8UD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| N3 | C7 | sing | 1.38Å | 1.34Å | |
| C7 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.47Å | 1.50Å | |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N2 | C7 | 121.1° | 121.8° |
| N2 | C6 | C5 | 121.5° | 121.2° |
| N2 | C6 | H6 | 119.3° | 119.4° |
| N2 | C7 | N3 | 119.6° | 119.9° |
| N2 | C7 | C3 | 119.8° | 120.3° |
| C6 | C5 | C4 | 119.7° | 119.5° |
| C6 | C5 | H5 | 120.2° | 120.2° |
| C5 | C6 | H6 | 119.3° | 119.4° |
| N3 | C7 | C3 | 120.6° | 119.8° |
| C7 | N3 | H2 | 109.5° | 120.0° |
| C7 | N3 | H3 | 109.5° | 119.9° |
| C7 | C3 | C4 | 119.0° | 118.8° |
| C7 | C3 | C2 | 122.1° | 120.6° |
| C5 | C4 | C3 | 118.9° | 118.4° |
| C5 | C4 | H4 | 120.5° | 120.8° |
| C4 | C5 | H5 | 120.2° | 120.3° |
| C4 | C3 | C2 | 118.9° | 120.6° |
| C3 | C4 | H4 | 120.5° | 120.8° |
| C3 | C2 | O1 | 121.4° | 120.0° |
| C3 | C2 | N1 | 117.0° | 120.0° |
| O1 | C2 | N1 | 121.6° | 120.0° |
| C2 | N1 | C1 | 122.6° | 120.0° |
| C2 | N1 | H1 | 118.7° | 120.0° |
| C1 | N1 | H1 | 118.7° | 120.0° |
| N1 | C1 | H7 | 109.5° | 109.5° |
| N1 | C1 | H8 | 109.5° | 109.5° |
| N1 | C1 | H9 | 109.4° | 109.5° |
| H2 | N3 | H3 | 109.5° | 120.0° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | N2 | C7 | N3 | 179.5° | 179.7° |
| C6 | N2 | C7 | C3 | 0.0° | 0.3° |
| N2 | C6 | C5 | C4 | 0.5° | 0.1° |
| N2 | C6 | C5 | H5 | 179.6° | 180.0° |
| C7 | N2 | C6 | C5 | 0.2° | 0.3° |
| N2 | C7 | N3 | C3 | 179.4° | 180.0° |
| N2 | C7 | C3 | C4 | 0.1° | 0.1° |
| N2 | C7 | C3 | C2 | 179.1° | 180.0° |
| N2 | C7 | N3 | H2 | 0.0° | 174.5° |
| N2 | C7 | N3 | H3 | 120.0° | 5.5° |
| C7 | N2 | C6 | H6 | 179.8° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.2° |
| C6 | C5 | C4 | H4 | 179.4° | 180.0° |
| N3 | C7 | C3 | C4 | 179.3° | 179.9° |
| N3 | C7 | C3 | C2 | 0.4° | 0.0° |
| C7 | N3 | H2 | H3 | 120.0° | 180.0° |
| C7 | C3 | C4 | C5 | 0.4° | 0.2° |
| C7 | C3 | C4 | C2 | 179.0° | 179.9° |
| C7 | C3 | C2 | O1 | 8.1° | 5.9° |
| C7 | C3 | C2 | N1 | 169.9° | 174.1° |
| C3 | C7 | N3 | H2 | 179.5° | 5.5° |
| C3 | C7 | N3 | H3 | 59.4° | 174.5° |
| C7 | C3 | C4 | H4 | 179.6° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 179.4° | 179.7° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C4 | C3 | C2 | O1 | 172.9° | 174.1° |
| C4 | C3 | C2 | N1 | 9.1° | 6.0° |
| C3 | C4 | C5 | H5 | 179.5° | 179.8° |
| C3 | C2 | O1 | N1 | 177.9° | 180.0° |
| C3 | C2 | N1 | C1 | 174.1° | 180.0° |
| C3 | C2 | N1 | H1 | 5.9° | 0.2° |
| C2 | C3 | C4 | H4 | 0.6° | 0.1° |
| O1 | C2 | N1 | C1 | 3.9° | 0.0° |
| O1 | C2 | N1 | H1 | 176.1° | 179.7° |
| C2 | N1 | C1 | H1 | 180.0° | 179.8° |
| C2 | N1 | C1 | H7 | 180.0° | 60.3° |
| C2 | N1 | C1 | H8 | 60.0° | 179.8° |
| C2 | N1 | C1 | H9 | 60.0° | 59.8° |
| N1 | C1 | H7 | H8 | 120.0° | 120.0° |
| N1 | C1 | H7 | H9 | 120.0° | 120.0° |
| N1 | C1 | H8 | H9 | 120.0° | 120.0° |
| H1 | N1 | C1 | H7 | 0.0° | 120.0° |
| H1 | N1 | C1 | H8 | 120.0° | 0.0° |
| H1 | N1 | C1 | H9 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.5° | 0.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
