HXS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C2 | O16 | sing | 1.36Å | 1.34Å | |
| C3 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.44Å | |
| C7 | C17 | sing | 1.53Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.50Å | |
| C8 | C19 | sing | 1.53Å | 1.50Å | |
| C8 | C9 | sing | 1.51Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C9 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | O15 | sing | 1.36Å | 1.36Å | |
| C12 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O16 | HO16 | sing | 0.97Å | 0.95Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C20 | H20B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O15 | HO15 | sing | 0.97Å | 0.95Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 123.1° | 119.9° |
| C1 | C2 | C3 | 120.3° | 119.9° |
| C1 | C2 | O16 | 122.1° | 120.0° |
| C2 | C1 | H1 | 118.4° | 120.0° |
| C1 | C | C5 | 114.8° | 120.1° |
| C | C1 | H1 | 118.5° | 120.0° |
| C1 | C | H | 122.6° | 119.9° |
| C3 | C2 | O16 | 117.6° | 120.1° |
| C2 | C3 | C4 | 116.6° | 119.9° |
| C2 | C3 | H3 | 121.7° | 120.0° |
| C2 | O16 | HO16 | 109.5° | 114.0° |
| C3 | C4 | C5 | 123.0° | 120.1° |
| C4 | C3 | H3 | 121.7° | 120.1° |
| C3 | C4 | H4 | 118.5° | 120.0° |
| C4 | C5 | C | 122.2° | 120.1° |
| C4 | C5 | C7 | 113.3° | 120.0° |
| C5 | C4 | H4 | 118.5° | 119.9° |
| C | C5 | C7 | 124.3° | 119.9° |
| C5 | C | H | 122.6° | 120.0° |
| C5 | C7 | C17 | 102.0° | 109.5° |
| C5 | C7 | C8 | 128.0° | 109.5° |
| C5 | C7 | H7 | 105.7° | 109.5° |
| C17 | C7 | C8 | 117.7° | 109.5° |
| C7 | C17 | C18 | 107.1° | 109.5° |
| C17 | C7 | H7 | 120.2° | 109.5° |
| C7 | C17 | H17 | 110.3° | 109.5° |
| C7 | C17 | H17A | 110.8° | 109.5° |
| C7 | C8 | C19 | 111.1° | 109.5° |
| C7 | C8 | C9 | 96.2° | 109.5° |
| C8 | C7 | H7 | 83.0° | 109.5° |
| C7 | C8 | H8 | 115.7° | 109.5° |
| C18 | C17 | H17 | 110.2° | 109.5° |
| C18 | C17 | H17A | 110.7° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H18A | 109.5° | 109.5° |
| C17 | C18 | H18B | 109.5° | 109.5° |
| C19 | C8 | C9 | 106.2° | 109.5° |
| C8 | C19 | C20 | 112.3° | 109.5° |
| C19 | C8 | H8 | 107.1° | 109.5° |
| C8 | C19 | H19 | 108.6° | 109.5° |
| C8 | C19 | H19A | 107.9° | 109.5° |
| C8 | C9 | C14 | 117.5° | 119.9° |
| C8 | C9 | C10 | 123.4° | 120.0° |
| C9 | C8 | H8 | 120.0° | 109.5° |
| C20 | C19 | H19 | 108.5° | 109.4° |
| C20 | C19 | H19A | 107.9° | 109.4° |
| C19 | C20 | H20 | 109.5° | 109.5° |
| C19 | C20 | H20A | 109.4° | 109.5° |
| C19 | C20 | H20B | 109.5° | 109.5° |
| C14 | C9 | C10 | 118.9° | 120.1° |
| C9 | C14 | C13 | 119.2° | 120.0° |
| C9 | C14 | H14 | 120.4° | 120.0° |
| C9 | C10 | C11 | 121.3° | 120.1° |
| C9 | C10 | H10 | 119.4° | 120.0° |
| C14 | C13 | C12 | 123.0° | 119.9° |
| C13 | C14 | H14 | 120.4° | 120.0° |
| C14 | C13 | H13 | 118.5° | 120.0° |
| C13 | C12 | O15 | 119.4° | 120.0° |
| C13 | C12 | C11 | 116.9° | 119.9° |
| C12 | C13 | H13 | 118.5° | 120.1° |
| O15 | C12 | C11 | 123.7° | 120.1° |
| C12 | O15 | HO15 | 109.5° | 114.0° |
| C12 | C11 | C10 | 120.7° | 119.9° |
| C12 | C11 | H11 | 119.6° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.1° |
| C11 | C10 | H10 | 119.4° | 120.0° |
| H17 | C17 | H17A | 107.7° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| H19 | C19 | H19A | 111.7° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H20 | C20 | H20B | 109.4° | 109.5° |
| H20A | C20 | H20B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | O16 | 178.7° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.1° |
| C2 | C1 | C | C5 | 1.2° | 0.1° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| C1 | C2 | O16 | HO16 | 18.3° | 90.0° |
| C2 | C1 | C | H | 178.8° | 180.0° |
| C | C1 | C2 | C3 | 0.3° | 0.1° |
| C | C1 | C2 | O16 | 179.0° | 180.0° |
| C1 | C | C5 | C4 | 2.5° | 0.1° |
| C1 | C | C5 | H | 180.0° | 179.9° |
| C1 | C | C5 | C7 | 177.9° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.8° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| C3 | C2 | O16 | HO16 | 163.0° | 90.1° |
| O16 | C2 | C3 | C4 | 179.3° | 180.0° |
| O16 | C2 | C1 | H1 | 1.1° | 0.3° |
| O16 | C2 | C3 | H3 | 0.8° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C | 2.5° | 0.0° |
| C3 | C4 | C5 | C7 | 178.3° | 180.0° |
| C4 | C5 | C | C7 | 175.4° | 180.0° |
| C4 | C5 | C7 | C17 | 78.2° | 120.7° |
| C4 | C5 | C7 | C8 | 141.6° | 119.3° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| C4 | C5 | C | H | 177.5° | 180.0° |
| C4 | C5 | C7 | H7 | 48.2° | 0.7° |
| C | C5 | C7 | C17 | 97.5° | 59.3° |
| C | C5 | C7 | C8 | 42.6° | 60.7° |
| C5 | C | C1 | H1 | 178.7° | 179.8° |
| C | C5 | C4 | H4 | 177.5° | 179.9° |
| C | C5 | C7 | H7 | 136.0° | 179.3° |
| C5 | C7 | C17 | C8 | 145.2° | 120.0° |
| C5 | C7 | C17 | H7 | 116.4° | 120.0° |
| C5 | C7 | C8 | H7 | 104.5° | 120.0° |
| C5 | C7 | C17 | C18 | 30.4° | 65.0° |
| C5 | C7 | C8 | C19 | 51.9° | 60.8° |
| C5 | C7 | C8 | C9 | 161.9° | 179.2° |
| C7 | C5 | C4 | H4 | 1.6° | 0.0° |
| C7 | C5 | C | H | 2.1° | 0.0° |
| C5 | C7 | C17 | H17 | 150.4° | 175.0° |
| C5 | C7 | C17 | H17A | 90.5° | 55.0° |
| C5 | C7 | C8 | H8 | 70.5° | 59.1° |
| C17 | C7 | C8 | H7 | 120.5° | 120.0° |
| C7 | C17 | C18 | H17 | 120.0° | 120.0° |
| C7 | C17 | C18 | H17A | 120.9° | 120.0° |
| C17 | C7 | C8 | C19 | 173.2° | 179.2° |
| C17 | C7 | C8 | C9 | 63.1° | 59.2° |
| C7 | C17 | H17 | H17A | 121.0° | 120.0° |
| C7 | C17 | C18 | H18 | 127.6° | 60.0° |
| C7 | C17 | C18 | H18A | 7.6° | 60.0° |
| C7 | C17 | C18 | H18B | 112.4° | 180.0° |
| C17 | C7 | C8 | H8 | 64.5° | 60.8° |
| C8 | C7 | C17 | C18 | 175.6° | 175.0° |
| C7 | C8 | C19 | C9 | 103.5° | 120.0° |
| C7 | C8 | C19 | H8 | 127.2° | 120.0° |
| C7 | C8 | C9 | H8 | 124.5° | 120.0° |
| C7 | C8 | C19 | C20 | 74.0° | 174.4° |
| C7 | C8 | C9 | C14 | 17.9° | 120.0° |
| C7 | C8 | C9 | C10 | 157.4° | 59.7° |
| C8 | C7 | C17 | H17 | 64.4° | 55.0° |
| C8 | C7 | C17 | H17A | 54.7° | 65.0° |
| C7 | C8 | C19 | H19 | 46.0° | 65.6° |
| C7 | C8 | C19 | H19A | 167.2° | 54.5° |
| C18 | C17 | C7 | H7 | 86.0° | 55.0° |
| C18 | C17 | H17 | H17A | 120.9° | 120.0° |
| C17 | C18 | H18 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18B | 120.0° | 120.0° |
| C17 | C18 | H18A | H18B | 120.0° | 120.0° |
| C19 | C8 | C9 | H8 | 121.4° | 120.0° |
| C8 | C19 | C20 | H19 | 120.0° | 120.0° |
| C8 | C19 | C20 | H19A | 118.8° | 120.0° |
| C19 | C8 | C9 | C14 | 96.2° | 120.0° |
| C19 | C8 | C9 | C10 | 88.5° | 60.3° |
| C19 | C8 | C7 | H7 | 52.7° | 59.2° |
| C8 | C19 | H19 | H19A | 118.9° | 120.1° |
| C8 | C19 | C20 | H20 | 70.1° | 176.5° |
| C8 | C19 | C20 | H20A | 169.8° | 63.4° |
| C8 | C19 | C20 | H20B | 49.8° | 56.5° |
| C9 | C8 | C19 | C20 | 29.5° | 65.6° |
| C8 | C9 | C14 | C10 | 175.5° | 179.8° |
| C8 | C9 | C14 | C13 | 177.8° | 180.0° |
| C8 | C9 | C10 | C11 | 177.9° | 179.8° |
| C9 | C8 | C7 | H7 | 57.4° | 60.8° |
| C9 | C8 | C19 | H19 | 149.5° | 54.4° |
| C9 | C8 | C19 | H19A | 89.4° | 174.5° |
| C8 | C9 | C14 | H14 | 2.2° | 0.0° |
| C8 | C9 | C10 | H10 | 2.1° | 0.0° |
| C20 | C19 | C8 | H8 | 158.8° | 54.5° |
| C20 | C19 | H19 | H19A | 118.8° | 120.0° |
| C19 | C20 | H20 | H20A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20B | 120.0° | 120.0° |
| C19 | C20 | H20A | H20B | 120.0° | 120.0° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 1.2° | 0.0° |
| C14 | C9 | C10 | C11 | 2.7° | 0.5° |
| C14 | C9 | C8 | H8 | 142.4° | 0.0° |
| C9 | C14 | C13 | H13 | 178.8° | 180.0° |
| C14 | C9 | C10 | H10 | 177.3° | 179.8° |
| C10 | C9 | C14 | C13 | 2.3° | 0.3° |
| C9 | C10 | C11 | C12 | 1.8° | 0.5° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C8 | H8 | 32.9° | 179.7° |
| C10 | C9 | C14 | H14 | 177.6° | 179.8° |
| C9 | C10 | C11 | H11 | 178.2° | 179.7° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | O15 | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.1° |
| C13 | C12 | O15 | C11 | 179.3° | 180.0° |
| C13 | C12 | C11 | C10 | 0.6° | 0.3° |
| C12 | C13 | C14 | H14 | 178.7° | 180.0° |
| C13 | C12 | O15 | HO15 | 22.7° | 90.1° |
| C13 | C12 | C11 | H11 | 179.4° | 179.9° |
| O15 | C12 | C11 | C10 | 179.9° | 179.7° |
| O15 | C12 | C13 | H13 | 0.3° | 0.0° |
| O15 | C12 | C11 | H11 | 0.1° | 0.0° |
| C12 | C11 | C10 | H11 | 180.0° | 179.8° |
| C11 | C12 | C13 | H13 | 179.6° | 180.0° |
| C11 | C12 | O15 | HO15 | 156.6° | 89.9° |
| C12 | C11 | C10 | H10 | 178.1° | 179.8° |
| H1 | C1 | C | H | 1.2° | 0.3° |
| H3 | C3 | C4 | H4 | 0.8° | 0.0° |
| H7 | C7 | C17 | H17 | 34.0° | 65.0° |
| H7 | C7 | C17 | H17A | 153.1° | 175.0° |
| H7 | C7 | C8 | H8 | 175.0° | 179.2° |
| H17 | C17 | C18 | H18 | 112.4° | 180.0° |
| H17 | C17 | C18 | H18A | 127.6° | 60.0° |
| H17 | C17 | C18 | H18B | 7.6° | 60.0° |
| H17A | C17 | C18 | H18 | 6.7° | 60.0° |
| H17A | C17 | C18 | H18A | 113.3° | NaN° |
| H17A | C17 | C18 | H18B | 126.7° | 60.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| H8 | C8 | C19 | H19 | 81.2° | 174.4° |
| H8 | C8 | C19 | H19A | 40.0° | 65.5° |
| H19 | C19 | C20 | H20 | 49.9° | 56.6° |
| H19 | C19 | C20 | H20A | 70.1° | 176.6° |
| H19 | C19 | C20 | H20B | 169.9° | 63.4° |
| H19A | C19 | C20 | H20 | 171.0° | 63.5° |
| H19A | C19 | C20 | H20A | 51.0° | 56.6° |
| H19A | C19 | C20 | H20B | 69.0° | 176.5° |
| H20 | C20 | H20A | H20B | 120.0° | 120.0° |
| H14 | C14 | C13 | H13 | 1.3° | 0.0° |
| H11 | C11 | C10 | H10 | 1.9° | 0.0° |
