KML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C12 | sing | 1.36Å | 1.37Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C2 | sing | 1.35Å | 1.38Å | |
| O1 | C3 | sing | 1.43Å | 1.46Å | |
| C2 | C1 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C10 | sing | 1.53Å | 1.51Å | |
| C1 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.47Å | |
| C14 | O3 | sing | 1.36Å | 1.36Å | |
| C10 | C | sing | 1.52Å | 1.50Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C12 | C11 | 119.4° | 119.7° |
| O2 | C12 | C13 | 119.4° | 119.6° |
| C12 | O2 | H2 | 109.5° | 114.0° |
| C9 | C8 | C7 | 120.3° | 120.0° |
| C8 | C9 | C4 | 120.7° | 120.0° |
| C8 | C9 | H6 | 119.7° | 120.0° |
| C9 | C8 | H7 | 119.8° | 120.0° |
| C8 | C7 | C6 | 119.6° | 120.0° |
| C7 | C8 | H7 | 119.9° | 120.0° |
| C8 | C7 | H8 | 120.2° | 120.0° |
| C12 | C11 | C2 | 119.0° | 120.2° |
| C11 | C12 | C13 | 121.0° | 120.7° |
| C12 | C11 | H11 | 120.5° | 119.9° |
| C11 | C2 | O1 | 116.2° | 119.9° |
| C11 | C2 | C1 | 121.8° | 119.3° |
| C2 | C11 | H11 | 120.5° | 119.9° |
| C9 | C4 | C3 | 120.7° | 120.0° |
| C9 | C4 | C5 | 118.5° | 120.0° |
| C4 | C9 | H6 | 119.6° | 120.0° |
| C7 | C6 | C5 | 120.3° | 120.0° |
| C6 | C7 | H8 | 120.2° | 120.0° |
| C7 | C6 | H9 | 119.8° | 120.0° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C12 | C13 | H12 | 120.1° | 120.0° |
| C2 | O1 | C3 | 117.2° | 118.7° |
| O1 | C2 | C1 | 121.8° | 120.8° |
| O1 | C3 | C4 | 107.4° | 109.5° |
| O1 | C3 | C10 | 113.5° | 109.4° |
| O1 | C3 | H1 | 108.2° | 109.5° |
| C2 | C1 | C14 | 117.7° | 120.3° |
| C2 | C1 | C | 120.5° | 119.1° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C4 | C3 | C10 | 112.4° | 109.5° |
| C4 | C3 | H1 | 107.6° | 109.5° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C4 | C5 | H10 | 119.7° | 120.0° |
| C5 | C6 | H9 | 119.8° | 120.0° |
| C6 | C5 | H10 | 119.7° | 119.9° |
| C13 | C14 | C1 | 120.7° | 119.5° |
| C13 | C14 | O3 | 118.0° | 120.2° |
| C14 | C13 | H12 | 120.1° | 120.0° |
| C3 | C10 | C | 112.0° | 107.2° |
| C10 | C3 | H1 | 107.5° | 109.5° |
| C3 | C10 | H4 | 108.8° | 109.9° |
| C3 | C10 | H5 | 108.8° | 109.9° |
| C14 | C1 | C | 121.8° | 120.7° |
| C1 | C14 | O3 | 121.3° | 120.3° |
| C1 | C | C10 | 116.7° | 116.6° |
| C1 | C | O | 122.5° | 121.7° |
| C14 | O3 | H3 | 109.5° | 114.1° |
| C10 | C | O | 120.8° | 121.8° |
| C | C10 | H4 | 108.8° | 109.9° |
| C | C10 | H5 | 108.8° | 109.9° |
| H4 | C10 | H5 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C12 | C11 | C13 | 176.1° | 180.0° |
| O2 | C12 | C11 | C2 | 173.0° | 179.9° |
| O2 | C12 | C13 | C14 | 174.7° | 179.9° |
| O2 | C12 | C11 | H11 | 7.0° | 0.1° |
| O2 | C12 | C13 | H12 | 5.4° | 0.1° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C8 | C9 | C4 | H6 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.2° | 0.0° |
| C8 | C9 | C4 | C3 | 179.6° | 180.0° |
| C8 | C9 | C4 | C5 | 0.5° | 0.3° |
| C9 | C8 | C7 | H8 | 179.8° | 180.0° |
| C7 | C8 | C9 | C4 | 0.4° | 0.0° |
| C8 | C7 | C6 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.6° | 0.2° |
| C7 | C8 | C9 | H6 | 179.6° | 180.0° |
| C8 | C7 | C6 | H9 | 179.3° | 180.0° |
| C12 | C11 | C2 | H11 | 180.0° | 180.0° |
| C12 | C11 | C2 | O1 | 173.5° | 179.5° |
| C12 | C11 | C2 | C1 | 2.4° | 0.2° |
| C11 | C12 | C13 | C14 | 1.5° | 0.1° |
| C11 | C12 | O2 | H2 | 180.0° | 90.0° |
| C11 | C12 | C13 | H12 | 178.5° | 179.9° |
| C2 | C11 | C12 | C13 | 3.2° | 0.0° |
| C11 | C2 | O1 | C1 | 175.9° | 179.7° |
| C11 | C2 | O1 | C3 | 163.3° | 157.7° |
| C11 | C2 | C1 | C14 | 0.0° | 0.4° |
| C11 | C2 | C1 | C | 178.2° | 179.3° |
| C9 | C4 | C3 | O1 | 3.3° | 34.6° |
| C9 | C4 | C3 | C5 | 179.9° | 179.7° |
| C9 | C4 | C5 | C6 | 0.1° | 0.5° |
| C9 | C4 | C3 | C10 | 122.2° | 85.3° |
| C9 | C4 | C3 | H1 | 119.6° | 154.7° |
| C4 | C9 | C8 | H7 | 179.5° | 179.9° |
| C9 | C4 | C5 | H10 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 0.5° | 0.5° |
| C7 | C6 | C5 | H9 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 179.9° | 180.0° |
| C7 | C6 | C5 | H10 | 179.4° | 179.8° |
| C12 | C13 | C14 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | C1 | 1.0° | 0.1° |
| C12 | C13 | C14 | O3 | 177.8° | 179.9° |
| C13 | C12 | O2 | H2 | 3.8° | 90.1° |
| C13 | C12 | C11 | H11 | 176.8° | 180.0° |
| C2 | O1 | C3 | C4 | 169.0° | 172.5° |
| C2 | O1 | C3 | C10 | 44.1° | 52.5° |
| O1 | C2 | C1 | C14 | 175.6° | 179.3° |
| O1 | C2 | C1 | C | 2.6° | 1.0° |
| C2 | O1 | C3 | H1 | 75.1° | 67.5° |
| O1 | C2 | C11 | H11 | 6.5° | 0.5° |
| C3 | O1 | C2 | C1 | 20.8° | 22.6° |
| O1 | C3 | C4 | C10 | 125.5° | 119.9° |
| O1 | C3 | C4 | H1 | 116.3° | 120.1° |
| O1 | C3 | C4 | C5 | 176.8° | 145.1° |
| O1 | C3 | C10 | H1 | 119.6° | 120.0° |
| O1 | C3 | C10 | C | 48.4° | 58.7° |
| O1 | C3 | C10 | H4 | 72.0° | 60.7° |
| O1 | C3 | C10 | H5 | 168.8° | 178.1° |
| C2 | C1 | C14 | C13 | 1.7° | 0.4° |
| C2 | C1 | C14 | C | 178.2° | 179.7° |
| C2 | C1 | C14 | O3 | 177.0° | 179.8° |
| C2 | C1 | C | C10 | 8.7° | 12.4° |
| C2 | C1 | C | O | 172.1° | 167.7° |
| C1 | C2 | C11 | H11 | 177.6° | 179.8° |
| C3 | C4 | C5 | C6 | 179.9° | 179.8° |
| C4 | C3 | C10 | H1 | 118.2° | 120.0° |
| C4 | C3 | C10 | C | 170.6° | 178.7° |
| C4 | C3 | C10 | H4 | 50.2° | 59.3° |
| C4 | C3 | C10 | H5 | 69.1° | 61.9° |
| C3 | C4 | C9 | H6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H10 | 0.1° | 0.0° |
| C4 | C5 | C6 | H10 | 180.0° | 179.8° |
| C5 | C4 | C3 | C10 | 57.7° | 95.0° |
| C5 | C4 | C3 | H1 | 60.6° | 25.0° |
| C5 | C4 | C9 | H6 | 179.5° | 179.7° |
| C4 | C5 | C6 | H9 | 179.5° | 179.7° |
| C5 | C6 | C7 | H8 | 179.3° | 179.8° |
| C13 | C14 | C1 | O3 | 178.7° | 179.8° |
| C13 | C14 | C1 | C | 176.5° | 179.3° |
| C13 | C14 | O3 | H3 | 179.2° | 89.8° |
| C3 | C10 | C | C1 | 31.1° | 40.2° |
| C3 | C10 | C | H4 | 120.4° | 119.4° |
| C3 | C10 | C | H5 | 120.4° | 119.4° |
| C3 | C10 | C | O | 149.7° | 139.8° |
| C3 | C10 | H4 | H5 | 118.8° | 121.1° |
| C14 | C1 | C | C10 | 169.4° | 167.9° |
| C14 | C1 | C | O | 9.8° | 12.0° |
| C1 | C14 | O3 | H3 | 0.5° | 90.0° |
| C1 | C14 | C13 | H12 | 179.0° | 179.8° |
| C | C1 | C14 | O3 | 4.8° | 0.5° |
| C1 | C | C10 | O | 179.2° | 180.0° |
| C1 | C | C10 | H4 | 89.3° | 79.2° |
| C1 | C | C10 | H5 | 151.5° | 159.7° |
| O3 | C14 | C13 | H12 | 2.2° | 0.0° |
| C | C10 | C3 | H1 | 71.2° | 61.3° |
| C | C10 | H4 | H5 | 118.8° | 121.1° |
| O | C | C10 | H4 | 89.9° | 100.7° |
| O | C | C10 | H5 | 29.3° | 20.4° |
| H1 | C3 | C10 | H4 | 168.4° | 179.3° |
| H1 | C3 | C10 | H5 | 49.2° | 58.1° |
| H6 | C9 | C8 | H7 | 0.5° | 0.0° |
| H7 | C8 | C7 | H8 | 0.2° | 0.0° |
| H8 | C7 | C6 | H9 | 0.7° | 0.0° |
| H9 | C6 | C5 | H10 | 0.6° | 0.0° |
