3N8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| O8 | C2 | sing | 1.36Å | 1.37Å | |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | F9 | sing | 1.35Å | 1.38Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| O7 | H4 | sing | 0.97Å | 0.95Å | |
| O8 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C1 | C6 | 119.6° | 120.0° |
| O7 | C1 | C2 | 120.7° | 120.1° |
| C1 | O7 | H4 | 109.5° | 114.0° |
| C6 | C1 | C2 | 119.7° | 119.9° |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C1 | C6 | H3 | 120.0° | 119.9° |
| C1 | C2 | O8 | 119.3° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| O8 | C2 | C3 | 120.2° | 120.0° |
| C2 | O8 | H5 | 109.5° | 114.0° |
| C6 | C5 | C4 | 121.7° | 120.1° |
| C6 | C5 | H2 | 119.2° | 120.0° |
| C5 | C6 | H3 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H1 | 119.9° | 120.0° |
| C5 | C4 | C3 | 118.0° | 120.1° |
| C5 | C4 | F9 | 120.0° | 119.9° |
| C4 | C5 | H2 | 119.1° | 119.9° |
| C3 | C4 | F9 | 122.0° | 120.0° |
| C4 | C3 | H1 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C1 | C6 | C2 | 179.3° | 179.7° |
| O7 | C1 | C2 | O8 | 0.6° | 0.3° |
| O7 | C1 | C6 | C5 | 180.0° | 179.7° |
| O7 | C1 | C2 | C3 | 179.9° | 179.7° |
| O7 | C1 | C6 | H3 | 0.0° | 0.3° |
| C6 | C1 | C2 | O8 | 178.7° | 180.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | H2 | 179.5° | 180.0° |
| C6 | C1 | O7 | H4 | 180.0° | 90.0° |
| C1 | C2 | O8 | C3 | 179.3° | 179.9° |
| C2 | C1 | C6 | C5 | 0.7° | 0.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H1 | 179.7° | 180.0° |
| C2 | C1 | C6 | H3 | 179.3° | 180.0° |
| C2 | C1 | O7 | H4 | 0.7° | 89.7° |
| C1 | C2 | O8 | H5 | 180.0° | 90.0° |
| O8 | C2 | C3 | C4 | 179.1° | 180.0° |
| O8 | C2 | C3 | H1 | 0.9° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C6 | C5 | C4 | F9 | 178.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | F9 | 179.0° | 180.0° |
| C3 | C2 | O8 | H5 | 0.7° | 90.0° |
| C5 | C4 | C3 | F9 | 178.9° | 179.9° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 179.5° | 180.0° |
| C3 | C4 | C5 | H2 | 179.9° | 180.0° |
| F9 | C4 | C3 | H1 | 1.1° | 0.1° |
| F9 | C4 | C5 | H2 | 1.1° | 0.1° |
| H2 | C5 | C6 | H3 | 0.5° | 0.0° |
