4UL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C10 | sing | 1.40Å | 1.33Å | |
| F1 | C10 | sing | 1.40Å | 1.33Å | |
| F | C10 | sing | 1.40Å | 1.33Å | |
| C10 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.48Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.51Å | 1.52Å | |
| C3 | N | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | C1 | doub | 1.36Å | 1.38Å | Aromatic |
| N | C | doub | 1.31Å | 1.35Å | Aromatic |
| C18 | O1 | doub | 1.21Å | 1.23Å | |
| C18 | N4 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C | N1 | sing | 1.36Å | 1.32Å | Aromatic |
| C | N2 | sing | 1.39Å | 1.37Å | |
| N4 | C17 | sing | 1.47Å | 1.46Å | |
| N2 | C11 | sing | 1.35Å | 1.38Å | |
| C17 | C15 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| C11 | O | doub | 1.22Å | 1.23Å | |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| F3 | C22 | sing | 1.40Å | 1.36Å | |
| C14 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C22 | sing | 1.51Å | 1.54Å | |
| C22 | F4 | sing | 1.40Å | 1.36Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å | |
| C8 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C10 | F1 | 106.1° | 109.5° |
| F2 | C10 | F | 105.8° | 109.5° |
| F2 | C10 | C7 | 112.8° | 109.5° |
| F1 | C10 | F | 106.3° | 109.5° |
| F1 | C10 | C7 | 112.7° | 109.5° |
| F | C10 | C7 | 112.6° | 109.5° |
| C10 | C7 | C6 | 120.7° | 119.8° |
| C10 | C7 | C8 | 120.8° | 119.9° |
| C6 | C7 | C8 | 118.5° | 120.2° |
| C7 | C6 | C5 | 120.9° | 120.1° |
| C7 | C6 | H1 | 119.5° | 119.9° |
| C7 | C8 | C9 | 120.9° | 120.1° |
| C7 | C8 | H23 | 119.6° | 119.9° |
| C6 | C5 | C4 | 120.6° | 119.9° |
| C5 | C6 | H1 | 119.5° | 119.9° |
| C6 | C5 | H3 | 119.7° | 120.1° |
| C8 | C9 | C4 | 120.6° | 119.9° |
| C8 | C9 | H22 | 119.7° | 120.0° |
| C9 | C8 | H23 | 119.6° | 119.9° |
| C5 | C4 | C9 | 118.5° | 119.7° |
| C5 | C4 | C3 | 120.6° | 120.2° |
| C4 | C5 | H3 | 119.7° | 120.0° |
| C9 | C4 | C3 | 120.9° | 120.1° |
| C4 | C9 | H22 | 119.7° | 120.1° |
| C4 | C3 | N | 120.4° | 126.0° |
| C4 | C3 | C1 | 134.2° | 126.0° |
| C20 | C19 | C21 | 111.9° | 109.4° |
| C20 | C19 | C18 | 110.6° | 109.5° |
| C20 | C19 | H12 | 107.9° | 109.5° |
| C19 | C20 | H16 | 109.5° | 109.4° |
| C19 | C20 | H17 | 109.5° | 109.5° |
| C19 | C20 | H18 | 109.5° | 109.5° |
| C21 | C19 | C18 | 110.4° | 109.5° |
| C21 | C19 | H12 | 107.9° | 109.4° |
| C19 | C21 | H13 | 109.5° | 109.4° |
| C19 | C21 | H14 | 109.5° | 109.5° |
| C19 | C21 | H15 | 109.5° | 109.5° |
| C19 | C18 | O1 | 121.9° | 120.0° |
| C19 | C18 | N4 | 116.0° | 120.0° |
| C18 | C19 | H12 | 108.0° | 109.5° |
| N | C3 | C1 | 105.3° | 107.9° |
| C3 | N | C | 106.4° | 109.2° |
| C3 | C1 | C2 | 129.5° | 126.6° |
| C3 | C1 | N1 | 111.3° | 106.9° |
| N | C | N1 | 113.8° | 108.7° |
| N | C | N2 | 123.9° | 125.6° |
| O1 | C18 | N4 | 122.1° | 120.0° |
| C18 | N4 | C17 | 122.9° | 120.0° |
| C18 | N4 | H11 | 118.6° | 120.0° |
| C2 | C1 | N1 | 119.2° | 126.5° |
| C1 | C2 | H4 | 109.5° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | N1 | C | 103.2° | 107.2° |
| C1 | N1 | H2 | 128.4° | 126.4° |
| N1 | C | N2 | 122.3° | 125.7° |
| C | N1 | H2 | 128.4° | 126.3° |
| C | N2 | C11 | 128.4° | 120.0° |
| C | N2 | H20 | 115.8° | 120.0° |
| N4 | C17 | C15 | 112.1° | 109.4° |
| N4 | C17 | H9 | 108.8° | 109.5° |
| N4 | C17 | H10 | 108.8° | 109.5° |
| C17 | N4 | H11 | 118.6° | 120.0° |
| N2 | C11 | C12 | 115.7° | 120.0° |
| N2 | C11 | O | 122.9° | 120.0° |
| C11 | N2 | H20 | 115.8° | 120.0° |
| C17 | C15 | C16 | 121.5° | 120.4° |
| C17 | C15 | C14 | 121.4° | 120.4° |
| C15 | C17 | H9 | 108.8° | 109.5° |
| C15 | C17 | H10 | 108.8° | 109.5° |
| C15 | C16 | C12 | 120.4° | 118.3° |
| C16 | C15 | C14 | 117.0° | 119.3° |
| C15 | C16 | H19 | 119.8° | 120.8° |
| C16 | C12 | C11 | 116.8° | 120.6° |
| C16 | C12 | C13 | 117.9° | 118.9° |
| C12 | C16 | H19 | 119.8° | 120.8° |
| C12 | C11 | O | 121.4° | 120.0° |
| C11 | C12 | C13 | 125.3° | 120.5° |
| C15 | C14 | N3 | 124.4° | 121.1° |
| C15 | C14 | H8 | 117.9° | 119.4° |
| C12 | C13 | N3 | 121.8° | 120.5° |
| C12 | C13 | C22 | 122.7° | 119.8° |
| F3 | C22 | C13 | 108.1° | 109.5° |
| F3 | C22 | F4 | 105.5° | 109.5° |
| F3 | C22 | H7 | 111.3° | 109.4° |
| C14 | N3 | C13 | 118.5° | 121.9° |
| N3 | C14 | H8 | 117.8° | 119.5° |
| N3 | C13 | C22 | 115.5° | 119.8° |
| C13 | C22 | F4 | 111.7° | 109.5° |
| C13 | C22 | H7 | 108.7° | 109.4° |
| F4 | C22 | H7 | 111.4° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H13 | C21 | H15 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.4° | 109.5° |
| H16 | C20 | H17 | 109.4° | 109.5° |
| H16 | C20 | H18 | 109.5° | 109.4° |
| H17 | C20 | H18 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C10 | F1 | F | 112.3° | 120.0° |
| F2 | C10 | F1 | C7 | 123.9° | 120.0° |
| F2 | C10 | F | C7 | 123.6° | 120.0° |
| F2 | C10 | C7 | C6 | 28.2° | 90.0° |
| F2 | C10 | C7 | C8 | 151.5° | 90.2° |
| F1 | C10 | F | C7 | 123.9° | 120.0° |
| F1 | C10 | C7 | C6 | 92.0° | 150.0° |
| F1 | C10 | C7 | C8 | 88.3° | 29.8° |
| F | C10 | C7 | C6 | 147.8° | 30.0° |
| F | C10 | C7 | C8 | 31.9° | 149.7° |
| C10 | C7 | C6 | C8 | 179.7° | 179.8° |
| C10 | C7 | C6 | C5 | 179.8° | 179.7° |
| C10 | C7 | C8 | C9 | 179.7° | 179.7° |
| C10 | C7 | C6 | H1 | 0.2° | 0.3° |
| C10 | C7 | C8 | H23 | 0.3° | 0.2° |
| C7 | C6 | C5 | H1 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C7 | C6 | C5 | H3 | 179.4° | 180.0° |
| C6 | C7 | C8 | H23 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C9 | H23 | 180.0° | 179.9° |
| C7 | C8 | C9 | C4 | 0.9° | 0.0° |
| C8 | C7 | C6 | H1 | 179.9° | 180.0° |
| C7 | C8 | C9 | H22 | 179.1° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 1.4° | 0.0° |
| C6 | C5 | C4 | C3 | 178.5° | 180.0° |
| C8 | C9 | C4 | C5 | 1.6° | 0.0° |
| C8 | C9 | C4 | H22 | 180.0° | 180.0° |
| C8 | C9 | C4 | C3 | 178.7° | 180.0° |
| C5 | C4 | C9 | C3 | 177.1° | 180.0° |
| C5 | C4 | C3 | N | 14.4° | 137.9° |
| C5 | C4 | C3 | C1 | 168.4° | 42.0° |
| C4 | C5 | C6 | H1 | 179.4° | 180.0° |
| C5 | C4 | C9 | H22 | 178.4° | 180.0° |
| C9 | C4 | C3 | N | 162.6° | 42.1° |
| C9 | C4 | C3 | C1 | 14.6° | 138.0° |
| C9 | C4 | C5 | H3 | 178.5° | 180.0° |
| C4 | C9 | C8 | H23 | 179.1° | 180.0° |
| C4 | C3 | N | C1 | 177.9° | 179.9° |
| C4 | C3 | N | C | 178.7° | 179.9° |
| C4 | C3 | C1 | C2 | 2.2° | 0.1° |
| C4 | C3 | C1 | N1 | 178.4° | 179.8° |
| C3 | C4 | C5 | H3 | 1.4° | 0.1° |
| C3 | C4 | C9 | H22 | 1.3° | 0.1° |
| C20 | C19 | C21 | C18 | 123.6° | 120.0° |
| C20 | C19 | C21 | H12 | 118.5° | 120.0° |
| C20 | C19 | C18 | H12 | 117.8° | 120.1° |
| C20 | C19 | C18 | O1 | 62.8° | 0.1° |
| C20 | C19 | C18 | N4 | 117.8° | 180.0° |
| C20 | C19 | C21 | H13 | 180.0° | 60.0° |
| C20 | C19 | C21 | H14 | 60.0° | 60.0° |
| C20 | C19 | C21 | H15 | 60.0° | 180.0° |
| C19 | C20 | H16 | H17 | 120.0° | 120.0° |
| C19 | C20 | H16 | H18 | 120.0° | 119.9° |
| C19 | C20 | H17 | H18 | 120.0° | 120.0° |
| C21 | C19 | C18 | H12 | 117.8° | 120.0° |
| C21 | C19 | C18 | O1 | 61.5° | 120.0° |
| C21 | C19 | C18 | N4 | 117.8° | 60.1° |
| C19 | C21 | H13 | H14 | 120.0° | 120.0° |
| C19 | C21 | H13 | H15 | 120.0° | 120.0° |
| C19 | C21 | H14 | H15 | 120.0° | 120.0° |
| C21 | C19 | C20 | H16 | 180.0° | 180.0° |
| C21 | C19 | C20 | H17 | 60.0° | 60.0° |
| C21 | C19 | C20 | H18 | 60.0° | 60.1° |
| C19 | C18 | O1 | N4 | 179.3° | 179.9° |
| C19 | C18 | N4 | C17 | 168.1° | 180.0° |
| C19 | C18 | N4 | H11 | 11.9° | 0.1° |
| C18 | C19 | C21 | H13 | 56.4° | 60.0° |
| C18 | C19 | C21 | H14 | 63.7° | 180.0° |
| C18 | C19 | C21 | H15 | 176.4° | 60.0° |
| C18 | C19 | C20 | H16 | 56.5° | 60.0° |
| C18 | C19 | C20 | H17 | 176.5° | 180.0° |
| C18 | C19 | C20 | H18 | 63.5° | 59.9° |
| N | C3 | C1 | C2 | 179.7° | 180.0° |
| N | C3 | C1 | N1 | 0.9° | 0.3° |
| C3 | N | C | N1 | 0.5° | 0.0° |
| C3 | N | C | N2 | 179.7° | 179.8° |
| C1 | C3 | N | C | 0.8° | 0.2° |
| C3 | C1 | C2 | N1 | 179.3° | 179.7° |
| C3 | C1 | N1 | C | 0.6° | 0.3° |
| C3 | C1 | N1 | H2 | 179.4° | 179.7° |
| C3 | C1 | C2 | H4 | 89.6° | 95.1° |
| C3 | C1 | C2 | H5 | 150.4° | 24.9° |
| C3 | C1 | C2 | H6 | 30.4° | 144.9° |
| N | C | N1 | C1 | 0.0° | 0.2° |
| N | C | N1 | N2 | 179.8° | 179.8° |
| N | C | N2 | C11 | 179.6° | 179.8° |
| N | C | N1 | H2 | 180.0° | 179.9° |
| N | C | N2 | H20 | 0.4° | 0.3° |
| O1 | C18 | N4 | C17 | 12.5° | 0.1° |
| O1 | C18 | N4 | H11 | 167.5° | 179.9° |
| O1 | C18 | C19 | H12 | 179.4° | 120.0° |
| C18 | N4 | C17 | H11 | 180.0° | 179.9° |
| C18 | N4 | C17 | C15 | 113.2° | 180.0° |
| C18 | N4 | C17 | H9 | 7.2° | 59.9° |
| C18 | N4 | C17 | H10 | 126.4° | 60.1° |
| N4 | C18 | C19 | H12 | 0.0° | 59.9° |
| C2 | C1 | N1 | C | 180.0° | 180.0° |
| C2 | C1 | N1 | H2 | 0.0° | 0.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C1 | N1 | C | H2 | 180.0° | 180.0° |
| C1 | N1 | C | N2 | 179.8° | 179.9° |
| N1 | C1 | C2 | H4 | 89.7° | 85.2° |
| N1 | C1 | C2 | H5 | 30.3° | 154.8° |
| N1 | C1 | C2 | H6 | 150.3° | 34.8° |
| N1 | C | N2 | C11 | 0.2° | 0.1° |
| N1 | C | N2 | H20 | 179.8° | 179.9° |
| C | N2 | C11 | H20 | 180.0° | 179.9° |
| C | N2 | C11 | C12 | 179.6° | 180.0° |
| C | N2 | C11 | O | 0.6° | 0.1° |
| N2 | C | N1 | H2 | 0.2° | 0.1° |
| N4 | C17 | C15 | H9 | 120.4° | 120.0° |
| N4 | C17 | C15 | H10 | 120.4° | 120.0° |
| N4 | C17 | C15 | C16 | 76.0° | 90.0° |
| N4 | C17 | C15 | C14 | 102.2° | 90.0° |
| N4 | C17 | H9 | H10 | 118.8° | 120.0° |
| N2 | C11 | C12 | C16 | 59.1° | 5.6° |
| N2 | C11 | C12 | O | 179.0° | 180.0° |
| N2 | C11 | C12 | C13 | 121.5° | 173.9° |
| C17 | C15 | C16 | C14 | 178.3° | 180.0° |
| C17 | C15 | C16 | C12 | 178.9° | 179.7° |
| C17 | C15 | C14 | N3 | 178.9° | 179.9° |
| C17 | C15 | C14 | H8 | 1.1° | 0.0° |
| C15 | C17 | H9 | H10 | 118.8° | 120.0° |
| C15 | C17 | N4 | H11 | 66.8° | 0.1° |
| C17 | C15 | C16 | H19 | 1.0° | 0.0° |
| C15 | C16 | C12 | H19 | 180.0° | 179.8° |
| C15 | C16 | C12 | C11 | 179.3° | 180.0° |
| C15 | C16 | C12 | C13 | 0.2° | 0.6° |
| C16 | C15 | C14 | N3 | 0.6° | 0.1° |
| C16 | C15 | C14 | H8 | 179.4° | 180.0° |
| C16 | C15 | C17 | H9 | 44.4° | 30.0° |
| C16 | C15 | C17 | H10 | 163.6° | 150.0° |
| C16 | C12 | C11 | C13 | 179.4° | 179.4° |
| C16 | C12 | C11 | O | 119.9° | 174.4° |
| C12 | C16 | C15 | C14 | 0.7° | 0.3° |
| C16 | C12 | C13 | N3 | 0.4° | 0.5° |
| C16 | C12 | C13 | C22 | 179.3° | 179.7° |
| C11 | C12 | C13 | N3 | 179.8° | 180.0° |
| C11 | C12 | C13 | C22 | 1.3° | 0.2° |
| C11 | C12 | C16 | H19 | 0.8° | 0.2° |
| C12 | C11 | N2 | H20 | 0.4° | 0.1° |
| O | C11 | C12 | C13 | 59.5° | 6.2° |
| O | C11 | N2 | H20 | 179.4° | 179.9° |
| C15 | C14 | N3 | H8 | 180.0° | 179.9° |
| C15 | C14 | N3 | C13 | 0.0° | 0.1° |
| C14 | C15 | C17 | H9 | 137.4° | 150.0° |
| C14 | C15 | C17 | H10 | 18.2° | 30.0° |
| C14 | C15 | C16 | H19 | 179.3° | 180.0° |
| C12 | C13 | C22 | F3 | 56.0° | 62.6° |
| C12 | C13 | N3 | C14 | 0.5° | 0.2° |
| C12 | C13 | N3 | C22 | 178.9° | 179.8° |
| C12 | C13 | C22 | F4 | 59.7° | 57.4° |
| C12 | C13 | C22 | H7 | 177.0° | 177.5° |
| C13 | C12 | C16 | H19 | 179.8° | 179.7° |
| F3 | C22 | C13 | N3 | 122.9° | 117.2° |
| F3 | C22 | C13 | F4 | 115.7° | 120.0° |
| F3 | C22 | C13 | H7 | 121.0° | 119.9° |
| F3 | C22 | F4 | H7 | 120.9° | 120.0° |
| C14 | N3 | C13 | C22 | 179.4° | 180.0° |
| N3 | C13 | C22 | F4 | 121.4° | 122.8° |
| N3 | C13 | C22 | H7 | 1.9° | 2.8° |
| C13 | N3 | C14 | H8 | 180.0° | 180.0° |
| C13 | C22 | F4 | H7 | 121.8° | 120.0° |
| H1 | C6 | C5 | H3 | 0.6° | 0.0° |
| H4 | C2 | H5 | H6 | 120.0° | 120.0° |
| H9 | C17 | N4 | H11 | 172.8° | 119.9° |
| H10 | C17 | N4 | H11 | 53.6° | 120.1° |
| H12 | C19 | C21 | H13 | 61.5° | NaN° |
| H12 | C19 | C21 | H14 | 178.5° | 60.0° |
| H12 | C19 | C21 | H15 | 58.5° | 60.0° |
| H12 | C19 | C20 | H16 | 61.5° | 60.0° |
| H12 | C19 | C20 | H17 | 58.5° | 59.9° |
| H12 | C19 | C20 | H18 | 178.6° | 180.0° |
| H13 | C21 | H14 | H15 | 120.0° | 120.0° |
| H16 | C20 | H17 | H18 | 120.0° | 120.0° |
| H22 | C9 | C8 | H23 | 0.9° | 0.1° |
