Q8I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C7 | sing | 1.35Å | 1.36Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C2 | sing | 1.46Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C | N | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | N | sing | 1.47Å | 1.47Å | |
| C4 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| N1 | C3 | sing | 1.37Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C7 | C8 | 117.7° | 119.9° |
| F | C7 | C6 | 118.3° | 119.8° |
| C8 | C7 | C6 | 124.0° | 120.3° |
| C7 | C8 | C9 | 117.7° | 119.6° |
| C7 | C8 | H4 | 121.2° | 120.2° |
| C7 | C6 | C5 | 118.7° | 120.6° |
| C7 | C6 | H3 | 120.7° | 119.7° |
| C8 | C9 | C4 | 119.0° | 120.0° |
| C8 | C9 | C2 | 133.8° | 133.9° |
| C9 | C8 | H4 | 121.1° | 120.2° |
| C6 | C5 | C4 | 118.7° | 120.0° |
| C6 | C5 | H2 | 120.7° | 120.0° |
| C5 | C6 | H3 | 120.6° | 119.7° |
| C4 | C9 | C2 | 107.1° | 106.1° |
| C9 | C4 | C5 | 121.8° | 119.5° |
| C9 | C4 | N1 | 107.5° | 107.1° |
| C9 | C2 | C1 | 126.3° | 126.6° |
| C9 | C2 | C3 | 106.2° | 107.0° |
| C5 | C4 | N1 | 130.6° | 133.4° |
| C4 | C5 | H2 | 120.6° | 120.0° |
| C | N | C1 | 112.6° | 111.0° |
| C | N | H8 | 108.7° | 111.0° |
| N | C | H10 | 109.5° | 109.5° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.5° | 109.5° |
| C2 | C1 | N | 110.6° | 109.5° |
| C1 | C2 | C3 | 127.4° | 126.5° |
| C2 | C1 | H6 | 109.2° | 109.5° |
| C2 | C1 | H7 | 109.2° | 109.4° |
| N | C1 | H6 | 109.2° | 109.4° |
| N | C1 | H7 | 109.2° | 109.5° |
| C1 | N | H8 | 108.7° | 111.0° |
| C4 | N1 | C3 | 108.9° | 109.9° |
| C4 | N1 | H1 | 125.5° | 125.1° |
| C2 | C3 | N1 | 110.2° | 109.9° |
| C2 | C3 | H5 | 124.9° | 125.1° |
| C3 | N1 | H1 | 125.5° | 125.0° |
| N1 | C3 | H5 | 124.9° | 125.0° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.4° |
| H11 | C | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C7 | C8 | C6 | 179.2° | 179.8° |
| F | C7 | C8 | C9 | 179.3° | 180.0° |
| F | C7 | C6 | C5 | 179.0° | 180.0° |
| F | C7 | C6 | H3 | 1.0° | 0.1° |
| F | C7 | C8 | H4 | 0.7° | 0.2° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C7 | C8 | C9 | C4 | 0.1° | 0.1° |
| C7 | C8 | C9 | C2 | 177.4° | 179.9° |
| C8 | C7 | C6 | H3 | 179.8° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.5° | 0.1° |
| C7 | C6 | C5 | H2 | 179.5° | 179.9° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C8 | C9 | C4 | C2 | 178.1° | 180.0° |
| C8 | C9 | C4 | C5 | 0.1° | 0.0° |
| C8 | C9 | C2 | C1 | 0.8° | 0.0° |
| C8 | C9 | C4 | N1 | 178.5° | 180.0° |
| C8 | C9 | C2 | C3 | 178.2° | 180.0° |
| C6 | C5 | C4 | C9 | 0.4° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | N1 | 177.8° | 179.9° |
| C9 | C4 | C5 | N1 | 178.3° | 179.9° |
| C4 | C9 | C2 | C1 | 176.9° | 180.0° |
| C4 | C9 | C2 | C3 | 0.5° | 0.0° |
| C9 | C4 | N1 | C3 | 0.1° | 0.1° |
| C9 | C4 | N1 | H1 | 179.9° | 179.7° |
| C9 | C4 | C5 | H2 | 179.6° | 179.9° |
| C4 | C9 | C8 | H4 | 179.9° | 179.9° |
| C2 | C9 | C4 | C5 | 178.2° | 180.0° |
| C9 | C2 | C1 | C3 | 176.9° | 180.0° |
| C9 | C2 | C1 | N | 99.5° | 80.0° |
| C2 | C9 | C4 | N1 | 0.4° | 0.0° |
| C9 | C2 | C3 | N1 | 0.4° | 0.0° |
| C2 | C9 | C8 | H4 | 2.6° | 0.1° |
| C9 | C2 | C3 | H5 | 179.6° | 179.8° |
| C9 | C2 | C1 | H6 | 20.6° | 160.0° |
| C9 | C2 | C1 | H7 | 140.3° | 40.0° |
| C5 | C4 | N1 | C3 | 178.3° | 180.0° |
| C5 | C4 | N1 | H1 | 1.7° | 0.3° |
| C4 | C5 | C6 | H3 | 179.5° | 180.0° |
| C | N | C1 | C2 | 52.0° | 180.0° |
| C | N | C1 | H8 | 120.5° | 124.0° |
| C | N | C1 | H6 | 68.2° | 60.0° |
| C | N | C1 | H7 | 172.2° | 60.0° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| N | C | H10 | H12 | 120.0° | 120.0° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | N | H6 | 120.2° | 120.1° |
| C2 | C1 | N | H7 | 120.2° | 120.0° |
| C1 | C2 | C3 | N1 | 177.0° | 180.0° |
| C1 | C2 | C3 | H5 | 3.0° | 0.3° |
| C2 | C1 | H6 | H7 | 119.5° | 120.0° |
| C2 | C1 | N | H8 | 68.5° | 56.0° |
| N | C1 | C2 | C3 | 77.4° | 100.1° |
| N | C1 | H6 | H7 | 119.5° | 120.0° |
| C1 | N | C | H10 | 180.0° | 60.0° |
| C1 | N | C | H11 | 60.0° | 180.0° |
| C1 | N | C | H12 | 60.0° | 60.0° |
| C4 | N1 | C3 | C2 | 0.2° | 0.0° |
| C4 | N1 | C3 | H1 | 180.0° | 179.7° |
| N1 | C4 | C5 | H2 | 2.2° | 0.0° |
| C4 | N1 | C3 | H5 | 179.8° | 179.7° |
| C2 | C3 | N1 | H5 | 180.0° | 179.8° |
| C2 | C3 | N1 | H1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H6 | 162.5° | 19.9° |
| C3 | C2 | C1 | H7 | 42.8° | 139.9° |
| H1 | N1 | C3 | H5 | 0.2° | 0.1° |
| H2 | C5 | C6 | H3 | 0.5° | 0.0° |
| H6 | C1 | N | H8 | 171.4° | 64.0° |
| H7 | C1 | N | H8 | 51.7° | 176.0° |
| H8 | N | C | H10 | 59.5° | 176.0° |
| H8 | N | C | H11 | 60.5° | 56.0° |
| H8 | N | C | H12 | 179.5° | 64.0° |
| H10 | C | H11 | H12 | 120.0° | 119.9° |
