2UX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | S1 | doub | 1.42Å | 1.43Å | |
| C16 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C17 | sing | 1.32Å | 1.35Å | Aromatic |
| S1 | C15 | sing | 1.76Å | 1.74Å | |
| S1 | O2 | doub | 1.42Å | 1.49Å | |
| S1 | C5 | sing | 1.76Å | 1.68Å | |
| C15 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | N2 | sing | 1.39Å | 1.31Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.43Å | |
| C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C13 | sing | 1.51Å | 1.53Å | |
| O1 | C13 | sing | 1.43Å | 1.40Å | |
| F3 | C20 | sing | 1.40Å | 1.33Å | |
| C13 | C20 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C20 | F1 | sing | 1.40Å | 1.33Å | |
| C20 | F2 | sing | 1.40Å | 1.31Å | |
| C19 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| O1 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | S1 | C15 | 109.2° | 106.3° |
| O3 | S1 | O2 | 116.6° | 123.2° |
| O3 | S1 | C5 | 109.3° | 106.4° |
| N1 | C16 | C15 | 119.9° | 120.9° |
| C16 | N1 | C17 | 120.9° | 121.6° |
| N1 | C16 | H5 | 120.1° | 119.5° |
| C16 | C15 | S1 | 122.4° | 120.3° |
| C16 | C15 | C19 | 120.0° | 119.3° |
| C15 | C16 | H5 | 120.0° | 119.6° |
| N1 | C17 | N2 | 121.4° | 119.7° |
| N1 | C17 | C18 | 121.2° | 120.6° |
| C15 | S1 | O2 | 107.9° | 106.4° |
| C15 | S1 | C5 | 103.7° | 107.2° |
| S1 | C15 | C19 | 117.2° | 120.3° |
| O2 | S1 | C5 | 109.2° | 106.4° |
| S1 | C5 | C6 | 118.1° | 119.9° |
| S1 | C5 | C4 | 121.8° | 119.8° |
| C15 | C19 | C18 | 120.2° | 118.5° |
| C15 | C19 | H1 | 119.9° | 120.7° |
| N2 | C17 | C18 | 117.3° | 119.7° |
| C17 | N2 | H3 | 109.5° | 120.0° |
| C17 | N2 | H4 | 109.5° | 120.0° |
| C17 | C18 | C19 | 117.7° | 119.1° |
| C17 | C18 | H2 | 121.2° | 120.5° |
| C5 | C6 | C1 | 120.3° | 120.1° |
| C6 | C5 | C4 | 120.1° | 120.3° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C6 | C1 | C2 | 120.9° | 119.8° |
| C1 | C6 | H6 | 119.9° | 119.9° |
| C6 | C1 | H7 | 119.6° | 120.0° |
| C5 | C4 | C3 | 119.1° | 120.1° |
| C5 | C4 | H8 | 120.5° | 120.0° |
| C18 | C19 | H1 | 119.9° | 120.8° |
| C19 | C18 | H2 | 121.2° | 120.4° |
| C1 | C2 | C3 | 117.9° | 119.8° |
| C1 | C2 | C7 | 120.7° | 120.1° |
| C2 | C1 | H7 | 119.5° | 120.1° |
| C4 | C3 | C2 | 121.8° | 119.9° |
| C3 | C4 | H8 | 120.5° | 120.0° |
| C4 | C3 | H9 | 119.1° | 120.1° |
| C3 | C2 | C7 | 121.5° | 120.1° |
| C2 | C3 | H9 | 119.1° | 120.0° |
| C2 | C7 | C12 | 121.6° | 120.1° |
| C2 | C7 | C8 | 121.6° | 120.2° |
| C7 | C12 | C11 | 121.7° | 119.9° |
| C12 | C7 | C8 | 116.8° | 119.7° |
| C7 | C12 | H10 | 119.1° | 120.1° |
| C12 | C11 | C10 | 120.7° | 120.1° |
| C11 | C12 | H10 | 119.1° | 120.0° |
| C12 | C11 | H11 | 119.7° | 119.9° |
| C7 | C8 | C9 | 121.8° | 119.9° |
| C7 | C8 | H12 | 119.1° | 120.0° |
| C11 | C10 | C9 | 118.6° | 120.2° |
| C11 | C10 | C13 | 119.8° | 119.9° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C8 | C9 | C10 | 120.3° | 120.1° |
| C9 | C8 | H12 | 119.1° | 120.1° |
| C8 | C9 | H13 | 119.8° | 120.0° |
| C9 | C10 | C13 | 121.5° | 119.9° |
| C10 | C9 | H13 | 119.8° | 119.9° |
| C10 | C13 | O1 | 109.1° | 109.5° |
| C10 | C13 | C20 | 114.8° | 109.5° |
| C10 | C13 | C14 | 109.3° | 109.4° |
| O1 | C13 | C20 | 99.6° | 109.5° |
| O1 | C13 | C14 | 114.3° | 109.5° |
| C13 | O1 | H17 | 109.5° | 114.0° |
| F3 | C20 | C13 | 109.5° | 109.5° |
| F3 | C20 | F1 | 110.0° | 109.5° |
| F3 | C20 | F2 | 110.9° | 109.5° |
| C20 | C13 | C14 | 109.6° | 109.4° |
| C13 | C20 | F1 | 106.3° | 109.4° |
| C13 | C20 | F2 | 110.2° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.5° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.5° | 109.5° |
| F1 | C20 | F2 | 109.9° | 109.5° |
| H3 | N2 | H4 | 109.4° | 120.0° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | S1 | C15 | C16 | 27.0° | 23.6° |
| O3 | S1 | C15 | O2 | 127.7° | 132.9° |
| O3 | S1 | C15 | C5 | 116.5° | 113.5° |
| O3 | S1 | O2 | C5 | 124.5° | 123.0° |
| O3 | S1 | C15 | C19 | 160.0° | 156.0° |
| O3 | S1 | C5 | C6 | 50.9° | 23.8° |
| O3 | S1 | C5 | C4 | 129.2° | 156.5° |
| N1 | C16 | C15 | H5 | 180.0° | 179.8° |
| N1 | C16 | C15 | S1 | 175.6° | 180.0° |
| N1 | C16 | C15 | C19 | 2.7° | 0.4° |
| C16 | N1 | C17 | N2 | 177.8° | 180.0° |
| C16 | N1 | C17 | C18 | 1.0° | 0.1° |
| C15 | C16 | N1 | C17 | 1.9° | 0.3° |
| C16 | C15 | S1 | C19 | 173.1° | 179.6° |
| C16 | C15 | S1 | O2 | 154.6° | 156.5° |
| C16 | C15 | S1 | C5 | 89.5° | 90.0° |
| C16 | C15 | C19 | C18 | 2.7° | 0.4° |
| C16 | C15 | C19 | H1 | 177.4° | 179.8° |
| N1 | C17 | N2 | C18 | 176.9° | 179.9° |
| N1 | C17 | C18 | C19 | 0.9° | 0.0° |
| N1 | C17 | C18 | H2 | 179.1° | 180.0° |
| N1 | C17 | N2 | H3 | 0.0° | 180.0° |
| N1 | C17 | N2 | H4 | 120.0° | 0.1° |
| C17 | N1 | C16 | H5 | 178.1° | 179.9° |
| C15 | S1 | O2 | C5 | 112.2° | 114.1° |
| C15 | S1 | C5 | C6 | 65.5° | 89.7° |
| C15 | S1 | C5 | C4 | 114.4° | 90.0° |
| S1 | C15 | C19 | C18 | 175.9° | 180.0° |
| S1 | C15 | C19 | H1 | 4.1° | 0.2° |
| S1 | C15 | C16 | H5 | 4.4° | 0.2° |
| O2 | S1 | C15 | C19 | 32.3° | 23.1° |
| O2 | S1 | C5 | C6 | 179.6° | 156.8° |
| O2 | S1 | C5 | C4 | 0.5° | 23.5° |
| C5 | S1 | C15 | C19 | 83.5° | 90.5° |
| S1 | C5 | C6 | C4 | 179.9° | 179.7° |
| S1 | C5 | C6 | C1 | 179.4° | 180.0° |
| S1 | C5 | C4 | C3 | 177.9° | 180.0° |
| S1 | C5 | C6 | H6 | 0.6° | 0.1° |
| S1 | C5 | C4 | H8 | 2.1° | 0.0° |
| C15 | C19 | C18 | C17 | 1.7° | 0.2° |
| C15 | C19 | C18 | H1 | 180.0° | 179.8° |
| C15 | C19 | C18 | H2 | 178.3° | 179.8° |
| C19 | C15 | C16 | H5 | 177.2° | 179.8° |
| N2 | C17 | C18 | C19 | 177.8° | 179.9° |
| N2 | C17 | C18 | H2 | 2.2° | 0.1° |
| C17 | N2 | H3 | H4 | 120.0° | 179.9° |
| C17 | C18 | C19 | H2 | 180.0° | 180.0° |
| C17 | C18 | C19 | H1 | 178.3° | 180.0° |
| C18 | C17 | N2 | H3 | 176.9° | 0.1° |
| C18 | C17 | N2 | H4 | 57.0° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 0.9° | 0.1° |
| C6 | C5 | C4 | C3 | 2.0° | 0.3° |
| C5 | C6 | C1 | H7 | 179.1° | 180.0° |
| C6 | C5 | C4 | H8 | 177.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.5° | 0.3° |
| C6 | C1 | C2 | H7 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.7° | 0.2° |
| C6 | C1 | C2 | C7 | 179.9° | 180.0° |
| C5 | C4 | C3 | H8 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 2.3° | 0.0° |
| C4 | C5 | C6 | H6 | 179.5° | 179.8° |
| C5 | C4 | C3 | H9 | 177.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.2° |
| C1 | C2 | C3 | C7 | 179.4° | 179.8° |
| C1 | C2 | C7 | C12 | 8.7° | 0.3° |
| C1 | C2 | C7 | C8 | 169.4° | 180.0° |
| C2 | C1 | C6 | H6 | 179.1° | 180.0° |
| C1 | C2 | C3 | H9 | 179.1° | 179.8° |
| C4 | C3 | C2 | H9 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 178.5° | 180.0° |
| C3 | C2 | C7 | C12 | 170.7° | 179.5° |
| C3 | C2 | C7 | C8 | 11.2° | 0.2° |
| C3 | C2 | C1 | H7 | 179.3° | 179.8° |
| C2 | C3 | C4 | H8 | 177.7° | 179.9° |
| C2 | C7 | C12 | C8 | 178.2° | 179.7° |
| C2 | C7 | C12 | C11 | 178.4° | 180.0° |
| C2 | C7 | C8 | C9 | 179.5° | 180.0° |
| C7 | C2 | C1 | H7 | 0.0° | 0.1° |
| C7 | C2 | C3 | H9 | 1.5° | 0.1° |
| C2 | C7 | C12 | H10 | 1.6° | 0.0° |
| C2 | C7 | C8 | H12 | 0.5° | 0.0° |
| C7 | C12 | C11 | H10 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 3.5° | 0.0° |
| C12 | C7 | C8 | C9 | 1.2° | 0.3° |
| C7 | C12 | C11 | H11 | 176.5° | 180.0° |
| C12 | C7 | C8 | H12 | 178.8° | 179.7° |
| C11 | C12 | C7 | C8 | 3.4° | 0.3° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 1.2° | 0.2° |
| C12 | C11 | C10 | C13 | 177.8° | 179.9° |
| C7 | C8 | C9 | H12 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.9° | 0.1° |
| C8 | C7 | C12 | H10 | 176.6° | 179.7° |
| C7 | C8 | C9 | H13 | 179.1° | 180.0° |
| C11 | C10 | C9 | C8 | 0.9° | 0.2° |
| C11 | C10 | C9 | C13 | 179.1° | 179.8° |
| C11 | C10 | C13 | O1 | 22.0° | 6.6° |
| C11 | C10 | C13 | C20 | 132.8° | 113.5° |
| C11 | C10 | C13 | C14 | 103.7° | 126.6° |
| C10 | C11 | C12 | H10 | 176.5° | 180.0° |
| C11 | C10 | C9 | H13 | 179.1° | 179.7° |
| C8 | C9 | C10 | H13 | 180.0° | 179.9° |
| C8 | C9 | C10 | C13 | 179.9° | 180.0° |
| C9 | C10 | C13 | O1 | 159.0° | 173.2° |
| C9 | C10 | C13 | C20 | 48.2° | 66.7° |
| C9 | C10 | C13 | C14 | 75.4° | 53.2° |
| C9 | C10 | C11 | H11 | 178.8° | 179.7° |
| C10 | C9 | C8 | H12 | 179.1° | 180.0° |
| C10 | C13 | O1 | C20 | 120.6° | 120.1° |
| C10 | C13 | O1 | C14 | 122.7° | 119.9° |
| C10 | C13 | C20 | F3 | 55.1° | 65.2° |
| C10 | C13 | C20 | C14 | 123.4° | 119.9° |
| C10 | C13 | C20 | F1 | 173.9° | 54.8° |
| C10 | C13 | C20 | F2 | 67.1° | 174.7° |
| C13 | C10 | C11 | H11 | 2.1° | 0.1° |
| C13 | C10 | C9 | H13 | 0.1° | 0.1° |
| C10 | C13 | C14 | H14 | 180.0° | 60.0° |
| C10 | C13 | C14 | H15 | 60.0° | 179.9° |
| C10 | C13 | C14 | H16 | 60.0° | 60.0° |
| C10 | C13 | O1 | H17 | 180.0° | 60.1° |
| O1 | C13 | C20 | F3 | 61.3° | 174.7° |
| O1 | C13 | C20 | C14 | 120.2° | 120.0° |
| O1 | C13 | C20 | F1 | 57.5° | 65.3° |
| O1 | C13 | C20 | F2 | 176.5° | 54.7° |
| O1 | C13 | C14 | H14 | 57.4° | 180.0° |
| O1 | C13 | C14 | H15 | 62.6° | 60.0° |
| O1 | C13 | C14 | H16 | 177.4° | 60.0° |
| F3 | C20 | C13 | F1 | 118.8° | 120.0° |
| F3 | C20 | C13 | F2 | 122.2° | 120.0° |
| F3 | C20 | C13 | C14 | 178.5° | 54.7° |
| F3 | C20 | F1 | F2 | 122.3° | 120.0° |
| C13 | C20 | F1 | F2 | 119.2° | 120.0° |
| C20 | C13 | C14 | H14 | 53.4° | 60.0° |
| C20 | C13 | C14 | H15 | 173.5° | 60.1° |
| C20 | C13 | C14 | H16 | 66.5° | 180.0° |
| C20 | C13 | O1 | H17 | 59.4° | 60.0° |
| C14 | C13 | C20 | F1 | 62.7° | 174.7° |
| C14 | C13 | C20 | F2 | 56.3° | 65.4° |
| C13 | C14 | H14 | H15 | 120.0° | 120.0° |
| C13 | C14 | H14 | H16 | 120.0° | 120.0° |
| C13 | C14 | H15 | H16 | 120.0° | 120.0° |
| C14 | C13 | O1 | H17 | 57.3° | 180.0° |
| H1 | C19 | C18 | H2 | 1.7° | 0.0° |
| H6 | C6 | C1 | H7 | 0.8° | 0.1° |
| H8 | C4 | C3 | H9 | 2.3° | 0.0° |
| H10 | C12 | C11 | H11 | 3.4° | 0.0° |
| H12 | C8 | C9 | H13 | 0.9° | 0.1° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
