8SD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| O1 | C6 | sing | 1.36Å | 1.37Å | |
| C4 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.40Å | 1.40Å | |
| C3 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.34Å | 1.35Å | |
| C8 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | O2 | doub | 1.21Å | 1.22Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 121.4° | 120.3° |
| C5 | C4 | C3 | 117.6° | 120.2° |
| C5 | C4 | H2 | 121.2° | 119.9° |
| C4 | C5 | H3 | 119.3° | 119.9° |
| C5 | C6 | O1 | 118.6° | 120.2° |
| C5 | C6 | C7 | 120.6° | 119.7° |
| C6 | C5 | H3 | 119.3° | 119.8° |
| O1 | C6 | C7 | 120.8° | 120.1° |
| C6 | O1 | H7 | 109.5° | 114.0° |
| C4 | C3 | N1 | 128.0° | 130.8° |
| C4 | C3 | C8 | 121.4° | 119.1° |
| C3 | C4 | H2 | 121.2° | 119.9° |
| C6 | C7 | C8 | 117.5° | 119.9° |
| C6 | C7 | H4 | 121.2° | 120.1° |
| N1 | C3 | C8 | 110.6° | 110.1° |
| C3 | N1 | C2 | 107.3° | 112.3° |
| C3 | N1 | H1 | 126.3° | 123.8° |
| C3 | C8 | C7 | 121.4° | 120.8° |
| C3 | C8 | C1 | 110.4° | 106.4° |
| C7 | C8 | C1 | 128.2° | 132.8° |
| C8 | C7 | H4 | 121.2° | 120.0° |
| N1 | C2 | C1 | 113.3° | 107.1° |
| N1 | C2 | O2 | 123.3° | 126.5° |
| C2 | N1 | H1 | 126.4° | 123.9° |
| C8 | C1 | C2 | 98.5° | 104.1° |
| C8 | C1 | H5 | 112.2° | 110.5° |
| C8 | C1 | H6 | 112.1° | 110.5° |
| C1 | C2 | O2 | 123.4° | 126.4° |
| C2 | C1 | H5 | 112.1° | 110.4° |
| C2 | C1 | H6 | 112.2° | 110.7° |
| H5 | C1 | H6 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | O1 | 179.3° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.7° | 0.0° |
| C5 | C4 | C3 | N1 | 179.4° | 180.0° |
| C5 | C4 | C3 | C8 | 0.6° | 0.0° |
| C5 | C6 | O1 | C7 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.9° | 0.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C4 | H2 | 179.2° | 180.0° |
| C5 | C6 | C7 | H4 | 179.8° | 180.0° |
| C5 | C6 | O1 | H7 | 180.0° | 89.9° |
| O1 | C6 | C7 | C8 | 179.8° | 180.0° |
| O1 | C6 | C5 | H3 | 0.7° | 0.0° |
| O1 | C6 | C7 | H4 | 0.2° | 0.0° |
| C4 | C3 | N1 | C8 | 180.0° | 180.0° |
| C4 | C3 | C8 | C7 | 0.2° | 0.1° |
| C4 | C3 | N1 | C2 | 179.5° | 180.0° |
| C4 | C3 | C8 | C1 | 179.7° | 179.7° |
| C4 | C3 | N1 | H1 | 0.4° | 0.2° |
| C3 | C4 | C5 | H3 | 179.1° | 180.0° |
| C6 | C7 | C8 | C3 | 0.1° | 0.1° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | C1 | 179.9° | 179.7° |
| C7 | C6 | C5 | H3 | 179.3° | 180.0° |
| C7 | C6 | O1 | H7 | 0.0° | 90.0° |
| N1 | C3 | C8 | C7 | 179.8° | 180.0° |
| C3 | N1 | C2 | H1 | 180.0° | 179.8° |
| N1 | C3 | C8 | C1 | 0.3° | 0.3° |
| C3 | N1 | C2 | C1 | 1.1° | 0.2° |
| C3 | N1 | C2 | O2 | 178.7° | 179.7° |
| N1 | C3 | C4 | H2 | 0.6° | 0.1° |
| C3 | C8 | C7 | C1 | 179.8° | 179.7° |
| C8 | C3 | N1 | C2 | 0.5° | 0.0° |
| C3 | C8 | C1 | C2 | 0.8° | 0.4° |
| C8 | C3 | N1 | H1 | 179.5° | 179.8° |
| C8 | C3 | C4 | H2 | 179.4° | 179.9° |
| C3 | C8 | C7 | H4 | 179.9° | 180.0° |
| C3 | C8 | C1 | H5 | 119.0° | 119.0° |
| C3 | C8 | C1 | H6 | 117.3° | 118.6° |
| C7 | C8 | C1 | C2 | 179.3° | 179.9° |
| C7 | C8 | C1 | H5 | 61.2° | 61.3° |
| C7 | C8 | C1 | H6 | 62.5° | 61.2° |
| N1 | C2 | C1 | C8 | 1.1° | 0.4° |
| N1 | C2 | C1 | O2 | 179.8° | 180.0° |
| N1 | C2 | C1 | H5 | 119.3° | 119.0° |
| N1 | C2 | C1 | H6 | 117.0° | 118.4° |
| C8 | C1 | C2 | H5 | 118.2° | 118.7° |
| C8 | C1 | C2 | H6 | 118.1° | 118.8° |
| C8 | C1 | C2 | O2 | 178.6° | 179.6° |
| C1 | C8 | C7 | H4 | 0.1° | 0.3° |
| C8 | C1 | H5 | H6 | 125.1° | 122.6° |
| C1 | C2 | N1 | H1 | 179.0° | 180.0° |
| C2 | C1 | H5 | H6 | 125.2° | 122.8° |
| O2 | C2 | N1 | H1 | 1.3° | 0.0° |
| O2 | C2 | C1 | H5 | 60.4° | 61.0° |
| O2 | C2 | C1 | H6 | 63.2° | 61.6° |
| H2 | C4 | C5 | H3 | 0.9° | 0.1° |






