VDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C10 | doub | 1.21Å | 1.21Å | |
| O | C10 | sing | 1.34Å | 1.21Å | |
| C10 | C6 | sing | 1.51Å | 1.55Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.48Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.54Å | 1.53Å | |
| C6 | C9 | sing | 1.54Å | 1.55Å | |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | CL | sing | 1.74Å | 1.74Å | |
| C7 | C8 | sing | 1.54Å | 1.54Å | |
| C9 | C8 | sing | 1.54Å | 1.53Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.08Å | 1.08Å | |
| O | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C10 | O | 126.7° | 120.1° |
| O1 | C10 | C6 | 113.8° | 120.0° |
| O | C10 | C6 | 119.5° | 120.0° |
| C10 | O | H11 | 109.5° | 117.0° |
| C10 | C6 | C5 | 106.1° | 112.9° |
| C10 | C6 | C7 | 114.9° | 113.6° |
| C10 | C6 | C9 | 112.7° | 113.7° |
| C5 | C4 | C3 | 120.8° | 120.0° |
| C4 | C5 | C | 118.1° | 120.0° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C5 | C4 | H8 | 119.6° | 120.0° |
| C4 | C3 | C2 | 118.7° | 120.0° |
| C3 | C4 | H8 | 119.6° | 120.0° |
| C4 | C3 | H9 | 120.6° | 120.0° |
| C | C5 | C6 | 122.4° | 120.0° |
| C5 | C | C1 | 121.6° | 120.0° |
| C5 | C | H10 | 119.2° | 120.0° |
| C5 | C6 | C7 | 116.1° | 113.6° |
| C5 | C6 | C9 | 118.9° | 113.6° |
| C3 | C2 | C1 | 122.8° | 119.9° |
| C3 | C2 | CL | 118.2° | 120.0° |
| C2 | C3 | H9 | 120.7° | 120.0° |
| C | C1 | C2 | 118.0° | 120.0° |
| C | C1 | H7 | 121.0° | 120.1° |
| C1 | C | H10 | 119.2° | 119.9° |
| C7 | C6 | C9 | 88.0° | 87.1° |
| C6 | C7 | C8 | 90.5° | 87.1° |
| C6 | C7 | H1 | 114.0° | 113.7° |
| C6 | C7 | H2 | 114.0° | 113.7° |
| C6 | C9 | C8 | 90.1° | 87.1° |
| C6 | C9 | H5 | 114.1° | 113.6° |
| C6 | C9 | H6 | 114.1° | 113.7° |
| C1 | C2 | CL | 118.9° | 120.0° |
| C2 | C1 | H7 | 121.0° | 120.0° |
| C7 | C8 | C9 | 88.5° | 87.0° |
| C8 | C7 | H1 | 114.0° | 113.6° |
| C8 | C7 | H2 | 114.0° | 113.6° |
| C7 | C8 | H3 | 114.4° | 113.6° |
| C7 | C8 | H4 | 114.5° | 113.6° |
| C9 | C8 | H3 | 114.4° | 113.6° |
| C9 | C8 | H4 | 114.4° | 113.7° |
| C8 | C9 | H5 | 114.1° | 113.6° |
| C8 | C9 | H6 | 114.1° | 113.6° |
| H1 | C7 | H2 | 109.5° | 112.8° |
| H3 | C8 | H4 | 109.4° | 112.9° |
| H5 | C9 | H6 | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C10 | O | C6 | 179.3° | 179.9° |
| O1 | C10 | C6 | C5 | 82.9° | 129.6° |
| O1 | C10 | C6 | C7 | 46.7° | 1.6° |
| O1 | C10 | C6 | C9 | 145.4° | 99.1° |
| O1 | C10 | O | H11 | 0.0° | 0.1° |
| O | C10 | C6 | C5 | 97.7° | 50.3° |
| O | C10 | C6 | C7 | 132.6° | 178.5° |
| O | C10 | C6 | C9 | 33.9° | 81.0° |
| C10 | C6 | C5 | C4 | 87.2° | 103.1° |
| C10 | C6 | C5 | C | 94.6° | 76.9° |
| C10 | C6 | C5 | C7 | 129.0° | 131.2° |
| C10 | C6 | C5 | C9 | 128.1° | 131.3° |
| C10 | C6 | C7 | C9 | 114.1° | 114.6° |
| C10 | C6 | C7 | C8 | 127.0° | 89.2° |
| C10 | C6 | C9 | C8 | 129.2° | 89.1° |
| C10 | C6 | C7 | H1 | 10.3° | 156.2° |
| C10 | C6 | C7 | H2 | 116.3° | 25.4° |
| C10 | C6 | C9 | H5 | 114.2° | 25.4° |
| C10 | C6 | C9 | H6 | 12.6° | 156.3° |
| C6 | C10 | O | H11 | 179.3° | 180.0° |
| C5 | C4 | C3 | H8 | 180.0° | 179.7° |
| C4 | C5 | C | C6 | 178.2° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.5° |
| C4 | C5 | C | C1 | 1.0° | 0.0° |
| C4 | C5 | C6 | C7 | 143.9° | 125.7° |
| C4 | C5 | C6 | C9 | 40.9° | 28.2° |
| C5 | C4 | C3 | H9 | 179.9° | 180.0° |
| C4 | C5 | C | H10 | 178.9° | 180.0° |
| C3 | C4 | C5 | C | 1.4° | 0.2° |
| C3 | C4 | C5 | C6 | 176.9° | 179.8° |
| C4 | C3 | C2 | H9 | 180.0° | 179.6° |
| C4 | C3 | C2 | C1 | 1.6° | 0.5° |
| C4 | C3 | C2 | CL | 174.1° | 179.5° |
| C5 | C | C1 | H10 | 180.0° | 180.0° |
| C | C5 | C6 | C7 | 34.3° | 54.3° |
| C | C5 | C6 | C9 | 137.3° | 151.7° |
| C5 | C | C1 | C2 | 0.6° | 0.0° |
| C5 | C | C1 | H7 | 179.4° | 179.7° |
| C | C5 | C4 | H8 | 178.6° | 180.0° |
| C6 | C5 | C | C1 | 177.2° | 180.0° |
| C5 | C6 | C7 | C9 | 121.4° | 114.5° |
| C5 | C6 | C7 | C8 | 108.5° | 140.0° |
| C5 | C6 | C9 | C8 | 105.9° | 140.0° |
| C5 | C6 | C7 | H1 | 134.9° | 25.4° |
| C5 | C6 | C7 | H2 | 8.2° | 105.4° |
| C5 | C6 | C9 | H5 | 10.7° | 105.5° |
| C5 | C6 | C9 | H6 | 137.5° | 25.4° |
| C6 | C5 | C4 | H8 | 3.1° | 0.0° |
| C6 | C5 | C | H10 | 2.8° | 0.0° |
| C3 | C2 | C1 | C | 2.0° | 0.2° |
| C3 | C2 | C1 | CL | 175.7° | 180.0° |
| C3 | C2 | C1 | H7 | 178.0° | 179.9° |
| C2 | C3 | C4 | H8 | 179.9° | 179.8° |
| C | C1 | C2 | H7 | 180.0° | 179.7° |
| C | C1 | C2 | CL | 173.7° | 179.7° |
| C6 | C7 | C8 | H1 | 116.7° | 114.6° |
| C6 | C7 | C8 | H2 | 116.7° | 114.6° |
| C7 | C6 | C9 | C8 | 13.0° | 25.5° |
| C6 | C7 | H1 | H2 | 129.0° | 131.3° |
| C6 | C7 | C8 | H3 | 129.3° | 89.1° |
| C6 | C7 | C8 | H4 | 103.2° | 140.0° |
| C7 | C6 | C9 | H5 | 129.6° | 140.0° |
| C7 | C6 | C9 | H6 | 103.6° | 89.1° |
| C6 | C9 | C8 | H5 | 116.6° | 114.6° |
| C6 | C9 | C8 | H6 | 116.6° | 114.7° |
| C9 | C6 | C7 | H1 | 103.8° | 89.1° |
| C9 | C6 | C7 | H2 | 129.5° | 140.0° |
| C6 | C9 | C8 | H3 | 129.1° | 89.1° |
| C6 | C9 | C8 | H4 | 103.4° | 140.0° |
| C6 | C9 | H5 | H6 | 129.2° | 131.3° |
| C1 | C2 | C3 | H9 | 178.4° | 180.0° |
| C2 | C1 | C | H10 | 179.4° | 180.0° |
| CL | C2 | C1 | H7 | 6.2° | 0.1° |
| CL | C2 | C3 | H9 | 5.9° | 0.1° |
| C7 | C8 | C9 | H3 | 116.2° | 114.6° |
| C7 | C8 | C9 | H4 | 116.3° | 114.5° |
| C8 | C7 | H1 | H2 | 129.0° | 131.2° |
| C7 | C8 | H3 | H4 | 130.0° | 131.2° |
| C7 | C8 | C9 | H5 | 129.5° | 140.0° |
| C7 | C8 | C9 | H6 | 103.7° | 89.2° |
| C9 | C8 | C7 | H1 | 103.6° | 89.2° |
| C9 | C8 | C7 | H2 | 129.7° | 140.1° |
| C9 | C8 | H3 | H4 | 130.0° | 131.3° |
| C8 | C9 | H5 | H6 | 129.2° | 131.1° |
| H1 | C7 | C8 | H3 | 12.7° | 156.3° |
| H1 | C7 | C8 | H4 | 140.1° | 25.4° |
| H2 | C7 | C8 | H3 | 114.0° | 25.5° |
| H2 | C7 | C8 | H4 | 13.5° | 105.3° |
| H3 | C8 | C9 | H5 | 114.3° | 25.5° |
| H3 | C8 | C9 | H6 | 12.5° | 156.2° |
| H4 | C8 | C9 | H5 | 13.2° | 105.4° |
| H4 | C8 | C9 | H6 | 140.0° | 25.3° |
| H7 | C1 | C | H10 | 0.6° | 0.3° |
| H8 | C4 | C3 | H9 | 0.1° | 0.2° |
