83D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C8 | sing | 1.36Å | 1.35Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | doub | 1.35Å | 1.23Å | |
| C3 | C2 | sing | 1.47Å | 1.44Å | |
| C4 | F | sing | 1.35Å | 1.35Å | |
| C2 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C | O | sing | 1.36Å | 1.36Å | |
| C | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O2 | sing | 1.36Å | 1.38Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| O | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C8 | C7 | 122.3° | 119.9° |
| O1 | C8 | C9 | 117.7° | 119.9° |
| C8 | O1 | H8 | 109.5° | 114.0° |
| C8 | C7 | C6 | 119.9° | 120.1° |
| C7 | C8 | C9 | 120.0° | 120.2° |
| C8 | C7 | H9 | 120.0° | 120.0° |
| C7 | C6 | C5 | 120.4° | 119.9° |
| C7 | C6 | H2 | 119.8° | 120.1° |
| C6 | C7 | H9 | 120.0° | 119.9° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C8 | C9 | H5 | 120.1° | 120.0° |
| C6 | C5 | C10 | 119.0° | 119.8° |
| C6 | C5 | C4 | 121.5° | 120.1° |
| C5 | C6 | H2 | 119.8° | 120.1° |
| C9 | C10 | C5 | 120.9° | 119.9° |
| C10 | C9 | H5 | 120.1° | 120.0° |
| C9 | C10 | H6 | 119.6° | 120.0° |
| C10 | C5 | C4 | 119.5° | 120.1° |
| C5 | C10 | H6 | 119.6° | 120.1° |
| C5 | C4 | C3 | 123.3° | 120.0° |
| C5 | C4 | F | 116.1° | 120.0° |
| C4 | C3 | C2 | 123.4° | 120.0° |
| C3 | C4 | F | 120.6° | 120.0° |
| C4 | C3 | H4 | 118.3° | 119.9° |
| C3 | C2 | C1 | 121.5° | 120.1° |
| C3 | C2 | C11 | 119.2° | 120.1° |
| C2 | C3 | H4 | 118.3° | 120.1° |
| C1 | C2 | C11 | 119.2° | 119.8° |
| C2 | C1 | C | 120.1° | 119.9° |
| C2 | C1 | H3 | 120.0° | 120.0° |
| C2 | C11 | C12 | 120.4° | 119.9° |
| C2 | C11 | H7 | 119.8° | 120.1° |
| C1 | C | O | 119.1° | 119.9° |
| C1 | C | C13 | 120.7° | 120.1° |
| C | C1 | H3 | 119.9° | 120.1° |
| C11 | C12 | C13 | 120.6° | 120.1° |
| C11 | C12 | O2 | 117.9° | 120.0° |
| C12 | C11 | H7 | 119.8° | 120.0° |
| O | C | C13 | 120.2° | 120.0° |
| C | O | H11 | 109.5° | 114.0° |
| C | C13 | C12 | 119.0° | 120.3° |
| C | C13 | H1 | 120.5° | 119.8° |
| C13 | C12 | O2 | 121.5° | 120.0° |
| C12 | C13 | H1 | 120.5° | 119.9° |
| C12 | O2 | H10 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C8 | C7 | C9 | 179.1° | 179.2° |
| O1 | C8 | C7 | C6 | 179.1° | 179.7° |
| O1 | C8 | C9 | C10 | 179.2° | 180.0° |
| O1 | C8 | C9 | H5 | 0.8° | 0.0° |
| O1 | C8 | C7 | H9 | 0.9° | 0.8° |
| C8 | C7 | C6 | H9 | 180.0° | 179.5° |
| C8 | C7 | C6 | C5 | 0.6° | 0.1° |
| C7 | C8 | C9 | C10 | 0.1° | 0.9° |
| C8 | C7 | C6 | H2 | 179.4° | 179.7° |
| C7 | C8 | C9 | H5 | 179.9° | 179.2° |
| C7 | C8 | O1 | H8 | 180.0° | 90.8° |
| C6 | C7 | C8 | C9 | 0.0° | 0.6° |
| C7 | C6 | C5 | H2 | 180.0° | 179.6° |
| C7 | C6 | C5 | C10 | 1.2° | 0.4° |
| C7 | C6 | C5 | C4 | 177.5° | 179.7° |
| C8 | C9 | C10 | H5 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 0.5° | 0.6° |
| C8 | C9 | C10 | H6 | 179.5° | 179.5° |
| C9 | C8 | O1 | H8 | 0.9° | 90.0° |
| C9 | C8 | C7 | H9 | 180.0° | 180.0° |
| C6 | C5 | C10 | C9 | 1.1° | 0.1° |
| C6 | C5 | C10 | C4 | 178.7° | 179.9° |
| C6 | C5 | C4 | C3 | 8.2° | 180.0° |
| C6 | C5 | C4 | F | 170.4° | 0.1° |
| C6 | C5 | C10 | H6 | 178.8° | 179.9° |
| C5 | C6 | C7 | H9 | 179.4° | 179.4° |
| C9 | C10 | C5 | H6 | 180.0° | 180.0° |
| C9 | C10 | C5 | C4 | 177.6° | 179.9° |
| C10 | C5 | C4 | C3 | 170.5° | 0.1° |
| C10 | C5 | C4 | F | 10.9° | 180.0° |
| C10 | C5 | C6 | H2 | 178.8° | 180.0° |
| C5 | C10 | C9 | H5 | 179.5° | 179.5° |
| C5 | C4 | C3 | F | 178.6° | 179.9° |
| C5 | C4 | C3 | C2 | 176.1° | 173.4° |
| C4 | C5 | C6 | H2 | 2.5° | 0.1° |
| C5 | C4 | C3 | H4 | 3.9° | 6.6° |
| C4 | C5 | C10 | H6 | 2.4° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 130.8° | 10.2° |
| C4 | C3 | C2 | C11 | 51.3° | 170.0° |
| C2 | C3 | C4 | F | 5.2° | 6.5° |
| C3 | C2 | C1 | C11 | 177.9° | 179.8° |
| C3 | C2 | C1 | C | 175.7° | 180.0° |
| C3 | C2 | C11 | C12 | 175.6° | 180.0° |
| C3 | C2 | C1 | H3 | 4.3° | 0.0° |
| C3 | C2 | C11 | H7 | 4.4° | 0.0° |
| F | C4 | C3 | H4 | 174.8° | 173.5° |
| C2 | C1 | C | H3 | 180.0° | 180.0° |
| C1 | C2 | C11 | C12 | 2.3° | 0.2° |
| C2 | C1 | C | O | 177.9° | 180.0° |
| C2 | C1 | C | C13 | 0.9° | 0.1° |
| C1 | C2 | C3 | H4 | 49.2° | 169.8° |
| C1 | C2 | C11 | H7 | 177.7° | 179.8° |
| C11 | C2 | C1 | C | 2.2° | 0.2° |
| C2 | C11 | C12 | H7 | 180.0° | 180.0° |
| C2 | C11 | C12 | C13 | 1.1° | 0.1° |
| C2 | C11 | C12 | O2 | 176.9° | 180.0° |
| C11 | C2 | C1 | H3 | 177.8° | 179.8° |
| C11 | C2 | C3 | H4 | 128.7° | 10.0° |
| C1 | C | O | C13 | 178.9° | 180.0° |
| C1 | C | C13 | C12 | 0.3° | 0.3° |
| C1 | C | C13 | H1 | 179.7° | 180.0° |
| C1 | C | O | H11 | 180.0° | 90.1° |
| C11 | C12 | C13 | C | 0.2° | 0.3° |
| C11 | C12 | C13 | O2 | 178.0° | 180.0° |
| C11 | C12 | C13 | H1 | 179.8° | 180.0° |
| C11 | C12 | O2 | H10 | 180.0° | 90.0° |
| O | C | C13 | C12 | 179.1° | 179.7° |
| O | C | C13 | H1 | 0.9° | 0.0° |
| O | C | C1 | H3 | 2.0° | 0.0° |
| C | C13 | C12 | H1 | 180.0° | 179.7° |
| C | C13 | C12 | O2 | 178.1° | 179.7° |
| C13 | C | C1 | H3 | 179.1° | 180.0° |
| C13 | C | O | H11 | 1.1° | 90.0° |
| C13 | C12 | C11 | H7 | 178.8° | 180.0° |
| C13 | C12 | O2 | H10 | 2.0° | 89.9° |
| O2 | C12 | C13 | H1 | 1.9° | 0.0° |
| O2 | C12 | C11 | H7 | 3.1° | 0.0° |
| H2 | C6 | C7 | H9 | 0.6° | 0.2° |
| H5 | C9 | C10 | H6 | 0.5° | 0.5° |
