MWU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.33Å | 1.51Å | |
| C2 | C3 | sing | 1.47Å | 1.48Å | |
| C3 | N1 | sing | 1.35Å | 1.35Å | |
| C3 | O1 | doub | 1.22Å | 1.24Å | |
| N1 | C4 | sing | 1.39Å | 1.40Å | |
| N2 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| N2 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 108.5° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H4 | 125.7° | 120.0° |
| C2 | C3 | N1 | 115.5° | 120.0° |
| C2 | C3 | O1 | 122.1° | 120.0° |
| C3 | C2 | H4 | 125.7° | 120.0° |
| N1 | C3 | O1 | 122.4° | 120.0° |
| C3 | N1 | C4 | 126.5° | 120.0° |
| C3 | N1 | H6 | 116.7° | 120.0° |
| N1 | C4 | N2 | 115.5° | 119.7° |
| N1 | C4 | C8 | 121.7° | 119.7° |
| C4 | N1 | H6 | 116.7° | 120.0° |
| C4 | N2 | C5 | 117.3° | 121.6° |
| N2 | C4 | C8 | 122.7° | 120.6° |
| N2 | C5 | C6 | 123.7° | 120.9° |
| N2 | C5 | H7 | 118.2° | 119.6° |
| C4 | C8 | C7 | 118.0° | 119.1° |
| C4 | C8 | H10 | 121.0° | 120.4° |
| C5 | C6 | C7 | 117.9° | 119.3° |
| C6 | C5 | H7 | 118.2° | 119.6° |
| C5 | C6 | H8 | 121.0° | 120.3° |
| C8 | C7 | C6 | 120.4° | 118.5° |
| C8 | C7 | H9 | 119.8° | 120.8° |
| C7 | C8 | H10 | 121.0° | 120.5° |
| C7 | C6 | H8 | 121.0° | 120.4° |
| C6 | C7 | H9 | 119.8° | 120.7° |
| H1 | C1 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 90.5° | 180.0° |
| C1 | C2 | C3 | O1 | 92.8° | 0.0° |
| C2 | C1 | H1 | H2 | 180.0° | 179.7° |
| C2 | C3 | N1 | O1 | 176.7° | 180.0° |
| C2 | C3 | N1 | C4 | 177.7° | 174.9° |
| C3 | C2 | C1 | H1 | 0.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 0.3° |
| C2 | C3 | N1 | H6 | 2.3° | 5.1° |
| C3 | N1 | C4 | H6 | 180.0° | 179.9° |
| C3 | N1 | C4 | N2 | 151.0° | 5.4° |
| C3 | N1 | C4 | C8 | 26.5° | 174.9° |
| N1 | C3 | C2 | H4 | 89.6° | 0.0° |
| O1 | C3 | N1 | C4 | 5.6° | 5.1° |
| O1 | C3 | C2 | H4 | 87.2° | 179.9° |
| O1 | C3 | N1 | H6 | 174.4° | 175.0° |
| N1 | C4 | N2 | C8 | 177.5° | 179.7° |
| N1 | C4 | N2 | C5 | 178.9° | 180.0° |
| N1 | C4 | C8 | C7 | 178.4° | 179.7° |
| N1 | C4 | C8 | H10 | 1.6° | 0.0° |
| C4 | N2 | C5 | C6 | 1.5° | 0.0° |
| N2 | C4 | C8 | C7 | 1.1° | 0.6° |
| N2 | C4 | N1 | H6 | 29.0° | 174.6° |
| C4 | N2 | C5 | H7 | 178.5° | 179.9° |
| N2 | C4 | C8 | H10 | 179.0° | 179.7° |
| C5 | N2 | C4 | C8 | 1.4° | 0.3° |
| N2 | C5 | C6 | H7 | 180.0° | 179.9° |
| N2 | C5 | C6 | C7 | 1.3° | 0.0° |
| N2 | C5 | C6 | H8 | 178.7° | 179.9° |
| C4 | C8 | C7 | H10 | 180.0° | 179.7° |
| C4 | C8 | C7 | C6 | 0.8° | 0.6° |
| C8 | C4 | N1 | H6 | 153.5° | 5.0° |
| C4 | C8 | C7 | H9 | 179.2° | 179.7° |
| C5 | C6 | C7 | C8 | 0.9° | 0.3° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | H9 | 179.1° | 180.0° |
| C8 | C7 | C6 | H9 | 180.0° | 179.7° |
| C8 | C7 | C6 | H8 | 179.1° | 179.8° |
| C7 | C6 | C5 | H7 | 178.8° | 179.9° |
| C6 | C7 | C8 | H10 | 179.2° | 179.7° |
| H1 | C1 | C2 | H4 | 180.0° | 0.1° |
| H2 | C1 | C2 | H4 | 0.0° | 179.8° |
| H7 | C5 | C6 | H8 | 1.2° | 0.0° |
| H8 | C6 | C7 | H9 | 0.9° | 0.1° |
| H9 | C7 | C8 | H10 | 0.8° | 0.0° |
