68E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C14 | sing | 1.43Å | 1.40Å | |
| C14 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | trip | 1.17Å | 1.19Å | |
| C12 | C11 | sing | 1.43Å | 1.42Å | |
| C11 | C10 | doub | 1.36Å | 1.36Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.72Å | Aromatic |
| C10 | C9 | sing | 1.37Å | 1.41Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| S | C8 | sing | 1.76Å | 1.73Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.37Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C15 | sing | 1.48Å | 1.49Å | |
| C5 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C15 | doub | 1.22Å | 1.23Å | |
| C15 | N | sing | 1.35Å | 1.38Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| N | S1 | sing | 1.66Å | 1.63Å | |
| S1 | O4 | doub | 1.42Å | 1.43Å | |
| S1 | C16 | sing | 1.76Å | 1.77Å | |
| C16 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C24 | sing | 1.41Å | 1.43Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C24 | doub | 1.34Å | 1.37Å | Aromatic |
| N1 | C23 | sing | 1.31Å | 1.33Å | Aromatic |
| C24 | C20 | sing | 1.42Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.36Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | C21 | doub | 1.41Å | 1.42Å | Aromatic |
| C22 | C21 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C14 | C13 | 112.1° | 109.5° |
| C14 | O1 | H2 | 109.5° | 114.0° |
| O1 | C14 | H3 | 108.8° | 109.5° |
| O1 | C14 | H4 | 108.8° | 109.4° |
| C14 | C13 | C12 | 175.6° | 179.9° |
| C13 | C14 | H3 | 108.8° | 109.5° |
| C13 | C14 | H4 | 108.8° | 109.5° |
| C13 | C12 | C11 | 172.8° | 179.9° |
| C12 | C11 | C10 | 129.5° | 125.2° |
| C12 | C11 | S | 119.2° | 125.1° |
| C10 | C11 | S | 111.3° | 109.7° |
| C11 | C10 | C9 | 113.1° | 114.7° |
| C11 | C10 | H19 | 123.4° | 122.6° |
| C11 | S | C8 | 91.9° | 91.2° |
| C10 | C9 | C8 | 113.3° | 114.7° |
| C9 | C10 | H19 | 123.5° | 122.6° |
| C10 | C9 | H20 | 123.3° | 122.7° |
| C9 | C8 | S | 110.5° | 109.7° |
| C9 | C8 | C7 | 128.0° | 125.1° |
| C8 | C9 | H20 | 123.4° | 122.6° |
| S | C8 | C7 | 121.5° | 125.1° |
| C8 | C7 | C6 | 118.8° | 120.1° |
| C8 | C7 | C1 | 123.3° | 120.1° |
| C6 | C7 | C1 | 117.8° | 119.8° |
| C7 | C6 | C5 | 121.9° | 119.8° |
| C7 | C6 | H15 | 119.0° | 120.1° |
| C7 | C1 | O | 115.7° | 120.0° |
| C7 | C1 | C2 | 120.6° | 120.0° |
| C1 | O | C | 118.3° | 117.0° |
| O | C1 | C2 | 123.5° | 120.0° |
| O | C | H16 | 109.5° | 109.4° |
| O | C | H17 | 109.4° | 109.4° |
| O | C | H18 | 109.4° | 109.5° |
| C6 | C5 | C15 | 118.5° | 120.0° |
| C6 | C5 | C3 | 120.1° | 120.0° |
| C5 | C6 | H15 | 119.0° | 120.1° |
| C1 | C2 | C3 | 121.5° | 120.3° |
| C1 | C2 | H1 | 119.3° | 119.9° |
| C15 | C5 | C3 | 121.4° | 120.0° |
| C5 | C15 | O2 | 122.0° | 120.0° |
| C5 | C15 | N | 116.2° | 120.0° |
| C5 | C3 | C2 | 118.0° | 120.2° |
| C5 | C3 | C4 | 123.1° | 120.0° |
| C2 | C3 | C4 | 118.9° | 119.9° |
| C3 | C2 | H1 | 119.2° | 119.9° |
| O2 | C15 | N | 121.7° | 120.0° |
| C15 | N | S1 | 123.5° | 120.0° |
| C15 | N | H11 | 118.3° | 120.0° |
| C3 | C4 | H12 | 109.5° | 109.4° |
| C3 | C4 | H13 | 109.4° | 109.5° |
| C3 | C4 | H14 | 109.5° | 109.5° |
| O3 | S1 | N | 109.1° | 106.4° |
| O3 | S1 | O4 | 119.9° | 123.2° |
| O3 | S1 | C16 | 108.6° | 106.4° |
| N | S1 | O4 | 106.6° | 106.4° |
| N | S1 | C16 | 101.9° | 107.2° |
| S1 | N | H11 | 118.2° | 120.0° |
| O4 | S1 | C16 | 109.3° | 106.4° |
| S1 | C16 | C17 | 117.5° | 120.1° |
| S1 | C16 | C24 | 120.9° | 120.1° |
| C17 | C16 | C24 | 121.3° | 119.7° |
| C16 | C17 | C18 | 120.3° | 121.1° |
| C16 | C17 | H5 | 119.9° | 119.5° |
| C16 | C24 | N1 | 119.6° | 121.0° |
| C16 | C24 | C20 | 117.8° | 119.1° |
| C17 | C18 | C19 | 120.6° | 120.9° |
| C18 | C17 | H5 | 119.8° | 119.4° |
| C17 | C18 | H6 | 119.7° | 119.6° |
| C24 | N1 | C23 | 117.5° | 121.3° |
| N1 | C24 | C20 | 122.5° | 119.9° |
| N1 | C23 | C22 | 124.2° | 121.8° |
| N1 | C23 | H10 | 117.9° | 119.1° |
| C24 | C20 | C19 | 119.0° | 119.6° |
| C24 | C20 | C21 | 116.8° | 119.0° |
| C18 | C19 | C20 | 120.8° | 119.6° |
| C19 | C18 | H6 | 119.7° | 119.6° |
| C18 | C19 | H7 | 119.6° | 120.2° |
| C23 | C22 | C21 | 118.7° | 119.9° |
| C23 | C22 | H9 | 120.7° | 120.0° |
| C22 | C23 | H10 | 117.9° | 119.1° |
| C19 | C20 | C21 | 124.2° | 121.4° |
| C20 | C19 | H7 | 119.6° | 120.2° |
| C20 | C21 | C22 | 120.1° | 118.2° |
| C20 | C21 | H8 | 120.0° | 120.9° |
| C22 | C21 | H8 | 119.9° | 120.9° |
| C21 | C22 | H9 | 120.6° | 120.1° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H12 | C4 | H13 | 109.5° | 109.5° |
| H12 | C4 | H14 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C14 | C13 | H3 | 120.4° | 120.1° |
| O1 | C14 | C13 | H4 | 120.4° | 119.9° |
| O1 | C14 | C13 | C12 | 149.6° | 13.8° |
| O1 | C14 | H3 | H4 | 118.8° | 119.9° |
| C14 | C13 | C12 | C11 | 123.6° | 167.1° |
| C13 | C14 | O1 | H2 | 180.0° | 180.0° |
| C13 | C14 | H3 | H4 | 118.8° | 120.0° |
| C13 | C12 | C11 | C10 | 174.2° | 0.8° |
| C13 | C12 | C11 | S | 3.1° | 179.4° |
| C12 | C13 | C14 | H3 | 29.2° | 106.3° |
| C12 | C13 | C14 | H4 | 90.0° | 133.7° |
| C12 | C11 | C10 | S | 177.5° | 179.8° |
| C12 | C11 | C10 | C9 | 179.1° | 179.7° |
| C12 | C11 | S | C8 | 178.5° | 179.7° |
| C12 | C11 | C10 | H19 | 0.9° | 0.2° |
| C11 | C10 | C9 | H19 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 2.0° | 0.1° |
| C10 | C11 | S | C8 | 0.7° | 0.0° |
| C11 | C10 | C9 | H20 | 178.0° | 180.0° |
| S | C11 | C10 | C9 | 1.6° | 0.1° |
| C11 | S | C8 | C9 | 0.4° | 0.0° |
| C11 | S | C8 | C7 | 178.7° | 180.0° |
| S | C11 | C10 | H19 | 178.4° | 179.9° |
| C10 | C9 | C8 | H20 | 180.0° | 179.9° |
| C10 | C9 | C8 | S | 1.4° | 0.0° |
| C10 | C9 | C8 | C7 | 177.6° | 180.0° |
| C9 | C8 | S | C7 | 179.1° | 180.0° |
| C9 | C8 | C7 | C6 | 33.4° | 49.9° |
| C9 | C8 | C7 | C1 | 144.6° | 130.0° |
| C8 | C9 | C10 | H19 | 178.0° | 179.9° |
| S | C8 | C7 | C6 | 147.7° | 130.0° |
| S | C8 | C7 | C1 | 34.3° | 50.0° |
| S | C8 | C9 | H20 | 178.6° | 180.0° |
| C8 | C7 | C6 | C1 | 178.1° | 180.0° |
| C8 | C7 | C1 | O | 0.5° | 0.3° |
| C8 | C7 | C6 | C5 | 177.9° | 180.0° |
| C8 | C7 | C1 | C2 | 176.2° | 180.0° |
| C8 | C7 | C6 | H15 | 2.1° | 0.0° |
| C7 | C8 | C9 | H20 | 2.4° | 0.0° |
| C6 | C7 | C1 | O | 178.6° | 179.7° |
| C7 | C6 | C5 | H15 | 180.0° | 180.0° |
| C6 | C7 | C1 | C2 | 1.8° | 0.0° |
| C7 | C6 | C5 | C15 | 176.6° | 180.0° |
| C7 | C6 | C5 | C3 | 1.2° | 0.0° |
| C7 | C1 | O | C2 | 176.6° | 179.7° |
| C7 | C1 | O | C | 175.6° | 179.7° |
| C1 | C7 | C6 | C5 | 0.2° | 0.0° |
| C7 | C1 | C2 | C3 | 2.0° | 0.0° |
| C7 | C1 | C2 | H1 | 178.0° | 180.0° |
| C1 | C7 | C6 | H15 | 179.8° | 180.0° |
| O | C1 | C2 | C3 | 178.5° | 179.7° |
| O | C1 | C2 | H1 | 1.5° | 0.3° |
| C1 | O | C | H16 | 180.0° | 60.0° |
| C1 | O | C | H17 | 60.0° | 60.0° |
| C1 | O | C | H18 | 60.0° | 180.0° |
| C | O | C1 | C2 | 7.8° | 0.0° |
| O | C | H16 | H17 | 120.0° | 120.0° |
| O | C | H16 | H18 | 120.0° | 120.0° |
| O | C | H17 | H18 | 120.0° | 120.0° |
| C6 | C5 | C15 | C3 | 177.8° | 179.9° |
| C6 | C5 | C3 | C2 | 1.1° | 0.1° |
| C6 | C5 | C15 | O2 | 62.2° | 174.8° |
| C6 | C5 | C15 | N | 114.8° | 5.3° |
| C6 | C5 | C3 | C4 | 179.4° | 180.0° |
| C1 | C2 | C3 | C5 | 0.5° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 179.0° | 180.0° |
| C15 | C5 | C3 | C2 | 176.7° | 180.0° |
| C5 | C15 | O2 | N | 176.9° | 179.9° |
| C15 | C5 | C3 | C4 | 2.9° | 0.1° |
| C5 | C15 | N | S1 | 175.2° | 174.9° |
| C5 | C15 | N | H11 | 4.8° | 5.0° |
| C15 | C5 | C6 | H15 | 3.4° | 0.1° |
| C5 | C3 | C2 | C4 | 179.5° | 179.9° |
| C3 | C5 | C15 | O2 | 115.5° | 5.2° |
| C3 | C5 | C15 | N | 67.4° | 174.8° |
| C5 | C3 | C2 | H1 | 179.5° | 180.0° |
| C5 | C3 | C4 | H12 | 90.3° | 83.0° |
| C5 | C3 | C4 | H13 | 149.7° | 37.0° |
| C5 | C3 | C4 | H14 | 29.8° | 157.0° |
| C3 | C5 | C6 | H15 | 178.8° | 180.0° |
| C2 | C3 | C4 | H12 | 90.2° | 97.1° |
| C2 | C3 | C4 | H13 | 29.8° | 143.0° |
| C2 | C3 | C4 | H14 | 149.8° | 23.0° |
| O2 | C15 | N | S1 | 1.9° | 5.1° |
| O2 | C15 | N | H11 | 178.2° | 174.9° |
| C15 | N | S1 | O3 | 32.3° | 47.9° |
| C15 | N | S1 | H11 | 180.0° | 179.9° |
| C15 | N | S1 | O4 | 163.1° | 179.2° |
| C15 | N | S1 | C16 | 82.4° | 65.6° |
| C4 | C3 | C2 | H1 | 0.9° | 0.1° |
| C3 | C4 | H12 | H13 | 120.0° | 120.0° |
| C3 | C4 | H12 | H14 | 120.0° | 120.0° |
| C3 | C4 | H13 | H14 | 120.0° | 120.0° |
| O3 | S1 | N | O4 | 130.8° | 132.9° |
| O3 | S1 | N | C16 | 114.7° | 113.5° |
| O3 | S1 | O4 | C16 | 126.2° | 123.0° |
| O3 | S1 | C16 | C17 | 1.3° | 3.2° |
| O3 | S1 | C16 | C24 | 172.0° | 177.2° |
| O3 | S1 | N | H11 | 147.7° | 132.0° |
| N | S1 | O4 | C16 | 109.4° | 114.1° |
| N | S1 | C16 | C17 | 116.3° | 116.7° |
| N | S1 | C16 | C24 | 57.0° | 63.7° |
| O4 | S1 | C16 | C17 | 131.1° | 129.8° |
| O4 | S1 | C16 | C24 | 55.5° | 49.9° |
| O4 | S1 | N | H11 | 16.9° | 0.9° |
| S1 | C16 | C17 | C24 | 173.3° | 179.7° |
| S1 | C16 | C17 | C18 | 177.9° | 179.7° |
| S1 | C16 | C24 | N1 | 5.3° | 0.3° |
| S1 | C16 | C24 | C20 | 176.7° | 179.7° |
| S1 | C16 | C17 | H5 | 2.1° | 0.3° |
| C16 | S1 | N | H11 | 97.6° | 114.5° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C17 | C16 | C24 | N1 | 178.4° | 180.0° |
| C17 | C16 | C24 | C20 | 3.6° | 0.0° |
| C16 | C17 | C18 | C19 | 4.9° | 0.0° |
| C16 | C17 | C18 | H6 | 175.1° | 180.0° |
| C24 | C16 | C17 | C18 | 4.6° | 0.0° |
| C16 | C24 | N1 | C20 | 177.9° | 180.0° |
| C16 | C24 | N1 | C23 | 179.6° | 180.0° |
| C16 | C24 | C20 | C19 | 2.9° | 0.0° |
| C16 | C24 | C20 | C21 | 179.9° | 180.0° |
| C24 | C16 | C17 | H5 | 175.4° | 180.0° |
| C17 | C18 | C19 | H6 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 4.3° | 0.0° |
| C17 | C18 | C19 | H7 | 175.7° | 179.9° |
| C24 | N1 | C23 | C22 | 3.1° | 0.1° |
| N1 | C24 | C20 | C19 | 179.1° | 180.0° |
| N1 | C24 | C20 | C21 | 2.2° | 0.0° |
| C24 | N1 | C23 | H10 | 176.9° | 180.0° |
| C23 | N1 | C24 | C20 | 2.4° | 0.0° |
| N1 | C23 | C22 | H10 | 180.0° | 179.9° |
| N1 | C23 | C22 | C21 | 3.5° | 0.0° |
| N1 | C23 | C22 | H9 | 176.5° | 180.0° |
| C24 | C20 | C19 | C18 | 3.3° | 0.0° |
| C24 | C20 | C19 | C21 | 176.7° | 180.0° |
| C24 | C20 | C21 | C22 | 2.5° | 0.0° |
| C24 | C20 | C19 | H7 | 176.7° | 180.0° |
| C24 | C20 | C21 | H8 | 177.5° | 180.0° |
| C18 | C19 | C20 | H7 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C19 | C18 | C17 | H5 | 175.1° | 180.0° |
| C23 | C22 | C21 | C20 | 3.1° | 0.0° |
| C23 | C22 | C21 | H9 | 180.0° | 180.0° |
| C23 | C22 | C21 | H8 | 176.9° | 179.9° |
| C19 | C20 | C21 | C22 | 179.3° | 180.0° |
| C20 | C19 | C18 | H6 | 175.7° | 180.0° |
| C19 | C20 | C21 | H8 | 0.7° | 0.1° |
| C20 | C21 | C22 | H8 | 180.0° | 179.9° |
| C21 | C20 | C19 | H7 | 0.1° | 0.1° |
| C20 | C21 | C22 | H9 | 176.9° | 179.9° |
| C21 | C22 | C23 | H10 | 176.5° | 180.0° |
| H2 | O1 | C14 | H3 | 59.6° | 59.9° |
| H2 | O1 | C14 | H4 | 59.6° | 60.0° |
| H5 | C17 | C18 | H6 | 4.9° | 0.0° |
| H6 | C18 | C19 | H7 | 4.3° | 0.0° |
| H8 | C21 | C22 | H9 | 3.1° | 0.0° |
| H9 | C22 | C23 | H10 | 3.5° | 0.1° |
| H12 | C4 | H13 | H14 | 120.0° | 120.0° |
| H16 | C | H17 | H18 | 120.0° | 120.1° |
| H19 | C10 | C9 | H20 | 2.0° | 0.1° |
