7DV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O9 | C4 | sing | 1.36Å | 1.34Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.50Å | |
| C1 | O1 | sing | 1.36Å | 1.37Å | |
| O9 | H1 | sing | 0.97Å | 0.95Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O9 | C4 | C5 | 118.1° | 120.0° |
| O9 | C4 | C3 | 120.9° | 119.9° |
| C4 | O9 | H1 | 109.5° | 114.0° |
| C5 | C4 | C3 | 121.0° | 120.1° |
| C4 | C5 | C6 | 119.1° | 120.0° |
| C4 | C5 | H2 | 120.5° | 120.1° |
| C4 | C3 | C2 | 119.1° | 120.0° |
| C4 | C3 | H4 | 120.5° | 120.0° |
| C5 | C6 | C1 | 121.3° | 120.0° |
| C6 | C5 | H2 | 120.5° | 120.0° |
| C5 | C6 | H3 | 119.3° | 120.0° |
| C3 | C2 | C1 | 121.0° | 120.0° |
| C3 | C2 | C7 | 119.4° | 120.0° |
| C2 | C3 | H4 | 120.5° | 120.0° |
| C6 | C1 | C2 | 118.5° | 120.0° |
| C6 | C1 | O1 | 120.4° | 120.0° |
| C1 | C6 | H3 | 119.3° | 120.0° |
| C1 | C2 | C7 | 119.6° | 120.0° |
| C2 | C1 | O1 | 121.1° | 120.0° |
| C2 | C7 | H6 | 109.5° | 109.5° |
| C2 | C7 | H7 | 109.5° | 109.5° |
| C2 | C7 | H8 | 109.5° | 109.5° |
| C1 | O1 | H5 | 109.5° | 114.0° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H8 | 109.4° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O9 | C4 | C5 | C3 | 179.7° | 179.7° |
| O9 | C4 | C5 | C6 | 179.1° | 180.0° |
| O9 | C4 | C3 | C2 | 178.9° | 180.0° |
| O9 | C4 | C5 | H2 | 0.9° | 0.0° |
| O9 | C4 | C3 | H4 | 1.1° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.2° |
| C4 | C5 | C6 | C1 | 0.8° | 0.0° |
| C5 | C4 | O9 | H1 | 180.0° | 90.0° |
| C4 | C5 | C6 | H3 | 179.3° | 180.0° |
| C5 | C4 | C3 | H4 | 179.2° | 179.8° |
| C3 | C4 | C5 | C6 | 0.6° | 0.2° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.1° | 0.0° |
| C4 | C3 | C2 | C7 | 179.7° | 180.0° |
| C3 | C4 | O9 | H1 | 0.3° | 90.3° |
| C3 | C4 | C5 | H2 | 179.4° | 179.8° |
| C5 | C6 | C1 | H3 | 180.0° | 180.0° |
| C5 | C6 | C1 | C2 | 1.1° | 0.3° |
| C5 | C6 | C1 | O1 | 179.8° | 180.0° |
| C3 | C2 | C1 | C6 | 1.2° | 0.3° |
| C3 | C2 | C1 | C7 | 178.5° | 179.9° |
| C3 | C2 | C1 | O1 | 179.9° | 180.0° |
| C3 | C2 | C7 | H6 | 90.7° | 90.0° |
| C3 | C2 | C7 | H7 | 149.3° | 150.0° |
| C3 | C2 | C7 | H8 | 29.3° | 30.0° |
| C6 | C1 | C2 | O1 | 178.7° | 179.7° |
| C6 | C1 | C2 | C7 | 179.8° | 179.7° |
| C1 | C6 | C5 | H2 | 179.2° | 180.0° |
| C6 | C1 | O1 | H5 | 180.0° | 90.0° |
| C2 | C1 | C6 | H3 | 179.0° | 179.7° |
| C1 | C2 | C3 | H4 | 178.9° | 180.0° |
| C2 | C1 | O1 | H5 | 1.3° | 89.7° |
| C1 | C2 | C7 | H6 | 90.7° | 89.9° |
| C1 | C2 | C7 | H7 | 29.3° | 30.1° |
| C1 | C2 | C7 | H8 | 149.3° | 150.1° |
| C7 | C2 | C1 | O1 | 1.5° | 0.1° |
| C7 | C2 | C3 | H4 | 0.4° | 0.0° |
| C2 | C7 | H6 | H7 | 120.0° | 120.0° |
| C2 | C7 | H6 | H8 | 120.0° | 120.0° |
| C2 | C7 | H7 | H8 | 120.0° | 120.0° |
| O1 | C1 | C6 | H3 | 0.3° | 0.0° |
| H2 | C5 | C6 | H3 | 0.8° | 0.0° |
| H6 | C7 | H7 | H8 | 120.0° | 120.0° |
