HSQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O5 | sing | 1.43Å | 1.41Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C7 | N2 | sing | 1.35Å | 1.34Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| N2 | C2 | sing | 1.47Å | 1.46Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| O3 | C3 | sing | 1.43Å | 1.42Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | C5 | sing | 1.43Å | 1.41Å | |
| O6 | C6 | sing | 1.43Å | 1.41Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| O7 | C7 | doub | 1.21Å | 1.24Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C1 | O1 | 110.4° | 109.5° |
| O5 | C1 | H1 | 111.7° | 109.5° |
| O5 | C1 | C2 | 105.7° | 109.4° |
| C1 | O5 | C5 | 113.7° | 114.1° |
| O1 | C1 | H1 | 107.1° | 109.5° |
| O1 | C1 | C2 | 110.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| H1 | C1 | C2 | 111.7° | 109.5° |
| C1 | C2 | C3 | 114.2° | 109.2° |
| C1 | C2 | H2 | 107.6° | 109.6° |
| C1 | C2 | N2 | 107.6° | 109.5° |
| C3 | C2 | H2 | 105.7° | 109.5° |
| C2 | C3 | C4 | 118.0° | 109.0° |
| C2 | C3 | H3 | 103.4° | 109.5° |
| C3 | C2 | N2 | 109.4° | 109.5° |
| C2 | C3 | O3 | 109.0° | 109.5° |
| H2 | C2 | N2 | 112.5° | 109.6° |
| C4 | C3 | H3 | 104.4° | 109.6° |
| C3 | C4 | C5 | 114.9° | 109.1° |
| C3 | C4 | O4 | 109.3° | 109.5° |
| C3 | C4 | H4 | 106.4° | 109.5° |
| C4 | C3 | O3 | 108.0° | 109.6° |
| H3 | C3 | O3 | 114.2° | 109.6° |
| C5 | C4 | O4 | 111.2° | 109.5° |
| C5 | C4 | H4 | 104.3° | 109.5° |
| C4 | C5 | C6 | 115.2° | 109.5° |
| C4 | C5 | H5 | 104.0° | 109.5° |
| C4 | C5 | O5 | 110.8° | 109.4° |
| O4 | C4 | H4 | 110.5° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C6 | C5 | H5 | 107.2° | 109.5° |
| C5 | C6 | H61 | 109.9° | 109.4° |
| C5 | C6 | H62 | 109.9° | 109.5° |
| C6 | C5 | O5 | 107.8° | 109.5° |
| C5 | C6 | O6 | 108.0° | 109.4° |
| H5 | C5 | O5 | 111.8° | 109.5° |
| H61 | C6 | H62 | 109.0° | 109.5° |
| H61 | C6 | O6 | 109.9° | 109.4° |
| H62 | C6 | O6 | 109.9° | 109.5° |
| N2 | C7 | C8 | 116.8° | 120.0° |
| C7 | N2 | C2 | 123.4° | 120.0° |
| C7 | N2 | HN2 | 118.3° | 120.0° |
| N2 | C7 | O7 | 122.5° | 120.0° |
| C7 | C8 | H81 | 109.5° | 109.5° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.5° |
| C8 | C7 | O7 | 120.7° | 120.0° |
| H81 | C8 | H82 | 109.4° | 109.4° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.4° |
| C2 | N2 | HN2 | 118.3° | 120.0° |
| C3 | O3 | HO3 | 109.5° | 113.9° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C1 | O1 | H1 | 121.7° | 120.0° |
| O5 | C1 | O1 | C2 | 116.5° | 120.0° |
| O5 | C1 | H1 | C2 | 118.1° | 119.9° |
| O5 | C1 | C2 | C3 | 38.5° | 57.6° |
| O5 | C1 | C2 | H2 | 155.4° | 177.5° |
| C1 | O5 | C5 | C4 | 62.0° | 61.2° |
| C1 | O5 | C5 | C6 | 171.1° | 178.9° |
| C1 | O5 | C5 | H5 | 53.5° | 58.8° |
| O5 | C1 | C2 | N2 | 83.1° | 62.3° |
| O5 | C1 | O1 | HO1 | 180.0° | 59.9° |
| O1 | C1 | H1 | C2 | 120.9° | 120.0° |
| O1 | C1 | C2 | C3 | 80.9° | 62.4° |
| O1 | C1 | C2 | H2 | 36.0° | 57.5° |
| O1 | C1 | C2 | N2 | 157.5° | 177.7° |
| O1 | C1 | O5 | C5 | 42.7° | 58.8° |
| H1 | C1 | C2 | C3 | 160.1° | 177.6° |
| H1 | C1 | C2 | H2 | 82.9° | 62.5° |
| H1 | C1 | C2 | N2 | 38.5° | 57.7° |
| H1 | C1 | O5 | C5 | 161.7° | 178.8° |
| H1 | C1 | O1 | HO1 | 58.3° | 60.0° |
| C1 | C2 | C3 | H2 | 118.1° | 119.9° |
| C1 | C2 | C3 | N2 | 120.5° | 119.9° |
| C1 | C2 | H2 | N2 | 118.3° | 120.2° |
| C1 | C2 | C3 | C4 | 4.4° | 57.0° |
| C1 | C2 | C3 | H3 | 110.1° | 176.8° |
| C1 | C2 | N2 | C7 | 156.3° | 154.5° |
| C1 | C2 | N2 | HN2 | 23.7° | 25.5° |
| C1 | C2 | C3 | O3 | 128.0° | 62.9° |
| C2 | C1 | O5 | C5 | 76.7° | 61.2° |
| C2 | C1 | O1 | HO1 | 63.5° | 179.9° |
| C3 | C2 | H2 | N2 | 119.3° | 120.1° |
| C2 | C3 | C4 | H3 | 114.0° | 119.8° |
| C2 | C3 | C4 | O3 | 124.0° | 119.9° |
| C2 | C3 | H3 | O3 | 118.3° | 120.2° |
| C2 | C3 | C4 | C5 | 18.9° | 57.0° |
| C2 | C3 | C4 | O4 | 144.7° | 62.9° |
| C2 | C3 | C4 | H4 | 95.9° | 176.9° |
| C3 | C2 | N2 | C7 | 79.2° | 85.9° |
| C3 | C2 | N2 | HN2 | 100.8° | 94.2° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 113.6° | 176.9° |
| H2 | C2 | C3 | H3 | 131.8° | 63.2° |
| H2 | C2 | N2 | C7 | 38.0° | 34.3° |
| H2 | C2 | N2 | HN2 | 142.0° | 145.7° |
| H2 | C2 | C3 | O3 | 9.9° | 57.0° |
| C4 | C3 | H3 | O3 | 117.8° | 120.3° |
| C3 | C4 | C5 | O4 | 124.8° | 119.9° |
| C3 | C4 | C5 | H4 | 116.0° | 119.9° |
| C3 | C4 | O4 | H4 | 116.7° | 120.2° |
| C3 | C4 | C5 | C6 | 133.7° | 177.6° |
| C3 | C4 | C5 | H5 | 109.3° | 62.4° |
| C4 | C3 | C2 | N2 | 125.0° | 62.9° |
| C4 | C3 | O3 | HO3 | 50.7° | 60.4° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| C3 | C4 | C5 | O5 | 11.0° | 57.6° |
| H3 | C3 | C4 | C5 | 95.1° | 176.8° |
| H3 | C3 | C4 | O4 | 30.7° | 56.9° |
| H3 | C3 | C4 | H4 | 150.1° | 63.3° |
| H3 | C3 | C2 | N2 | 10.4° | 56.9° |
| H3 | C3 | O3 | HO3 | 64.9° | 59.8° |
| C5 | C4 | O4 | H4 | 115.3° | 120.1° |
| C4 | C5 | C6 | H5 | 115.1° | 120.0° |
| C4 | C5 | C6 | O5 | 124.3° | 119.9° |
| C4 | C5 | H5 | O5 | 119.6° | 120.0° |
| C4 | C5 | C6 | H61 | 65.6° | 65.1° |
| C4 | C5 | C6 | H62 | 54.4° | 55.0° |
| C5 | C4 | C3 | O3 | 143.0° | 62.9° |
| C5 | C4 | O4 | HO4 | 52.0° | 60.4° |
| C4 | C5 | C6 | O6 | 174.4° | 175.0° |
| O4 | C4 | C5 | C6 | 8.9° | 57.7° |
| O4 | C4 | C5 | H5 | 125.8° | 177.7° |
| O4 | C4 | C3 | O3 | 91.2° | 177.3° |
| O4 | C4 | C5 | O5 | 113.8° | 62.2° |
| H4 | C4 | C5 | C6 | 110.2° | 62.5° |
| H4 | C4 | C5 | H5 | 6.7° | 57.5° |
| H4 | C4 | C3 | O3 | 28.1° | 57.0° |
| H4 | C4 | O4 | HO4 | 63.3° | 59.8° |
| H4 | C4 | C5 | O5 | 127.0° | 177.6° |
| C6 | C5 | H5 | O5 | 118.0° | 120.1° |
| C5 | C6 | H61 | H62 | 120.6° | 120.0° |
| C5 | C6 | H61 | O6 | 118.8° | 119.9° |
| C5 | C6 | H62 | O6 | 118.8° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| H5 | C5 | C6 | H61 | 179.2° | 175.0° |
| H5 | C5 | C6 | H62 | 60.7° | 65.0° |
| H5 | C5 | C6 | O6 | 59.3° | 55.0° |
| H61 | C6 | H62 | O6 | 120.6° | 120.0° |
| H61 | C6 | C5 | O5 | 58.7° | 54.9° |
| H61 | C6 | O6 | HO6 | 60.0° | 60.1° |
| H62 | C6 | C5 | O5 | 178.7° | 174.9° |
| H62 | C6 | O6 | HO6 | 60.0° | 60.0° |
| N2 | C7 | C8 | O7 | 179.1° | 180.0° |
| N2 | C7 | C8 | H81 | 179.1° | 90.1° |
| N2 | C7 | C8 | H82 | 61.0° | 150.0° |
| N2 | C7 | C8 | H83 | 59.0° | 30.0° |
| C7 | N2 | C2 | HN2 | 180.0° | 180.0° |
| C7 | C8 | H81 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H83 | 120.0° | 120.1° |
| C7 | C8 | H82 | H83 | 120.0° | 120.1° |
| C8 | C7 | N2 | C2 | 81.1° | 180.0° |
| C8 | C7 | N2 | HN2 | 98.9° | 0.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
| H81 | C8 | C7 | O7 | 0.0° | 89.9° |
| H82 | C8 | C7 | O7 | 120.0° | 30.0° |
| H83 | C8 | C7 | O7 | 120.0° | 150.0° |
| N2 | C2 | C3 | O3 | 111.5° | 177.2° |
| C2 | N2 | C7 | O7 | 99.9° | 0.0° |
| HN2 | N2 | C7 | O7 | 80.2° | 180.0° |
| O5 | C5 | C6 | O6 | 61.3° | 65.1° |
