24E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | C22 | sing | 1.36Å | 1.36Å | |
| C22 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.54Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C10 | sing | 1.51Å | 1.54Å | |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.39Å | Aromatic |
| C10 | N1 | sing | 1.38Å | 1.44Å | Aromatic |
| O1 | C9 | sing | 1.35Å | 1.42Å | |
| O1 | C4 | sing | 1.36Å | 1.42Å | |
| C6 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.38Å | Aromatic |
| N1 | C11 | sing | 1.37Å | 1.44Å | Aromatic |
| C4 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C11 | doub | 1.38Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.47Å | 1.54Å | |
| C11 | C12 | sing | 1.47Å | 1.38Å | |
| C2 | C7 | sing | 1.49Å | 1.54Å | |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| C12 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.33Å | Aromatic |
| S1 | C15 | sing | 1.76Å | 1.70Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.54Å | Aromatic |
| C15 | C14 | doub | 1.34Å | 1.33Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C21 | C20 | C17 | 120.1° | 120.0° |
| C20 | C21 | H4 | 120.0° | 120.0° |
| C21 | C20 | H5 | 119.9° | 120.0° |
| C21 | C22 | O3 | 119.9° | 120.0° |
| C21 | C22 | C19 | 120.0° | 119.9° |
| C22 | C21 | H4 | 120.0° | 120.0° |
| C20 | C17 | C16 | 119.8° | 119.9° |
| C20 | C17 | C18 | 119.9° | 120.1° |
| C17 | C20 | H5 | 120.0° | 120.0° |
| O3 | C22 | C19 | 120.0° | 120.1° |
| C22 | O3 | H3 | 109.5° | 114.0° |
| C22 | C19 | C18 | 120.0° | 119.9° |
| C22 | C19 | H2 | 120.0° | 120.1° |
| C16 | C17 | C18 | 120.3° | 120.0° |
| C17 | C16 | C10 | 110.3° | 109.5° |
| C17 | C16 | H6 | 109.2° | 109.5° |
| C17 | C16 | H7 | 109.3° | 109.5° |
| C17 | C18 | C19 | 120.1° | 120.1° |
| C17 | C18 | H1 | 119.9° | 119.9° |
| C16 | C10 | C9 | 126.4° | 125.3° |
| C16 | C10 | N1 | 126.6° | 125.3° |
| C10 | C16 | H6 | 109.3° | 109.5° |
| C10 | C16 | H7 | 109.3° | 109.5° |
| C19 | C18 | H1 | 120.0° | 120.0° |
| C18 | C19 | H2 | 120.0° | 120.0° |
| C9 | C10 | N1 | 106.9° | 109.5° |
| C10 | C9 | O1 | 129.7° | 132.3° |
| C10 | C9 | C8 | 108.7° | 106.2° |
| C10 | N1 | C11 | 105.6° | 110.2° |
| C10 | N1 | H8 | 127.2° | 124.9° |
| C9 | O1 | C4 | 123.3° | 119.4° |
| O1 | C9 | C8 | 121.5° | 121.4° |
| O1 | C4 | C6 | 119.8° | 117.7° |
| O1 | C4 | C2 | 120.6° | 123.6° |
| C4 | C6 | C5 | 120.0° | 120.5° |
| C6 | C4 | C2 | 119.6° | 118.7° |
| C4 | C6 | H9 | 120.0° | 119.8° |
| C6 | C5 | C3 | 120.2° | 120.6° |
| C5 | C6 | H9 | 120.0° | 119.8° |
| C6 | C5 | H10 | 119.9° | 119.7° |
| C9 | C8 | C11 | 110.3° | 106.8° |
| C9 | C8 | C7 | 118.2° | 119.5° |
| N1 | C11 | C8 | 108.5° | 107.3° |
| N1 | C11 | C12 | 124.4° | 126.3° |
| C11 | N1 | H8 | 127.2° | 124.9° |
| C4 | C2 | C7 | 118.8° | 120.5° |
| C4 | C2 | C1 | 120.5° | 120.4° |
| C5 | C3 | C1 | 119.9° | 120.0° |
| C3 | C5 | H10 | 119.9° | 119.7° |
| C5 | C3 | H11 | 120.0° | 120.0° |
| C11 | C8 | C7 | 131.5° | 133.7° |
| C8 | C11 | C12 | 127.1° | 126.3° |
| C8 | C7 | C2 | 117.7° | 113.8° |
| C8 | C7 | O2 | 121.6° | 123.1° |
| C11 | C12 | S1 | 125.2° | 125.3° |
| C11 | C12 | C13 | 126.8° | 125.4° |
| C7 | C2 | C1 | 120.7° | 119.1° |
| C2 | C7 | O2 | 120.7° | 123.2° |
| C2 | C1 | C3 | 119.7° | 119.9° |
| C2 | C1 | H12 | 120.2° | 120.1° |
| C1 | C3 | H11 | 120.0° | 120.0° |
| C3 | C1 | H12 | 120.2° | 120.1° |
| S1 | C12 | C13 | 106.5° | 109.3° |
| C12 | S1 | C15 | 99.6° | 91.0° |
| C12 | C13 | C14 | 113.5° | 114.4° |
| C12 | C13 | H15 | 123.2° | 122.7° |
| S1 | C15 | C14 | 106.8° | 110.0° |
| S1 | C15 | H13 | 126.6° | 125.0° |
| C13 | C14 | C15 | 113.6° | 115.2° |
| C13 | C14 | H14 | 123.2° | 122.4° |
| C14 | C13 | H15 | 123.3° | 122.9° |
| C14 | C15 | H13 | 126.6° | 125.0° |
| C15 | C14 | H14 | 123.2° | 122.4° |
| H6 | C16 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H4 | 180.0° | 179.8° |
| C21 | C20 | C17 | H5 | 180.0° | 179.7° |
| C20 | C21 | C22 | O3 | 176.5° | 180.0° |
| C20 | C21 | C22 | C19 | 0.4° | 0.0° |
| C21 | C20 | C17 | C16 | 178.5° | 180.0° |
| C21 | C20 | C17 | C18 | 0.0° | 0.6° |
| C22 | C21 | C20 | C17 | 0.3° | 0.3° |
| C21 | C22 | O3 | C19 | 176.9° | 180.0° |
| C21 | C22 | C19 | C18 | 0.2° | 0.0° |
| C21 | C22 | C19 | H2 | 179.8° | 179.9° |
| C21 | C22 | O3 | H3 | 180.0° | 90.0° |
| C22 | C21 | C20 | H5 | 179.7° | 180.0° |
| C20 | C17 | C16 | C18 | 178.5° | 179.4° |
| C20 | C17 | C16 | C10 | 145.3° | 90.0° |
| C20 | C17 | C18 | C19 | 0.2° | 0.6° |
| C20 | C17 | C18 | H1 | 179.8° | 179.7° |
| C17 | C20 | C21 | H4 | 179.7° | 179.9° |
| C20 | C17 | C16 | H6 | 25.2° | 150.0° |
| C20 | C17 | C16 | H7 | 94.6° | 29.9° |
| O3 | C22 | C19 | C18 | 176.7° | 180.0° |
| O3 | C22 | C19 | H2 | 3.3° | 0.1° |
| O3 | C22 | C21 | H4 | 3.6° | 0.3° |
| C22 | C19 | C18 | C17 | 0.1° | 0.3° |
| C22 | C19 | C18 | H2 | 180.0° | 179.9° |
| C22 | C19 | C18 | H1 | 179.9° | 180.0° |
| C19 | C22 | O3 | H3 | 3.1° | 89.9° |
| C19 | C22 | C21 | H4 | 179.6° | 179.8° |
| C17 | C16 | C10 | H6 | 120.1° | 120.0° |
| C17 | C16 | C10 | H7 | 120.1° | 120.0° |
| C16 | C17 | C18 | C19 | 178.7° | 180.0° |
| C17 | C16 | C10 | C9 | 114.6° | 85.0° |
| C17 | C16 | C10 | N1 | 63.1° | 94.7° |
| C16 | C17 | C18 | H1 | 1.3° | 0.3° |
| C16 | C17 | C20 | H5 | 1.5° | 0.3° |
| C17 | C16 | H6 | H7 | 119.6° | 120.0° |
| C18 | C17 | C16 | C10 | 36.2° | 90.6° |
| C17 | C18 | C19 | H1 | 180.0° | 179.7° |
| C17 | C18 | C19 | H2 | 179.9° | 179.8° |
| C18 | C17 | C20 | H5 | 180.0° | 179.7° |
| C18 | C17 | C16 | H6 | 156.3° | 29.5° |
| C18 | C17 | C16 | H7 | 83.9° | 149.5° |
| C16 | C10 | C9 | N1 | 178.0° | 179.7° |
| C16 | C10 | C9 | O1 | 0.3° | 0.4° |
| C16 | C10 | C9 | C8 | 177.5° | 179.8° |
| C16 | C10 | N1 | C11 | 178.6° | 180.0° |
| C10 | C16 | H6 | H7 | 119.6° | 120.0° |
| C16 | C10 | N1 | H8 | 1.4° | 0.1° |
| C10 | C9 | O1 | C8 | 176.8° | 179.8° |
| C10 | C9 | O1 | C4 | 176.2° | 168.7° |
| C9 | C10 | N1 | C11 | 0.6° | 0.2° |
| C10 | C9 | C8 | C11 | 1.6° | 0.0° |
| C10 | C9 | C8 | C7 | 176.4° | 179.7° |
| C9 | C10 | C16 | H6 | 125.3° | 35.0° |
| C9 | C10 | C16 | H7 | 5.6° | 155.0° |
| C9 | C10 | N1 | H8 | 179.4° | 179.8° |
| N1 | C10 | C9 | O1 | 177.7° | 179.9° |
| N1 | C10 | C9 | C8 | 0.5° | 0.1° |
| C10 | N1 | C11 | H8 | 180.0° | 179.9° |
| C10 | N1 | C11 | C8 | 1.6° | 0.2° |
| C10 | N1 | C11 | C12 | 178.9° | 179.9° |
| N1 | C10 | C16 | H6 | 57.0° | 145.3° |
| N1 | C10 | C16 | H7 | 176.8° | 25.3° |
| C9 | O1 | C4 | C6 | 178.6° | 168.4° |
| C9 | O1 | C4 | C2 | 0.0° | 11.7° |
| O1 | C9 | C8 | C11 | 179.1° | 179.8° |
| O1 | C9 | C8 | C7 | 1.0° | 0.5° |
| O1 | C4 | C6 | C2 | 178.6° | 180.0° |
| O1 | C4 | C6 | C5 | 178.5° | 179.9° |
| C4 | O1 | C9 | C8 | 0.7° | 11.5° |
| O1 | C4 | C2 | C7 | 0.2° | 0.4° |
| O1 | C4 | C2 | C1 | 178.7° | 179.7° |
| O1 | C4 | C6 | H9 | 1.5° | 0.1° |
| C4 | C6 | C5 | H9 | 180.0° | 180.0° |
| C4 | C6 | C5 | C3 | 0.1° | 0.1° |
| C6 | C4 | C2 | C7 | 178.8° | 179.6° |
| C6 | C4 | C2 | C1 | 0.2° | 0.2° |
| C4 | C6 | C5 | H10 | 179.9° | 180.0° |
| C5 | C6 | C4 | C2 | 0.1° | 0.1° |
| C6 | C5 | C3 | H10 | 180.0° | 180.0° |
| C6 | C5 | C3 | C1 | 0.0° | 0.1° |
| C6 | C5 | C3 | H11 | 180.0° | 179.9° |
| C9 | C8 | C11 | N1 | 2.0° | 0.2° |
| C9 | C8 | C11 | C7 | 177.7° | 179.6° |
| C9 | C8 | C11 | C12 | 178.5° | 180.0° |
| C9 | C8 | C7 | C2 | 0.8° | 9.7° |
| C9 | C8 | C7 | O2 | 179.2° | 170.3° |
| N1 | C11 | C8 | C12 | 179.4° | 179.8° |
| N1 | C11 | C8 | C7 | 175.6° | 179.4° |
| N1 | C11 | C12 | S1 | 2.5° | 135.0° |
| N1 | C11 | C12 | C13 | 161.6° | 44.7° |
| C4 | C2 | C7 | C8 | 0.2° | 9.9° |
| C4 | C2 | C7 | C1 | 179.0° | 179.8° |
| C4 | C2 | C1 | C3 | 0.3° | 0.2° |
| C4 | C2 | C7 | O2 | 179.9° | 170.0° |
| C2 | C4 | C6 | H9 | 179.9° | 179.9° |
| C4 | C2 | C1 | H12 | 179.7° | 179.9° |
| C5 | C3 | C1 | C2 | 0.3° | 0.0° |
| C5 | C3 | C1 | H11 | 180.0° | 180.0° |
| C3 | C5 | C6 | H9 | 179.9° | 180.0° |
| C5 | C3 | C1 | H12 | 179.8° | 180.0° |
| C11 | C8 | C7 | C2 | 178.3° | 169.8° |
| C11 | C8 | C7 | O2 | 1.7° | 10.2° |
| C8 | C11 | C12 | S1 | 176.8° | 45.2° |
| C8 | C11 | C12 | C13 | 19.1° | 135.1° |
| C8 | C11 | N1 | H8 | 178.4° | 179.8° |
| C7 | C8 | C11 | C12 | 3.8° | 0.4° |
| C8 | C7 | C2 | O2 | 180.0° | 180.0° |
| C8 | C7 | C2 | C1 | 179.1° | 169.9° |
| C11 | C12 | S1 | C13 | 166.8° | 179.8° |
| C11 | C12 | S1 | C15 | 166.8° | 180.0° |
| C11 | C12 | C13 | C14 | 166.5° | 179.9° |
| C12 | C11 | N1 | H8 | 1.1° | 0.0° |
| C11 | C12 | C13 | H15 | 13.5° | 0.1° |
| C7 | C2 | C1 | C3 | 178.6° | 179.6° |
| C7 | C2 | C1 | H12 | 1.4° | 0.3° |
| C2 | C1 | C3 | H12 | 180.0° | 179.9° |
| C1 | C2 | C7 | O2 | 0.9° | 10.1° |
| C2 | C1 | C3 | H11 | 179.8° | 179.9° |
| C1 | C3 | C5 | H10 | 180.0° | 179.9° |
| S1 | C12 | C13 | C14 | 0.0° | 0.4° |
| C12 | S1 | C15 | C14 | 0.1° | 0.0° |
| C12 | S1 | C15 | H13 | 179.9° | 180.0° |
| S1 | C12 | C13 | H15 | 180.0° | 179.7° |
| C13 | C12 | S1 | C15 | 0.0° | 0.2° |
| C12 | C13 | C14 | H15 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.4° |
| C12 | C13 | C14 | H14 | 179.9° | 179.8° |
| S1 | C15 | C14 | C13 | 0.1° | 0.2° |
| S1 | C15 | C14 | H13 | 180.0° | 180.0° |
| S1 | C15 | C14 | H14 | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | H13 | 179.9° | 179.8° |
| C15 | C14 | C13 | H15 | 179.9° | 179.7° |
| H1 | C18 | C19 | H2 | 0.1° | 0.1° |
| H4 | C21 | C20 | H5 | 0.3° | 0.2° |
| H9 | C6 | C5 | H10 | 0.2° | 0.0° |
| H10 | C5 | C3 | H11 | 0.0° | 0.0° |
| H11 | C3 | C1 | H12 | 0.2° | 0.0° |
| H13 | C15 | C14 | H14 | 0.1° | 0.0° |
| H14 | C14 | C13 | H15 | 0.1° | 0.1° |
