2UY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C24 | sing | 1.40Å | 1.36Å | |
| F3 | C24 | sing | 1.40Å | 1.33Å | |
| C23 | C11 | sing | 1.53Å | 1.53Å | |
| C24 | C11 | sing | 1.53Å | 1.54Å | |
| C24 | F2 | sing | 1.40Å | 1.34Å | |
| C11 | O1 | sing | 1.43Å | 1.44Å | |
| C11 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.42Å | |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | N3 | sing | 1.39Å | 1.35Å | |
| C6 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C17 | sing | 1.40Å | 1.35Å | |
| C10 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | S1 | sing | 1.76Å | 1.74Å | |
| O3 | S1 | doub | 1.42Å | 1.51Å | |
| N5 | C14 | sing | 1.39Å | 1.32Å | |
| C14 | N4 | doub | 1.32Å | 1.37Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.73Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| S1 | O2 | doub | 1.42Å | 1.53Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C13 | sing | 1.32Å | 1.34Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H14 | sing | 1.08Å | 1.08Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| O1 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C24 | F3 | 110.4° | 109.4° |
| F1 | C24 | C11 | 110.5° | 109.5° |
| F1 | C24 | F2 | 111.1° | 109.5° |
| F3 | C24 | C11 | 109.9° | 109.5° |
| F3 | C24 | F2 | 107.7° | 109.5° |
| C23 | C11 | C24 | 112.0° | 109.5° |
| C23 | C11 | O1 | 110.8° | 109.5° |
| C23 | C11 | C1 | 109.6° | 109.4° |
| C11 | C23 | H17 | 109.5° | 109.5° |
| C11 | C23 | H18 | 109.5° | 109.5° |
| C11 | C23 | H19 | 109.5° | 109.5° |
| C11 | C24 | F2 | 107.1° | 109.5° |
| C24 | C11 | O1 | 107.1° | 109.5° |
| C24 | C11 | C1 | 109.2° | 109.5° |
| O1 | C11 | C1 | 108.1° | 109.4° |
| C11 | O1 | H20 | 109.5° | 114.1° |
| C11 | C1 | C2 | 122.0° | 120.3° |
| C11 | C1 | C5 | 118.5° | 120.3° |
| C1 | C2 | C3 | 118.9° | 118.5° |
| C2 | C1 | C5 | 119.6° | 119.4° |
| C1 | C2 | H15 | 120.5° | 120.8° |
| C2 | C3 | C4 | 119.6° | 119.0° |
| C2 | C3 | H14 | 120.2° | 120.5° |
| C3 | C2 | H15 | 120.6° | 120.7° |
| C1 | C5 | N1 | 120.3° | 120.9° |
| C1 | C5 | H16 | 119.8° | 119.6° |
| C3 | C4 | N1 | 118.7° | 120.5° |
| C3 | C4 | C7 | 121.0° | 119.7° |
| C4 | C3 | H14 | 120.2° | 120.5° |
| C5 | N1 | C4 | 123.0° | 121.6° |
| N1 | C5 | H16 | 119.9° | 119.5° |
| N1 | C4 | C7 | 120.2° | 119.7° |
| C4 | C7 | C8 | 119.0° | 120.5° |
| C4 | C7 | C6 | 122.1° | 120.6° |
| C7 | C8 | C9 | 120.5° | 118.4° |
| C8 | C7 | C6 | 118.9° | 118.9° |
| C7 | C8 | H13 | 119.8° | 120.8° |
| C8 | C9 | C10 | 117.4° | 119.4° |
| C8 | C9 | H12 | 121.3° | 120.2° |
| C9 | C8 | H13 | 119.7° | 120.8° |
| C7 | C6 | N3 | 121.5° | 119.8° |
| C7 | C6 | N2 | 119.1° | 120.4° |
| C9 | C10 | N2 | 121.7° | 121.1° |
| C9 | C10 | S1 | 118.6° | 119.4° |
| C10 | C9 | H12 | 121.3° | 120.3° |
| N3 | C6 | N2 | 119.4° | 119.8° |
| C6 | N3 | C17 | 126.2° | 120.0° |
| C6 | N3 | H6 | 116.9° | 120.0° |
| C6 | N2 | C10 | 122.4° | 121.8° |
| C16 | C15 | C14 | 118.2° | 119.1° |
| C15 | C16 | C12 | 119.5° | 118.6° |
| C15 | C16 | H7 | 120.2° | 120.7° |
| C16 | C15 | H8 | 120.9° | 120.5° |
| C15 | C14 | N5 | 119.3° | 119.7° |
| C15 | C14 | N4 | 120.5° | 120.6° |
| C14 | C15 | H8 | 120.9° | 120.5° |
| C16 | C12 | S1 | 119.0° | 120.4° |
| C16 | C12 | C13 | 120.8° | 119.3° |
| C12 | C16 | H7 | 120.3° | 120.7° |
| N3 | C17 | C18 | 116.9° | 120.1° |
| N3 | C17 | C22 | 123.7° | 120.1° |
| C17 | N3 | H6 | 116.9° | 120.0° |
| N2 | C10 | S1 | 119.6° | 119.4° |
| C10 | S1 | O3 | 107.0° | 106.4° |
| C10 | S1 | C12 | 104.0° | 107.2° |
| C10 | S1 | O2 | 112.8° | 106.4° |
| O3 | S1 | C12 | 108.9° | 106.4° |
| O3 | S1 | O2 | 114.6° | 123.2° |
| N5 | C14 | N4 | 120.1° | 119.7° |
| C14 | N5 | H9 | 109.5° | 120.0° |
| C14 | N5 | H10 | 109.5° | 120.0° |
| C14 | N4 | C13 | 122.6° | 121.6° |
| S1 | C12 | C13 | 120.3° | 120.3° |
| C12 | S1 | O2 | 109.1° | 106.4° |
| C12 | C13 | N4 | 118.4° | 120.8° |
| C12 | C13 | H11 | 120.8° | 119.6° |
| C18 | C17 | C22 | 119.4° | 119.8° |
| C17 | C18 | C19 | 120.2° | 119.9° |
| C17 | C18 | H1 | 119.9° | 120.0° |
| C17 | C22 | C21 | 119.9° | 119.9° |
| C17 | C22 | H5 | 120.1° | 120.0° |
| C18 | C19 | C20 | 119.7° | 120.1° |
| C19 | C18 | H1 | 119.9° | 120.0° |
| C18 | C19 | H2 | 120.1° | 120.0° |
| N4 | C13 | H11 | 120.8° | 119.5° |
| C22 | C21 | C20 | 120.5° | 120.1° |
| C22 | C21 | H4 | 119.8° | 120.0° |
| C21 | C22 | H5 | 120.1° | 120.1° |
| C19 | C20 | C21 | 120.4° | 120.2° |
| C20 | C19 | H2 | 120.2° | 120.0° |
| C19 | C20 | H3 | 119.8° | 119.9° |
| C21 | C20 | H3 | 119.8° | 120.0° |
| C20 | C21 | H4 | 119.7° | 119.9° |
| H9 | N5 | H10 | 109.4° | 120.1° |
| H17 | C23 | H18 | 109.5° | 109.4° |
| H17 | C23 | H19 | 109.4° | 109.4° |
| H18 | C23 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C24 | F3 | C11 | 122.2° | 120.0° |
| F1 | C24 | F3 | F2 | 121.5° | 120.0° |
| F1 | C24 | C11 | C23 | 46.3° | 174.9° |
| F1 | C24 | C11 | F2 | 121.2° | 120.0° |
| F1 | C24 | C11 | O1 | 75.3° | 65.1° |
| F1 | C24 | C11 | C1 | 167.9° | 54.9° |
| F3 | C24 | C11 | C23 | 75.8° | 54.9° |
| F3 | C24 | C11 | F2 | 116.8° | 120.0° |
| F3 | C24 | C11 | O1 | 162.6° | 175.0° |
| F3 | C24 | C11 | C1 | 45.8° | 65.1° |
| C23 | C11 | C24 | O1 | 121.6° | 120.1° |
| C23 | C11 | C24 | C1 | 121.6° | 120.0° |
| C23 | C11 | C24 | F2 | 167.5° | 65.1° |
| C23 | C11 | O1 | C1 | 120.1° | 120.0° |
| C23 | C11 | C1 | C2 | 79.9° | 152.6° |
| C23 | C11 | C1 | C5 | 100.0° | 27.7° |
| C11 | C23 | H17 | H18 | 120.0° | 120.1° |
| C11 | C23 | H17 | H19 | 120.0° | 120.0° |
| C11 | C23 | H18 | H19 | 120.0° | 120.0° |
| C23 | C11 | O1 | H20 | 180.0° | 180.0° |
| C24 | C11 | O1 | C1 | 117.5° | 120.0° |
| C24 | C11 | C1 | C2 | 43.1° | 87.4° |
| C24 | C11 | C1 | C5 | 137.0° | 92.3° |
| C24 | C11 | C23 | H17 | 180.0° | 180.0° |
| C24 | C11 | C23 | H18 | 60.0° | 60.0° |
| C24 | C11 | C23 | H19 | 60.0° | 60.0° |
| C24 | C11 | O1 | H20 | 57.6° | 59.9° |
| F2 | C24 | C11 | O1 | 45.8° | 55.0° |
| F2 | C24 | C11 | C1 | 70.9° | 174.9° |
| O1 | C11 | C1 | C2 | 159.3° | 32.5° |
| O1 | C11 | C1 | C5 | 20.8° | 147.8° |
| O1 | C11 | C23 | H17 | 60.5° | 60.0° |
| O1 | C11 | C23 | H18 | 179.5° | 180.0° |
| O1 | C11 | C23 | H19 | 59.5° | 60.0° |
| C11 | C1 | C2 | C5 | 179.9° | 179.7° |
| C11 | C1 | C2 | C3 | 179.2° | 180.0° |
| C11 | C1 | C5 | N1 | 179.5° | 179.8° |
| C11 | C1 | C2 | H15 | 0.8° | 0.0° |
| C11 | C1 | C5 | H16 | 0.5° | 0.3° |
| C1 | C11 | C23 | H17 | 58.7° | 60.0° |
| C1 | C11 | C23 | H18 | 61.3° | 60.0° |
| C1 | C11 | C23 | H19 | 178.6° | 180.0° |
| C1 | C11 | O1 | H20 | 59.9° | 60.1° |
| C1 | C2 | C3 | H15 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C5 | N1 | 0.7° | 0.5° |
| C1 | C2 | C3 | H14 | 179.8° | 180.0° |
| C2 | C1 | C5 | H16 | 179.3° | 180.0° |
| C3 | C2 | C1 | C5 | 1.0° | 0.3° |
| C2 | C3 | C4 | H14 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 1.6° | 0.0° |
| C2 | C3 | C4 | C7 | 178.8° | 179.7° |
| C1 | C5 | N1 | H16 | 180.0° | 179.4° |
| C1 | C5 | N1 | C4 | 0.8° | 0.5° |
| C5 | C1 | C2 | H15 | 179.0° | 179.7° |
| C3 | C4 | N1 | C5 | 2.0° | 0.3° |
| C3 | C4 | N1 | C7 | 177.3° | 179.7° |
| C3 | C4 | C7 | C8 | 8.7° | 43.4° |
| C3 | C4 | C7 | C6 | 169.8° | 137.0° |
| C4 | C3 | C2 | H15 | 179.9° | 179.9° |
| C5 | N1 | C4 | C7 | 179.2° | 180.0° |
| N1 | C4 | C7 | C8 | 174.1° | 136.9° |
| N1 | C4 | C7 | C6 | 7.4° | 42.7° |
| N1 | C4 | C3 | H14 | 178.4° | 180.0° |
| C4 | N1 | C5 | H16 | 179.1° | 180.0° |
| C4 | C7 | C8 | C6 | 178.6° | 179.6° |
| C4 | C7 | C8 | C9 | 178.6° | 180.0° |
| C4 | C7 | C6 | N3 | 2.7° | 0.2° |
| C4 | C7 | C6 | N2 | 178.5° | 180.0° |
| C4 | C7 | C8 | H13 | 1.4° | 0.4° |
| C7 | C4 | C3 | H14 | 1.2° | 0.3° |
| C7 | C8 | C9 | H13 | 180.0° | 179.6° |
| C7 | C8 | C9 | C10 | 0.7° | 0.2° |
| C8 | C7 | C6 | N3 | 178.8° | 179.8° |
| C8 | C7 | C6 | N2 | 0.1° | 0.4° |
| C7 | C8 | C9 | H12 | 179.2° | 179.8° |
| C9 | C8 | C7 | C6 | 0.0° | 0.4° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | N2 | 1.6° | 0.0° |
| C8 | C9 | C10 | S1 | 178.7° | 180.0° |
| C7 | C6 | N3 | N2 | 178.8° | 179.8° |
| C7 | C6 | N3 | C17 | 170.7° | 173.4° |
| C7 | C6 | N2 | C10 | 1.0° | 0.2° |
| C7 | C6 | N3 | H6 | 9.3° | 6.6° |
| C6 | C7 | C8 | H13 | 180.0° | 180.0° |
| C9 | C10 | N2 | C6 | 1.8° | 0.0° |
| C9 | C10 | N2 | S1 | 177.1° | 180.0° |
| C9 | C10 | S1 | O3 | 13.0° | 156.5° |
| C9 | C10 | S1 | C12 | 102.1° | 90.0° |
| C9 | C10 | S1 | O2 | 139.8° | 23.6° |
| C10 | C9 | C8 | H13 | 179.3° | 179.8° |
| C6 | N3 | C17 | H6 | 180.0° | 179.9° |
| N3 | C6 | N2 | C10 | 177.9° | 180.0° |
| C6 | N3 | C17 | C18 | 173.7° | 131.2° |
| C6 | N3 | C17 | C22 | 8.1° | 48.3° |
| N2 | C6 | N3 | C17 | 10.4° | 6.8° |
| C6 | N2 | C10 | S1 | 178.9° | 180.0° |
| N2 | C6 | N3 | H6 | 169.6° | 173.2° |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C15 | C16 | C12 | H7 | 180.0° | 180.0° |
| C16 | C15 | C14 | N5 | 179.8° | 180.0° |
| C16 | C15 | C14 | N4 | 0.4° | 0.0° |
| C15 | C16 | C12 | S1 | 179.9° | 180.0° |
| C15 | C16 | C12 | C13 | 1.0° | 0.2° |
| C14 | C15 | C16 | C12 | 0.5° | 0.0° |
| C15 | C14 | N5 | N4 | 179.4° | 180.0° |
| C15 | C14 | N4 | C13 | 0.8° | 0.2° |
| C14 | C15 | C16 | H7 | 179.5° | 179.9° |
| C15 | C14 | N5 | H9 | 179.4° | 0.0° |
| C15 | C14 | N5 | H10 | 59.4° | 180.0° |
| C16 | C12 | S1 | C10 | 85.4° | 89.7° |
| C16 | C12 | S1 | O3 | 28.4° | 23.8° |
| C16 | C12 | S1 | C13 | 179.1° | 179.8° |
| C16 | C12 | S1 | O2 | 154.1° | 156.7° |
| C16 | C12 | C13 | N4 | 1.4° | 0.5° |
| C12 | C16 | C15 | H8 | 179.6° | 180.0° |
| C16 | C12 | C13 | H11 | 178.6° | 179.8° |
| N3 | C17 | C18 | C22 | 178.3° | 179.5° |
| N3 | C17 | C18 | C19 | 179.0° | 180.0° |
| N3 | C17 | C22 | C21 | 179.4° | 180.0° |
| N3 | C17 | C18 | H1 | 1.0° | 0.3° |
| N3 | C17 | C22 | H5 | 0.6° | 0.2° |
| N2 | C10 | S1 | O3 | 169.8° | 23.5° |
| N2 | C10 | S1 | C12 | 75.1° | 90.0° |
| N2 | C10 | S1 | O2 | 43.0° | 156.5° |
| N2 | C10 | C9 | H12 | 178.4° | 180.0° |
| C10 | S1 | O3 | C12 | 111.8° | 114.1° |
| C10 | S1 | O3 | O2 | 125.7° | 123.0° |
| C10 | S1 | C12 | O2 | 120.6° | 113.5° |
| C10 | S1 | C12 | C13 | 93.7° | 90.0° |
| S1 | C10 | C9 | H12 | 1.2° | 0.1° |
| O3 | S1 | C12 | O2 | 125.7° | 132.9° |
| O3 | S1 | C12 | C13 | 152.5° | 156.4° |
| N5 | C14 | N4 | C13 | 179.8° | 179.7° |
| N5 | C14 | C15 | H8 | 0.3° | 0.1° |
| C14 | N5 | H9 | H10 | 120.0° | 180.0° |
| C14 | N4 | C13 | C12 | 1.3° | 0.5° |
| N4 | C14 | C15 | H8 | 179.7° | 179.9° |
| N4 | C14 | N5 | H9 | 0.0° | 180.0° |
| N4 | C14 | N5 | H10 | 120.0° | 0.0° |
| C14 | N4 | C13 | H11 | 178.7° | 179.7° |
| S1 | C12 | C13 | N4 | 179.6° | 179.8° |
| S1 | C12 | C16 | H7 | 0.1° | 0.1° |
| S1 | C12 | C13 | H11 | 0.4° | 0.0° |
| C13 | C12 | S1 | O2 | 26.8° | 23.5° |
| C12 | C13 | N4 | H11 | 180.0° | 179.8° |
| C13 | C12 | C16 | H7 | 179.0° | 179.8° |
| C17 | C18 | C19 | H1 | 180.0° | 179.8° |
| C18 | C17 | C22 | C21 | 1.2° | 0.5° |
| C17 | C18 | C19 | C20 | 0.0° | 0.2° |
| C17 | C18 | C19 | H2 | 180.0° | 179.8° |
| C18 | C17 | C22 | H5 | 178.8° | 179.7° |
| C18 | C17 | N3 | H6 | 6.3° | 48.9° |
| C22 | C17 | C18 | C19 | 0.7° | 0.5° |
| C17 | C22 | C21 | H5 | 180.0° | 179.8° |
| C17 | C22 | C21 | C20 | 1.1° | 0.2° |
| C22 | C17 | C18 | H1 | 179.3° | 179.7° |
| C17 | C22 | C21 | H4 | 178.9° | 179.8° |
| C22 | C17 | N3 | H6 | 171.9° | 131.6° |
| C18 | C19 | C20 | H2 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H3 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.4° | 0.0° |
| C22 | C21 | C20 | H4 | 180.0° | 180.0° |
| C22 | C21 | C20 | H3 | 179.6° | 180.0° |
| C19 | C20 | C21 | H3 | 180.0° | 179.9° |
| C20 | C19 | C18 | H1 | 180.0° | 180.0° |
| C19 | C20 | C21 | H4 | 179.6° | 179.9° |
| C21 | C20 | C19 | H2 | 179.8° | 179.9° |
| C20 | C21 | C22 | H5 | 178.9° | 179.9° |
| H1 | C18 | C19 | H2 | 0.0° | 0.0° |
| H2 | C19 | C20 | H3 | 0.2° | 0.0° |
| H3 | C20 | C21 | H4 | 0.4° | 0.0° |
| H4 | C21 | C22 | H5 | 1.1° | 0.0° |
| H7 | C16 | C15 | H8 | 0.4° | 0.0° |
| H12 | C9 | C8 | H13 | 0.8° | 0.2° |
| H14 | C3 | C2 | H15 | 0.1° | 0.1° |
| H17 | C23 | H18 | H19 | 119.9° | 119.9° |
