4UK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C6 | sing | 1.74Å | 1.74Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.48Å | 1.47Å | |
| C20 | C18 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.51Å | 1.52Å | |
| C2 | N | sing | 1.35Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.37Å | Aromatic |
| N | C | doub | 1.31Å | 1.35Å | Aromatic |
| C1 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | O1 | doub | 1.21Å | 1.23Å | |
| C17 | N3 | sing | 1.35Å | 1.34Å | |
| C | N1 | sing | 1.36Å | 1.32Å | Aromatic |
| C | N2 | sing | 1.39Å | 1.37Å | |
| N3 | C16 | sing | 1.47Å | 1.46Å | |
| N2 | C9 | sing | 1.35Å | 1.37Å | |
| C16 | C14 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.48Å | 1.50Å | |
| C9 | O | doub | 1.21Å | 1.23Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| F1 | C21 | sing | 1.40Å | 1.36Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C21 | sing | 1.51Å | 1.54Å | |
| C21 | F | sing | 1.40Å | 1.36Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C6 | C7 | 119.3° | 119.9° |
| CL | C6 | C5 | 119.4° | 119.9° |
| C7 | C6 | C5 | 121.3° | 120.2° |
| C6 | C7 | C8 | 119.2° | 120.1° |
| C6 | C7 | H1 | 120.4° | 120.0° |
| C6 | C5 | C4 | 119.2° | 120.2° |
| C6 | C5 | H4 | 120.4° | 120.0° |
| C7 | C8 | C3 | 120.8° | 119.9° |
| C8 | C7 | H1 | 120.4° | 119.9° |
| C7 | C8 | H22 | 119.6° | 120.1° |
| C5 | C4 | C3 | 120.8° | 119.9° |
| C4 | C5 | H4 | 120.4° | 119.9° |
| C5 | C4 | H5 | 119.6° | 120.1° |
| C8 | C3 | C4 | 118.7° | 119.8° |
| C8 | C3 | C2 | 120.5° | 120.1° |
| C3 | C8 | H22 | 119.6° | 120.0° |
| C4 | C3 | C2 | 120.8° | 120.1° |
| C3 | C4 | H5 | 119.6° | 120.0° |
| C3 | C2 | N | 123.3° | 126.0° |
| C3 | C2 | C1 | 130.8° | 126.0° |
| C20 | C18 | C19 | 111.6° | 109.5° |
| C20 | C18 | C17 | 110.4° | 109.5° |
| C20 | C18 | H12 | 108.1° | 109.4° |
| C18 | C20 | H13 | 109.5° | 109.4° |
| C18 | C20 | H14 | 109.5° | 109.5° |
| C18 | C20 | H15 | 109.5° | 109.5° |
| C19 | C18 | C17 | 110.4° | 109.5° |
| C19 | C18 | H12 | 108.1° | 109.5° |
| C18 | C19 | H16 | 109.5° | 109.5° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| C18 | C19 | H18 | 109.5° | 109.5° |
| C18 | C17 | O1 | 121.9° | 120.0° |
| C18 | C17 | N3 | 115.9° | 120.0° |
| C17 | C18 | H12 | 108.2° | 109.5° |
| N | C2 | C1 | 105.9° | 108.0° |
| C2 | N | C | 105.8° | 109.2° |
| C2 | C1 | N1 | 111.1° | 106.9° |
| C2 | C1 | H2 | 124.5° | 126.6° |
| N | C | N1 | 113.8° | 108.7° |
| N | C | N2 | 122.4° | 125.6° |
| C1 | N1 | C | 103.4° | 107.2° |
| N1 | C1 | H2 | 124.4° | 126.5° |
| C1 | N1 | H3 | 128.3° | 126.4° |
| O1 | C17 | N3 | 122.2° | 120.0° |
| C17 | N3 | C16 | 122.9° | 120.0° |
| C17 | N3 | H11 | 118.5° | 120.0° |
| N1 | C | N2 | 123.8° | 125.6° |
| C | N1 | H3 | 128.3° | 126.4° |
| C | N2 | C9 | 128.5° | 120.0° |
| C | N2 | H20 | 115.8° | 120.0° |
| N3 | C16 | C14 | 112.2° | 109.5° |
| N3 | C16 | H9 | 108.8° | 109.4° |
| N3 | C16 | H10 | 108.8° | 109.5° |
| C16 | N3 | H11 | 118.5° | 120.0° |
| N2 | C9 | C10 | 115.6° | 120.0° |
| N2 | C9 | O | 122.8° | 120.0° |
| C9 | N2 | H20 | 115.8° | 120.0° |
| C16 | C14 | C15 | 120.3° | 119.9° |
| C16 | C14 | C13 | 121.2° | 120.0° |
| C14 | C16 | H9 | 108.8° | 109.5° |
| C14 | C16 | H10 | 108.8° | 109.5° |
| C10 | C9 | O | 121.5° | 120.0° |
| C9 | C10 | C15 | 118.6° | 120.2° |
| C9 | C10 | C11 | 121.1° | 120.1° |
| C14 | C15 | C10 | 120.9° | 119.9° |
| C15 | C14 | C13 | 118.5° | 120.1° |
| C14 | C15 | H19 | 119.5° | 120.1° |
| C15 | C10 | C11 | 120.3° | 119.7° |
| C10 | C15 | H19 | 119.5° | 120.0° |
| C14 | C13 | C12 | 121.0° | 120.4° |
| C14 | C13 | H8 | 119.5° | 119.8° |
| C10 | C11 | C12 | 118.4° | 119.9° |
| C10 | C11 | C21 | 120.7° | 120.1° |
| F1 | C21 | C11 | 109.0° | 109.5° |
| F1 | C21 | F | 107.2° | 109.4° |
| F1 | C21 | H6 | 110.3° | 109.5° |
| C13 | C12 | C11 | 120.8° | 120.1° |
| C13 | C12 | H7 | 119.6° | 119.9° |
| C12 | C13 | H8 | 119.5° | 119.9° |
| C12 | C11 | C21 | 120.8° | 120.1° |
| C11 | C12 | H7 | 119.6° | 119.9° |
| C11 | C21 | F | 112.0° | 109.5° |
| C11 | C21 | H6 | 107.9° | 109.5° |
| F | C21 | H6 | 110.4° | 109.4° |
| H9 | C16 | H10 | 109.5° | 109.4° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H15 | 109.5° | 109.4° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H16 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C6 | C7 | C5 | 179.9° | 179.9° |
| CL | C6 | C7 | C8 | 179.9° | 180.0° |
| CL | C6 | C5 | C4 | 180.0° | 180.0° |
| CL | C6 | C7 | H1 | 0.0° | 0.3° |
| CL | C6 | C5 | H4 | 0.0° | 0.0° |
| C6 | C7 | C8 | H1 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C7 | C8 | C3 | 0.1° | 0.1° |
| C7 | C6 | C5 | H4 | 179.9° | 179.9° |
| C6 | C7 | C8 | H22 | 179.9° | 179.7° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C7 | H1 | 180.0° | 179.7° |
| C6 | C5 | C4 | H5 | 179.9° | 180.0° |
| C7 | C8 | C3 | H22 | 180.0° | 179.8° |
| C7 | C8 | C3 | C4 | 0.1° | 0.0° |
| C7 | C8 | C3 | C2 | 179.8° | 180.0° |
| C5 | C4 | C3 | C8 | 0.0° | 0.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 179.9° | 180.0° |
| C8 | C3 | C4 | C2 | 179.9° | 180.0° |
| C8 | C3 | C2 | N | 4.1° | 180.0° |
| C8 | C3 | C2 | C1 | 175.5° | 0.0° |
| C3 | C8 | C7 | H1 | 179.9° | 179.7° |
| C8 | C3 | C4 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | N | 176.1° | 0.0° |
| C4 | C3 | C2 | C1 | 4.4° | 180.0° |
| C3 | C4 | C5 | H4 | 179.9° | 179.9° |
| C4 | C3 | C8 | H22 | 179.9° | 179.7° |
| C3 | C2 | N | C1 | 179.7° | 180.0° |
| C3 | C2 | N | C | 179.9° | 179.7° |
| C3 | C2 | C1 | N1 | 179.8° | 180.0° |
| C3 | C2 | C1 | H2 | 0.2° | 0.2° |
| C2 | C3 | C4 | H5 | 0.1° | 0.0° |
| C2 | C3 | C8 | H22 | 0.2° | 0.3° |
| C20 | C18 | C19 | C17 | 123.2° | 120.0° |
| C20 | C18 | C19 | H12 | 118.7° | 119.9° |
| C20 | C18 | C17 | H12 | 118.1° | 120.0° |
| C20 | C18 | C17 | O1 | 62.7° | 0.0° |
| C20 | C18 | C17 | N3 | 117.8° | 180.0° |
| C18 | C20 | H13 | H14 | 120.0° | 120.0° |
| C18 | C20 | H13 | H15 | 120.0° | 119.9° |
| C18 | C20 | H14 | H15 | 120.0° | 120.1° |
| C20 | C18 | C19 | H16 | 180.0° | 179.9° |
| C20 | C18 | C19 | H17 | 60.0° | 59.9° |
| C20 | C18 | C19 | H18 | 60.0° | 60.0° |
| C19 | C18 | C17 | H12 | 118.1° | 120.0° |
| C19 | C18 | C17 | O1 | 61.2° | 120.0° |
| C19 | C18 | C17 | N3 | 118.4° | 60.0° |
| C19 | C18 | C20 | H13 | 180.0° | 60.0° |
| C19 | C18 | C20 | H14 | 60.0° | 59.9° |
| C19 | C18 | C20 | H15 | 60.0° | 180.0° |
| C18 | C19 | H16 | H17 | 120.0° | 120.0° |
| C18 | C19 | H16 | H18 | 120.0° | 120.0° |
| C18 | C19 | H17 | H18 | 120.0° | 120.0° |
| C18 | C17 | O1 | N3 | 179.5° | 180.0° |
| C18 | C17 | N3 | C16 | 171.0° | 179.9° |
| C18 | C17 | N3 | H11 | 9.0° | 0.0° |
| C17 | C18 | C20 | H13 | 56.8° | 60.0° |
| C17 | C18 | C20 | H14 | 176.8° | 180.0° |
| C17 | C18 | C20 | H15 | 63.2° | 59.9° |
| C17 | C18 | C19 | H16 | 56.8° | 60.0° |
| C17 | C18 | C19 | H17 | 63.2° | 180.0° |
| C17 | C18 | C19 | H18 | 176.8° | 60.0° |
| N | C2 | C1 | N1 | 0.2° | 0.0° |
| C2 | N | C | N1 | 0.2° | 0.4° |
| C2 | N | C | N2 | 179.9° | 179.9° |
| N | C2 | C1 | H2 | 179.8° | 179.8° |
| C1 | C2 | N | C | 0.2° | 0.3° |
| C2 | C1 | N1 | H2 | 180.0° | 179.8° |
| C2 | C1 | N1 | C | 0.1° | 0.2° |
| C2 | C1 | N1 | H3 | 179.9° | 179.8° |
| N | C | N1 | C1 | 0.1° | 0.4° |
| N | C | N1 | N2 | 179.9° | 179.5° |
| N | C | N2 | C9 | 179.7° | 179.6° |
| N | C | N1 | H3 | 180.0° | 179.6° |
| N | C | N2 | H20 | 0.2° | 0.5° |
| C1 | N1 | C | H3 | 180.0° | 180.0° |
| C1 | N1 | C | N2 | 180.0° | 179.9° |
| O1 | C17 | N3 | C16 | 9.5° | 0.1° |
| O1 | C17 | N3 | H11 | 170.5° | 180.0° |
| O1 | C17 | C18 | H12 | 179.2° | 120.0° |
| C17 | N3 | C16 | H11 | 180.0° | 179.9° |
| C17 | N3 | C16 | C14 | 118.2° | 180.0° |
| C17 | N3 | C16 | H9 | 2.2° | 60.0° |
| C17 | N3 | C16 | H10 | 121.4° | 59.9° |
| N3 | C17 | C18 | H12 | 0.3° | 60.0° |
| N1 | C | N2 | C9 | 0.1° | 0.1° |
| C | N1 | C1 | H2 | 179.9° | 180.0° |
| N1 | C | N2 | H20 | 179.9° | 180.0° |
| C | N2 | C9 | H20 | 180.0° | 179.9° |
| C | N2 | C9 | C10 | 179.7° | 180.0° |
| C | N2 | C9 | O | 0.4° | 0.1° |
| N2 | C | N1 | H3 | 0.1° | 0.1° |
| N3 | C16 | C14 | H9 | 120.4° | 120.0° |
| N3 | C16 | C14 | H10 | 120.4° | 120.1° |
| N3 | C16 | C14 | C15 | 71.8° | 89.9° |
| N3 | C16 | C14 | C13 | 107.3° | 90.0° |
| N3 | C16 | H9 | H10 | 118.8° | 120.0° |
| N2 | C9 | C10 | O | 179.3° | 180.0° |
| N2 | C9 | C10 | C15 | 57.4° | 5.6° |
| N2 | C9 | C10 | C11 | 123.0° | 174.9° |
| C16 | C14 | C15 | C13 | 179.0° | 179.9° |
| C16 | C14 | C15 | C10 | 179.4° | 179.7° |
| C16 | C14 | C13 | C12 | 179.2° | 180.0° |
| C16 | C14 | C13 | H8 | 0.7° | 0.1° |
| C14 | C16 | H9 | H10 | 118.8° | 120.0° |
| C14 | C16 | N3 | H11 | 61.8° | 0.0° |
| C16 | C14 | C15 | H19 | 0.6° | 0.1° |
| C9 | C10 | C15 | C14 | 179.5° | 180.0° |
| C9 | C10 | C15 | C11 | 179.6° | 179.4° |
| C9 | C10 | C11 | C12 | 179.8° | 180.0° |
| C9 | C10 | C11 | C21 | 0.6° | 0.3° |
| C9 | C10 | C15 | H19 | 0.6° | 0.2° |
| C10 | C9 | N2 | H20 | 0.3° | 0.1° |
| O | C9 | C10 | C15 | 121.9° | 174.4° |
| O | C9 | C10 | C11 | 57.7° | 5.0° |
| O | C9 | N2 | H20 | 179.6° | 180.0° |
| C14 | C15 | C10 | H19 | 180.0° | 179.8° |
| C14 | C15 | C10 | C11 | 0.1° | 0.6° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H8 | 179.8° | 180.0° |
| C15 | C14 | C16 | H9 | 48.6° | 30.1° |
| C15 | C14 | C16 | H10 | 167.8° | 150.0° |
| C10 | C15 | C14 | C13 | 0.3° | 0.3° |
| C15 | C10 | C11 | C12 | 0.2° | 0.6° |
| C15 | C10 | C11 | C21 | 179.8° | 179.7° |
| C14 | C13 | C12 | H8 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H7 | 179.9° | 180.0° |
| C13 | C14 | C16 | H9 | 132.3° | 150.0° |
| C13 | C14 | C16 | H10 | 13.2° | 30.0° |
| C13 | C14 | C15 | H19 | 179.6° | 180.0° |
| C10 | C11 | C21 | F1 | 89.5° | 62.5° |
| C10 | C11 | C12 | C13 | 0.3° | 0.3° |
| C10 | C11 | C12 | C21 | 179.6° | 179.7° |
| C10 | C11 | C21 | F | 152.0° | 57.5° |
| C10 | C11 | C21 | H6 | 30.4° | 177.4° |
| C10 | C11 | C12 | H7 | 179.7° | 179.7° |
| C11 | C10 | C15 | H19 | 179.8° | 179.7° |
| F1 | C21 | C11 | C12 | 90.1° | 117.8° |
| F1 | C21 | C11 | F | 118.5° | 120.0° |
| F1 | C21 | C11 | H6 | 119.9° | 120.1° |
| F1 | C21 | F | H6 | 120.2° | 120.0° |
| C13 | C12 | C11 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | C21 | 179.9° | 180.0° |
| C12 | C11 | C21 | F | 28.4° | 122.2° |
| C12 | C11 | C21 | H6 | 150.1° | 2.2° |
| C11 | C12 | C13 | H8 | 179.9° | 179.9° |
| C11 | C21 | F | H6 | 120.3° | 120.0° |
| C21 | C11 | C12 | H7 | 0.1° | 0.0° |
| H1 | C7 | C8 | H22 | 0.1° | 0.0° |
| H2 | C1 | N1 | H3 | 0.1° | 0.0° |
| H4 | C5 | C4 | H5 | 0.1° | 0.0° |
| H7 | C12 | C13 | H8 | 0.1° | 0.0° |
| H9 | C16 | N3 | H11 | 177.8° | 120.0° |
| H10 | C16 | N3 | H11 | 58.6° | 120.0° |
| H12 | C18 | C20 | H13 | 61.3° | 180.0° |
| H12 | C18 | C20 | H14 | 58.7° | 60.0° |
| H12 | C18 | C20 | H15 | 178.7° | 60.1° |
| H12 | C18 | C19 | H16 | 61.3° | 60.0° |
| H12 | C18 | C19 | H17 | 178.7° | 60.0° |
| H12 | C18 | C19 | H18 | 58.7° | 180.0° |
| H13 | C20 | H14 | H15 | 120.0° | 120.0° |
| H16 | C19 | H17 | H18 | 120.0° | 120.0° |
