6MU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CI | C4 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | doub | 1.38Å | 1.45Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.30Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.33Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.43Å | Aromatic |
| C6 | O6 | sing | 1.36Å | 1.34Å | |
| C6 | N1 | doub | 1.33Å | 1.41Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.31Å | Aromatic |
| C2 | O2 | sing | 1.35Å | 1.34Å | |
| O6 | H61 | sing | 0.97Å | 0.95Å | |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| O2 | H21 | sing | 0.97Å | 0.95Å | |
| CI | HAI3 | sing | 1.09Å | 1.10Å | |
| CI | HAI2 | sing | 1.09Å | 1.10Å | |
| CI | HAI1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CI | C4 | C5 | 120.9° | 120.4° |
| CI | C4 | N3 | 119.1° | 120.3° |
| C4 | CI | HAI3 | 109.5° | 109.4° |
| C4 | CI | HAI2 | 109.5° | 109.5° |
| C4 | CI | HAI1 | 109.5° | 109.4° |
| C5 | C4 | N3 | 120.0° | 119.3° |
| C4 | C5 | C6 | 118.8° | 118.5° |
| C4 | C5 | H51 | 120.6° | 120.8° |
| C4 | N3 | C2 | 119.8° | 120.9° |
| C5 | C6 | O6 | 123.3° | 120.5° |
| C5 | C6 | N1 | 120.9° | 119.1° |
| C6 | C5 | H51 | 120.6° | 120.8° |
| N3 | C2 | N1 | 120.8° | 121.7° |
| N3 | C2 | O2 | 119.7° | 119.2° |
| O6 | C6 | N1 | 115.7° | 120.5° |
| C6 | O6 | H61 | 109.5° | 113.9° |
| C6 | N1 | C2 | 119.5° | 120.6° |
| N1 | C2 | O2 | 119.5° | 119.2° |
| C2 | O2 | H21 | 109.5° | 114.0° |
| HAI3 | CI | HAI2 | 109.5° | 109.5° |
| HAI3 | CI | HAI1 | 109.4° | 109.5° |
| HAI2 | CI | HAI1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CI | C4 | C5 | N3 | 179.8° | 179.9° |
| CI | C4 | C5 | C6 | 179.8° | 180.0° |
| CI | C4 | N3 | C2 | 179.5° | 179.7° |
| CI | C4 | C5 | H51 | 0.2° | 0.0° |
| C4 | CI | HAI3 | HAI2 | 120.0° | 120.0° |
| C4 | CI | HAI3 | HAI1 | 120.0° | 120.0° |
| C4 | CI | HAI2 | HAI1 | 120.0° | 120.0° |
| C4 | C5 | C6 | H51 | 180.0° | 180.0° |
| C5 | C4 | N3 | C2 | 0.7° | 0.3° |
| C4 | C5 | C6 | O6 | 179.4° | 180.0° |
| C4 | C5 | C6 | N1 | 0.9° | 0.3° |
| C5 | C4 | CI | HAI3 | 179.8° | 90.0° |
| C5 | C4 | CI | HAI2 | 60.2° | 150.0° |
| C5 | C4 | CI | HAI1 | 59.8° | 30.0° |
| N3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | N3 | C2 | N1 | 1.6° | 0.4° |
| C4 | N3 | C2 | O2 | 179.2° | 179.7° |
| N3 | C4 | C5 | H51 | 179.6° | 179.9° |
| N3 | C4 | CI | HAI3 | 0.0° | 90.1° |
| N3 | C4 | CI | HAI2 | 120.0° | 29.9° |
| N3 | C4 | CI | HAI1 | 120.0° | 149.9° |
| C5 | C6 | O6 | N1 | 178.6° | 179.7° |
| C5 | C6 | N1 | C2 | 1.8° | 0.3° |
| C5 | C6 | O6 | H61 | 178.6° | 89.7° |
| N3 | C2 | N1 | C6 | 2.2° | 0.0° |
| N3 | C2 | N1 | O2 | 179.2° | 179.9° |
| N3 | C2 | O2 | H21 | 0.0° | 89.9° |
| O6 | C6 | N1 | C2 | 179.5° | 180.0° |
| O6 | C6 | C5 | H51 | 0.6° | 0.0° |
| C6 | N1 | C2 | O2 | 178.7° | 179.9° |
| N1 | C6 | O6 | H61 | 0.0° | 90.0° |
| N1 | C6 | C5 | H51 | 179.1° | 179.7° |
| N1 | C2 | O2 | H21 | 179.2° | 90.0° |
| HAI3 | CI | HAI2 | HAI1 | 120.0° | 120.1° |
