56T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.35Å | 1.38Å | Aromatic |
| C5 | C1 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | O3 | sing | 1.34Å | 1.47Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.38Å | Aromatic |
| O3 | C2 | sing | 1.34Å | 1.36Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| N8 | C7 | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N8 | H8 | sing | 1.01Å | 1.00Å | |
| N8 | H9 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C1 | 106.1° | 106.8° |
| C5 | C4 | O3 | 107.4° | 108.4° |
| C5 | C4 | H2 | 126.3° | 125.8° |
| C4 | C5 | H3 | 126.9° | 126.6° |
| C5 | C1 | C2 | 111.9° | 106.9° |
| C5 | C1 | H1 | 124.1° | 126.6° |
| C1 | C5 | H3 | 127.0° | 126.6° |
| C4 | O3 | C2 | 107.5° | 109.5° |
| O3 | C4 | H2 | 126.3° | 125.8° |
| C1 | C2 | O3 | 107.0° | 108.4° |
| C1 | C2 | C6 | 126.8° | 125.8° |
| C2 | C1 | H1 | 124.0° | 126.6° |
| O3 | C2 | C6 | 126.1° | 125.8° |
| C2 | C6 | C7 | 111.0° | 109.4° |
| C2 | C6 | H4 | 109.1° | 109.4° |
| C2 | C6 | H5 | 109.1° | 109.5° |
| C6 | C7 | N8 | 105.6° | 109.5° |
| C7 | C6 | H4 | 109.1° | 109.5° |
| C7 | C6 | H5 | 109.1° | 109.5° |
| C6 | C7 | H6 | 110.4° | 109.5° |
| C6 | C7 | H7 | 110.5° | 109.5° |
| N8 | C7 | H6 | 110.4° | 109.5° |
| N8 | C7 | H7 | 110.4° | 109.5° |
| C7 | N8 | H8 | 109.5° | 111.0° |
| C7 | N8 | H9 | 109.5° | 111.0° |
| H4 | C6 | H5 | 109.5° | 109.6° |
| H6 | C7 | H7 | 109.5° | 109.4° |
| H8 | N8 | H9 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C1 | H3 | 180.0° | 179.7° |
| C5 | C4 | O3 | H2 | 180.0° | 179.6° |
| C4 | C5 | C1 | C2 | 0.2° | 0.0° |
| C5 | C4 | O3 | C2 | 0.6° | 0.4° |
| C4 | C5 | C1 | H1 | 179.8° | 179.7° |
| C1 | C5 | C4 | O3 | 0.5° | 0.2° |
| C5 | C1 | C2 | H1 | 180.0° | 179.7° |
| C5 | C1 | C2 | O3 | 0.2° | 0.3° |
| C5 | C1 | C2 | C6 | 177.3° | 179.7° |
| C1 | C5 | C4 | H2 | 179.5° | 179.9° |
| C4 | O3 | C2 | C1 | 0.5° | 0.4° |
| C4 | O3 | C2 | C6 | 177.0° | 179.6° |
| O3 | C4 | C5 | H3 | 179.5° | 180.0° |
| C1 | C2 | O3 | C6 | 177.5° | 180.0° |
| C1 | C2 | C6 | C7 | 94.3° | 90.1° |
| C2 | C1 | C5 | H3 | 179.7° | 179.7° |
| C1 | C2 | C6 | H4 | 25.9° | 150.0° |
| C1 | C2 | C6 | H5 | 145.4° | 29.9° |
| O3 | C2 | C6 | C7 | 88.6° | 90.0° |
| O3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | O3 | C4 | H2 | 179.4° | 179.9° |
| O3 | C2 | C6 | H4 | 151.1° | 30.0° |
| O3 | C2 | C6 | H5 | 31.6° | 150.0° |
| C2 | C6 | C7 | H4 | 120.2° | 119.9° |
| C2 | C6 | C7 | H5 | 120.2° | 120.0° |
| C2 | C6 | C7 | N8 | 75.9° | 180.0° |
| C6 | C2 | C1 | H1 | 2.7° | 0.0° |
| C2 | C6 | H4 | H5 | 119.3° | 120.0° |
| C2 | C6 | C7 | H6 | 164.7° | 60.0° |
| C2 | C6 | C7 | H7 | 43.5° | 60.0° |
| C6 | C7 | N8 | H6 | 119.4° | 120.0° |
| C6 | C7 | N8 | H7 | 119.4° | 120.0° |
| C7 | C6 | H4 | H5 | 119.3° | 120.0° |
| C6 | C7 | H6 | H7 | 121.8° | 120.0° |
| C6 | C7 | N8 | H8 | 180.0° | 56.0° |
| C6 | C7 | N8 | H9 | 60.0° | 180.0° |
| N8 | C7 | C6 | H4 | 44.4° | 60.1° |
| N8 | C7 | C6 | H5 | 163.9° | 60.0° |
| N8 | C7 | H6 | H7 | 121.8° | 120.0° |
| C7 | N8 | H8 | H9 | 120.0° | 124.0° |
| H1 | C1 | C5 | H3 | 0.3° | 0.0° |
| H2 | C4 | C5 | H3 | 0.5° | 0.4° |
| H4 | C6 | C7 | H6 | 75.0° | 179.9° |
| H4 | C6 | C7 | H7 | 163.8° | 59.9° |
| H5 | C6 | C7 | H6 | 44.5° | 60.0° |
| H5 | C6 | C7 | H7 | 76.7° | 180.0° |
| H6 | C7 | N8 | H8 | 60.6° | 64.0° |
| H6 | C7 | N8 | H9 | 179.4° | 59.9° |
| H7 | C7 | N8 | H8 | 60.6° | 176.1° |
| H7 | C7 | N8 | H9 | 59.4° | 60.0° |
