HHS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N1 | sing | 1.34Å | 1.36Å | |
| N1 | C2 | doub | 1.31Å | 1.29Å | |
| C2 | N3 | sing | 1.36Å | 1.40Å | |
| C2 | N2 | sing | 1.37Å | 1.32Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C4 | N3 | sing | 1.35Å | 1.37Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C10 | C4 | sing | 1.48Å | 1.43Å | |
| C4 | O4 | doub | 1.22Å | 1.27Å | |
| C6A | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C10 | sing | 1.32Å | 1.36Å | Aromatic |
| C6 | C6A | sing | 1.48Å | 1.51Å | |
| C7 | C6A | sing | 1.40Å | 1.36Å | Aromatic |
| C6 | O6A | sing | 1.35Å | 1.33Å | |
| O6A | HO6A | sing | 0.97Å | 0.95Å | |
| O6B | C6 | doub | 1.21Å | 1.28Å | |
| C7 | N8 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N8 | C9 | sing | 1.34Å | 1.35Å | Aromatic |
| C9 | C10 | doub | 1.42Å | 1.40Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C2 | 117.0° | 121.8° |
| N1 | C9 | N8 | 116.9° | 121.3° |
| N1 | C9 | C10 | 124.2° | 119.1° |
| N1 | C2 | N3 | 123.1° | 123.2° |
| N1 | C2 | N2 | 121.6° | 118.4° |
| N3 | C2 | N2 | 115.4° | 118.4° |
| C2 | N3 | C4 | 122.3° | 120.4° |
| C2 | N3 | HN3 | 118.8° | 119.8° |
| C2 | N2 | HN2 | 110.9° | 120.0° |
| C2 | N2 | HN2A | 124.6° | 120.0° |
| HN2 | N2 | HN2A | 124.5° | 120.0° |
| C4 | N3 | HN3 | 118.9° | 119.8° |
| N3 | C4 | C10 | 115.9° | 117.5° |
| N3 | C4 | O4 | 119.5° | 121.3° |
| C10 | C4 | O4 | 124.6° | 121.3° |
| C4 | C10 | N5 | 119.0° | 121.7° |
| C4 | C10 | C9 | 117.4° | 118.0° |
| C6A | N5 | C10 | 115.9° | 119.6° |
| N5 | C6A | C6 | 118.8° | 119.9° |
| N5 | C6A | C7 | 121.1° | 120.3° |
| N5 | C10 | C9 | 123.5° | 120.3° |
| C6 | C6A | C7 | 120.1° | 119.8° |
| C6A | C6 | O6A | 115.5° | 120.0° |
| C6A | C6 | O6B | 114.9° | 120.0° |
| C6A | C7 | N8 | 123.9° | 120.6° |
| C6A | C7 | H7 | 118.1° | 119.7° |
| C6 | O6A | HO6A | 109.5° | 117.0° |
| O6A | C6 | O6B | 129.1° | 120.0° |
| N8 | C7 | H7 | 118.1° | 119.7° |
| C7 | N8 | C9 | 116.6° | 119.7° |
| N8 | C9 | C10 | 118.9° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N1 | C2 | N3 | 0.3° | 0.1° |
| C9 | N1 | C2 | N2 | 179.4° | 180.0° |
| N1 | C9 | C10 | C4 | 3.8° | 0.1° |
| N1 | C9 | C10 | N5 | 176.6° | 180.0° |
| N1 | C9 | N8 | C7 | 178.8° | 179.9° |
| N1 | C9 | N8 | C10 | 179.4° | 179.9° |
| N1 | C2 | N3 | N2 | 179.1° | 180.0° |
| N1 | C2 | N2 | HN2 | 0.5° | 0.0° |
| N1 | C2 | N2 | HN2A | 179.5° | 180.0° |
| N1 | C2 | N3 | C4 | 0.6° | 0.0° |
| N1 | C2 | N3 | HN3 | 179.4° | 180.0° |
| C2 | N1 | C9 | N8 | 178.6° | 180.0° |
| C2 | N1 | C9 | C10 | 2.0° | 0.1° |
| N3 | C2 | N2 | HN2 | 179.6° | 180.0° |
| N3 | C2 | N2 | HN2A | 0.4° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | C10 | 1.3° | 0.0° |
| C2 | N3 | C4 | O4 | 179.3° | 179.9° |
| C2 | N2 | HN2 | HN2A | 180.0° | 180.0° |
| N2 | C2 | N3 | C4 | 179.7° | 180.0° |
| N2 | C2 | N3 | HN3 | 0.3° | 0.0° |
| N3 | C4 | C10 | O4 | 179.5° | 179.9° |
| N3 | C4 | C10 | N5 | 177.2° | 180.0° |
| N3 | C4 | C10 | C9 | 3.3° | 0.0° |
| HN3 | N3 | C4 | C10 | 178.7° | 180.0° |
| HN3 | N3 | C4 | O4 | 0.8° | 0.1° |
| C4 | C10 | N5 | C6A | 176.4° | 180.0° |
| C4 | C10 | N5 | C9 | 179.5° | 180.0° |
| C4 | C10 | C9 | N8 | 176.8° | 180.0° |
| O4 | C4 | C10 | N5 | 2.3° | 0.1° |
| O4 | C4 | C10 | C9 | 177.3° | 179.9° |
| N5 | C6A | C6 | C7 | 180.0° | 180.0° |
| N5 | C6A | C6 | O6A | 5.5° | 0.0° |
| N5 | C6A | C6 | O6B | 178.2° | 180.0° |
| N5 | C6A | C7 | N8 | 0.4° | 0.1° |
| N5 | C6A | C7 | H7 | 179.6° | 180.0° |
| C6A | N5 | C10 | C9 | 3.2° | 0.0° |
| C10 | N5 | C6A | C6 | 178.5° | 180.0° |
| C10 | N5 | C6A | C7 | 1.5° | 0.0° |
| N5 | C10 | C9 | N8 | 2.8° | 0.0° |
| C6A | C6 | O6A | O6B | 171.4° | 180.0° |
| C6A | C6 | O6A | HO6A | 171.4° | 180.0° |
| C6 | C6A | C7 | N8 | 179.6° | 179.9° |
| C6 | C6A | C7 | H7 | 0.5° | 0.0° |
| C7 | C6A | C6 | O6A | 174.5° | 180.0° |
| C7 | C6A | C6 | O6B | 1.8° | 0.0° |
| C6A | C7 | N8 | H7 | 180.0° | 179.9° |
| C6A | C7 | N8 | C9 | 0.8° | 0.1° |
| HO6A | O6A | C6 | O6B | 0.0° | 0.0° |
| C7 | N8 | C9 | C10 | 0.7° | 0.0° |
| H7 | C7 | N8 | C9 | 179.1° | 180.0° |
