HS4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | S1 | doub | 1.42Å | 1.45Å | |
| S1 | O3 | doub | 1.42Å | 1.40Å | |
| S1 | N1 | sing | 1.66Å | 1.60Å | |
| S1 | C13 | sing | 1.76Å | 1.60Å | |
| N1 | C12 | sing | 1.47Å | 1.44Å | |
| C12 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | O1 | doub | 1.21Å | 1.23Å | |
| C14 | N2 | sing | 1.35Å | 1.31Å | |
| N2 | O2 | sing | 1.42Å | 1.37Å | |
| C13 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.49Å | |
| C1 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | S1 | O3 | 118.3° | 123.1° |
| O4 | S1 | N1 | 98.9° | 106.4° |
| O4 | S1 | C13 | 96.0° | 106.4° |
| O3 | S1 | N1 | 108.5° | 106.4° |
| O3 | S1 | C13 | 114.6° | 106.4° |
| N1 | S1 | C13 | 119.3° | 107.2° |
| S1 | N1 | C12 | 126.9° | 120.0° |
| S1 | N1 | HN1 | 105.0° | 120.0° |
| S1 | C13 | C10 | 114.3° | 119.9° |
| S1 | C13 | C11 | 127.2° | 119.8° |
| N1 | C12 | C14 | 111.1° | 109.5° |
| C12 | N1 | HN1 | 105.0° | 120.0° |
| N1 | C12 | H12 | 109.1° | 109.5° |
| N1 | C12 | H12A | 109.1° | 109.5° |
| C12 | C14 | O1 | 123.4° | 120.0° |
| C12 | C14 | N2 | 114.4° | 120.0° |
| C14 | C12 | H12 | 109.1° | 109.5° |
| C14 | C12 | H12A | 109.1° | 109.5° |
| O1 | C14 | N2 | 122.2° | 120.0° |
| C14 | N2 | O2 | 118.4° | 120.0° |
| C14 | N2 | H1 | 120.8° | 120.0° |
| O2 | N2 | H1 | 120.8° | 120.0° |
| N2 | O2 | H2 | 109.5° | 114.0° |
| C10 | C13 | C11 | 118.5° | 120.3° |
| C13 | C10 | C5 | 121.4° | 120.1° |
| C13 | C10 | H10 | 119.3° | 119.9° |
| C13 | C11 | C8 | 120.1° | 120.1° |
| C13 | C11 | H11 | 120.0° | 119.9° |
| C10 | C5 | C2 | 120.0° | 119.9° |
| C5 | C10 | H10 | 119.3° | 120.0° |
| C10 | C5 | H5 | 120.0° | 120.1° |
| C5 | C2 | C8 | 118.9° | 119.7° |
| C5 | C2 | C1 | 119.4° | 120.2° |
| C2 | C5 | H5 | 120.0° | 120.0° |
| C11 | C8 | C2 | 121.0° | 119.9° |
| C8 | C11 | H11 | 120.0° | 120.0° |
| C11 | C8 | H8 | 119.5° | 120.0° |
| C8 | C2 | C1 | 121.6° | 120.1° |
| C2 | C8 | H8 | 119.5° | 120.1° |
| C2 | C1 | C4 | 123.7° | 120.1° |
| C2 | C1 | C3 | 117.3° | 120.1° |
| C4 | C1 | C3 | 118.8° | 119.7° |
| C1 | C4 | C7 | 120.3° | 119.9° |
| C1 | C4 | H4 | 119.9° | 120.1° |
| C1 | C3 | C6 | 120.9° | 119.9° |
| C1 | C3 | H3 | 119.6° | 120.1° |
| C4 | C7 | C9 | 120.4° | 120.1° |
| C7 | C4 | H4 | 119.8° | 120.1° |
| C4 | C7 | H7 | 119.8° | 119.9° |
| C7 | C9 | C6 | 119.6° | 120.3° |
| C9 | C7 | H7 | 119.8° | 120.0° |
| C7 | C9 | H9 | 120.2° | 119.8° |
| C9 | C6 | C3 | 120.0° | 120.1° |
| C6 | C9 | H9 | 120.2° | 119.9° |
| C9 | C6 | H6 | 120.0° | 120.0° |
| C3 | C6 | H6 | 120.0° | 120.0° |
| C6 | C3 | H3 | 119.6° | 120.0° |
| H12 | C12 | H12A | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S1 | O3 | N1 | 111.5° | 122.9° |
| O4 | S1 | O3 | C13 | 112.2° | 122.9° |
| O4 | S1 | N1 | C13 | 102.1° | 113.5° |
| O4 | S1 | N1 | C12 | 30.0° | 178.5° |
| O4 | S1 | C13 | C10 | 166.4° | 23.5° |
| O4 | S1 | C13 | C11 | 13.9° | 156.2° |
| O4 | S1 | N1 | HN1 | 152.4° | 1.5° |
| O3 | S1 | N1 | C13 | 133.9° | 113.6° |
| O3 | S1 | N1 | C12 | 154.0° | 48.6° |
| O3 | S1 | C13 | C10 | 41.4° | 156.4° |
| O3 | S1 | C13 | C11 | 138.9° | 23.3° |
| O3 | S1 | N1 | HN1 | 83.6° | 131.4° |
| S1 | N1 | C12 | HN1 | 122.3° | 180.0° |
| S1 | N1 | C12 | C14 | 74.6° | 165.0° |
| N1 | S1 | C13 | C10 | 89.8° | 90.0° |
| N1 | S1 | C13 | C11 | 89.8° | 90.3° |
| S1 | N1 | C12 | H12 | 165.2° | 75.0° |
| S1 | N1 | C12 | H12A | 45.6° | 45.0° |
| C13 | S1 | N1 | C12 | 72.1° | 65.0° |
| S1 | C13 | C10 | C11 | 179.7° | 179.7° |
| S1 | C13 | C10 | C5 | 179.1° | 180.0° |
| S1 | C13 | C11 | C8 | 179.3° | 180.0° |
| C13 | S1 | N1 | HN1 | 50.3° | 115.0° |
| S1 | C13 | C10 | H10 | 0.9° | 0.0° |
| S1 | C13 | C11 | H11 | 0.7° | 0.0° |
| N1 | C12 | C14 | H12 | 120.2° | 120.0° |
| N1 | C12 | C14 | H12A | 120.2° | 120.0° |
| N1 | C12 | C14 | O1 | 57.8° | 0.0° |
| N1 | C12 | C14 | N2 | 123.2° | 180.0° |
| N1 | C12 | H12 | H12A | 119.3° | 120.0° |
| C12 | C14 | O1 | N2 | 178.9° | 180.0° |
| C12 | C14 | N2 | O2 | 178.0° | 180.0° |
| C14 | C12 | N1 | HN1 | 47.7° | 15.0° |
| C14 | C12 | H12 | H12A | 119.3° | 120.1° |
| C12 | C14 | N2 | H1 | 2.0° | 0.0° |
| O1 | C14 | N2 | O2 | 1.0° | 0.0° |
| O1 | C14 | C12 | H12 | 62.4° | 120.0° |
| O1 | C14 | C12 | H12A | 178.0° | 120.0° |
| O1 | C14 | N2 | H1 | 179.0° | 180.0° |
| C14 | N2 | O2 | H1 | 180.0° | 180.0° |
| N2 | C14 | C12 | H12 | 116.6° | 60.0° |
| N2 | C14 | C12 | H12A | 3.0° | 60.0° |
| C14 | N2 | O2 | H2 | 0.5° | 180.0° |
| C13 | C10 | C5 | H10 | 180.0° | 180.0° |
| C13 | C10 | C5 | C2 | 1.7° | 0.0° |
| C10 | C13 | C11 | C8 | 1.1° | 0.3° |
| C13 | C10 | C5 | H5 | 178.3° | 180.0° |
| C10 | C13 | C11 | H11 | 178.9° | 179.7° |
| C11 | C13 | C10 | C5 | 1.2° | 0.3° |
| C13 | C11 | C8 | H11 | 180.0° | 180.0° |
| C13 | C11 | C8 | C2 | 1.5° | 0.0° |
| C11 | C13 | C10 | H10 | 178.8° | 179.7° |
| C13 | C11 | C8 | H8 | 178.5° | 180.0° |
| C10 | C5 | C2 | H5 | 180.0° | 179.9° |
| C10 | C5 | C2 | C8 | 2.1° | 0.3° |
| C10 | C5 | C2 | C1 | 177.5° | 180.0° |
| C5 | C2 | C8 | C11 | 2.0° | 0.3° |
| C5 | C2 | C8 | C1 | 175.3° | 179.7° |
| C5 | C2 | C1 | C4 | 42.4° | 180.0° |
| C5 | C2 | C1 | C3 | 132.6° | 0.3° |
| C2 | C5 | C10 | H10 | 178.3° | 179.9° |
| C5 | C2 | C8 | H8 | 178.0° | 179.7° |
| C11 | C8 | C2 | H8 | 180.0° | 180.0° |
| C11 | C8 | C2 | C1 | 177.3° | 180.0° |
| C8 | C2 | C1 | C4 | 142.3° | 0.3° |
| C8 | C2 | C1 | C3 | 42.6° | 180.0° |
| C8 | C2 | C5 | H5 | 177.9° | 179.7° |
| C2 | C8 | C11 | H11 | 178.5° | 180.0° |
| C2 | C1 | C4 | C3 | 175.0° | 179.7° |
| C2 | C1 | C4 | C7 | 177.9° | 180.0° |
| C2 | C1 | C3 | C6 | 178.2° | 179.8° |
| C1 | C2 | C5 | H5 | 2.5° | 0.1° |
| C1 | C2 | C8 | H8 | 2.7° | 0.0° |
| C2 | C1 | C4 | H4 | 2.1° | 0.1° |
| C2 | C1 | C3 | H3 | 1.8° | 0.0° |
| C1 | C4 | C7 | H4 | 180.0° | 180.0° |
| C1 | C4 | C7 | C9 | 1.5° | 0.0° |
| C4 | C1 | C3 | C6 | 2.9° | 0.5° |
| C1 | C4 | C7 | H7 | 178.5° | 180.0° |
| C4 | C1 | C3 | H3 | 177.1° | 179.7° |
| C3 | C1 | C4 | C7 | 2.9° | 0.2° |
| C1 | C3 | C6 | C9 | 1.4° | 0.5° |
| C1 | C3 | C6 | H3 | 180.0° | 179.8° |
| C3 | C1 | C4 | H4 | 177.1° | 179.8° |
| C1 | C3 | C6 | H6 | 178.6° | 179.7° |
| C4 | C7 | C9 | H7 | 180.0° | 180.0° |
| C4 | C7 | C9 | C6 | 0.0° | 0.0° |
| C4 | C7 | C9 | H9 | 180.0° | 180.0° |
| C7 | C9 | C6 | H9 | 180.0° | 180.0° |
| C7 | C9 | C6 | C3 | 0.0° | 0.2° |
| C9 | C7 | C4 | H4 | 178.5° | 180.0° |
| C7 | C9 | C6 | H6 | 179.9° | 180.0° |
| C9 | C6 | C3 | H6 | 180.0° | 179.8° |
| C6 | C9 | C7 | H7 | 180.0° | 180.0° |
| C9 | C6 | C3 | H3 | 178.6° | 179.7° |
| C3 | C6 | C9 | H9 | 179.9° | 179.8° |
| HN1 | N1 | C12 | H12 | 72.5° | 105.0° |
| HN1 | N1 | C12 | H12A | 168.0° | 135.0° |
| H10 | C10 | C5 | H5 | 1.7° | 0.0° |
| H11 | C11 | C8 | H8 | 1.5° | 0.0° |
| H4 | C4 | C7 | H7 | 1.5° | 0.0° |
| H7 | C7 | C9 | H9 | 0.0° | 0.0° |
| H9 | C9 | C6 | H6 | 0.1° | 0.0° |
| H6 | C6 | C3 | H3 | 1.4° | 0.1° |
| H1 | N2 | O2 | H2 | 179.5° | 0.0° |
