MZ0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.35Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.35Å | Aromatic |
| C2 | N3 | doub | 1.30Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.34Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | O7 | sing | 1.43Å | 1.43Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 107.2° | 107.2° |
| N1 | C2 | N3 | 109.4° | 108.7° |
| C2 | N1 | HN1 | 126.4° | 126.4° |
| N1 | C2 | H2 | 125.3° | 125.7° |
| N1 | C5 | C4 | 108.7° | 106.8° |
| N1 | C5 | C6 | 124.4° | 126.6° |
| C5 | N1 | HN1 | 126.4° | 126.4° |
| C2 | N3 | C4 | 107.7° | 109.3° |
| N3 | C2 | H2 | 125.3° | 125.7° |
| N3 | C4 | C5 | 107.1° | 108.0° |
| N3 | C4 | H4 | 126.4° | 126.0° |
| C4 | C5 | C6 | 127.0° | 126.6° |
| C5 | C4 | H4 | 126.5° | 126.0° |
| C5 | C6 | O7 | 108.6° | 109.5° |
| C5 | C6 | H6 | 109.7° | 109.4° |
| C5 | C6 | H6A | 109.7° | 109.5° |
| O7 | C6 | H6 | 109.7° | 109.5° |
| O7 | C6 | H6A | 109.7° | 109.5° |
| C6 | O7 | HO7 | 109.5° | 114.0° |
| H6 | C6 | H6A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C5 | HN1 | 180.0° | 179.8° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 1.8° | 0.0° |
| C2 | N1 | C5 | C4 | 0.1° | 0.0° |
| C2 | N1 | C5 | C6 | 180.0° | 180.0° |
| C5 | N1 | C2 | N3 | 1.1° | 0.0° |
| N1 | C5 | C4 | N3 | 1.1° | 0.0° |
| N1 | C5 | C4 | C6 | 179.9° | 180.0° |
| N1 | C5 | C6 | O7 | 63.7° | 180.0° |
| C5 | N1 | C2 | H2 | 179.0° | 180.0° |
| N1 | C5 | C4 | H4 | 178.8° | 179.9° |
| N1 | C5 | C6 | H6 | 176.5° | 60.0° |
| N1 | C5 | C6 | H6A | 56.2° | 60.0° |
| C2 | N3 | C4 | C5 | 1.8° | 0.0° |
| N3 | C2 | N1 | HN1 | 178.9° | 179.8° |
| C2 | N3 | C4 | H4 | 178.2° | 179.9° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 178.9° | 180.0° |
| C4 | N3 | C2 | H2 | 178.2° | 180.0° |
| C4 | C5 | C6 | O7 | 116.4° | 0.0° |
| C4 | C5 | N1 | HN1 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 3.4° | 120.0° |
| C4 | C5 | C6 | H6A | 123.7° | 120.0° |
| C5 | C6 | O7 | H6 | 119.9° | 119.9° |
| C5 | C6 | O7 | H6A | 119.9° | 120.0° |
| C6 | C5 | N1 | HN1 | 0.0° | 0.2° |
| C6 | C5 | C4 | H4 | 1.1° | 0.1° |
| C5 | C6 | H6 | H6A | 120.4° | 120.0° |
| C5 | C6 | O7 | HO7 | 180.0° | 180.0° |
| O7 | C6 | H6 | H6A | 120.4° | 120.0° |
| HN1 | N1 | C2 | H2 | 1.1° | 0.2° |
| H6 | C6 | O7 | HO7 | 60.1° | 60.1° |
| H6A | C6 | O7 | HO7 | 60.2° | 60.0° |
