9° | 120.1° |
| C2 | C1 | C | 130.8° | 122.6° |
| C2 | C1 | N2 | 120.3° | 122.6° |
| C | C1 | N2 | 108.9° | 114.8° |
| C1 | C | N | 126.8° | 127.8° |
| C1 | C | S | 109.4° | 104.4° |
| C1 | N2 | N1 | 108.9° | 118.9° |
| N | C | S | 123.8° | 127.8° |
| C | N | H6 | 109.5° | 120.1° |
| C | N | H7 | 109.5° | 120.0° |
| C | S | N1 | 101.6° | 94.9° |
| N2 | N1 | S | 111.2° | 107.1° |
| H6 | N | H7 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C8 | F2 | F | 124.1° | 120.0° |
| C5 | C8 | F2 | F1 | 123.8° | 120.0° |
| C5 | C8 | F | F1 | 123.6° | 120.0° |
| C8 | C5 | C6 | C7 | 180.0° | 180.0° |
| C8 | C5 | C4 | C6 | 180.0° | 180.0° |
| C8 | C5 | C4 | C3 | 179.9° | 180.0° |
| C8 | C5 | C4 | H2 | 0.1° | 0.0° |
| C8 | C5 | C6 | H3 | 0.0° | 0.0° |
| F2 | C8 | F | F1 | 112.2° | 120.0° |
| F2 | C8 | C5 | C4 | 30.1° | 90.0° |
| F2 | C8 | C5 | C6 | 149.9° | 90.0° |
| F | C8 | C5 | C4 | 90.2° | 150.0° |
| F | C8 | C5 | C6 | 89.8° | 30.0° |
| F1 | C8 | C5 | C4 | 150.1° | 30.0° |
| F1 | C8 | C5 | C6 | 29.9° | 150.0° |
| C6 | C7 | C2 | H1 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 0.1° | 0.0° |
| C6 | C7 | C2 | C1 | 180.0° | 180.0° |
| C7 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C2 | C3 | C1 | 179.9° | 180.0° |
| C7 | C2 | C1 | C | 178.4° | 145.0° |
| C7 | C2 | C1 | N2 | 1.8° | 35.3° |
| C2 | C7 | C6 | H3 | 179.9° | 180.0° |
| C7 | C2 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 179.9° | 180.0° |
| C5 | C6 | C7 | H1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C3 | C2 | C1 | C | 1.7° | 35.1° |
| C3 | C2 | C1 | N2 | 178.1° | 144.7° |
| C3 | C2 | C7 | H1 | 179.9° | 179.7° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C2 | C1 | C | N2 | 179.9° | 179.7° |
| C2 | C1 | C | N | 0.2° | 0.0° |
| C2 | C1 | C | S | 179.9° | 180.0° |
| C2 | C1 | N2 | N1 | 179.9° | 180.0° |
| C1 | C2 | C7 | H1 | 0.0° | 0.3° |
| C1 | C2 | C3 | H4 | 0.1° | 0.0° |
| C1 | C | N | S | 179.9° | 179.9° |
| C | C1 | N2 | N1 | 0.0° | 0.2° |
| C1 | C | S | N1 | 0.1° | 0.2° |
| C1 | C | N | H6 | 179.8° | 0.0° |
| C1 | C | N | H7 | 59.8° | 180.0° |
| N2 | C1 | C | N | 180.0° | 179.7° |
| N2 | C1 | C | S | 0.1° | 0.3° |
| C1 | N2 | N1 | S | 0.1° | 0.1° |
| N | C | S | N1 | 180.0° | 179.8° |
| C | N | H6 | H7 | 120.0° | 179.9° |
| C | S | N1 | N2 | 0.1° | 0.1° |
| S | C | N | H6 | 0.0° | 180.0° |
| S | C | N | H7 | 120.0° | 0.1° |
| H1 | C7 | C6 | H3 | 0.1° | 0.3° |
| H2 | C4 | C3 | H4 | 0.1° | 0.0° |
