5DU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O27 | C26 | sing | 1.43Å | 1.40Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C23 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.46Å | |
| C17 | C16 | sing | 1.54Å | 1.52Å | |
| C18 | C19 | sing | 1.38Å | 1.35Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.44Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.35Å | Aromatic |
| C19 | C15 | sing | 1.51Å | 1.47Å | |
| F13 | C9 | sing | 1.35Å | 1.42Å | |
| C15 | C16 | sing | 1.54Å | 1.55Å | |
| C15 | N14 | sing | 1.47Å | 1.45Å | |
| C25 | S24 | sing | 1.81Å | 1.80Å | |
| S24 | C8 | sing | 1.76Å | 1.76Å | |
| N14 | C10 | sing | 1.40Å | 1.45Å | |
| C9 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C5 | doub | 1.39Å | 1.46Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.33Å | Aromatic |
| C7 | F12 | sing | 1.35Å | 1.51Å | |
| C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.68Å | |
| C6 | F11 | sing | 1.35Å | 1.36Å | |
| N4 | S1 | sing | 1.66Å | 1.55Å | |
| S1 | O2 | doub | 1.42Å | 1.59Å | |
| S1 | O3 | doub | 1.42Å | 1.41Å | |
| C25 | H1 | sing | 1.09Å | 1.10Å | |
| C25 | H2 | sing | 1.09Å | 1.10Å | |
| C26 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| O27 | H5 | sing | 0.97Å | 0.95Å | |
| N4 | H6 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å | |
| N14 | H8 | sing | 1.01Å | 1.00Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C26 | C25 | 110.3° | 109.5° |
| O27 | C26 | H3 | 109.3° | 109.5° |
| O27 | C26 | H4 | 109.3° | 109.4° |
| C26 | O27 | H5 | 109.5° | 114.0° |
| C26 | C25 | S24 | 110.7° | 109.5° |
| C26 | C25 | H1 | 109.2° | 109.4° |
| C26 | C25 | H2 | 109.2° | 109.5° |
| C25 | C26 | H3 | 109.3° | 109.5° |
| C25 | C26 | H4 | 109.2° | 109.5° |
| C18 | C23 | C22 | 120.1° | 120.2° |
| C23 | C18 | C17 | 126.7° | 130.4° |
| C23 | C18 | C19 | 121.8° | 119.9° |
| C18 | C23 | H13 | 119.9° | 119.9° |
| C23 | C22 | C21 | 119.5° | 119.9° |
| C23 | C22 | H12 | 120.2° | 120.0° |
| C22 | C23 | H13 | 120.0° | 119.9° |
| C18 | C17 | C16 | 103.9° | 105.2° |
| C17 | C18 | C19 | 111.4° | 109.7° |
| C18 | C17 | H14 | 110.8° | 110.3° |
| C18 | C17 | H15 | 110.9° | 110.3° |
| C17 | C16 | C15 | 105.6° | 102.4° |
| C16 | C17 | H14 | 110.9° | 110.3° |
| C16 | C17 | H15 | 110.8° | 110.3° |
| C17 | C16 | H16 | 110.4° | 110.8° |
| C17 | C16 | H17 | 110.4° | 110.8° |
| C18 | C19 | C20 | 118.1° | 119.8° |
| C18 | C19 | C15 | 112.3° | 109.8° |
| C22 | C21 | C20 | 117.6° | 120.0° |
| C22 | C21 | H11 | 121.2° | 120.0° |
| C21 | C22 | H12 | 120.3° | 120.1° |
| C21 | C20 | C19 | 122.6° | 120.2° |
| C21 | C20 | H10 | 118.7° | 119.9° |
| C20 | C21 | H11 | 121.2° | 120.0° |
| C20 | C19 | C15 | 129.1° | 130.4° |
| C19 | C20 | H10 | 118.7° | 119.9° |
| C19 | C15 | C16 | 102.5° | 105.1° |
| C19 | C15 | N14 | 106.3° | 110.3° |
| C19 | C15 | H9 | 112.2° | 110.4° |
| F13 | C9 | C8 | 112.1° | 120.0° |
| F13 | C9 | C10 | 121.9° | 120.0° |
| C16 | C15 | N14 | 111.7° | 110.3° |
| C16 | C15 | H9 | 111.0° | 110.3° |
| C15 | C16 | H16 | 110.5° | 110.8° |
| C15 | C16 | H17 | 110.5° | 110.8° |
| C15 | N14 | C10 | 126.6° | 111.0° |
| C15 | N14 | H8 | 105.0° | 111.0° |
| N14 | C15 | H9 | 112.6° | 110.3° |
| C25 | S24 | C8 | 103.5° | 103.0° |
| S24 | C25 | H1 | 109.2° | 109.5° |
| S24 | C25 | H2 | 109.2° | 109.5° |
| S24 | C8 | C9 | 124.3° | 120.1° |
| S24 | C8 | C7 | 121.3° | 120.0° |
| N14 | C10 | C9 | 117.7° | 120.0° |
| N14 | C10 | C5 | 126.3° | 120.1° |
| C10 | N14 | H8 | 105.1° | 111.0° |
| C8 | C9 | C10 | 125.9° | 120.0° |
| C9 | C8 | C7 | 114.4° | 119.9° |
| C9 | C10 | C5 | 115.9° | 119.9° |
| C8 | C7 | C6 | 124.1° | 120.0° |
| C8 | C7 | F12 | 129.4° | 120.0° |
| C10 | C5 | C6 | 118.4° | 120.1° |
| C10 | C5 | S1 | 128.8° | 119.9° |
| C6 | C7 | F12 | 106.2° | 120.0° |
| C7 | C6 | C5 | 119.9° | 120.1° |
| C7 | C6 | F11 | 120.7° | 119.9° |
| C6 | C5 | S1 | 111.4° | 119.9° |
| C5 | C6 | F11 | 119.2° | 120.0° |
| C5 | S1 | N4 | 125.0° | 107.2° |
| C5 | S1 | O2 | 105.9° | 106.4° |
| C5 | S1 | O3 | 109.4° | 106.4° |
| N4 | S1 | O2 | 93.5° | 106.4° |
| N4 | S1 | O3 | 110.5° | 106.4° |
| S1 | N4 | H6 | 109.5° | 120.0° |
| S1 | N4 | H7 | 109.5° | 120.0° |
| O2 | S1 | O3 | 110.8° | 123.2° |
| H1 | C25 | H2 | 109.5° | 109.5° |
| H3 | C26 | H4 | 109.5° | 109.5° |
| H6 | N4 | H7 | 109.5° | 120.1° |
| H14 | C17 | H15 | 109.5° | 110.4° |
| H16 | C16 | H17 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C26 | C25 | H3 | 120.1° | 120.0° |
| O27 | C26 | C25 | H4 | 120.1° | 120.0° |
| O27 | C26 | C25 | S24 | 30.2° | 180.0° |
| O27 | C26 | C25 | H1 | 90.0° | 60.0° |
| O27 | C26 | C25 | H2 | 150.4° | 60.0° |
| O27 | C26 | H3 | H4 | 119.6° | 119.9° |
| C26 | C25 | S24 | H1 | 120.2° | 120.0° |
| C26 | C25 | S24 | H2 | 120.2° | 120.1° |
| C26 | C25 | S24 | C8 | 151.0° | 180.0° |
| C26 | C25 | H1 | H2 | 119.4° | 120.0° |
| C25 | C26 | H3 | H4 | 119.6° | 120.1° |
| C25 | C26 | O27 | H5 | 180.0° | 180.0° |
| C18 | C23 | C22 | H13 | 180.0° | 179.9° |
| C23 | C18 | C17 | C19 | 178.7° | 180.0° |
| C23 | C18 | C17 | C16 | 163.1° | 162.8° |
| C18 | C23 | C22 | C21 | 2.3° | 0.0° |
| C23 | C18 | C19 | C20 | 2.3° | 0.1° |
| C23 | C18 | C19 | C15 | 175.1° | 180.0° |
| C18 | C23 | C22 | H12 | 177.7° | 179.9° |
| C23 | C18 | C17 | H14 | 44.0° | 78.3° |
| C23 | C18 | C17 | H15 | 77.8° | 43.9° |
| C22 | C23 | C18 | C17 | 177.6° | 180.0° |
| C22 | C23 | C18 | C19 | 1.0° | 0.0° |
| C23 | C22 | C21 | H12 | 180.0° | 179.9° |
| C23 | C22 | C21 | C20 | 4.6° | 0.0° |
| C23 | C22 | C21 | H11 | 175.3° | 180.0° |
| C18 | C17 | C16 | H14 | 119.1° | 118.9° |
| C18 | C17 | C16 | H15 | 119.1° | 118.9° |
| C17 | C18 | C19 | C20 | 176.5° | 180.0° |
| C17 | C18 | C19 | C15 | 3.7° | 0.0° |
| C18 | C17 | C16 | C15 | 20.7° | 26.3° |
| C17 | C18 | C23 | H13 | 2.4° | 0.0° |
| C18 | C17 | H14 | H15 | 122.6° | 122.1° |
| C18 | C17 | C16 | H16 | 98.7° | 91.9° |
| C18 | C17 | C16 | H17 | 140.1° | 144.5° |
| C16 | C17 | C18 | C19 | 15.6° | 17.2° |
| C17 | C16 | C15 | C19 | 18.5° | 26.3° |
| C17 | C16 | C15 | H16 | 119.4° | 118.2° |
| C17 | C16 | C15 | H17 | 119.4° | 118.2° |
| C17 | C16 | C15 | N14 | 131.9° | 92.6° |
| C17 | C16 | C15 | H9 | 101.5° | 145.4° |
| C16 | C17 | H14 | H15 | 122.6° | 122.1° |
| C17 | C16 | H16 | H17 | 121.8° | 123.5° |
| C18 | C19 | C20 | C21 | 4.9° | 0.1° |
| C18 | C19 | C20 | C15 | 171.4° | 179.9° |
| C18 | C19 | C15 | C16 | 9.6° | 17.2° |
| C18 | C19 | C15 | N14 | 126.9° | 101.7° |
| C18 | C19 | C15 | H9 | 109.5° | 136.2° |
| C18 | C19 | C20 | H10 | 175.1° | 180.0° |
| C19 | C18 | C23 | H13 | 179.0° | 179.9° |
| C19 | C18 | C17 | H14 | 134.8° | 101.7° |
| C19 | C18 | C17 | H15 | 103.5° | 136.1° |
| C22 | C21 | C20 | H11 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 6.2° | 0.0° |
| C22 | C21 | C20 | H10 | 173.8° | 180.0° |
| C21 | C22 | C23 | H13 | 177.7° | 180.0° |
| C21 | C20 | C19 | H10 | 180.0° | 180.0° |
| C21 | C20 | C19 | C15 | 176.3° | 180.0° |
| C20 | C21 | C22 | H12 | 175.3° | 179.9° |
| C20 | C19 | C15 | C16 | 162.2° | 162.9° |
| C20 | C19 | C15 | N14 | 44.9° | 78.2° |
| C20 | C19 | C15 | H9 | 78.6° | 43.9° |
| C19 | C20 | C21 | H11 | 173.8° | 180.0° |
| C19 | C15 | C16 | N14 | 113.4° | 118.9° |
| C19 | C15 | C16 | H9 | 120.0° | 119.0° |
| C19 | C15 | N14 | H9 | 123.2° | 122.1° |
| C19 | C15 | N14 | C10 | 162.6° | 138.0° |
| C19 | C15 | N14 | H8 | 75.1° | 13.9° |
| C15 | C19 | C20 | H10 | 3.7° | 0.1° |
| C19 | C15 | C16 | H16 | 100.9° | 91.9° |
| C19 | C15 | C16 | H17 | 137.8° | 144.6° |
| F13 | C9 | C8 | S24 | 0.2° | 0.0° |
| F13 | C9 | C10 | N14 | 2.7° | 0.0° |
| F13 | C9 | C8 | C10 | 178.7° | 179.8° |
| F13 | C9 | C8 | C7 | 179.5° | 180.0° |
| F13 | C9 | C10 | C5 | 178.8° | 179.8° |
| C16 | C15 | N14 | H9 | 125.7° | 122.1° |
| C16 | C15 | N14 | C10 | 51.6° | 106.3° |
| C16 | C15 | N14 | H8 | 173.9° | 129.7° |
| C15 | C16 | C17 | H14 | 139.8° | 92.6° |
| C15 | C16 | C17 | H15 | 98.4° | 145.3° |
| C15 | C16 | H16 | H17 | 121.8° | 123.5° |
| C15 | N14 | C10 | H8 | 122.3° | 124.0° |
| C15 | N14 | C10 | C9 | 36.5° | 65.0° |
| C15 | N14 | C10 | C5 | 147.8° | 114.9° |
| N14 | C15 | C16 | H16 | 12.5° | 149.2° |
| N14 | C15 | C16 | H17 | 108.7° | 25.7° |
| C25 | S24 | C8 | C9 | 58.4° | 90.0° |
| C25 | S24 | C8 | C7 | 121.3° | 90.0° |
| S24 | C25 | H1 | H2 | 119.5° | 120.0° |
| S24 | C25 | C26 | H3 | 150.3° | 60.0° |
| S24 | C25 | C26 | H4 | 89.9° | 60.0° |
| S24 | C8 | C9 | C7 | 179.7° | 180.0° |
| S24 | C8 | C9 | C10 | 178.9° | 179.8° |
| S24 | C8 | C7 | C6 | 172.3° | 180.0° |
| S24 | C8 | C7 | F12 | 0.7° | 0.0° |
| C8 | S24 | C25 | H1 | 30.8° | 60.0° |
| C8 | S24 | C25 | H2 | 88.8° | 60.0° |
| N14 | C10 | C9 | C8 | 178.8° | 179.7° |
| N14 | C10 | C9 | C5 | 176.1° | 179.9° |
| N14 | C10 | C5 | C6 | 172.3° | 179.8° |
| N14 | C10 | C5 | S1 | 6.9° | 0.1° |
| C10 | N14 | C15 | H9 | 74.2° | 15.8° |
| C8 | C9 | C10 | C5 | 2.6° | 0.4° |
| C9 | C8 | C7 | C6 | 7.9° | 0.0° |
| C9 | C8 | C7 | F12 | 179.5° | 180.0° |
| C10 | C9 | C8 | C7 | 0.8° | 0.2° |
| C9 | C10 | C5 | C6 | 3.5° | 0.4° |
| C9 | C10 | C5 | S1 | 168.9° | 180.0° |
| C9 | C10 | N14 | H8 | 85.8° | 59.1° |
| C8 | C7 | C6 | F12 | 173.2° | 180.0° |
| C8 | C7 | C6 | C5 | 14.3° | 0.0° |
| C8 | C7 | C6 | F11 | 170.7° | 179.9° |
| C10 | C5 | C6 | C7 | 11.6° | 0.1° |
| C10 | C5 | C6 | S1 | 167.8° | 179.7° |
| C10 | C5 | C6 | F11 | 173.3° | 179.7° |
| C10 | C5 | S1 | N4 | 0.9° | 89.9° |
| C10 | C5 | S1 | O2 | 105.1° | 156.5° |
| C10 | C5 | S1 | O3 | 135.4° | 23.6° |
| C5 | C10 | N14 | H8 | 89.9° | 121.1° |
| C7 | C6 | C5 | F11 | 175.1° | 179.9° |
| C7 | C6 | C5 | S1 | 179.4° | 179.8° |
| F12 | C7 | C6 | C5 | 172.5° | 179.9° |
| F12 | C7 | C6 | F11 | 2.6° | 0.0° |
| C6 | C5 | S1 | N4 | 167.1° | 90.4° |
| C6 | C5 | S1 | O2 | 61.1° | 23.2° |
| C6 | C5 | S1 | O3 | 58.4° | 156.1° |
| S1 | C5 | C6 | F11 | 5.5° | 0.1° |
| C5 | S1 | N4 | O2 | 112.1° | 113.6° |
| C5 | S1 | N4 | O3 | 134.1° | 113.5° |
| C5 | S1 | O2 | O3 | 118.6° | 122.9° |
| C5 | S1 | N4 | H6 | 180.0° | 0.1° |
| C5 | S1 | N4 | H7 | 60.0° | 179.9° |
| N4 | S1 | O2 | O3 | 113.5° | 122.9° |
| S1 | N4 | H6 | H7 | 120.0° | 179.9° |
| O2 | S1 | N4 | H6 | 67.9° | 113.5° |
| O2 | S1 | N4 | H7 | 52.1° | 66.4° |
| O3 | S1 | N4 | H6 | 45.9° | 113.6° |
| O3 | S1 | N4 | H7 | 165.9° | 66.5° |
| H1 | C25 | C26 | H3 | 30.2° | 180.0° |
| H1 | C25 | C26 | H4 | 149.9° | 60.0° |
| H2 | C25 | C26 | H3 | 89.5° | 60.0° |
| H2 | C25 | C26 | H4 | 30.3° | 180.0° |
| H3 | C26 | O27 | H5 | 59.9° | 60.0° |
| H4 | C26 | O27 | H5 | 59.9° | 60.0° |
| H8 | N14 | C15 | H9 | 48.1° | 108.2° |
| H9 | C15 | C16 | H16 | 139.1° | 27.1° |
| H9 | C15 | C16 | H17 | 17.9° | 96.4° |
| H10 | C20 | C21 | H11 | 6.2° | 0.0° |
| H11 | C21 | C22 | H12 | 4.7° | 0.1° |
| H12 | C22 | C23 | H13 | 2.3° | 0.1° |
| H14 | C17 | C16 | H16 | 20.4° | 149.2° |
| H14 | C17 | C16 | H17 | 100.8° | 25.6° |
| H15 | C17 | C16 | H16 | 142.2° | 27.0° |
| H15 | C17 | C16 | H17 | 21.0° | 96.5° |
