DFL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.54Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.54Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.58Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.59Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | O1 | sing | 1.35Å | 1.38Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.52Å | 1.54Å | |
| C7 | O2 | doub | 1.21Å | 1.21Å | |
| C8 | C9 | sing | 1.54Å | 1.51Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | O1 | sing | 1.42Å | 1.42Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.54Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.55Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.39Å | 1.54Å | Aromatic |
| C13 | O4 | sing | 1.36Å | 1.34Å | |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.6° | 120.8° |
| C2 | C1 | H1 | 114.6° | 119.6° |
| C1 | C2 | C3 | 122.1° | 120.0° |
| C1 | C2 | H2 | 113.0° | 120.0° |
| C6 | C1 | H1 | 125.8° | 119.6° |
| C1 | C6 | C5 | 121.5° | 120.4° |
| C1 | C6 | H6 | 124.8° | 119.8° |
| C3 | C2 | H2 | 125.0° | 120.1° |
| C2 | C3 | C4 | 117.3° | 119.7° |
| C2 | C3 | H3 | 125.9° | 120.2° |
| C4 | C3 | H3 | 116.7° | 120.1° |
| C3 | C4 | C5 | 121.9° | 120.6° |
| C3 | C4 | C7 | 122.4° | 120.1° |
| C5 | C4 | C7 | 115.8° | 119.3° |
| C4 | C5 | C6 | 117.6° | 118.5° |
| C4 | C5 | O1 | 120.1° | 122.8° |
| C4 | C7 | C8 | 115.4° | 115.2° |
| C4 | C7 | O2 | 123.1° | 122.4° |
| C6 | C5 | O1 | 122.3° | 118.7° |
| C5 | C6 | H6 | 113.7° | 119.8° |
| C5 | O1 | C9 | 117.7° | 111.4° |
| C8 | C7 | O2 | 121.5° | 122.4° |
| C7 | C8 | C9 | 113.2° | 105.9° |
| C7 | C8 | H81 | 110.8° | 110.2° |
| C7 | C8 | H82 | 110.8° | 110.2° |
| C9 | C8 | H81 | 110.8° | 110.1° |
| C9 | C8 | H82 | 110.9° | 110.2° |
| C8 | C9 | O1 | 113.5° | 109.9° |
| C8 | C9 | C10 | 110.7° | 109.4° |
| C8 | C9 | H9 | 105.8° | 109.4° |
| H81 | C8 | H82 | 99.5° | 110.2° |
| O1 | C9 | C10 | 109.5° | 109.4° |
| O1 | C9 | H9 | 107.1° | 109.4° |
| C10 | C9 | H9 | 110.2° | 109.3° |
| C9 | C10 | C11 | 121.9° | 120.0° |
| C9 | C10 | C15 | 119.5° | 120.0° |
| C11 | C10 | C15 | 118.6° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.1° |
| C10 | C11 | H11 | 115.1° | 119.9° |
| C10 | C15 | C14 | 120.4° | 120.1° |
| C10 | C15 | H15 | 125.3° | 119.9° |
| C12 | C11 | H11 | 124.9° | 120.0° |
| C11 | C12 | C13 | 121.0° | 120.0° |
| C11 | C12 | H12 | 125.6° | 120.0° |
| C13 | C12 | H12 | 113.4° | 120.0° |
| C12 | C13 | C14 | 118.6° | 119.8° |
| C12 | C13 | O4 | 120.9° | 120.1° |
| C14 | C13 | O4 | 120.5° | 120.1° |
| C13 | C14 | C15 | 121.4° | 120.0° |
| C13 | C14 | H14 | 125.0° | 120.0° |
| C13 | O4 | HO4 | 120.9° | 106.8° |
| C15 | C14 | H14 | 113.5° | 120.1° |
| C14 | C15 | H15 | 114.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | H6 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.4° |
| C6 | C1 | C2 | H2 | 179.5° | 179.5° |
| C1 | C6 | C5 | C4 | 0.3° | 0.9° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | O1 | 179.8° | 178.0° |
| H1 | C1 | C2 | C3 | 179.5° | 179.6° |
| H1 | C1 | C2 | H2 | 0.5° | 0.5° |
| H1 | C1 | C6 | C5 | 179.5° | 180.0° |
| H1 | C1 | C6 | H6 | 0.5° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.9° |
| C2 | C3 | C4 | C7 | 179.4° | 179.0° |
| H2 | C2 | C3 | C4 | 179.7° | 179.9° |
| H2 | C2 | C3 | H3 | 0.2° | 0.2° |
| C3 | C4 | C5 | C7 | 179.5° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 1.3° |
| C3 | C4 | C5 | O1 | 179.6° | 177.6° |
| C3 | C4 | C7 | C8 | 178.7° | 173.3° |
| C3 | C4 | C7 | O2 | 0.6° | 6.8° |
| H3 | C3 | C4 | C5 | 180.0° | 179.2° |
| H3 | C3 | C4 | C7 | 0.6° | 0.9° |
| C4 | C5 | C6 | O1 | 179.5° | 178.9° |
| C4 | C5 | C6 | H6 | 179.7° | 179.1° |
| C5 | C4 | C7 | C8 | 0.8° | 6.8° |
| C5 | C4 | C7 | O2 | 179.9° | 173.1° |
| C4 | C5 | O1 | C9 | 26.4° | 31.0° |
| C7 | C4 | C5 | C6 | 179.5° | 178.6° |
| C7 | C4 | C5 | O1 | 1.0° | 2.5° |
| C4 | C7 | C8 | O2 | 179.3° | 179.9° |
| C4 | C7 | C8 | C9 | 27.1° | 35.5° |
| C4 | C7 | C8 | H81 | 152.3° | 83.5° |
| C4 | C7 | C8 | H82 | 98.2° | 154.6° |
| C6 | C5 | O1 | C9 | 153.1° | 150.2° |
| O1 | C5 | C6 | H6 | 0.2° | 1.9° |
| C5 | O1 | C9 | C8 | 55.4° | 63.1° |
| C5 | O1 | C9 | C10 | 179.6° | 176.8° |
| C5 | O1 | C9 | H9 | 60.9° | 57.1° |
| C7 | C8 | C9 | H81 | 125.2° | 119.1° |
| C7 | C8 | C9 | H82 | 125.2° | 119.1° |
| C7 | C8 | H81 | H82 | 116.7° | 121.8° |
| C7 | C8 | C9 | O1 | 54.9° | 64.6° |
| C7 | C8 | C9 | C10 | 178.5° | 175.3° |
| C7 | C8 | C9 | H9 | 62.2° | 55.6° |
| O2 | C7 | C8 | C9 | 153.6° | 144.4° |
| O2 | C7 | C8 | H81 | 28.4° | 96.6° |
| O2 | C7 | C8 | H82 | 81.1° | 25.3° |
| C9 | C8 | H81 | H82 | 116.8° | 121.8° |
| C8 | C9 | O1 | C10 | 124.2° | 120.1° |
| C8 | C9 | O1 | H9 | 116.4° | 120.2° |
| C8 | C9 | C10 | H9 | 116.7° | 119.8° |
| C8 | C9 | C10 | C11 | 71.3° | 90.2° |
| C8 | C9 | C10 | C15 | 108.9° | 89.8° |
| H81 | C8 | C9 | O1 | 179.9° | 54.5° |
| H81 | C8 | C9 | C10 | 56.3° | 65.6° |
| H81 | C8 | C9 | H9 | 63.0° | 174.6° |
| H82 | C8 | C9 | O1 | 70.3° | 176.3° |
| H82 | C8 | C9 | C10 | 53.2° | 56.2° |
| H82 | C8 | C9 | H9 | 172.5° | 63.6° |
| O1 | C9 | C10 | H9 | 117.5° | 119.7° |
| O1 | C9 | C10 | C11 | 54.6° | 30.2° |
| O1 | C9 | C10 | C15 | 125.2° | 149.8° |
| C9 | C10 | C11 | C15 | 179.8° | 180.0° |
| C9 | C10 | C11 | C12 | 179.7° | 180.0° |
| C9 | C10 | C11 | H11 | 0.4° | 0.0° |
| C9 | C10 | C15 | C14 | 179.7° | 179.7° |
| C9 | C10 | C15 | H15 | 0.3° | 0.1° |
| H9 | C9 | C10 | C11 | 172.1° | 150.0° |
| H9 | C9 | C10 | C15 | 7.7° | 30.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.3° |
| C11 | C10 | C15 | H15 | 179.9° | 179.9° |
| C15 | C10 | C11 | C12 | 0.2° | 0.0° |
| C15 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C15 | C14 | C13 | 0.0° | 0.6° |
| C10 | C15 | C14 | H15 | 180.0° | 179.8° |
| C10 | C15 | C14 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.3° |
| C11 | C12 | C13 | O4 | 179.9° | 180.0° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| C12 | C13 | C14 | O4 | 179.9° | 179.7° |
| C12 | C13 | C14 | C15 | 0.0° | 0.6° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | O4 | HO4 | 180.0° | 90.0° |
| H12 | C12 | C13 | C14 | 180.0° | 179.7° |
| H12 | C12 | C13 | O4 | 0.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.4° |
| C13 | C14 | C15 | H15 | 180.0° | 179.6° |
| C14 | C13 | O4 | HO4 | 0.1° | 90.3° |
| O4 | C13 | C14 | C15 | 179.8° | 179.7° |
| O4 | C13 | C14 | H14 | 0.2° | 0.3° |
| H14 | C14 | C15 | H15 | 0.0° | 0.2° |
