47B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.35Å | 1.35Å | |
| C1 | C | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| F1 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.47Å | |
| C6 | N | sing | 1.34Å | 1.30Å | Aromatic |
| C6 | C10 | doub | 1.37Å | 1.51Å | Aromatic |
| N | N1 | doub | 1.29Å | 1.36Å | Aromatic |
| C10 | N3 | sing | 1.36Å | 1.46Å | Aromatic |
| N1 | C7 | sing | 1.34Å | 1.40Å | Aromatic |
| N3 | C7 | sing | 1.37Å | 1.33Å | Aromatic |
| N3 | C9 | sing | 1.36Å | 1.46Å | Aromatic |
| C7 | N2 | doub | 1.32Å | 1.32Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.53Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.46Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | C1 | 119.8° | 119.9° |
| F | C | C5 | 119.5° | 119.9° |
| C | C1 | C2 | 118.8° | 120.1° |
| C1 | C | C5 | 120.8° | 120.2° |
| C | C1 | H6 | 120.6° | 120.0° |
| C1 | C2 | C3 | 120.9° | 119.9° |
| C1 | C2 | H5 | 119.6° | 120.0° |
| C2 | C1 | H6 | 120.6° | 119.9° |
| C | C5 | F1 | 118.8° | 120.0° |
| C | C5 | C4 | 121.4° | 120.1° |
| F1 | C5 | C4 | 119.7° | 120.0° |
| C5 | C4 | C3 | 118.7° | 119.9° |
| C5 | C4 | H1 | 120.7° | 120.1° |
| C2 | C3 | C4 | 119.5° | 119.8° |
| C2 | C3 | C6 | 120.1° | 120.1° |
| C3 | C2 | H5 | 119.6° | 120.1° |
| C4 | C3 | C6 | 120.4° | 120.1° |
| C3 | C4 | H1 | 120.6° | 120.1° |
| C3 | C6 | N | 115.7° | 120.0° |
| C3 | C6 | C10 | 117.8° | 120.0° |
| N | C6 | C10 | 126.5° | 120.0° |
| C6 | N | N1 | 118.6° | 121.6° |
| C6 | C10 | N3 | 108.9° | 118.4° |
| C6 | C10 | H4 | 125.6° | 120.8° |
| N | N1 | C7 | 122.0° | 121.2° |
| C10 | N3 | C7 | 124.4° | 119.2° |
| C10 | N3 | C9 | 126.0° | 133.5° |
| N3 | C10 | H4 | 125.6° | 120.8° |
| N1 | C7 | N3 | 119.5° | 119.6° |
| N1 | C7 | N2 | 127.4° | 132.6° |
| C7 | N3 | C9 | 109.6° | 107.3° |
| N3 | C7 | N2 | 113.0° | 107.8° |
| N3 | C9 | C8 | 103.3° | 107.1° |
| N3 | C9 | H3 | 128.4° | 126.5° |
| C7 | N2 | C8 | 110.1° | 109.2° |
| C9 | C8 | N2 | 103.6° | 108.6° |
| C9 | C8 | H2 | 128.2° | 125.7° |
| C8 | C9 | H3 | 128.3° | 126.4° |
| N2 | C8 | H2 | 128.2° | 125.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C1 | C5 | 179.5° | 180.0° |
| F | C | C1 | C2 | 179.4° | 179.7° |
| F | C | C5 | F1 | 3.4° | 0.1° |
| F | C | C5 | C4 | 179.7° | 180.0° |
| F | C | C1 | H6 | 0.5° | 0.0° |
| C | C1 | C2 | H6 | 180.0° | 179.7° |
| C1 | C | C5 | F1 | 176.1° | 180.0° |
| C1 | C | C5 | C4 | 0.8° | 0.1° |
| C | C1 | C2 | C3 | 0.3° | 0.6° |
| C | C1 | C2 | H5 | 179.7° | 180.0° |
| C2 | C1 | C | C5 | 0.1° | 0.3° |
| C1 | C2 | C3 | H5 | 180.0° | 179.4° |
| C1 | C2 | C3 | C4 | 0.4° | 0.6° |
| C1 | C2 | C3 | C6 | 178.0° | 179.4° |
| C | C5 | F1 | C4 | 177.0° | 179.9° |
| C | C5 | C4 | C3 | 1.5° | 0.1° |
| C | C5 | C4 | H1 | 178.5° | 179.7° |
| C5 | C | C1 | H6 | 180.0° | 180.0° |
| F1 | C5 | C4 | C3 | 175.4° | 180.0° |
| F1 | C5 | C4 | H1 | 4.6° | 0.4° |
| C5 | C4 | C3 | C2 | 1.3° | 0.3° |
| C5 | C4 | C3 | H1 | 180.0° | 179.6° |
| C5 | C4 | C3 | C6 | 177.1° | 179.7° |
| C2 | C3 | C4 | C6 | 178.4° | 180.0° |
| C2 | C3 | C6 | N | 24.0° | 180.0° |
| C2 | C3 | C6 | C10 | 153.8° | 0.3° |
| C2 | C3 | C4 | H1 | 178.7° | 180.0° |
| C3 | C2 | C1 | H6 | 179.8° | 179.7° |
| C4 | C3 | C6 | N | 154.4° | 0.0° |
| C4 | C3 | C6 | C10 | 27.8° | 179.7° |
| C4 | C3 | C2 | H5 | 179.6° | 180.0° |
| C3 | C6 | N | C10 | 177.6° | 179.7° |
| C3 | C6 | N | N1 | 174.1° | 179.7° |
| C3 | C6 | C10 | N3 | 172.5° | 179.7° |
| C6 | C3 | C4 | H1 | 2.9° | 0.0° |
| C3 | C6 | C10 | H4 | 7.5° | 0.2° |
| C6 | C3 | C2 | H5 | 2.0° | 0.0° |
| N | C6 | C10 | N3 | 5.1° | 0.0° |
| C6 | N | N1 | C7 | 0.6° | 0.0° |
| N | C6 | C10 | H4 | 174.9° | 179.9° |
| C10 | C6 | N | N1 | 3.5° | 0.0° |
| C6 | C10 | N3 | H4 | 180.0° | 179.9° |
| C6 | C10 | N3 | C7 | 3.0° | 0.0° |
| C6 | C10 | N3 | C9 | 179.4° | 180.0° |
| N | N1 | C7 | N3 | 2.5° | 0.0° |
| N | N1 | C7 | N2 | 176.9° | 180.0° |
| C10 | N3 | C7 | N1 | 0.3° | 0.0° |
| C10 | N3 | C7 | C9 | 177.0° | 180.0° |
| C10 | N3 | C7 | N2 | 179.2° | 180.0° |
| C10 | N3 | C9 | C8 | 176.9° | 180.0° |
| C10 | N3 | C9 | H3 | 3.0° | 0.0° |
| N1 | C7 | N3 | N2 | 179.5° | 180.0° |
| N1 | C7 | N3 | C9 | 176.7° | 180.0° |
| N1 | C7 | N2 | C8 | 179.0° | 180.0° |
| C7 | N3 | C9 | C8 | 6.2° | 0.0° |
| N3 | C7 | N2 | C8 | 0.5° | 0.0° |
| C7 | N3 | C9 | H3 | 173.9° | 179.9° |
| C7 | N3 | C10 | H4 | 177.0° | 180.0° |
| C9 | N3 | C7 | N2 | 3.9° | 0.0° |
| N3 | C9 | C8 | H3 | 180.0° | 179.9° |
| N3 | C9 | C8 | N2 | 6.1° | 0.0° |
| N3 | C9 | C8 | H2 | 173.9° | 179.9° |
| C9 | N3 | C10 | H4 | 0.5° | 0.1° |
| C7 | N2 | C8 | C9 | 4.3° | 0.0° |
| C7 | N2 | C8 | H2 | 175.7° | 179.9° |
| C9 | C8 | N2 | H2 | 180.0° | 179.9° |
| N2 | C8 | C9 | H3 | 174.0° | 179.9° |
| H2 | C8 | C9 | H3 | 6.1° | 0.0° |
| H5 | C2 | C1 | H6 | 0.3° | 0.3° |
