HH5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.39Å | 1.35Å | |
| N5 | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| N5 | C5 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| N2 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| N4 | C4 | doub | 1.30Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | I1 | sing | 2.09Å | 2.09Å | |
| C3 | N3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.32Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N5 | 114.7° | 118.9° |
| N1 | C1 | N2 | 117.9° | 118.9° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N1 | H3 | 109.4° | 120.0° |
| C1 | N5 | C5 | 111.5° | 120.3° |
| N5 | C1 | N2 | 127.4° | 122.2° |
| N5 | C5 | N4 | 128.2° | 134.5° |
| N5 | C5 | C3 | 125.1° | 118.7° |
| C1 | N2 | C2 | 118.2° | 121.2° |
| N2 | C2 | C3 | 119.8° | 118.8° |
| N2 | C2 | I1 | 119.1° | 120.6° |
| N4 | C5 | C3 | 106.6° | 106.8° |
| C5 | N4 | C4 | 105.5° | 109.8° |
| C5 | C3 | C2 | 117.9° | 118.8° |
| C5 | C3 | N3 | 109.8° | 106.0° |
| N4 | C4 | N3 | 114.4° | 110.2° |
| N4 | C4 | H1 | 122.8° | 124.9° |
| C3 | C2 | I1 | 121.0° | 120.6° |
| C2 | C3 | N3 | 132.3° | 135.2° |
| C3 | N3 | C4 | 103.6° | 107.1° |
| C3 | N3 | H4 | 128.2° | 126.4° |
| N3 | C4 | H1 | 122.8° | 124.9° |
| C4 | N3 | H4 | 128.2° | 126.5° |
| H2 | N1 | H3 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N5 | N2 | 178.1° | 179.9° |
| N1 | C1 | N5 | C5 | 175.4° | 179.9° |
| N1 | C1 | N2 | C2 | 178.0° | 180.0° |
| C1 | N1 | H2 | H3 | 120.0° | 180.0° |
| N5 | C1 | N2 | C2 | 0.1° | 0.1° |
| C1 | N5 | C5 | N4 | 179.8° | 180.0° |
| C1 | N5 | C5 | C3 | 4.0° | 0.2° |
| N5 | C1 | N1 | H2 | 0.0° | 180.0° |
| N5 | C1 | N1 | H3 | 120.0° | 0.1° |
| C5 | N5 | C1 | N2 | 2.7° | 0.1° |
| N5 | C5 | N4 | C3 | 176.4° | 179.8° |
| N5 | C5 | N4 | C4 | 179.0° | 179.9° |
| N5 | C5 | C3 | C2 | 2.8° | 0.2° |
| N5 | C5 | C3 | N3 | 178.5° | 179.8° |
| C1 | N2 | C2 | C3 | 1.6° | 0.1° |
| C1 | N2 | C2 | I1 | 174.4° | 179.9° |
| N2 | C1 | N1 | H2 | 178.3° | 0.1° |
| N2 | C1 | N1 | H3 | 61.7° | 180.0° |
| N2 | C2 | C3 | C5 | 0.3° | 0.0° |
| N2 | C2 | C3 | I1 | 175.9° | 180.0° |
| N2 | C2 | C3 | N3 | 178.0° | 179.5° |
| N4 | C5 | C3 | C2 | 179.3° | 179.9° |
| N4 | C5 | C3 | N3 | 2.0° | 0.3° |
| C5 | N4 | C4 | N3 | 2.5° | 0.0° |
| C5 | N4 | C4 | H1 | 177.6° | 179.8° |
| C3 | C5 | N4 | C4 | 2.6° | 0.2° |
| C5 | C3 | C2 | N3 | 178.3° | 179.5° |
| C5 | C3 | C2 | I1 | 175.6° | 180.0° |
| C5 | C3 | N3 | C4 | 0.6° | 0.3° |
| C5 | C3 | N3 | H4 | 179.5° | 179.6° |
| N4 | C4 | N3 | C3 | 1.2° | 0.2° |
| N4 | C4 | N3 | H1 | 180.0° | 179.8° |
| N4 | C4 | N3 | H4 | 178.8° | 179.7° |
| C2 | C3 | N3 | C4 | 179.0° | 179.8° |
| C2 | C3 | N3 | H4 | 1.0° | 0.1° |
| I1 | C2 | C3 | N3 | 6.1° | 0.5° |
| C3 | N3 | C4 | H4 | 180.0° | 180.0° |
| C3 | N3 | C4 | H1 | 178.9° | 180.0° |
| H1 | C4 | N3 | H4 | 1.2° | 0.1° |
