X1H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | O3 | sing | 1.43Å | 1.38Å | |
| O3 | C21 | sing | 1.36Å | 1.37Å | |
| C21 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | C19 | doub | 1.39Å | 1.48Å | Aromatic |
| C20 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C16 | sing | 1.40Å | 1.43Å | Aromatic |
| C19 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.49Å | |
| C15 | O1 | doub | 1.22Å | 1.22Å | |
| C15 | C8 | sing | 1.46Å | 1.50Å | |
| C8 | C11 | sing | 1.46Å | 1.61Å | Aromatic |
| C8 | C7 | doub | 1.37Å | 1.60Å | Aromatic |
| C11 | C13 | sing | 1.41Å | 1.35Å | Aromatic |
| C11 | C9 | doub | 1.39Å | 1.53Å | Aromatic |
| C13 | C14 | doub | 1.37Å | 1.41Å | Aromatic |
| C14 | C12 | sing | 1.39Å | 1.45Å | Aromatic |
| C12 | O4 | sing | 1.36Å | 1.38Å | |
| C12 | C10 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.37Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| S1 | C7 | sing | 1.75Å | 1.56Å | Aromatic |
| C7 | C4 | sing | 1.47Å | 1.47Å | Aromatic |
| C4 | C2 | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | C6 | doub | 1.40Å | 1.49Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| C3 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O2 | HA | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O3 | C21 | 119.8° | 117.0° |
| O3 | C22 | H221 | 109.5° | 109.4° |
| O3 | C22 | H222 | 109.5° | 109.5° |
| O3 | C22 | H223 | 109.5° | 109.5° |
| O3 | C21 | C20 | 120.4° | 119.9° |
| O3 | C21 | C19 | 119.7° | 119.9° |
| C20 | C21 | C19 | 119.9° | 120.2° |
| C21 | C20 | C18 | 120.4° | 120.0° |
| C21 | C20 | H20 | 119.8° | 120.0° |
| C21 | C19 | C17 | 119.7° | 120.1° |
| C21 | C19 | H19 | 120.2° | 119.9° |
| C20 | C18 | C16 | 119.5° | 119.9° |
| C18 | C20 | H20 | 119.8° | 120.0° |
| C20 | C18 | H18 | 120.3° | 120.0° |
| C18 | C16 | C17 | 120.2° | 119.8° |
| C18 | C16 | C15 | 121.3° | 120.1° |
| C16 | C18 | H18 | 120.2° | 120.0° |
| C19 | C17 | C16 | 120.3° | 119.9° |
| C17 | C19 | H19 | 120.2° | 120.0° |
| C19 | C17 | H17 | 119.8° | 120.0° |
| C17 | C16 | C15 | 118.4° | 120.1° |
| C16 | C17 | H17 | 119.9° | 120.1° |
| C16 | C15 | O1 | 118.6° | 120.0° |
| C16 | C15 | C8 | 122.7° | 120.0° |
| O1 | C15 | C8 | 118.0° | 120.0° |
| C15 | C8 | C11 | 123.9° | 123.2° |
| C15 | C8 | C7 | 127.6° | 123.1° |
| C11 | C8 | C7 | 108.5° | 113.7° |
| C8 | C11 | C13 | 129.5° | 128.7° |
| C8 | C11 | C9 | 109.0° | 112.2° |
| C8 | C7 | S1 | 108.9° | 110.9° |
| C8 | C7 | C4 | 124.9° | 124.5° |
| C13 | C11 | C9 | 121.5° | 119.1° |
| C11 | C13 | C14 | 120.0° | 120.6° |
| C11 | C13 | H13 | 120.0° | 119.7° |
| C11 | C9 | C10 | 118.0° | 119.7° |
| C11 | C9 | S1 | 107.6° | 110.5° |
| C13 | C14 | C12 | 119.7° | 120.2° |
| C14 | C13 | H13 | 120.0° | 119.8° |
| C13 | C14 | H14 | 120.1° | 119.9° |
| C14 | C12 | O4 | 117.6° | 120.0° |
| C14 | C12 | C10 | 120.7° | 120.1° |
| C12 | C14 | H14 | 120.2° | 119.9° |
| O4 | C12 | C10 | 121.7° | 120.0° |
| C12 | O4 | H4 | 109.5° | 114.0° |
| C12 | C10 | C9 | 120.1° | 120.4° |
| C12 | C10 | H10 | 120.0° | 119.9° |
| C10 | C9 | S1 | 134.4° | 129.8° |
| C9 | C10 | H10 | 120.0° | 119.7° |
| C9 | S1 | C7 | 106.0° | 92.7° |
| S1 | C7 | C4 | 125.7° | 124.6° |
| C7 | C4 | C2 | 121.4° | 120.1° |
| C7 | C4 | C6 | 115.8° | 120.1° |
| C2 | C4 | C6 | 121.6° | 119.8° |
| C4 | C2 | C1 | 117.8° | 119.9° |
| C4 | C2 | H2 | 121.1° | 120.0° |
| C4 | C6 | C5 | 119.7° | 119.9° |
| C4 | C6 | H6 | 120.1° | 120.0° |
| C2 | C1 | C3 | 120.7° | 120.1° |
| C1 | C2 | H2 | 121.1° | 120.1° |
| C2 | C1 | H1 | 119.7° | 119.9° |
| C1 | C3 | O2 | 119.3° | 119.9° |
| C1 | C3 | C5 | 121.5° | 120.2° |
| C3 | C1 | H1 | 119.6° | 119.9° |
| O2 | C3 | C5 | 119.2° | 119.9° |
| C3 | O2 | HA | 109.5° | 114.0° |
| C3 | C5 | C6 | 118.2° | 120.1° |
| C3 | C5 | H5 | 120.9° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C6 | C5 | H5 | 120.9° | 120.0° |
| H221 | C22 | H222 | 109.4° | 109.4° |
| H221 | C22 | H223 | 109.5° | 109.5° |
| H222 | C22 | H223 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | O3 | C21 | C20 | 156.3° | 174.5° |
| C22 | O3 | C21 | C19 | 24.2° | 5.2° |
| O3 | C22 | H221 | H222 | 120.0° | 120.0° |
| O3 | C22 | H221 | H223 | 120.0° | 120.0° |
| O3 | C22 | H222 | H223 | 120.0° | 120.0° |
| O3 | C21 | C20 | C19 | 179.5° | 179.7° |
| O3 | C21 | C20 | C18 | 179.4° | 180.0° |
| O3 | C21 | C19 | C17 | 179.2° | 179.9° |
| C21 | O3 | C22 | H221 | 116.3° | 64.8° |
| C21 | O3 | C22 | H222 | 123.7° | 55.1° |
| C21 | O3 | C22 | H223 | 3.7° | 175.1° |
| O3 | C21 | C20 | H20 | 0.6° | 0.1° |
| O3 | C21 | C19 | H19 | 0.8° | 0.0° |
| C21 | C20 | C18 | H20 | 180.0° | 179.9° |
| C21 | C20 | C18 | C16 | 0.1° | 0.1° |
| C20 | C21 | C19 | C17 | 0.2° | 0.2° |
| C20 | C21 | C19 | H19 | 179.7° | 179.7° |
| C21 | C20 | C18 | H18 | 179.9° | 180.0° |
| C19 | C21 | C20 | C18 | 0.1° | 0.3° |
| C21 | C19 | C17 | H19 | 180.0° | 179.9° |
| C21 | C19 | C17 | C16 | 0.4° | 0.1° |
| C19 | C21 | C20 | H20 | 179.9° | 179.8° |
| C21 | C19 | C17 | H17 | 179.5° | 180.0° |
| C20 | C18 | C16 | H18 | 180.0° | 179.9° |
| C20 | C18 | C16 | C17 | 0.3° | 0.2° |
| C20 | C18 | C16 | C15 | 178.5° | 180.0° |
| C18 | C16 | C17 | C19 | 0.5° | 0.3° |
| C18 | C16 | C17 | C15 | 178.2° | 179.8° |
| C18 | C16 | C15 | O1 | 147.4° | 5.4° |
| C18 | C16 | C15 | C8 | 22.7° | 174.7° |
| C16 | C18 | C20 | H20 | 179.9° | 180.0° |
| C18 | C16 | C17 | H17 | 179.5° | 179.7° |
| C19 | C17 | C16 | H17 | 180.0° | 179.9° |
| C19 | C17 | C16 | C15 | 178.7° | 179.9° |
| C17 | C16 | C15 | O1 | 30.8° | 174.4° |
| C17 | C16 | C15 | C8 | 159.1° | 5.6° |
| C16 | C17 | C19 | H19 | 179.5° | 180.0° |
| C17 | C16 | C18 | H18 | 179.7° | 179.7° |
| C16 | C15 | O1 | C8 | 170.6° | 180.0° |
| C16 | C15 | C8 | C11 | 143.1° | 95.1° |
| C16 | C15 | C8 | C7 | 38.1° | 84.6° |
| C15 | C16 | C18 | H18 | 1.6° | 0.1° |
| C15 | C16 | C17 | H17 | 1.3° | 0.0° |
| O1 | C15 | C8 | C11 | 27.0° | 84.8° |
| O1 | C15 | C8 | C7 | 151.7° | 95.5° |
| C15 | C8 | C11 | C7 | 179.0° | 179.7° |
| C15 | C8 | C11 | C13 | 1.1° | 0.0° |
| C15 | C8 | C11 | C9 | 178.9° | 180.0° |
| C15 | C8 | C7 | S1 | 178.4° | 179.9° |
| C15 | C8 | C7 | C4 | 5.8° | 0.0° |
| C8 | C11 | C13 | C9 | 180.0° | 180.0° |
| C8 | C11 | C13 | C14 | 179.4° | 179.9° |
| C8 | C11 | C9 | C10 | 179.5° | 180.0° |
| C8 | C11 | C9 | S1 | 0.3° | 0.0° |
| C11 | C8 | C7 | S1 | 0.5° | 0.4° |
| C11 | C8 | C7 | C4 | 173.2° | 179.8° |
| C8 | C11 | C13 | H13 | 0.6° | 0.0° |
| C7 | C8 | C11 | C13 | 179.9° | 179.7° |
| C7 | C8 | C11 | C9 | 0.1° | 0.2° |
| C8 | C7 | S1 | C9 | 0.6° | 0.3° |
| C8 | C7 | S1 | C4 | 172.6° | 179.9° |
| C8 | C7 | C4 | C2 | 138.7° | 48.3° |
| C8 | C7 | C4 | C6 | 53.0° | 131.9° |
| C11 | C13 | C14 | H13 | 180.0° | 180.0° |
| C11 | C13 | C14 | C12 | 1.0° | 0.1° |
| C13 | C11 | C9 | C10 | 0.5° | 0.0° |
| C13 | C11 | C9 | S1 | 179.7° | 180.0° |
| C11 | C13 | C14 | H14 | 179.0° | 180.0° |
| C9 | C11 | C13 | C14 | 0.7° | 0.0° |
| C11 | C9 | C10 | C12 | 0.6° | 0.0° |
| C11 | C9 | C10 | S1 | 179.8° | 180.0° |
| C11 | C9 | S1 | C7 | 0.6° | 0.2° |
| C9 | C11 | C13 | H13 | 179.3° | 180.0° |
| C11 | C9 | C10 | H10 | 179.4° | 180.0° |
| C13 | C14 | C12 | H14 | 180.0° | 179.9° |
| C13 | C14 | C12 | O4 | 178.8° | 180.0° |
| C13 | C14 | C12 | C10 | 1.1° | 0.1° |
| C14 | C12 | O4 | C10 | 179.9° | 179.9° |
| C14 | C12 | C10 | C9 | 1.0° | 0.0° |
| C12 | C14 | C13 | H13 | 179.0° | 180.0° |
| C14 | C12 | O4 | H4 | 139.5° | 90.0° |
| C14 | C12 | C10 | H10 | 179.0° | 180.0° |
| O4 | C12 | C10 | C9 | 178.9° | 179.9° |
| O4 | C12 | C14 | H14 | 1.2° | 0.2° |
| O4 | C12 | C10 | H10 | 1.1° | 0.1° |
| C12 | C10 | C9 | H10 | 180.0° | 180.0° |
| C12 | C10 | C9 | S1 | 179.6° | 180.0° |
| C10 | C12 | C14 | H14 | 178.9° | 180.0° |
| C10 | C12 | O4 | H4 | 40.4° | 89.9° |
| C10 | C9 | S1 | C7 | 179.2° | 179.8° |
| C9 | S1 | C7 | C4 | 173.2° | 179.8° |
| S1 | C9 | C10 | H10 | 0.4° | 0.0° |
| S1 | C7 | C4 | C2 | 49.8° | 131.5° |
| S1 | C7 | C4 | C6 | 118.4° | 48.3° |
| C7 | C4 | C2 | C6 | 167.6° | 179.8° |
| C7 | C4 | C2 | C1 | 175.2° | 179.9° |
| C7 | C4 | C6 | C5 | 176.6° | 179.6° |
| C7 | C4 | C2 | H2 | 4.8° | 0.0° |
| C7 | C4 | C6 | H6 | 3.4° | 0.1° |
| C4 | C2 | C1 | H2 | 180.0° | 180.0° |
| C4 | C2 | C1 | C3 | 3.9° | 0.0° |
| C2 | C4 | C6 | C5 | 8.4° | 0.6° |
| C2 | C4 | C6 | H6 | 171.7° | 179.7° |
| C4 | C2 | C1 | H1 | 176.2° | 180.0° |
| C6 | C4 | C2 | C1 | 7.7° | 0.3° |
| C4 | C6 | C5 | C3 | 4.6° | 0.6° |
| C4 | C6 | C5 | H6 | 180.0° | 179.7° |
| C6 | C4 | C2 | H2 | 172.4° | 179.8° |
| C4 | C6 | C5 | H5 | 175.3° | 179.7° |
| C2 | C1 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C3 | O2 | 178.0° | 180.0° |
| C2 | C1 | C3 | C5 | 0.5° | 0.0° |
| C1 | C3 | O2 | C5 | 178.5° | 180.0° |
| C1 | C3 | C5 | C6 | 1.0° | 0.3° |
| C3 | C1 | C2 | H2 | 176.2° | 180.0° |
| C1 | C3 | O2 | HA | 103.0° | 95.0° |
| C1 | C3 | C5 | H5 | 179.0° | 180.0° |
| O2 | C3 | C5 | C6 | 177.5° | 179.6° |
| O2 | C3 | C1 | H1 | 2.0° | 0.0° |
| O2 | C3 | C5 | H5 | 2.5° | 0.0° |
| C3 | C5 | C6 | H5 | 180.0° | 179.7° |
| C3 | C5 | C6 | H6 | 175.4° | 179.7° |
| C5 | C3 | C1 | H1 | 179.6° | 180.0° |
| C5 | C3 | O2 | HA | 78.5° | 85.0° |
| H221 | C22 | H222 | H223 | 120.0° | 120.0° |
| H20 | C20 | C18 | H18 | 0.1° | 0.1° |
| H19 | C19 | C17 | H17 | 0.5° | 0.0° |
| H13 | C13 | C14 | H14 | 1.0° | 0.1° |
| H2 | C2 | C1 | H1 | 3.8° | 0.0° |
| H6 | C6 | C5 | H5 | 4.6° | 0.0° |
