HZS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C9 | sing | 1.43Å | 1.40Å | |
| O3 | C2 | sing | 1.43Å | 1.40Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C4 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | doub | 1.36Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| C19 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C7 | C23 | sing | 1.53Å | 1.53Å | |
| O12 | C1 | sing | 1.43Å | 1.40Å | |
| O12 | C13 | sing | 1.36Å | 1.41Å | |
| C14 | C13 | doub | 1.41Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.42Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | O10 | sing | 1.43Å | 1.41Å | |
| C22 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | C18 | sing | 1.37Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.43Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| O3 | H22 | sing | 0.97Å | 0.95Å | |
| O10 | H23 | sing | 0.97Å | 0.95Å | |
| O11 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C9 | C8 | 107.2° | 109.5° |
| O11 | C9 | C4 | 113.2° | 109.4° |
| O11 | C9 | H11 | 110.0° | 109.4° |
| C9 | O11 | H24 | 109.5° | 114.0° |
| O3 | C2 | C4 | 112.3° | 109.5° |
| O3 | C2 | C1 | 110.7° | 109.4° |
| O3 | C2 | H3 | 109.0° | 109.5° |
| C2 | O3 | H22 | 109.5° | 114.0° |
| C8 | C9 | C4 | 110.0° | 109.5° |
| C9 | C8 | C7 | 112.1° | 109.5° |
| C9 | C8 | H9 | 108.8° | 109.5° |
| C9 | C8 | H10 | 108.8° | 109.5° |
| C8 | C9 | H11 | 108.3° | 109.5° |
| C9 | C4 | C2 | 113.5° | 109.5° |
| C9 | C4 | C5 | 108.5° | 109.4° |
| C9 | C4 | H4 | 109.1° | 109.5° |
| C4 | C9 | H11 | 108.1° | 109.5° |
| C19 | C20 | C21 | 119.8° | 120.9° |
| C20 | C19 | C14 | 120.5° | 119.7° |
| C20 | C19 | H15 | 119.7° | 120.1° |
| C19 | C20 | H16 | 120.1° | 119.5° |
| C20 | C21 | C22 | 119.8° | 121.0° |
| C21 | C20 | H16 | 120.1° | 119.5° |
| C20 | C21 | H17 | 120.1° | 119.5° |
| C8 | C7 | C6 | 114.7° | 109.5° |
| C8 | C7 | C23 | 108.4° | 109.5° |
| C8 | C7 | H8 | 108.0° | 109.5° |
| C7 | C8 | H9 | 108.8° | 109.5° |
| C7 | C8 | H10 | 108.8° | 109.4° |
| C19 | C14 | C13 | 120.0° | 121.2° |
| C19 | C14 | C15 | 119.7° | 119.4° |
| C14 | C19 | H15 | 119.8° | 120.2° |
| C4 | C2 | C1 | 110.4° | 109.4° |
| C2 | C4 | C5 | 107.4° | 109.4° |
| C4 | C2 | H3 | 107.1° | 109.5° |
| C2 | C4 | H4 | 109.0° | 109.5° |
| C2 | C1 | O12 | 110.5° | 109.5° |
| C2 | C1 | H1 | 109.2° | 109.4° |
| C2 | C1 | H2 | 109.2° | 109.5° |
| C1 | C2 | H3 | 107.2° | 109.4° |
| C21 | C22 | C15 | 120.2° | 119.6° |
| C22 | C21 | H17 | 120.1° | 119.5° |
| C21 | C22 | H18 | 119.9° | 120.2° |
| C4 | C5 | C6 | 115.4° | 109.4° |
| C4 | C5 | O10 | 110.3° | 109.4° |
| C5 | C4 | H4 | 109.1° | 109.5° |
| C4 | C5 | H5 | 106.6° | 109.4° |
| C6 | C7 | C23 | 109.5° | 109.5° |
| C7 | C6 | C5 | 116.9° | 109.5° |
| C7 | C6 | H6 | 107.6° | 109.4° |
| C7 | C6 | H7 | 107.6° | 109.5° |
| C6 | C7 | H8 | 107.9° | 109.4° |
| C23 | C7 | H8 | 108.1° | 109.5° |
| C7 | C23 | H19 | 109.5° | 109.5° |
| C7 | C23 | H20 | 109.5° | 109.5° |
| C7 | C23 | H21 | 109.5° | 109.4° |
| C1 | O12 | C13 | 115.2° | 117.0° |
| O12 | C1 | H1 | 109.2° | 109.5° |
| O12 | C1 | H2 | 109.2° | 109.5° |
| O12 | C13 | C14 | 119.6° | 120.3° |
| O12 | C13 | C18 | 120.8° | 120.2° |
| C13 | C14 | C15 | 120.3° | 119.3° |
| C14 | C13 | C18 | 119.7° | 119.5° |
| C14 | C15 | C22 | 119.9° | 119.3° |
| C14 | C15 | C16 | 119.9° | 119.4° |
| C6 | C5 | O10 | 109.3° | 109.5° |
| C6 | C5 | H5 | 106.6° | 109.5° |
| C5 | C6 | H6 | 107.6° | 109.5° |
| C5 | C6 | H7 | 107.6° | 109.5° |
| O10 | C5 | H5 | 108.2° | 109.5° |
| C5 | O10 | H23 | 109.5° | 114.0° |
| C22 | C15 | C16 | 120.2° | 121.3° |
| C15 | C22 | H18 | 119.9° | 120.1° |
| C13 | C18 | C17 | 119.9° | 120.9° |
| C13 | C18 | H14 | 120.1° | 119.5° |
| C15 | C16 | C17 | 119.9° | 119.8° |
| C15 | C16 | H12 | 120.0° | 120.1° |
| C18 | C17 | C16 | 120.3° | 121.1° |
| C18 | C17 | H13 | 119.8° | 119.4° |
| C17 | C18 | H14 | 120.1° | 119.6° |
| C17 | C16 | H12 | 120.1° | 120.1° |
| C16 | C17 | H13 | 119.8° | 119.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.5° | 109.4° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H19 | C23 | H20 | 109.5° | 109.5° |
| H19 | C23 | H21 | 109.5° | 109.5° |
| H20 | C23 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C9 | C8 | C4 | 123.5° | 120.0° |
| O11 | C9 | C8 | H11 | 118.6° | 120.0° |
| O11 | C9 | C4 | H11 | 122.1° | 120.0° |
| O11 | C9 | C8 | C7 | 179.2° | 180.0° |
| O11 | C9 | C4 | C2 | 53.7° | 60.0° |
| O11 | C9 | C4 | C5 | 173.1° | 180.0° |
| O11 | C9 | C4 | H4 | 68.1° | 60.0° |
| O11 | C9 | C8 | H9 | 58.8° | 60.0° |
| O11 | C9 | C8 | H10 | 60.4° | 60.0° |
| O3 | C2 | C4 | C9 | 46.7° | 53.3° |
| O3 | C2 | C4 | C1 | 124.0° | 120.0° |
| O3 | C2 | C4 | H3 | 119.6° | 120.0° |
| O3 | C2 | C1 | H3 | 118.8° | 120.0° |
| O3 | C2 | C4 | C5 | 166.6° | 66.6° |
| O3 | C2 | C1 | O12 | 20.6° | 66.5° |
| O3 | C2 | C1 | H1 | 140.8° | 173.5° |
| O3 | C2 | C1 | H2 | 99.5° | 53.5° |
| O3 | C2 | C4 | H4 | 75.2° | 173.4° |
| C8 | C9 | C4 | H11 | 118.0° | 120.1° |
| C9 | C8 | C7 | H9 | 120.4° | 120.1° |
| C9 | C8 | C7 | H10 | 120.4° | 120.0° |
| C8 | C9 | C4 | C2 | 173.6° | 180.0° |
| C8 | C9 | C4 | C5 | 67.1° | 60.1° |
| C9 | C8 | C7 | C6 | 5.2° | 60.0° |
| C9 | C8 | C7 | C23 | 127.9° | 180.0° |
| C8 | C9 | C4 | H4 | 51.8° | 59.9° |
| C9 | C8 | C7 | H8 | 115.2° | 60.0° |
| C9 | C8 | H9 | H10 | 118.8° | 120.0° |
| C8 | C9 | O11 | H24 | 180.0° | 60.0° |
| C4 | C9 | C8 | C7 | 57.4° | 60.1° |
| C9 | C4 | C2 | C5 | 120.0° | 119.9° |
| C9 | C4 | C2 | H4 | 121.9° | 120.0° |
| C9 | C4 | C2 | C1 | 170.6° | 66.6° |
| C9 | C4 | C5 | H4 | 118.8° | 120.0° |
| C9 | C4 | C5 | C6 | 24.1° | 60.0° |
| C9 | C4 | C5 | O10 | 148.7° | 180.0° |
| C9 | C4 | C2 | H3 | 73.0° | 173.4° |
| C9 | C4 | C5 | H5 | 94.0° | 60.0° |
| C4 | C9 | C8 | H9 | 177.7° | 60.0° |
| C4 | C9 | C8 | H10 | 63.0° | 180.0° |
| C4 | C9 | O11 | H24 | 58.6° | 179.9° |
| C19 | C20 | C21 | H16 | 180.0° | 180.0° |
| C20 | C19 | C14 | H15 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.6° | 0.0° |
| C20 | C19 | C14 | C13 | 179.8° | 180.0° |
| C20 | C19 | C14 | C15 | 0.3° | 0.0° |
| C19 | C20 | C21 | H17 | 179.4° | 180.0° |
| C21 | C20 | C19 | C14 | 0.4° | 0.0° |
| C20 | C21 | C22 | H17 | 180.0° | 180.0° |
| C20 | C21 | C22 | C15 | 0.7° | 0.0° |
| C21 | C20 | C19 | H15 | 179.5° | 180.0° |
| C20 | C21 | C22 | H18 | 179.3° | 180.0° |
| C8 | C7 | C6 | C23 | 122.1° | 120.1° |
| C8 | C7 | C6 | H8 | 120.5° | 119.9° |
| C8 | C7 | C23 | H8 | 116.9° | 120.0° |
| C8 | C7 | C6 | C5 | 36.5° | 60.0° |
| C8 | C7 | C6 | H6 | 84.6° | 60.1° |
| C8 | C7 | C6 | H7 | 157.5° | 180.0° |
| C7 | C8 | H9 | H10 | 118.8° | 119.9° |
| C7 | C8 | C9 | H11 | 60.6° | 60.0° |
| C8 | C7 | C23 | H19 | 180.0° | 180.0° |
| C8 | C7 | C23 | H20 | 60.0° | 60.0° |
| C8 | C7 | C23 | H21 | 60.0° | 60.0° |
| C19 | C14 | C13 | O12 | 0.3° | 0.3° |
| C19 | C14 | C13 | C15 | 179.9° | 180.0° |
| C19 | C14 | C15 | C22 | 0.3° | 0.0° |
| C19 | C14 | C13 | C18 | 179.9° | 180.0° |
| C19 | C14 | C15 | C16 | 180.0° | 180.0° |
| C14 | C19 | C20 | H16 | 179.6° | 180.0° |
| C4 | C2 | C1 | H3 | 116.3° | 120.0° |
| C2 | C4 | C5 | H4 | 118.1° | 120.0° |
| C4 | C2 | C1 | O12 | 145.5° | 173.5° |
| C2 | C4 | C5 | C6 | 147.2° | 180.0° |
| C2 | C4 | C5 | O10 | 88.2° | 60.0° |
| C4 | C2 | C1 | H1 | 94.3° | 53.5° |
| C4 | C2 | C1 | H2 | 25.4° | 66.6° |
| C2 | C4 | C5 | H5 | 29.1° | 60.0° |
| C2 | C4 | C9 | H11 | 68.4° | 59.9° |
| C4 | C2 | O3 | H22 | 180.0° | 60.0° |
| C1 | C2 | C4 | C5 | 69.4° | 173.4° |
| C2 | C1 | O12 | H1 | 120.1° | 120.0° |
| C2 | C1 | O12 | H2 | 120.1° | 120.0° |
| C2 | C1 | O12 | C13 | 146.1° | 180.0° |
| C2 | C1 | H1 | H2 | 119.5° | 120.0° |
| C1 | C2 | C4 | H4 | 48.8° | 53.4° |
| C1 | C2 | O3 | H22 | 56.2° | 60.0° |
| C21 | C22 | C15 | C14 | 0.5° | 0.1° |
| C21 | C22 | C15 | H18 | 180.0° | 180.0° |
| C21 | C22 | C15 | C16 | 179.8° | 180.0° |
| C22 | C21 | C20 | H16 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 26.1° | 60.0° |
| C4 | C5 | C6 | O10 | 125.1° | 120.0° |
| C4 | C5 | C6 | H5 | 118.2° | 119.9° |
| C4 | C5 | O10 | H5 | 116.3° | 120.0° |
| C5 | C4 | C2 | H3 | 47.0° | 53.4° |
| C4 | C5 | C6 | H6 | 95.0° | 60.0° |
| C4 | C5 | C6 | H7 | 147.2° | 180.0° |
| C5 | C4 | C9 | H11 | 51.0° | 60.0° |
| C4 | C5 | O10 | H23 | 180.0° | 180.0° |
| C6 | C7 | C23 | H8 | 117.3° | 120.0° |
| C7 | C6 | C5 | H6 | 121.1° | 120.0° |
| C7 | C6 | C5 | H7 | 121.1° | 120.0° |
| C7 | C6 | C5 | O10 | 99.0° | 180.0° |
| C7 | C6 | C5 | H5 | 144.3° | 59.9° |
| C7 | C6 | H6 | H7 | 116.6° | 120.0° |
| C6 | C7 | C8 | H9 | 125.6° | 60.1° |
| C6 | C7 | C8 | H10 | 115.2° | 180.0° |
| C6 | C7 | C23 | H19 | 54.2° | 60.0° |
| C6 | C7 | C23 | H20 | 174.2° | 180.0° |
| C6 | C7 | C23 | H21 | 65.8° | 60.0° |
| C23 | C7 | C6 | C5 | 85.7° | 180.0° |
| C23 | C7 | C6 | H6 | 153.3° | 60.0° |
| C23 | C7 | C6 | H7 | 35.4° | 59.9° |
| C23 | C7 | C8 | H9 | 111.7° | 60.0° |
| C23 | C7 | C8 | H10 | 7.5° | 60.0° |
| C7 | C23 | H19 | H20 | 120.0° | 120.0° |
| C7 | C23 | H19 | H21 | 120.0° | 120.0° |
| C7 | C23 | H20 | H21 | 120.0° | 119.9° |
| C1 | O12 | C13 | C14 | 160.8° | 179.7° |
| C1 | O12 | C13 | C18 | 18.9° | 0.0° |
| O12 | C1 | H1 | H2 | 119.6° | 120.0° |
| O12 | C1 | C2 | H3 | 98.2° | 53.4° |
| O12 | C13 | C14 | C18 | 179.7° | 179.7° |
| O12 | C13 | C14 | C15 | 179.7° | 179.7° |
| O12 | C13 | C18 | C17 | 179.7° | 179.8° |
| C13 | O12 | C1 | H1 | 25.9° | 60.0° |
| C13 | O12 | C1 | H2 | 93.8° | 60.0° |
| O12 | C13 | C18 | H14 | 0.3° | 0.3° |
| C13 | C14 | C15 | C22 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C18 | C17 | 0.0° | 0.1° |
| C14 | C13 | C18 | H14 | 180.0° | 180.0° |
| C13 | C14 | C19 | H15 | 0.2° | 0.0° |
| C14 | C15 | C22 | C16 | 179.6° | 180.0° |
| C15 | C14 | C13 | C18 | 0.0° | 0.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H12 | 179.8° | 179.9° |
| C15 | C14 | C19 | H15 | 179.7° | 180.0° |
| C14 | C15 | C22 | H18 | 179.5° | 180.0° |
| C6 | C5 | O10 | H5 | 115.7° | 120.1° |
| C6 | C5 | C4 | H4 | 94.7° | 60.0° |
| C5 | C6 | H6 | H7 | 116.7° | 120.0° |
| C5 | C6 | C7 | H8 | 156.9° | 60.0° |
| C6 | C5 | O10 | H23 | 52.0° | 60.0° |
| O10 | C5 | C4 | H4 | 29.9° | 60.0° |
| O10 | C5 | C6 | H6 | 140.0° | 60.0° |
| O10 | C5 | C6 | H7 | 22.1° | 60.0° |
| C22 | C15 | C16 | C17 | 179.8° | 180.0° |
| C22 | C15 | C16 | H12 | 0.2° | 0.1° |
| C15 | C22 | C21 | H17 | 179.3° | 179.9° |
| C13 | C18 | C17 | H14 | 180.0° | 179.9° |
| C13 | C18 | C17 | C16 | 0.0° | 0.1° |
| C13 | C18 | C17 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H12 | 180.0° | 179.9° |
| C15 | C16 | C17 | H13 | 179.9° | 180.0° |
| C16 | C15 | C22 | H18 | 0.1° | 0.0° |
| C18 | C17 | C16 | H13 | 180.0° | 179.9° |
| C18 | C17 | C16 | H12 | 179.9° | 180.0° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| H1 | C1 | C2 | H3 | 22.0° | 66.5° |
| H2 | C1 | C2 | H3 | 141.7° | 173.4° |
| H3 | C2 | C4 | H4 | 165.2° | 66.6° |
| H3 | C2 | O3 | H22 | 61.5° | 179.9° |
| H4 | C4 | C5 | H5 | 147.2° | 179.9° |
| H4 | C4 | C9 | H11 | 169.8° | 180.0° |
| H5 | C5 | C6 | H6 | 23.2° | 180.0° |
| H5 | C5 | C6 | H7 | 94.7° | 60.1° |
| H5 | C5 | O10 | H23 | 63.7° | 60.1° |
| H6 | C6 | C7 | H8 | 35.9° | 180.0° |
| H7 | C6 | C7 | H8 | 82.0° | 60.0° |
| H8 | C7 | C8 | H9 | 5.2° | 180.0° |
| H8 | C7 | C8 | H10 | 124.4° | 60.0° |
| H8 | C7 | C23 | H19 | 63.1° | 60.0° |
| H8 | C7 | C23 | H20 | 56.9° | 60.0° |
| H8 | C7 | C23 | H21 | 176.8° | 180.0° |
| H9 | C8 | C9 | H11 | 59.8° | 180.0° |
| H10 | C8 | C9 | H11 | 179.0° | 59.9° |
| H11 | C9 | O11 | H24 | 62.5° | 60.0° |
| H12 | C16 | C17 | H13 | 0.1° | 0.1° |
| H13 | C17 | C18 | H14 | 0.0° | 0.0° |
| H15 | C19 | C20 | H16 | 0.4° | 0.0° |
| H16 | C20 | C21 | H17 | 0.6° | 0.0° |
| H17 | C21 | C22 | H18 | 0.7° | 0.0° |
| H19 | C23 | H20 | H21 | 120.0° | 120.0° |
