SHA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.50Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | O6 | sing | 1.36Å | 1.37Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C7 | O7 | doub | 1.22Å | 1.27Å | |
| C7 | N8 | sing | 1.35Å | 1.32Å | |
| N8 | O9 | sing | 1.42Å | 1.39Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.3° | 119.6° |
| C2 | C1 | C7 | 117.3° | 120.2° |
| C1 | C2 | C3 | 121.7° | 119.9° |
| C1 | C2 | H2 | 120.5° | 120.1° |
| C6 | C1 | C7 | 125.4° | 120.2° |
| C1 | C6 | C5 | 120.6° | 119.7° |
| C1 | C6 | O6 | 120.2° | 120.2° |
| C1 | C7 | O7 | 121.1° | 120.0° |
| C1 | C7 | N8 | 121.4° | 120.0° |
| C3 | C2 | H2 | 117.8° | 120.0° |
| C2 | C3 | C4 | 120.1° | 120.3° |
| C2 | C3 | H3 | 118.9° | 119.8° |
| C4 | C3 | H3 | 121.0° | 119.8° |
| C3 | C4 | C5 | 120.1° | 120.3° |
| C3 | C4 | H4 | 120.7° | 119.8° |
| C5 | C4 | H4 | 119.2° | 119.9° |
| C4 | C5 | C6 | 120.1° | 120.2° |
| C4 | C5 | H5 | 119.4° | 119.9° |
| C6 | C5 | H5 | 120.5° | 119.9° |
| C5 | C6 | O6 | 119.2° | 120.2° |
| C6 | O6 | HO6 | 120.2° | 106.8° |
| O7 | C7 | N8 | 117.5° | 120.0° |
| C7 | N8 | O9 | 119.0° | 120.0° |
| C7 | N8 | HN8 | 118.0° | 120.0° |
| O9 | N8 | HN8 | 123.0° | 120.0° |
| N8 | O9 | HO9 | 119.0° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.8° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | H3 | 179.7° | 179.9° |
| C2 | C1 | C6 | C5 | 0.4° | 0.4° |
| C2 | C1 | C6 | O6 | 178.3° | 180.0° |
| C2 | C1 | C7 | O7 | 166.5° | 179.9° |
| C2 | C1 | C7 | N8 | 13.9° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.4° | 0.4° |
| C1 | C6 | C5 | O6 | 178.7° | 179.6° |
| C1 | C6 | C5 | H5 | 179.6° | 179.8° |
| C1 | C6 | O6 | HO6 | 180.0° | 90.4° |
| C6 | C1 | C7 | O7 | 13.7° | 0.2° |
| C6 | C1 | C7 | N8 | 165.9° | 179.8° |
| C7 | C1 | C2 | C3 | 179.7° | 180.0° |
| C7 | C1 | C2 | H2 | 0.2° | 0.0° |
| C7 | C1 | C6 | C5 | 179.4° | 179.8° |
| C7 | C1 | C6 | O6 | 1.9° | 0.2° |
| C1 | C7 | O7 | N8 | 179.6° | 179.9° |
| C1 | C7 | N8 | O9 | 179.6° | 180.0° |
| C1 | C7 | N8 | HN8 | 0.4° | 0.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | O6 | 178.3° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 179.8° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| C5 | C6 | O6 | HO6 | 1.3° | 90.0° |
| H5 | C5 | C6 | O6 | 1.7° | 0.2° |
| O7 | C7 | N8 | O9 | 0.7° | 0.1° |
| O7 | C7 | N8 | HN8 | 179.2° | 180.0° |
| C7 | N8 | O9 | HN8 | 180.0° | 179.9° |
| C7 | N8 | O9 | HO9 | 180.0° | 179.9° |
| HN8 | N8 | O9 | HO9 | 0.0° | 0.0° |
