MCW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | O3 | sing | 1.43Å | 1.48Å | |
| O3 | C6 | sing | 1.35Å | 1.39Å | |
| C6 | C5 | doub | 1.35Å | 1.40Å | |
| C6 | C4 | sing | 1.48Å | 1.39Å | |
| C5 | C3 | sing | 1.47Å | 1.37Å | |
| C3 | O1 | doub | 1.22Å | 1.21Å | |
| C3 | C1 | sing | 1.48Å | 1.36Å | |
| C1 | C2 | doub | 1.34Å | 1.38Å | |
| C2 | C4 | sing | 1.48Å | 1.38Å | |
| C4 | O2 | doub | 1.21Å | 1.22Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C7 | H7B | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O3 | C6 | 118.4° | 117.0° |
| O3 | C7 | H7 | 109.5° | 109.5° |
| O3 | C7 | H7A | 109.5° | 109.4° |
| O3 | C7 | H7B | 109.4° | 109.5° |
| O3 | C6 | C5 | 121.8° | 120.1° |
| O3 | C6 | C4 | 120.1° | 120.1° |
| C5 | C6 | C4 | 118.1° | 119.8° |
| C6 | C5 | C3 | 119.9° | 120.0° |
| C6 | C5 | H5 | 120.1° | 120.0° |
| C6 | C4 | C2 | 120.6° | 119.9° |
| C6 | C4 | O2 | 121.8° | 120.1° |
| C5 | C3 | O1 | 120.6° | 119.9° |
| C5 | C3 | C1 | 122.2° | 120.2° |
| C3 | C5 | H5 | 120.0° | 120.0° |
| O1 | C3 | C1 | 117.2° | 120.0° |
| C3 | C1 | C2 | 118.8° | 120.2° |
| C3 | C1 | H1 | 120.6° | 119.9° |
| C1 | C2 | C4 | 120.4° | 120.0° |
| C2 | C1 | H1 | 120.6° | 119.9° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C2 | C4 | O2 | 117.5° | 120.1° |
| C4 | C2 | H2 | 119.8° | 120.0° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H7 | C7 | H7B | 109.5° | 109.5° |
| H7A | C7 | H7B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | O3 | C6 | C5 | 25.1° | 0.0° |
| C7 | O3 | C6 | C4 | 155.5° | 179.7° |
| O3 | C7 | H7 | H7A | 120.0° | 120.0° |
| O3 | C7 | H7 | H7B | 120.0° | 120.1° |
| O3 | C7 | H7A | H7B | 119.9° | 120.0° |
| O3 | C6 | C5 | C4 | 179.5° | 179.7° |
| O3 | C6 | C5 | C3 | 179.3° | 180.0° |
| O3 | C6 | C4 | C2 | 179.9° | 179.7° |
| O3 | C6 | C4 | O2 | 0.2° | 0.1° |
| C6 | O3 | C7 | H7 | 25.0° | 180.0° |
| C6 | O3 | C7 | H7A | 145.0° | 60.0° |
| C6 | O3 | C7 | H7B | 95.0° | 59.9° |
| O3 | C6 | C5 | H5 | 0.6° | 0.0° |
| C6 | C5 | C3 | H5 | 180.0° | 180.0° |
| C6 | C5 | C3 | O1 | 179.7° | 180.0° |
| C6 | C5 | C3 | C1 | 0.9° | 0.0° |
| C5 | C6 | C4 | C2 | 0.7° | 0.5° |
| C5 | C6 | C4 | O2 | 179.7° | 179.8° |
| C4 | C6 | C5 | C3 | 1.2° | 0.3° |
| C6 | C4 | C2 | C1 | 0.2° | 0.5° |
| C6 | C4 | C2 | O2 | 179.7° | 179.7° |
| C4 | C6 | C5 | H5 | 178.8° | 179.7° |
| C6 | C4 | C2 | H2 | 179.8° | 179.7° |
| C5 | C3 | O1 | C1 | 178.8° | 180.0° |
| C5 | C3 | C1 | C2 | 0.1° | 0.0° |
| C5 | C3 | C1 | H1 | 179.9° | 180.0° |
| O1 | C3 | C1 | C2 | 178.9° | 180.0° |
| O1 | C3 | C5 | H5 | 0.4° | 0.0° |
| O1 | C3 | C1 | H1 | 1.1° | 0.0° |
| C3 | C1 | C2 | H1 | 180.0° | 180.0° |
| C3 | C1 | C2 | C4 | 0.5° | 0.3° |
| C1 | C3 | C5 | H5 | 179.1° | 180.0° |
| C3 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C2 | C4 | H2 | 180.0° | 179.8° |
| C1 | C2 | C4 | O2 | 179.5° | 179.8° |
| C4 | C2 | C1 | H1 | 179.5° | 179.7° |
| O2 | C4 | C2 | H2 | 0.5° | 0.0° |
| H7 | C7 | H7A | H7B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.5° | 0.0° |
