HHQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | doub | 1.31Å | 1.35Å | |
| N1 | C1 | sing | 1.34Å | 1.37Å | |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| C5 | C4 | sing | 1.41Å | 1.35Å | |
| C1 | C2 | sing | 1.52Å | 1.42Å | |
| C4 | C3 | doub | 1.34Å | 1.40Å | |
| C2 | C3 | sing | 1.52Å | 1.37Å | |
| C3 | I1 | sing | 2.10Å | 2.08Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C1 | 123.0° | 122.6° |
| N1 | C5 | C4 | 120.5° | 124.2° |
| N1 | C5 | H2 | 119.8° | 117.9° |
| N1 | C1 | O1 | 118.9° | 120.9° |
| N1 | C1 | C2 | 116.8° | 118.2° |
| O1 | C1 | C2 | 124.3° | 120.9° |
| C5 | C4 | C3 | 119.2° | 121.0° |
| C5 | C4 | H1 | 120.4° | 119.5° |
| C4 | C5 | H2 | 119.8° | 117.9° |
| C1 | C2 | C3 | 120.0° | 116.6° |
| C1 | C2 | H3 | 106.8° | 108.0° |
| C1 | C2 | H4 | 106.8° | 108.0° |
| C4 | C3 | C2 | 120.1° | 117.3° |
| C4 | C3 | I1 | 120.9° | 121.3° |
| C3 | C4 | H1 | 120.4° | 119.5° |
| C2 | C3 | I1 | 119.0° | 121.3° |
| C3 | C2 | H3 | 106.8° | 107.7° |
| C3 | C2 | H4 | 106.8° | 108.4° |
| H3 | C2 | H4 | 109.5° | 107.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | C1 | O1 | 175.0° | 179.9° |
| N1 | C5 | C4 | H2 | 180.0° | 179.9° |
| C5 | N1 | C1 | C2 | 4.5° | 0.3° |
| N1 | C5 | C4 | C3 | 4.7° | 0.1° |
| N1 | C5 | C4 | H1 | 175.3° | 179.8° |
| N1 | C1 | O1 | C2 | 179.5° | 179.8° |
| C1 | N1 | C5 | C4 | 4.5° | 0.1° |
| N1 | C1 | C2 | C3 | 5.0° | 0.5° |
| C1 | N1 | C5 | H2 | 175.5° | 179.9° |
| N1 | C1 | C2 | H3 | 126.5° | 121.8° |
| N1 | C1 | C2 | H4 | 116.5° | 121.8° |
| O1 | C1 | C2 | C3 | 174.5° | 179.8° |
| O1 | C1 | C2 | H3 | 53.0° | 58.4° |
| O1 | C1 | C2 | H4 | 64.0° | 57.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 5.4° | 0.3° |
| C5 | C4 | C3 | I1 | 177.4° | 179.6° |
| C1 | C2 | C3 | C4 | 5.6° | 0.5° |
| C1 | C2 | C3 | H3 | 121.5° | 121.5° |
| C1 | C2 | C3 | H4 | 121.5° | 122.1° |
| C1 | C2 | C3 | I1 | 177.1° | 179.5° |
| C1 | C2 | H3 | H4 | 115.2° | 116.4° |
| C4 | C3 | C2 | I1 | 177.3° | 180.0° |
| C3 | C4 | C5 | H2 | 175.3° | 180.0° |
| C4 | C3 | C2 | H3 | 127.1° | 122.0° |
| C4 | C3 | C2 | H4 | 115.9° | 121.6° |
| C2 | C3 | C4 | H1 | 174.7° | 180.0° |
| C3 | C2 | H3 | H4 | 115.2° | 116.8° |
| I1 | C3 | C4 | H1 | 2.6° | 0.0° |
| I1 | C3 | C2 | H3 | 55.6° | 57.9° |
| I1 | C3 | C2 | H4 | 61.4° | 58.4° |
| H1 | C4 | C5 | H2 | 4.7° | 0.4° |
