HHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | N8 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.35Å | Aromatic |
| C7 | H71 | sing | 1.08Å | 1.08Å | |
| N8 | C9 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.30Å | Aromatic |
| C2 | N2 | sing | 1.37Å | 1.33Å | |
| C2 | N3 | sing | 1.36Å | 1.39Å | Aromatic |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å | |
| C10 | C4 | sing | 1.47Å | 1.43Å | Aromatic |
| C10 | N5 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.37Å | Aromatic |
| C4 | O4 | doub | 1.22Å | 1.27Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N5 | C6 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C6A | sing | 1.51Å | 1.50Å | |
| C6A | O6A | sing | 1.43Å | 1.33Å | |
| C6A | H6A1 | sing | 1.09Å | 1.10Å | |
| C6A | H6A2 | sing | 1.09Å | 1.10Å | |
| O6A | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C7 | C6 | 124.1° | 120.7° |
| N8 | C7 | H71 | 117.9° | 119.6° |
| C7 | N8 | C9 | 116.4° | 119.6° |
| C6 | C7 | H71 | 118.0° | 119.7° |
| C7 | C6 | N5 | 121.0° | 120.5° |
| C7 | C6 | C6A | 120.2° | 119.7° |
| N8 | C9 | N1 | 116.7° | 121.4° |
| N8 | C9 | C10 | 119.0° | 119.4° |
| N1 | C9 | C10 | 124.3° | 119.2° |
| C9 | N1 | C2 | 116.6° | 121.8° |
| C9 | C10 | C4 | 117.5° | 118.0° |
| C9 | C10 | N5 | 123.5° | 120.2° |
| N1 | C2 | N2 | 121.0° | 118.5° |
| N1 | C2 | N3 | 123.4° | 123.1° |
| N2 | C2 | N3 | 115.5° | 118.4° |
| C2 | N2 | HN21 | 109.5° | 120.0° |
| C2 | N2 | HN22 | 109.5° | 120.1° |
| C2 | N3 | C4 | 122.2° | 120.4° |
| C2 | N3 | HN3 | 118.9° | 119.8° |
| HN21 | N2 | HN22 | 109.5° | 119.9° |
| C4 | C10 | N5 | 119.1° | 121.8° |
| C10 | C4 | N3 | 115.9° | 117.5° |
| C10 | C4 | O4 | 124.6° | 121.2° |
| C10 | N5 | C6 | 116.0° | 119.6° |
| N3 | C4 | O4 | 119.5° | 121.3° |
| C4 | N3 | HN3 | 118.9° | 119.8° |
| N5 | C6 | C6A | 118.8° | 119.7° |
| C6 | C6A | O6A | 115.4° | 109.5° |
| C6 | C6A | H6A1 | 107.5° | 109.5° |
| C6 | C6A | H6A2 | 106.2° | 109.4° |
| O6A | C6A | H6A1 | 107.6° | 109.5° |
| O6A | C6A | H6A2 | 106.2° | 109.4° |
| C6A | O6A | HO6 | 109.5° | 106.9° |
| H6A1 | C6A | H6A2 | 114.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C7 | C6 | H71 | 180.0° | 179.9° |
| C7 | N8 | C9 | N1 | 179.2° | 180.0° |
| C7 | N8 | C9 | C10 | 0.5° | 0.1° |
| N8 | C7 | C6 | N5 | 0.0° | 0.1° |
| N8 | C7 | C6 | C6A | 179.9° | 179.9° |
| C6 | C7 | N8 | C9 | 0.4° | 0.1° |
| C7 | C6 | N5 | C10 | 1.3° | 0.0° |
| C7 | C6 | N5 | C6A | 179.9° | 180.0° |
| C7 | C6 | C6A | O6A | 176.5° | 0.0° |
| C7 | C6 | C6A | H6A1 | 56.5° | 120.1° |
| C7 | C6 | C6A | H6A2 | 66.2° | 120.0° |
| H71 | C7 | N8 | C9 | 179.6° | 180.0° |
| H71 | C7 | C6 | N5 | 180.0° | 179.9° |
| H71 | C7 | C6 | C6A | 0.1° | 0.1° |
| N8 | C9 | N1 | C10 | 179.6° | 179.9° |
| N8 | C9 | N1 | C2 | 179.1° | 180.0° |
| N8 | C9 | C10 | C4 | 178.0° | 180.0° |
| N8 | C9 | C10 | N5 | 1.9° | 0.0° |
| C9 | N1 | C2 | N2 | 179.6° | 180.0° |
| C9 | N1 | C2 | N3 | 0.1° | 0.3° |
| N1 | C9 | C10 | C4 | 2.4° | 0.0° |
| N1 | C9 | C10 | N5 | 177.7° | 180.0° |
| C10 | C9 | N1 | C2 | 1.3° | 0.1° |
| C9 | C10 | C4 | N5 | 179.8° | 180.0° |
| C9 | C10 | C4 | N3 | 2.1° | 0.1° |
| C9 | C10 | C4 | O4 | 178.1° | 180.0° |
| C9 | C10 | N5 | C6 | 2.2° | 0.0° |
| N1 | C2 | N2 | N3 | 179.5° | 179.8° |
| N1 | C2 | N2 | HN21 | 161.9° | 0.0° |
| N1 | C2 | N2 | HN22 | 41.9° | 179.7° |
| N1 | C2 | N3 | C4 | 0.2° | 0.4° |
| N1 | C2 | N3 | HN3 | 179.8° | 179.9° |
| C2 | N2 | HN21 | HN22 | 120.0° | 179.7° |
| N2 | C2 | N3 | C4 | 179.8° | 179.8° |
| N2 | C2 | N3 | HN3 | 0.2° | 0.1° |
| N3 | C2 | N2 | HN21 | 18.5° | 179.8° |
| N3 | C2 | N2 | HN22 | 138.6° | 0.5° |
| C2 | N3 | C4 | C10 | 0.9° | 0.3° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.7° |
| C2 | N3 | C4 | O4 | 179.3° | 179.8° |
| C10 | C4 | N3 | O4 | 179.8° | 179.9° |
| C10 | C4 | N3 | HN3 | 179.1° | 179.9° |
| C4 | C10 | N5 | C6 | 177.6° | 180.0° |
| N5 | C10 | C4 | N3 | 178.1° | 179.9° |
| N5 | C10 | C4 | O4 | 1.7° | 0.0° |
| C10 | N5 | C6 | C6A | 178.8° | 180.0° |
| O4 | C4 | N3 | HN3 | 0.7° | 0.1° |
| N5 | C6 | C6A | O6A | 3.6° | 180.0° |
| N5 | C6 | C6A | H6A1 | 123.6° | 59.9° |
| N5 | C6 | C6A | H6A2 | 113.7° | 60.0° |
| C6 | C6A | O6A | H6A1 | 120.0° | 120.1° |
| C6 | C6A | O6A | H6A2 | 117.3° | 119.9° |
| C6 | C6A | H6A1 | H6A2 | 117.6° | 119.9° |
| C6 | C6A | O6A | HO6 | 153.2° | 180.0° |
| O6A | C6A | H6A1 | H6A2 | 117.6° | 120.0° |
| H6A1 | C6A | O6A | HO6 | 86.8° | 59.9° |
| H6A2 | C6A | O6A | HO6 | 35.9° | 60.1° |
