HS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C8 | doub | 1.21Å | 1.21Å | |
| C8 | N1 | sing | 1.35Å | 1.34Å | |
| C8 | C9 | sing | 1.51Å | 1.55Å | |
| N1 | O6 | doub | 1.22Å | 1.40Å | |
| C9 | C7 | sing | 1.53Å | 1.37Å | |
| C9 | N2 | sing | 1.47Å | 1.53Å | |
| C7 | O4 | sing | 1.43Å | 1.45Å | |
| N2 | S1 | sing | 1.66Å | 1.61Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | C3 | sing | 1.76Å | 1.62Å | |
| C3 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | O5 | sing | 1.36Å | 1.38Å | |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| O5 | C10 | sing | 1.43Å | 1.43Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C8 | N1 | 121.5° | 120.0° |
| O3 | C8 | C9 | 135.3° | 120.0° |
| N1 | C8 | C9 | 102.7° | 120.0° |
| C8 | N1 | O6 | 117.4° | 120.0° |
| C8 | C9 | C7 | 117.0° | 109.5° |
| C8 | C9 | N2 | 112.7° | 109.5° |
| C8 | C9 | H9 | 99.7° | 109.5° |
| C7 | C9 | N2 | 101.7° | 109.5° |
| C9 | C7 | O4 | 107.5° | 109.4° |
| C7 | C9 | H9 | 111.0° | 109.5° |
| C9 | C7 | H7 | 110.1° | 109.5° |
| C9 | C7 | H7A | 110.6° | 109.5° |
| C9 | N2 | S1 | 108.1° | 120.0° |
| N2 | C9 | H9 | 115.5° | 109.5° |
| C9 | N2 | HN2 | 110.0° | 120.0° |
| O4 | C7 | H7 | 110.1° | 109.5° |
| O4 | C7 | H7A | 110.5° | 109.5° |
| C7 | O4 | HO4 | 109.5° | 114.0° |
| N2 | S1 | O1 | 105.5° | 106.4° |
| N2 | S1 | O2 | 108.7° | 106.4° |
| N2 | S1 | C3 | 114.7° | 107.2° |
| S1 | N2 | HN2 | 109.9° | 120.0° |
| O1 | S1 | O2 | 109.6° | 123.2° |
| O1 | S1 | C3 | 109.0° | 106.4° |
| O2 | S1 | C3 | 109.1° | 106.4° |
| S1 | C3 | C6 | 120.4° | 119.9° |
| S1 | C3 | C1 | 121.5° | 120.0° |
| C6 | C3 | C1 | 118.2° | 120.1° |
| C3 | C6 | C5 | 121.4° | 120.0° |
| C3 | C6 | H6 | 119.3° | 120.0° |
| C3 | C1 | C2 | 120.6° | 120.1° |
| C3 | C1 | H1 | 119.7° | 120.0° |
| C6 | C5 | C4 | 120.1° | 119.9° |
| C5 | C6 | H6 | 119.3° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.1° |
| C5 | C4 | C2 | 118.9° | 119.9° |
| C5 | C4 | O5 | 122.0° | 120.1° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C2 | C4 | O5 | 119.1° | 120.1° |
| C4 | C2 | C1 | 120.8° | 120.0° |
| C4 | C2 | H2 | 119.6° | 120.1° |
| C4 | O5 | C10 | 123.0° | 117.0° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| C2 | C1 | H1 | 119.7° | 120.0° |
| O5 | C10 | H10 | 109.5° | 109.4° |
| O5 | C10 | H10A | 109.5° | 109.5° |
| O5 | C10 | H10B | 109.4° | 109.5° |
| H7 | C7 | H7A | 108.0° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.4° |
| H10A | C10 | H10B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C8 | N1 | C9 | 173.0° | 179.7° |
| O3 | C8 | N1 | O6 | 4.9° | 0.1° |
| O3 | C8 | C9 | C7 | 80.9° | 120.0° |
| O3 | C8 | C9 | N2 | 36.5° | 0.0° |
| O3 | C8 | C9 | H9 | 159.5° | 120.0° |
| N1 | C8 | C9 | C7 | 107.6° | 59.7° |
| N1 | C8 | C9 | N2 | 135.0° | 179.7° |
| N1 | C8 | C9 | H9 | 12.0° | 60.3° |
| C9 | C8 | N1 | O6 | 177.9° | 179.8° |
| C8 | C9 | C7 | N2 | 123.2° | 120.0° |
| C8 | C9 | C7 | H9 | 113.4° | 120.0° |
| C8 | C9 | N2 | H9 | 113.6° | 120.0° |
| C8 | C9 | C7 | O4 | 40.9° | 55.0° |
| C8 | C9 | N2 | S1 | 92.3° | 145.0° |
| C8 | C9 | C7 | H7 | 160.9° | 175.0° |
| C8 | C9 | C7 | H7A | 79.9° | 65.0° |
| C8 | C9 | N2 | HN2 | 147.7° | 35.0° |
| C7 | C9 | N2 | H9 | 120.3° | 120.0° |
| C9 | C7 | O4 | H7 | 120.0° | 120.0° |
| C9 | C7 | O4 | H7A | 120.8° | 120.1° |
| C7 | C9 | N2 | S1 | 141.6° | 95.0° |
| C9 | C7 | H7 | H7A | 120.8° | 120.0° |
| C9 | C7 | O4 | HO4 | 174.4° | 180.0° |
| C7 | C9 | N2 | HN2 | 21.6° | 85.0° |
| N2 | C9 | C7 | O4 | 82.3° | 65.0° |
| C9 | N2 | S1 | HN2 | 120.0° | 179.9° |
| C9 | N2 | S1 | O1 | 154.1° | 178.5° |
| C9 | N2 | S1 | O2 | 36.6° | 48.5° |
| C9 | N2 | S1 | C3 | 85.9° | 65.0° |
| N2 | C9 | C7 | H7 | 37.7° | 55.0° |
| N2 | C9 | C7 | H7A | 156.9° | 175.0° |
| O4 | C7 | C9 | H9 | 154.3° | 175.0° |
| O4 | C7 | H7 | H7A | 120.8° | 120.0° |
| N2 | S1 | O1 | O2 | 116.9° | 123.0° |
| N2 | S1 | O1 | C3 | 123.7° | 114.0° |
| N2 | S1 | O2 | C3 | 125.8° | 114.1° |
| N2 | S1 | C3 | C6 | 82.7° | 90.0° |
| N2 | S1 | C3 | C1 | 99.5° | 90.3° |
| S1 | N2 | C9 | H9 | 21.3° | 25.0° |
| O1 | S1 | O2 | C3 | 119.3° | 123.0° |
| O1 | S1 | C3 | C6 | 35.4° | 23.5° |
| O1 | S1 | C3 | C1 | 142.5° | 156.2° |
| O1 | S1 | N2 | HN2 | 34.1° | 1.5° |
| O2 | S1 | C3 | C6 | 155.1° | 156.5° |
| O2 | S1 | C3 | C1 | 22.8° | 23.2° |
| O2 | S1 | N2 | HN2 | 83.4° | 131.4° |
| S1 | C3 | C6 | C1 | 177.9° | 179.7° |
| S1 | C3 | C6 | C5 | 179.1° | 180.0° |
| S1 | C3 | C1 | C2 | 179.0° | 179.7° |
| C3 | S1 | N2 | HN2 | 154.1° | 115.0° |
| S1 | C3 | C6 | H6 | 0.9° | 0.0° |
| S1 | C3 | C1 | H1 | 1.0° | 0.1° |
| C3 | C6 | C5 | H6 | 180.0° | 179.9° |
| C3 | C6 | C5 | C4 | 0.9° | 0.0° |
| C6 | C3 | C1 | C2 | 1.0° | 0.6° |
| C3 | C6 | C5 | H5 | 179.1° | 180.0° |
| C6 | C3 | C1 | H1 | 178.9° | 179.8° |
| C1 | C3 | C6 | C5 | 1.2° | 0.3° |
| C3 | C1 | C2 | C4 | 0.7° | 0.6° |
| C3 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C3 | C6 | H6 | 178.9° | 179.7° |
| C3 | C1 | C2 | H2 | 179.3° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C2 | 0.5° | 0.1° |
| C6 | C5 | C4 | O5 | 179.3° | 180.0° |
| C5 | C4 | C2 | O5 | 179.8° | 180.0° |
| C5 | C4 | C2 | C1 | 0.4° | 0.2° |
| C5 | C4 | O5 | C10 | 8.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.1° | 180.0° |
| C5 | C4 | C2 | H2 | 179.6° | 180.0° |
| C4 | C2 | C1 | H2 | 180.0° | 179.7° |
| C2 | C4 | O5 | C10 | 171.8° | 0.0° |
| C2 | C4 | C5 | H5 | 179.5° | 180.0° |
| C4 | C2 | C1 | H1 | 179.3° | 179.8° |
| O5 | C4 | C2 | C1 | 179.4° | 179.7° |
| O5 | C4 | C5 | H5 | 0.7° | 0.1° |
| O5 | C4 | C2 | H2 | 0.6° | 0.0° |
| C4 | O5 | C10 | H10 | 41.9° | 60.1° |
| C4 | O5 | C10 | H10A | 161.9° | 59.9° |
| C4 | O5 | C10 | H10B | 78.1° | 180.0° |
| O5 | C10 | H10 | H10A | 120.0° | 120.0° |
| O5 | C10 | H10 | H10B | 120.0° | 119.9° |
| O5 | C10 | H10A | H10B | 120.0° | 120.0° |
| H9 | C9 | C7 | H7 | 85.7° | 65.0° |
| H9 | C9 | C7 | H7A | 33.6° | 55.0° |
| H9 | C9 | N2 | HN2 | 98.7° | 155.0° |
| H7 | C7 | O4 | HO4 | 54.4° | 60.0° |
| H7A | C7 | O4 | HO4 | 64.8° | 59.9° |
| H6 | C6 | C5 | H5 | 0.9° | 0.1° |
| H2 | C2 | C1 | H1 | 0.7° | 0.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
