8UA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | N1 | sing | 1.46Å | 1.45Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | N2 | 120.4° | 120.8° |
| C8 | C7 | C6 | 119.6° | 119.1° |
| C8 | C7 | H4 | 120.2° | 120.4° |
| C7 | C8 | H5 | 119.8° | 119.6° |
| C8 | N2 | C4 | 121.1° | 121.7° |
| N2 | C8 | H5 | 119.8° | 119.6° |
| C7 | C6 | C5 | 119.3° | 118.4° |
| C7 | C6 | H3 | 120.3° | 120.8° |
| C6 | C7 | H4 | 120.2° | 120.5° |
| N2 | C4 | C5 | 120.1° | 120.8° |
| N2 | C4 | C3 | 119.8° | 119.6° |
| C6 | C5 | C4 | 119.5° | 119.2° |
| C6 | C5 | H2 | 120.2° | 120.4° |
| C5 | C6 | H3 | 120.4° | 120.8° |
| C5 | C4 | C3 | 120.2° | 119.6° |
| C4 | C5 | H2 | 120.2° | 120.4° |
| C4 | C3 | N1 | 110.4° | 109.5° |
| C4 | C3 | H9 | 109.2° | 109.5° |
| C4 | C3 | H10 | 109.2° | 109.4° |
| C3 | N1 | C2 | 120.1° | 120.1° |
| C3 | N1 | H1 | 120.0° | 120.0° |
| N1 | C3 | H9 | 109.3° | 109.5° |
| N1 | C3 | H10 | 109.3° | 109.5° |
| N1 | C2 | C1 | 120.6° | 120.0° |
| N1 | C2 | O1 | 119.3° | 120.0° |
| C2 | N1 | H1 | 119.9° | 120.0° |
| C1 | C2 | O1 | 120.1° | 120.0° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H9 | C3 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | N2 | H5 | 180.0° | 179.8° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C7 | C8 | N2 | C4 | 0.4° | 0.6° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H3 | 179.9° | 179.9° |
| N2 | C8 | C7 | C6 | 0.2° | 0.3° |
| C8 | N2 | C4 | C5 | 0.4° | 0.6° |
| C8 | N2 | C4 | C3 | 179.6° | 179.8° |
| N2 | C8 | C7 | H4 | 179.8° | 179.7° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.2° | 0.1° |
| C7 | C6 | C5 | H2 | 179.8° | 180.0° |
| C6 | C7 | C8 | H5 | 179.8° | 180.0° |
| N2 | C4 | C5 | C6 | 0.1° | 0.3° |
| N2 | C4 | C5 | C3 | 180.0° | 179.6° |
| N2 | C4 | C3 | N1 | 144.9° | 84.7° |
| N2 | C4 | C5 | H2 | 179.9° | 179.7° |
| C4 | N2 | C8 | H5 | 179.6° | 179.7° |
| N2 | C4 | C3 | H9 | 94.9° | 155.3° |
| N2 | C4 | C3 | H10 | 24.8° | 35.4° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| C5 | C4 | C3 | N1 | 35.1° | 95.0° |
| C4 | C5 | C6 | H3 | 179.8° | 180.0° |
| C5 | C4 | C3 | H9 | 85.1° | 25.1° |
| C5 | C4 | C3 | H10 | 155.2° | 145.0° |
| C4 | C3 | N1 | H9 | 120.1° | 120.0° |
| C4 | C3 | N1 | H10 | 120.1° | 120.0° |
| C4 | C3 | N1 | C2 | 170.3° | 180.0° |
| C4 | C3 | N1 | H1 | 9.7° | 0.3° |
| C3 | C4 | C5 | H2 | 0.1° | 0.1° |
| C4 | C3 | H9 | H10 | 119.6° | 119.9° |
| C3 | N1 | C2 | H1 | 180.0° | 179.7° |
| C3 | N1 | C2 | C1 | 173.6° | 179.7° |
| C3 | N1 | C2 | O1 | 6.4° | 0.2° |
| N1 | C3 | H9 | H10 | 119.6° | 120.0° |
| N1 | C2 | C1 | O1 | 180.0° | 179.9° |
| N1 | C2 | C1 | H6 | 180.0° | 0.0° |
| N1 | C2 | C1 | H7 | 60.0° | 120.0° |
| N1 | C2 | C1 | H8 | 60.0° | 120.0° |
| C2 | N1 | C3 | H9 | 50.2° | 59.9° |
| C2 | N1 | C3 | H10 | 69.6° | 60.0° |
| C1 | C2 | N1 | H1 | 6.4° | 0.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.1° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C2 | N1 | H1 | 173.6° | 180.0° |
| O1 | C2 | C1 | H6 | 0.0° | 180.0° |
| O1 | C2 | C1 | H7 | 120.0° | 60.0° |
| O1 | C2 | C1 | H8 | 120.0° | 60.0° |
| H1 | N1 | C3 | H9 | 129.8° | 120.3° |
| H1 | N1 | C3 | H10 | 110.4° | 119.7° |
| H2 | C5 | C6 | H3 | 0.2° | 0.1° |
| H3 | C6 | C7 | H4 | 0.1° | 0.1° |
| H4 | C7 | C8 | H5 | 0.2° | 0.1° |
| H6 | C1 | H7 | H8 | 120.0° | 119.9° |
