71B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| F8 | C3 | sing | 1.35Å | 1.35Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| N9 | C5 | sing | 1.40Å | 1.49Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.37Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å | |
| N9 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 118.6° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.4° | 109.5° |
| O1 | C1 | H3 | 109.4° | 109.5° |
| F8 | C3 | C4 | 120.0° | 120.0° |
| F8 | C3 | C2 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | C2 | 119.9° | 119.9° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | N9 | 119.2° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C3 | C2 | O1 | 119.1° | 120.0° |
| C3 | C2 | C7 | 120.2° | 120.0° |
| N9 | C5 | C6 | 120.5° | 120.0° |
| C5 | N9 | H7 | 109.5° | 120.0° |
| C5 | N9 | H8 | 109.4° | 120.0° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C5 | C6 | H5 | 120.2° | 120.0° |
| O1 | C2 | C7 | 120.6° | 120.0° |
| C2 | C7 | C6 | 120.1° | 120.1° |
| C2 | C7 | H6 | 119.9° | 119.9° |
| C7 | C6 | H5 | 120.2° | 120.0° |
| C6 | C7 | H6 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H7 | N9 | H8 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 55.1° | 179.7° |
| C1 | O1 | C2 | C7 | 124.5° | 0.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| F8 | C3 | C4 | C2 | 179.8° | 180.0° |
| F8 | C3 | C4 | C5 | 179.8° | 180.0° |
| F8 | C3 | C2 | O1 | 0.6° | 0.0° |
| F8 | C3 | C2 | C7 | 179.7° | 179.8° |
| F8 | C3 | C4 | H4 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | N9 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C3 | C2 | O1 | 179.6° | 180.0° |
| C4 | C3 | C2 | C7 | 0.0° | 0.2° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | N9 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.2° |
| C4 | C5 | C6 | H5 | 179.8° | 180.0° |
| C4 | C5 | N9 | H7 | 180.0° | 0.0° |
| C4 | C5 | N9 | H8 | 60.0° | 180.0° |
| C3 | C2 | O1 | C7 | 179.6° | 179.7° |
| C3 | C2 | C7 | C6 | 0.0° | 0.5° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | C7 | H6 | 180.0° | 179.7° |
| N9 | C5 | C6 | C7 | 179.9° | 179.8° |
| N9 | C5 | C4 | H4 | 0.1° | 0.0° |
| N9 | C5 | C6 | H5 | 0.2° | 0.0° |
| C5 | N9 | H7 | H8 | 120.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.1° | 0.5° |
| C5 | C6 | C7 | H5 | 180.0° | 179.8° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C5 | C6 | C7 | H6 | 179.9° | 179.7° |
| C6 | C5 | N9 | H7 | 0.0° | 180.0° |
| C6 | C5 | N9 | H8 | 120.0° | 0.1° |
| O1 | C2 | C7 | C6 | 179.6° | 179.8° |
| C2 | O1 | C1 | H1 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C7 | H6 | 0.4° | 0.0° |
| C2 | C7 | C6 | H6 | 180.0° | 179.8° |
| C2 | C7 | C6 | H5 | 179.9° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C6 | C7 | H6 | 0.1° | 0.1° |
