DUW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| O1 | C2 | doub | 1.21Å | 1.26Å | |
| O3 | C2 | sing | 1.34Å | 1.27Å | |
| C2 | C4 | sing | 1.51Å | 1.53Å | |
| C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | O13 | doub | 1.21Å | 1.19Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 119.6° | 120.0° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C9 | C8 | H6 | 120.2° | 120.0° |
| C8 | C9 | H7 | 120.2° | 120.0° |
| C8 | C7 | C6 | 120.8° | 120.0° |
| C8 | C7 | H5 | 119.6° | 120.0° |
| C7 | C8 | H6 | 120.2° | 120.0° |
| C9 | C10 | C11 | 120.7° | 120.0° |
| C10 | C9 | H7 | 120.2° | 120.0° |
| C9 | C10 | H8 | 119.7° | 120.0° |
| C7 | C6 | C11 | 119.1° | 120.0° |
| C7 | C6 | C5 | 120.9° | 120.0° |
| C6 | C7 | H5 | 119.6° | 120.0° |
| C10 | C11 | C6 | 120.2° | 120.0° |
| C11 | C10 | H8 | 119.7° | 120.0° |
| C10 | C11 | H9 | 119.9° | 120.0° |
| O1 | C2 | O3 | 121.1° | 120.0° |
| O1 | C2 | C4 | 118.1° | 119.9° |
| O3 | C2 | C4 | 120.8° | 120.0° |
| C2 | O3 | H1 | 109.5° | 117.0° |
| C2 | C4 | C5 | 110.0° | 109.5° |
| C2 | C4 | C12 | 108.9° | 109.5° |
| C2 | C4 | H2 | 109.5° | 109.5° |
| C11 | C6 | C5 | 120.0° | 120.0° |
| C6 | C11 | H9 | 119.9° | 120.0° |
| C6 | C5 | C4 | 113.6° | 109.5° |
| C6 | C5 | H3 | 108.4° | 109.5° |
| C6 | C5 | H4 | 108.4° | 109.5° |
| C5 | C4 | C12 | 109.1° | 109.5° |
| C5 | C4 | H2 | 109.6° | 109.4° |
| C4 | C5 | H3 | 108.4° | 109.4° |
| C4 | C5 | H4 | 108.4° | 109.5° |
| C4 | C12 | O13 | 118.4° | 120.0° |
| C12 | C4 | H2 | 109.7° | 109.4° |
| C4 | C12 | H10 | 120.8° | 120.0° |
| O13 | C12 | H10 | 120.8° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H6 | 180.0° | 179.9° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.2° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C8 | C9 | C10 | H8 | 179.4° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C8 | C7 | C6 | H5 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.3° | 0.0° |
| C8 | C7 | C6 | C5 | 179.4° | 179.7° |
| C7 | C8 | C9 | H7 | 179.9° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 0.9° | 0.1° |
| C10 | C9 | C8 | H6 | 179.9° | 180.0° |
| C9 | C10 | C11 | H9 | 179.1° | 179.8° |
| C7 | C6 | C11 | C10 | 0.8° | 0.1° |
| C7 | C6 | C11 | C5 | 179.7° | 179.7° |
| C7 | C6 | C5 | C4 | 106.2° | 89.7° |
| C7 | C6 | C5 | H3 | 14.4° | 150.3° |
| C7 | C6 | C5 | H4 | 133.2° | 30.3° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C7 | C6 | C11 | H9 | 179.2° | 179.7° |
| C10 | C11 | C6 | H9 | 180.0° | 179.6° |
| C10 | C11 | C6 | C5 | 178.9° | 179.7° |
| C11 | C10 | C9 | H7 | 179.4° | 179.9° |
| O1 | C2 | O3 | C4 | 179.1° | 179.7° |
| O1 | C2 | C4 | C5 | 149.9° | 0.0° |
| O1 | C2 | C4 | C12 | 90.6° | 120.0° |
| O1 | C2 | O3 | H1 | 0.0° | 0.0° |
| O1 | C2 | C4 | H2 | 29.4° | 120.1° |
| O3 | C2 | C4 | C5 | 31.0° | 179.7° |
| O3 | C2 | C4 | C12 | 88.5° | 59.7° |
| O3 | C2 | C4 | H2 | 151.5° | 60.3° |
| C2 | C4 | C5 | C6 | 73.4° | 175.0° |
| C2 | C4 | C5 | C12 | 119.4° | 120.0° |
| C2 | C4 | C5 | H2 | 120.5° | 120.0° |
| C2 | C4 | C12 | H2 | 119.9° | 120.0° |
| C2 | C4 | C12 | O13 | 82.2° | 120.0° |
| C4 | C2 | O3 | H1 | 179.1° | 179.7° |
| C2 | C4 | C5 | H3 | 47.2° | 65.0° |
| C2 | C4 | C5 | H4 | 166.0° | 54.9° |
| C2 | C4 | C12 | H10 | 97.8° | 60.0° |
| C11 | C6 | C5 | C4 | 74.1° | 90.0° |
| C11 | C6 | C5 | H3 | 165.3° | 30.0° |
| C11 | C6 | C5 | H4 | 46.5° | 150.0° |
| C11 | C6 | C7 | H5 | 179.7° | 180.0° |
| C6 | C11 | C10 | H8 | 179.1° | 180.0° |
| C6 | C5 | C4 | H3 | 120.6° | 120.0° |
| C6 | C5 | C4 | H4 | 120.6° | 120.1° |
| C6 | C5 | C4 | C12 | 167.2° | 64.9° |
| C6 | C5 | C4 | H2 | 47.0° | 55.0° |
| C6 | C5 | H3 | H4 | 118.1° | 120.1° |
| C5 | C6 | C7 | H5 | 0.6° | 0.3° |
| C5 | C6 | C11 | H9 | 1.1° | 0.1° |
| C5 | C4 | C12 | H2 | 120.1° | 119.9° |
| C5 | C4 | C12 | O13 | 37.8° | 120.0° |
| C4 | C5 | H3 | H4 | 118.1° | 119.9° |
| C5 | C4 | C12 | H10 | 142.2° | 60.1° |
| C4 | C12 | O13 | H10 | 180.0° | 180.0° |
| C12 | C4 | C5 | H3 | 72.2° | 55.0° |
| C12 | C4 | C5 | H4 | 46.6° | 175.0° |
| O13 | C12 | C4 | H2 | 157.9° | 0.0° |
| H2 | C4 | C5 | H3 | 167.7° | 175.0° |
| H2 | C4 | C5 | H4 | 73.6° | 65.1° |
| H2 | C4 | C12 | H10 | 22.1° | 180.0° |
| H5 | C7 | C8 | H6 | 0.0° | 0.1° |
| H6 | C8 | C9 | H7 | 0.1° | 0.1° |
| H7 | C9 | C10 | H8 | 0.6° | 0.0° |
| H8 | C10 | C11 | H9 | 0.9° | 0.4° |
