DEN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.46Å | |
| C1 | C8 | sing | 1.51Å | 1.45Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | doub | 1.32Å | 1.48Å | |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C9 | sing | 1.47Å | 1.49Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8 | 107.3° | 105.4° |
| C2 | C1 | H11 | 113.0° | 110.3° |
| C2 | C1 | H12 | 113.0° | 110.3° |
| C1 | C2 | C3 | 108.0° | 108.3° |
| C1 | C2 | H2 | 125.6° | 125.8° |
| C8 | C1 | H11 | 113.0° | 110.2° |
| C8 | C1 | H12 | 113.0° | 110.2° |
| C1 | C8 | C7 | 129.2° | 133.2° |
| C1 | C8 | C9 | 109.7° | 106.3° |
| H11 | C1 | H12 | 97.5° | 110.3° |
| C3 | C2 | H2 | 126.4° | 125.9° |
| C2 | C3 | C9 | 105.2° | 111.1° |
| C2 | C3 | H3 | 127.1° | 124.4° |
| C9 | C3 | H3 | 127.6° | 124.5° |
| C3 | C9 | C4 | 130.1° | 131.9° |
| C3 | C9 | C8 | 109.6° | 108.9° |
| C5 | C4 | C9 | 118.4° | 119.9° |
| C5 | C4 | H4 | 121.5° | 120.1° |
| C4 | C5 | C6 | 122.2° | 120.4° |
| C4 | C5 | H5 | 119.1° | 119.8° |
| C9 | C4 | H4 | 120.1° | 120.1° |
| C4 | C9 | C8 | 120.2° | 119.2° |
| C6 | C5 | H5 | 118.7° | 119.8° |
| C5 | C6 | C7 | 119.7° | 120.1° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C7 | C6 | H6 | 120.2° | 119.9° |
| C6 | C7 | C8 | 118.4° | 119.9° |
| C6 | C7 | H7 | 120.1° | 120.0° |
| C8 | C7 | H7 | 121.5° | 120.1° |
| C7 | C8 | C9 | 121.0° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8 | H11 | 125.2° | 119.0° |
| C2 | C1 | C8 | H12 | 125.2° | 119.0° |
| C2 | C1 | H11 | H12 | 119.0° | 122.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C9 | 0.8° | 0.0° |
| C1 | C2 | C3 | H3 | 179.2° | 180.0° |
| C2 | C1 | C8 | C7 | 179.5° | 180.0° |
| C2 | C1 | C8 | C9 | 3.4° | 0.0° |
| C8 | C1 | H11 | H12 | 118.9° | 122.0° |
| C8 | C1 | C2 | C3 | 1.5° | 0.0° |
| C8 | C1 | C2 | H2 | 178.6° | 180.0° |
| C1 | C8 | C9 | C3 | 4.0° | 0.0° |
| C1 | C8 | C9 | C4 | 179.9° | 180.0° |
| C1 | C8 | C7 | C6 | 178.8° | 180.0° |
| C1 | C8 | C7 | C9 | 175.7° | 180.0° |
| C1 | C8 | C7 | H7 | 1.2° | 0.0° |
| H11 | C1 | C2 | C3 | 126.7° | 119.0° |
| H11 | C1 | C2 | H2 | 53.3° | 61.0° |
| H11 | C1 | C8 | C7 | 55.3° | 61.0° |
| H11 | C1 | C8 | C9 | 128.7° | 119.0° |
| H12 | C1 | C2 | C3 | 123.7° | 119.0° |
| H12 | C1 | C2 | H2 | 56.3° | 61.0° |
| H12 | C1 | C8 | C7 | 54.3° | 61.0° |
| H12 | C1 | C8 | C9 | 121.8° | 119.0° |
| C2 | C3 | C9 | H3 | 180.0° | 180.0° |
| C2 | C3 | C9 | C4 | 178.6° | 180.0° |
| C2 | C3 | C9 | C8 | 3.0° | 0.0° |
| H2 | C2 | C3 | C9 | 179.1° | 180.0° |
| H2 | C2 | C3 | H3 | 0.8° | 0.0° |
| C3 | C9 | C4 | C5 | 178.2° | 180.0° |
| C3 | C9 | C4 | C8 | 175.2° | 180.0° |
| C3 | C9 | C4 | H4 | 1.8° | 0.0° |
| C3 | C9 | C8 | C7 | 179.5° | 180.0° |
| H3 | C3 | C9 | C4 | 1.4° | 0.0° |
| H3 | C3 | C9 | C8 | 177.0° | 180.0° |
| C5 | C4 | C9 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.2° | 0.0° |
| C4 | C5 | C6 | H6 | 177.8° | 180.0° |
| C5 | C4 | C9 | C8 | 3.0° | 0.0° |
| C9 | C4 | C5 | C6 | 2.4° | 0.0° |
| C9 | C4 | C5 | H5 | 177.6° | 180.0° |
| C4 | C9 | C8 | C7 | 3.4° | 0.0° |
| H4 | C4 | C5 | C6 | 177.6° | 180.0° |
| H4 | C4 | C5 | H5 | 2.4° | 0.0° |
| H4 | C4 | C9 | C8 | 177.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 2.4° | 0.0° |
| C5 | C6 | C7 | H7 | 177.6° | 180.0° |
| H5 | C5 | C6 | C7 | 177.8° | 180.0° |
| H5 | C5 | C6 | H6 | 2.2° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 3.1° | 0.0° |
| H6 | C6 | C7 | C8 | 177.6° | 180.0° |
| H6 | C6 | C7 | H7 | 2.4° | 0.0° |
| H7 | C7 | C8 | C9 | 176.9° | 180.0° |
