MW0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | sing | 1.43Å | 1.41Å | |
| C7 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | O3 | sing | 1.34Å | 1.32Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.39Å | Aromatic |
| O3 | C2 | sing | 1.34Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | C6 | doub | 1.35Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O8 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C7 | C4 | 111.1° | 109.5° |
| O8 | C7 | H6 | 109.1° | 109.5° |
| O8 | C7 | H7 | 109.1° | 109.5° |
| C7 | O8 | H8 | 109.5° | 113.9° |
| C7 | C4 | O3 | 127.1° | 125.8° |
| C7 | C4 | C5 | 124.1° | 125.8° |
| C4 | C7 | H6 | 109.1° | 109.4° |
| C4 | C7 | H7 | 109.0° | 109.5° |
| O3 | C4 | C5 | 108.8° | 108.4° |
| C4 | O3 | C2 | 110.5° | 109.5° |
| C4 | C5 | C6 | 106.2° | 106.8° |
| C4 | C5 | H5 | 126.9° | 126.6° |
| O3 | C2 | C1 | 125.4° | 125.8° |
| O3 | C2 | C6 | 109.8° | 108.4° |
| C1 | C2 | C6 | 124.8° | 125.8° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C6 | C5 | 104.7° | 106.9° |
| C2 | C6 | H4 | 127.6° | 126.6° |
| C5 | C6 | H4 | 127.7° | 126.5° |
| C6 | C5 | H5 | 126.9° | 126.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | C4 | H6 | 120.3° | 120.0° |
| O8 | C7 | C4 | H7 | 120.3° | 120.0° |
| O8 | C7 | C4 | O3 | 4.2° | 90.0° |
| O8 | C7 | C4 | C5 | 175.5° | 89.4° |
| O8 | C7 | H6 | H7 | 119.3° | 120.0° |
| C7 | C4 | O3 | C5 | 179.7° | 179.5° |
| C7 | C4 | O3 | C2 | 179.9° | 179.9° |
| C7 | C4 | C5 | C6 | 179.9° | 179.7° |
| C7 | C4 | C5 | H5 | 0.1° | 0.3° |
| C4 | C7 | H6 | H7 | 119.2° | 120.0° |
| C4 | C7 | O8 | H8 | 180.0° | 180.0° |
| C4 | O3 | C2 | C1 | 179.2° | 179.8° |
| C4 | O3 | C2 | C6 | 0.2° | 0.5° |
| O3 | C4 | C5 | C6 | 0.4° | 0.2° |
| O3 | C4 | C5 | H5 | 179.6° | 179.8° |
| O3 | C4 | C7 | H6 | 116.1° | 30.0° |
| O3 | C4 | C7 | H7 | 124.4° | 150.0° |
| C5 | C4 | O3 | C2 | 0.1° | 0.4° |
| C4 | C5 | C6 | C2 | 0.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 179.6° | 179.9° |
| C5 | C4 | C7 | H6 | 64.2° | 150.5° |
| C5 | C4 | C7 | H7 | 55.3° | 30.6° |
| O3 | C2 | C1 | C6 | 178.9° | 179.7° |
| O3 | C2 | C6 | C5 | 0.4° | 0.3° |
| O3 | C2 | C1 | H1 | 0.0° | 90.3° |
| O3 | C2 | C1 | H2 | 120.0° | 29.7° |
| O3 | C2 | C1 | H3 | 120.0° | 149.7° |
| O3 | C2 | C6 | H4 | 179.6° | 179.8° |
| C1 | C2 | C6 | C5 | 179.4° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C6 | H4 | 0.5° | 0.1° |
| C2 | C6 | C5 | H4 | 180.0° | 179.9° |
| C6 | C2 | C1 | H1 | 178.9° | 90.0° |
| C6 | C2 | C1 | H2 | 58.9° | 150.0° |
| C6 | C2 | C1 | H3 | 61.1° | 30.0° |
| C2 | C6 | C5 | H5 | 179.6° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C6 | C5 | H5 | 0.5° | 0.1° |
| H6 | C7 | O8 | H8 | 59.8° | 60.0° |
| H7 | C7 | O8 | H8 | 59.7° | 60.0° |
