DDC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.45Å | Aromatic |
| C1 | O2 | sing | 1.36Å | 1.35Å | |
| C2 | C3 | sing | 1.37Å | 1.44Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.53Å | |
| C5 | C6 | doub | 1.39Å | 1.45Å | Aromatic |
| C5 | O1 | sing | 1.35Å | 1.39Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.52Å | 1.52Å | |
| C7 | O3 | doub | 1.21Å | 1.21Å | |
| C8 | C9 | sing | 1.54Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | O1 | sing | 1.42Å | 1.45Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C10 | C11 | doub | 1.38Å | 1.46Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.45Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.45Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.44Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.38Å | 1.44Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.45Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.0° | 120.7° |
| C2 | C1 | O2 | 120.0° | 119.6° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C6 | C1 | O2 | 121.0° | 119.7° |
| C1 | C6 | C5 | 121.8° | 120.2° |
| C1 | C6 | H6 | 119.3° | 119.9° |
| C1 | O2 | HO2 | 120.0° | 106.8° |
| C3 | C2 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C2 | C3 | H3 | 119.9° | 120.1° |
| C4 | C3 | H3 | 120.4° | 120.0° |
| C3 | C4 | C5 | 121.4° | 120.6° |
| C3 | C4 | C7 | 120.4° | 120.1° |
| C5 | C4 | C7 | 118.2° | 119.3° |
| C4 | C5 | C6 | 117.7° | 118.6° |
| C4 | C5 | O1 | 121.3° | 122.8° |
| C4 | C7 | C8 | 115.0° | 115.2° |
| C4 | C7 | O3 | 123.0° | 122.4° |
| C6 | C5 | O1 | 121.0° | 118.6° |
| C5 | C6 | H6 | 119.0° | 119.9° |
| C5 | O1 | C9 | 114.7° | 111.5° |
| C8 | C7 | O3 | 122.0° | 122.4° |
| C7 | C8 | C9 | 111.3° | 105.9° |
| C7 | C8 | H81 | 111.5° | 110.2° |
| C7 | C8 | H82 | 111.5° | 110.2° |
| C9 | C8 | H81 | 111.5° | 110.2° |
| C9 | C8 | H82 | 111.6° | 110.1° |
| C8 | C9 | O1 | 108.0° | 109.9° |
| C8 | C9 | C10 | 111.6° | 109.4° |
| C8 | C9 | H9 | 108.9° | 109.4° |
| H81 | C8 | H82 | 98.9° | 110.3° |
| O1 | C9 | C10 | 109.1° | 109.4° |
| O1 | C9 | H9 | 111.4° | 109.3° |
| C10 | C9 | H9 | 107.8° | 109.4° |
| C9 | C10 | C11 | 122.8° | 120.0° |
| C9 | C10 | C15 | 118.7° | 120.0° |
| C11 | C10 | C15 | 118.5° | 119.9° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C10 | C11 | H11 | 120.1° | 119.9° |
| C10 | C15 | C14 | 121.1° | 120.1° |
| C10 | C15 | H15 | 119.6° | 120.0° |
| C12 | C11 | H11 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C14 | C13 | H13 | 120.1° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C15 | C14 | H14 | 120.2° | 120.0° |
| C14 | C15 | H15 | 119.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O2 | 179.9° | 179.7° |
| C1 | C2 | C3 | H2 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.2° |
| C1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C2 | C1 | C6 | H6 | 179.9° | 179.8° |
| C2 | C1 | O2 | HO2 | 179.9° | 90.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.8° |
| C6 | C1 | C2 | H2 | 180.0° | 179.3° |
| C1 | C6 | C5 | C4 | 0.3° | 0.2° |
| C1 | C6 | C5 | H6 | 180.0° | 179.6° |
| C1 | C6 | C5 | O1 | 179.4° | 179.1° |
| C6 | C1 | O2 | HO2 | 0.0° | 90.2° |
| O2 | C1 | C2 | C3 | 179.9° | 179.4° |
| O2 | C1 | C2 | H2 | 0.1° | 0.4° |
| O2 | C1 | C6 | C5 | 179.8° | 179.7° |
| O2 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.6° |
| C2 | C3 | C4 | C7 | 180.0° | 179.0° |
| H2 | C2 | C3 | C4 | 179.8° | 179.9° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | C7 | 179.4° | 179.6° |
| C3 | C4 | C5 | C6 | 0.6° | 0.8° |
| C3 | C4 | C5 | O1 | 179.1° | 178.5° |
| C3 | C4 | C7 | C8 | 179.3° | 173.8° |
| C3 | C4 | C7 | O3 | 0.0° | 6.1° |
| H3 | C3 | C4 | C5 | 179.4° | 179.3° |
| H3 | C3 | C4 | C7 | 0.0° | 1.1° |
| C4 | C5 | C6 | O1 | 179.7° | 179.3° |
| C4 | C5 | C6 | H6 | 179.7° | 179.4° |
| C5 | C4 | C7 | C8 | 1.2° | 6.6° |
| C5 | C4 | C7 | O3 | 179.4° | 173.4° |
| C4 | C5 | O1 | C9 | 30.7° | 30.3° |
| C7 | C4 | C5 | C6 | 180.0° | 178.8° |
| C7 | C4 | C5 | O1 | 0.3° | 1.9° |
| C4 | C7 | C8 | O3 | 179.3° | 179.9° |
| C4 | C7 | C8 | C9 | 31.1° | 35.6° |
| C4 | C7 | C8 | H81 | 156.3° | 154.7° |
| C4 | C7 | C8 | H82 | 94.2° | 83.4° |
| C6 | C5 | O1 | C9 | 149.0° | 150.4° |
| O1 | C5 | C6 | H6 | 0.6° | 1.2° |
| C5 | O1 | C9 | C8 | 60.5° | 62.7° |
| C5 | O1 | C9 | C10 | 178.0° | 177.1° |
| C5 | O1 | C9 | H9 | 59.1° | 57.4° |
| C7 | C8 | C9 | H81 | 125.2° | 119.1° |
| C7 | C8 | C9 | H82 | 125.3° | 119.1° |
| C7 | C8 | H81 | H82 | 117.4° | 121.8° |
| C7 | C8 | C9 | O1 | 60.0° | 64.6° |
| C7 | C8 | C9 | C10 | 180.0° | 175.2° |
| C7 | C8 | C9 | H9 | 61.1° | 55.4° |
| O3 | C7 | C8 | C9 | 149.6° | 144.5° |
| O3 | C7 | C8 | H81 | 24.3° | 25.3° |
| O3 | C7 | C8 | H82 | 85.1° | 96.5° |
| C9 | C8 | H81 | H82 | 117.5° | 121.8° |
| C8 | C9 | O1 | C10 | 121.5° | 120.2° |
| C8 | C9 | O1 | H9 | 119.6° | 120.0° |
| C8 | C9 | C10 | H9 | 119.5° | 119.8° |
| C8 | C9 | C10 | C11 | 1.4° | 90.1° |
| C8 | C9 | C10 | C15 | 178.9° | 90.2° |
| H81 | C8 | C9 | O1 | 174.7° | 176.3° |
| H81 | C8 | C9 | C10 | 54.7° | 56.1° |
| H81 | C8 | C9 | H9 | 64.1° | 63.7° |
| H82 | C8 | C9 | O1 | 65.2° | 54.4° |
| H82 | C8 | C9 | C10 | 54.7° | 65.7° |
| H82 | C8 | C9 | H9 | 173.6° | 174.5° |
| O1 | C9 | C10 | H9 | 121.1° | 119.7° |
| O1 | C9 | C10 | C11 | 117.9° | 30.4° |
| O1 | C9 | C10 | C15 | 61.8° | 149.3° |
| C9 | C10 | C11 | C15 | 179.7° | 179.7° |
| C9 | C10 | C11 | C12 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 0.0° | 0.0° |
| C9 | C10 | C15 | C14 | 179.8° | 179.7° |
| C9 | C10 | C15 | H15 | 0.1° | 0.2° |
| H9 | C9 | C10 | C11 | 121.0° | 150.1° |
| H9 | C9 | C10 | C15 | 59.3° | 29.6° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H12 | 179.8° | 179.9° |
| C11 | C10 | C15 | C14 | 0.4° | 0.6° |
| C11 | C10 | C15 | H15 | 179.6° | 179.9° |
| C15 | C10 | C11 | C12 | 0.3° | 0.3° |
| C15 | C10 | C11 | H11 | 179.7° | 179.7° |
| C10 | C15 | C14 | C13 | 0.5° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.5° |
| C10 | C15 | C14 | H14 | 179.5° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| H11 | C11 | C12 | C13 | 179.8° | 180.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C12 | C13 | C14 | H14 | 179.6° | 180.0° |
| H12 | C12 | C13 | C14 | 179.7° | 179.9° |
| H12 | C12 | C13 | H13 | 0.3° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| H13 | C13 | C14 | C15 | 179.6° | 179.8° |
| H13 | C13 | C14 | H14 | 0.4° | 0.0° |
| H14 | C14 | C15 | H15 | 0.5° | 0.2° |
