Q0D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | S1 | doub | 1.42Å | 1.43Å | |
| C19 | C20 | doub | 1.36Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C18 | C23 | sing | 1.42Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.36Å | 1.36Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.41Å | 1.42Å | Aromatic |
| C23 | C24 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C24 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | S1 | sing | 1.76Å | 1.76Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| S1 | N | sing | 1.66Å | 1.63Å | |
| N | C14 | sing | 1.39Å | 1.42Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C | doub | 1.22Å | 1.30Å | |
| C14 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C | O | sing | 1.35Å | 1.23Å | |
| C | C1 | sing | 1.47Å | 1.50Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.77Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | S | sing | 1.81Å | 1.81Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| O | H14 | sing | 0.97Å | 0.95Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å | |
| C7 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | S1 | C15 | 108.3° | 106.4° |
| O2 | S1 | O3 | 119.6° | 123.2° |
| O2 | S1 | N | 102.6° | 106.4° |
| C20 | C19 | C18 | 120.8° | 119.7° |
| C19 | C20 | C21 | 120.6° | 121.0° |
| C20 | C19 | H6 | 119.6° | 120.2° |
| C19 | C20 | H10 | 119.7° | 119.5° |
| C19 | C18 | C17 | 122.7° | 121.3° |
| C19 | C18 | C23 | 118.6° | 119.3° |
| C18 | C19 | H6 | 119.6° | 120.1° |
| C20 | C21 | C22 | 120.6° | 121.0° |
| C20 | C21 | H9 | 119.7° | 119.5° |
| C21 | C20 | H10 | 119.7° | 119.5° |
| C17 | C18 | C23 | 118.7° | 119.3° |
| C18 | C17 | C16 | 121.1° | 119.7° |
| C18 | C17 | H11 | 119.4° | 120.2° |
| C18 | C23 | C22 | 118.6° | 119.3° |
| C18 | C23 | C24 | 118.9° | 119.4° |
| C17 | C16 | C15 | 119.9° | 120.9° |
| C16 | C17 | H11 | 119.5° | 120.1° |
| C17 | C16 | H12 | 120.0° | 119.5° |
| C21 | C22 | C23 | 120.8° | 119.7° |
| C21 | C22 | H8 | 119.6° | 120.2° |
| C22 | C21 | H9 | 119.7° | 119.5° |
| C22 | C23 | C24 | 122.5° | 121.3° |
| C23 | C22 | H8 | 119.6° | 120.2° |
| C23 | C24 | C15 | 120.0° | 119.7° |
| C23 | C24 | H7 | 120.0° | 120.2° |
| C16 | C15 | C24 | 121.5° | 121.0° |
| C16 | C15 | S1 | 119.6° | 119.5° |
| C15 | C16 | H12 | 120.1° | 119.5° |
| C24 | C15 | S1 | 118.9° | 119.5° |
| C15 | C24 | H7 | 120.0° | 120.1° |
| C15 | S1 | O3 | 108.2° | 106.4° |
| C15 | S1 | N | 107.9° | 107.2° |
| O3 | S1 | N | 109.6° | 106.4° |
| S1 | N | C14 | 140.8° | 120.0° |
| S1 | N | H13 | 101.2° | 120.0° |
| N | C14 | C1 | 121.3° | 120.1° |
| N | C14 | C13 | 117.5° | 120.1° |
| C14 | N | H13 | 101.2° | 120.0° |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C8 | C9 | H19 | 120.2° | 120.0° |
| C9 | C8 | H20 | 119.9° | 120.0° |
| C8 | C7 | C6 | 120.8° | 120.0° |
| C7 | C8 | H20 | 119.9° | 120.0° |
| C8 | C7 | H21 | 119.6° | 120.0° |
| O1 | C | O | 122.9° | 120.0° |
| O1 | C | C1 | 114.9° | 120.0° |
| C1 | C14 | C13 | 119.4° | 119.8° |
| C14 | C1 | C | 122.1° | 120.2° |
| C14 | C1 | C2 | 119.0° | 119.6° |
| C14 | C13 | C12 | 120.6° | 120.1° |
| C14 | C13 | H15 | 119.7° | 119.9° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C9 | C10 | H18 | 119.9° | 120.0° |
| C10 | C9 | H19 | 120.2° | 120.0° |
| O | C | C1 | 122.2° | 120.0° |
| C | O | H14 | 109.5° | 117.0° |
| C | C1 | C2 | 117.7° | 120.2° |
| C7 | C6 | C11 | 118.3° | 120.0° |
| C7 | C6 | C5 | 120.4° | 120.0° |
| C6 | C7 | H21 | 119.6° | 120.0° |
| C1 | C2 | C3 | 120.3° | 119.9° |
| C1 | C2 | H1 | 119.8° | 120.1° |
| C13 | C12 | C3 | 120.2° | 120.4° |
| C12 | C13 | H15 | 119.7° | 119.9° |
| C13 | C12 | H16 | 119.9° | 119.8° |
| C10 | C11 | C6 | 120.9° | 120.0° |
| C10 | C11 | H17 | 119.6° | 120.0° |
| C11 | C10 | H18 | 119.9° | 120.0° |
| C11 | C6 | C5 | 121.2° | 120.0° |
| C6 | C11 | H17 | 119.6° | 120.0° |
| C6 | C5 | C4 | 116.1° | 109.5° |
| C6 | C5 | H4 | 107.8° | 109.4° |
| C6 | C5 | H5 | 107.8° | 109.5° |
| C2 | C3 | C12 | 120.0° | 120.2° |
| C2 | C3 | S | 122.1° | 119.9° |
| C3 | C2 | H1 | 119.8° | 120.1° |
| C12 | C3 | S | 117.9° | 119.9° |
| C3 | C12 | H16 | 119.9° | 119.8° |
| C3 | S | C4 | 103.7° | 103.0° |
| C5 | C4 | S | 106.2° | 109.5° |
| C5 | C4 | H2 | 110.3° | 109.5° |
| C5 | C4 | H3 | 110.3° | 109.4° |
| C4 | C5 | H4 | 107.8° | 109.4° |
| C4 | C5 | H5 | 107.8° | 109.5° |
| S | C4 | H2 | 110.3° | 109.5° |
| S | C4 | H3 | 110.3° | 109.4° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | S1 | C15 | C16 | 128.9° | 156.8° |
| O2 | S1 | C15 | C24 | 48.4° | 23.6° |
| O2 | S1 | C15 | O3 | 131.0° | 132.9° |
| O2 | S1 | C15 | N | 110.4° | 113.5° |
| O2 | S1 | O3 | N | 118.0° | 123.0° |
| O2 | S1 | N | C14 | 142.1° | 174.0° |
| O2 | S1 | N | H13 | 94.3° | 6.1° |
| C20 | C19 | C18 | H6 | 180.0° | 179.9° |
| C19 | C20 | C21 | H10 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 179.0° | 179.4° |
| C20 | C19 | C18 | C23 | 0.3° | 0.1° |
| C19 | C20 | C21 | C22 | 0.1° | 0.0° |
| C19 | C20 | C21 | H9 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.1° |
| C19 | C18 | C17 | C23 | 179.3° | 179.5° |
| C19 | C18 | C17 | C16 | 179.4° | 179.7° |
| C19 | C18 | C23 | C22 | 0.2° | 0.1° |
| C19 | C18 | C23 | C24 | 179.1° | 180.0° |
| C18 | C19 | C20 | H10 | 179.6° | 180.0° |
| C19 | C18 | C17 | H11 | 0.6° | 0.0° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.4° | 0.0° |
| C21 | C20 | C19 | H6 | 179.6° | 180.0° |
| C20 | C21 | C22 | H8 | 179.6° | 180.0° |
| C18 | C17 | C16 | H11 | 180.0° | 179.8° |
| C17 | C18 | C23 | C22 | 179.5° | 179.5° |
| C17 | C18 | C23 | C24 | 0.2° | 0.5° |
| C18 | C17 | C16 | C15 | 0.2° | 0.5° |
| C17 | C18 | C19 | H6 | 1.0° | 0.5° |
| C18 | C17 | C16 | H12 | 179.8° | 179.4° |
| C23 | C18 | C17 | C16 | 0.1° | 0.7° |
| C18 | C23 | C22 | C21 | 0.5° | 0.0° |
| C18 | C23 | C22 | C24 | 179.3° | 179.9° |
| C18 | C23 | C24 | C15 | 0.4° | 0.0° |
| C23 | C18 | C19 | H6 | 179.7° | 180.0° |
| C18 | C23 | C24 | H7 | 179.6° | 180.0° |
| C18 | C23 | C22 | H8 | 179.5° | 180.0° |
| C23 | C18 | C17 | H11 | 179.9° | 179.5° |
| C17 | C16 | C15 | H12 | 180.0° | 179.9° |
| C17 | C16 | C15 | C24 | 0.1° | 0.1° |
| C17 | C16 | C15 | S1 | 177.2° | 179.7° |
| C21 | C22 | C23 | H8 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 178.8° | 180.0° |
| C22 | C21 | C20 | H10 | 179.9° | 180.0° |
| C22 | C23 | C24 | C15 | 179.7° | 180.0° |
| C22 | C23 | C24 | H7 | 0.3° | 0.0° |
| C23 | C22 | C21 | H9 | 179.6° | 180.0° |
| C23 | C24 | C15 | C16 | 0.4° | 0.3° |
| C23 | C24 | C15 | H7 | 180.0° | 180.0° |
| C23 | C24 | C15 | S1 | 176.9° | 180.0° |
| C24 | C23 | C22 | H8 | 1.2° | 0.1° |
| C16 | C15 | C24 | S1 | 177.3° | 179.7° |
| C16 | C15 | S1 | O3 | 2.1° | 23.8° |
| C16 | C15 | S1 | N | 120.7° | 89.7° |
| C16 | C15 | C24 | H7 | 179.7° | 179.7° |
| C15 | C16 | C17 | H11 | 179.8° | 179.8° |
| C24 | C15 | S1 | O3 | 179.4° | 156.5° |
| C24 | C15 | S1 | N | 62.0° | 90.0° |
| C24 | C15 | C16 | H12 | 179.9° | 179.9° |
| C15 | S1 | O3 | N | 117.5° | 114.1° |
| C15 | S1 | N | C14 | 27.8° | 60.4° |
| S1 | C15 | C24 | H7 | 3.0° | 0.0° |
| S1 | C15 | C16 | H12 | 2.8° | 0.4° |
| C15 | S1 | N | H13 | 151.5° | 119.7° |
| O3 | S1 | N | C14 | 89.8° | 53.1° |
| O3 | S1 | N | H13 | 33.8° | 126.8° |
| S1 | N | C14 | H13 | 123.6° | 179.9° |
| S1 | N | C14 | C1 | 17.9° | 144.3° |
| S1 | N | C14 | C13 | 146.6° | 35.7° |
| N | C14 | C1 | C13 | 164.2° | 179.9° |
| N | C14 | C1 | C | 36.4° | 0.3° |
| N | C14 | C1 | C2 | 156.5° | 180.0° |
| N | C14 | C13 | C12 | 159.0° | 180.0° |
| N | C14 | C13 | H15 | 21.0° | 0.0° |
| C9 | C8 | C7 | H20 | 180.0° | 179.7° |
| C8 | C9 | C10 | H19 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.5° | 0.6° |
| C8 | C9 | C10 | C11 | 0.4° | 0.1° |
| C8 | C9 | C10 | H18 | 179.6° | 179.9° |
| C9 | C8 | C7 | H21 | 179.5° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C7 | C6 | H21 | 180.0° | 179.5° |
| C8 | C7 | C6 | C11 | 0.9° | 0.5° |
| C8 | C7 | C6 | C5 | 176.6° | 179.7° |
| C7 | C8 | C9 | H19 | 179.8° | 179.8° |
| O1 | C | C1 | C14 | 17.7° | 0.3° |
| O1 | C | O | C1 | 178.5° | 180.0° |
| O1 | C | C1 | C2 | 149.6° | 180.0° |
| O1 | C | O | H14 | 0.0° | 0.0° |
| C14 | C1 | C | O | 163.6° | 179.7° |
| C14 | C1 | C | C2 | 167.3° | 179.7° |
| C1 | C14 | C13 | C12 | 5.8° | 0.0° |
| C14 | C1 | C2 | C3 | 4.2° | 0.0° |
| C14 | C1 | C2 | H1 | 175.8° | 180.0° |
| C1 | C14 | N | H13 | 105.8° | 35.8° |
| C1 | C14 | C13 | H15 | 174.2° | 180.0° |
| C13 | C14 | C1 | C | 159.4° | 179.7° |
| C13 | C14 | C1 | C2 | 7.8° | 0.1° |
| C14 | C13 | C12 | H15 | 180.0° | 180.0° |
| C14 | C13 | C12 | C3 | 0.1° | 0.0° |
| C13 | C14 | N | H13 | 89.7° | 144.3° |
| C14 | C13 | C12 | H16 | 179.9° | 180.0° |
| C9 | C10 | C11 | H18 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.0° | 0.0° |
| C9 | C10 | C11 | H17 | 180.0° | 180.0° |
| C10 | C9 | C8 | H20 | 179.8° | 180.0° |
| O | C | C1 | C2 | 29.1° | 0.0° |
| C | C1 | C2 | C3 | 163.5° | 179.7° |
| C | C1 | C2 | H1 | 16.5° | 0.3° |
| C1 | C | O | H14 | 178.5° | 180.0° |
| C7 | C6 | C11 | C10 | 0.7° | 0.3° |
| C7 | C6 | C11 | C5 | 177.4° | 179.8° |
| C7 | C6 | C5 | C4 | 146.9° | 90.3° |
| C7 | C6 | C5 | H4 | 92.2° | 149.8° |
| C7 | C6 | C5 | H5 | 25.9° | 29.8° |
| C7 | C6 | C11 | H17 | 179.4° | 179.8° |
| C6 | C7 | C8 | H20 | 179.6° | 179.7° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C12 | 1.5° | 0.0° |
| C1 | C2 | C3 | S | 177.1° | 180.0° |
| C13 | C12 | C3 | C2 | 3.6° | 0.0° |
| C13 | C12 | C3 | H16 | 180.0° | 180.0° |
| C13 | C12 | C3 | S | 175.1° | 180.0° |
| C10 | C11 | C6 | H17 | 180.0° | 180.0° |
| C10 | C11 | C6 | C5 | 176.8° | 180.0° |
| C11 | C10 | C9 | H19 | 179.6° | 180.0° |
| C11 | C6 | C5 | C4 | 35.8° | 90.0° |
| C11 | C6 | C5 | H4 | 85.2° | 30.0° |
| C11 | C6 | C5 | H5 | 156.8° | 150.0° |
| C6 | C11 | C10 | H18 | 180.0° | 180.0° |
| C11 | C6 | C7 | H21 | 179.1° | 179.9° |
| C6 | C5 | C4 | H4 | 121.0° | 119.9° |
| C6 | C5 | C4 | H5 | 121.0° | 120.0° |
| C6 | C5 | C4 | S | 173.4° | 180.0° |
| C6 | C5 | C4 | H2 | 53.9° | 60.0° |
| C6 | C5 | C4 | H3 | 67.1° | 60.1° |
| C6 | C5 | H4 | H5 | 117.0° | 120.0° |
| C5 | C6 | C11 | H17 | 3.2° | 0.0° |
| C5 | C6 | C7 | H21 | 3.4° | 0.2° |
| C2 | C3 | C12 | S | 178.7° | 180.0° |
| C2 | C3 | S | C4 | 119.3° | 180.0° |
| C2 | C3 | C12 | H16 | 176.5° | 180.0° |
| C12 | C3 | S | C4 | 59.4° | 0.1° |
| C12 | C3 | C2 | H1 | 178.5° | 180.0° |
| C3 | C12 | C13 | H15 | 179.9° | 180.0° |
| C3 | S | C4 | C5 | 96.6° | 180.0° |
| S | C3 | C2 | H1 | 2.9° | 0.0° |
| C3 | S | C4 | H2 | 22.9° | 59.9° |
| C3 | S | C4 | H3 | 143.9° | 60.1° |
| S | C3 | C12 | H16 | 4.9° | 0.0° |
| C5 | C4 | S | H2 | 119.5° | 120.1° |
| C5 | C4 | S | H3 | 119.5° | 119.9° |
| C5 | C4 | H2 | H3 | 121.5° | 120.0° |
| C4 | C5 | H4 | H5 | 117.0° | 120.1° |
| S | C4 | H2 | H3 | 121.5° | 119.9° |
| S | C4 | C5 | H4 | 65.6° | 60.1° |
| S | C4 | C5 | H5 | 52.4° | 59.9° |
| H2 | C4 | C5 | H4 | 174.9° | 60.0° |
| H2 | C4 | C5 | H5 | 67.1° | 180.0° |
| H3 | C4 | C5 | H4 | 53.8° | NaN° |
| H3 | C4 | C5 | H5 | 171.9° | 60.0° |
| H6 | C19 | C20 | H10 | 0.4° | 0.1° |
| H8 | C22 | C21 | H9 | 0.4° | 0.0° |
| H9 | C21 | C20 | H10 | 0.1° | 0.1° |
| H11 | C17 | C16 | H12 | 0.1° | 0.3° |
| H15 | C13 | C12 | H16 | 0.1° | 0.0° |
| H17 | C11 | C10 | H18 | 0.0° | 0.0° |
| H18 | C10 | C9 | H19 | 0.4° | 0.0° |
| H19 | C9 | C8 | H20 | 0.2° | 0.1° |
| H20 | C8 | C7 | H21 | 0.4° | 0.2° |
