0VQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F45 | C44 | sing | 1.40Å | 1.32Å | |
F46 | C44 | sing | 1.40Å | 1.34Å | |
F41 | C40 | sing | 1.40Å | 1.32Å | |
C44 | F47 | sing | 1.40Å | 1.33Å | |
C44 | C38 | sing | 1.53Å | 1.59Å | |
F43 | C40 | sing | 1.40Å | 1.33Å | |
C40 | C38 | sing | 1.53Å | 1.58Å | |
C40 | F42 | sing | 1.40Å | 1.32Å | |
C38 | O39 | sing | 1.43Å | 1.44Å | |
C38 | C37 | sing | 1.51Å | 1.54Å | |
C37 | C35 | doub | 1.33Å | 1.34Å | |
C35 | C34 | sing | 1.46Å | 1.45Å | |
C34 | C26 | doub | 1.35Å | 1.38Å | |
C10 | C5 | sing | 1.51Å | 1.57Å | |
C10 | C11 | sing | 1.53Å | 1.63Å | |
C6 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
C6 | C1 | sing | 1.38Å | 1.42Å | Aromatic |
C26 | C18 | sing | 1.47Å | 1.52Å | |
C26 | C27 | sing | 1.51Å | 1.53Å | |
C5 | C4 | sing | 1.38Å | 1.49Å | Aromatic |
C1 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
C17 | C18 | doub | 1.40Å | 1.43Å | Aromatic |
C17 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
O53 | C52 | sing | 1.43Å | 1.41Å | |
C2 | C52 | sing | 1.51Å | 1.54Å | |
C2 | C3 | sing | 1.38Å | 1.48Å | Aromatic |
C4 | C3 | doub | 1.38Å | 1.50Å | Aromatic |
C11 | C14 | sing | 1.51Å | 1.54Å | |
C3 | C48 | sing | 1.51Å | 1.52Å | |
C18 | C19 | sing | 1.40Å | 1.51Å | Aromatic |
C28 | C27 | sing | 1.53Å | 1.54Å | |
C14 | C21 | doub | 1.38Å | 1.45Å | Aromatic |
C48 | O49 | sing | 1.43Å | 1.41Å | |
C19 | C20 | doub | 1.38Å | 1.48Å | Aromatic |
C21 | C20 | sing | 1.38Å | 1.44Å | Aromatic |
C10 | H1 | sing | 1.09Å | 1.10Å | |
C10 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H5 | sing | 1.08Å | 1.08Å | |
C27 | H6 | sing | 1.09Å | 1.10Å | |
C27 | H7 | sing | 1.09Å | 1.10Å | |
C28 | H8 | sing | 1.09Å | 1.10Å | |
C28 | H9 | sing | 1.09Å | 1.10Å | |
C28 | H10 | sing | 1.09Å | 1.10Å | |
C34 | H11 | sing | 1.08Å | 1.08Å | |
C35 | H12 | sing | 1.08Å | 1.08Å | |
C37 | H13 | sing | 1.08Å | 1.08Å | |
O39 | H14 | sing | 0.97Å | 0.95Å | |
C17 | H15 | sing | 1.08Å | 1.08Å | |
C19 | H16 | sing | 1.08Å | 1.08Å | |
C20 | H17 | sing | 1.08Å | 1.08Å | |
C21 | H18 | sing | 1.08Å | 1.08Å | |
C11 | H19 | sing | 1.09Å | 1.10Å | |
C11 | H20 | sing | 1.09Å | 1.10Å | |
C48 | H21 | sing | 1.09Å | 1.10Å | |
C48 | H22 | sing | 1.09Å | 1.10Å | |
O49 | H23 | sing | 0.97Å | 0.95Å | |
C52 | H24 | sing | 1.09Å | 1.10Å | |
C52 | H25 | sing | 1.09Å | 1.10Å | |
O53 | H26 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F45 | C44 | F46 | 106.7° | 109.5° |
F45 | C44 | F47 | 107.8° | 109.5° |
F45 | C44 | C38 | 111.9° | 109.4° |
F46 | C44 | F47 | 107.2° | 109.5° |
F46 | C44 | C38 | 111.5° | 109.5° |
F41 | C40 | F43 | 107.5° | 109.5° |
F41 | C40 | C38 | 112.0° | 109.4° |
F41 | C40 | F42 | 107.3° | 109.5° |
F47 | C44 | C38 | 111.4° | 109.5° |
C44 | C38 | C40 | 113.7° | 109.5° |
C44 | C38 | O39 | 107.0° | 109.4° |
C44 | C38 | C37 | 107.5° | 109.5° |
F43 | C40 | C38 | 112.6° | 109.5° |
F43 | C40 | F42 | 107.3° | 109.5° |
C38 | C40 | F42 | 109.9° | 109.5° |
C40 | C38 | O39 | 108.5° | 109.5° |
C40 | C38 | C37 | 109.4° | 109.5° |
O39 | C38 | C37 | 110.8° | 109.4° |
C38 | O39 | H14 | 109.5° | 114.0° |
C38 | C37 | C35 | 128.3° | 120.0° |
C38 | C37 | H13 | 115.8° | 120.0° |
C37 | C35 | C34 | 121.0° | 120.0° |
C37 | C35 | H12 | 119.5° | 120.0° |
C35 | C37 | H13 | 115.9° | 120.0° |
C35 | C34 | C26 | 129.0° | 120.0° |
C35 | C34 | H11 | 115.5° | 120.0° |
C34 | C35 | H12 | 119.5° | 120.0° |
C34 | C26 | C18 | 127.5° | 120.1° |
C34 | C26 | C27 | 129.8° | 120.0° |
C26 | C34 | H11 | 115.5° | 120.0° |
C5 | C10 | C11 | 126.6° | 109.5° |
C10 | C5 | C6 | 115.6° | 120.0° |
C10 | C5 | C4 | 127.4° | 120.0° |
C5 | C10 | H1 | 105.0° | 109.5° |
C5 | C10 | H2 | 105.0° | 109.4° |
C10 | C11 | C14 | 122.2° | 109.5° |
C11 | C10 | H1 | 105.0° | 109.5° |
C11 | C10 | H2 | 105.1° | 109.4° |
C10 | C11 | H19 | 106.2° | 109.5° |
C10 | C11 | H20 | 106.2° | 109.4° |
C5 | C6 | C1 | 121.7° | 120.0° |
C6 | C5 | C4 | 117.0° | 120.0° |
C5 | C6 | H5 | 119.2° | 120.0° |
C6 | C1 | C2 | 121.5° | 119.9° |
C6 | C1 | H3 | 119.3° | 120.1° |
C1 | C6 | H5 | 119.2° | 120.0° |
C18 | C26 | C27 | 102.7° | 120.0° |
C26 | C18 | C17 | 115.8° | 120.1° |
C26 | C18 | C19 | 126.1° | 120.2° |
C26 | C27 | C28 | 125.4° | 109.5° |
C26 | C27 | H6 | 105.4° | 109.5° |
C26 | C27 | H7 | 105.4° | 109.5° |
C5 | C4 | C3 | 123.7° | 120.0° |
C5 | C4 | H4 | 118.1° | 120.0° |
C1 | C2 | C52 | 115.7° | 120.0° |
C1 | C2 | C3 | 122.5° | 120.1° |
C2 | C1 | H3 | 119.2° | 120.0° |
C18 | C17 | C14 | 118.6° | 119.8° |
C17 | C18 | C19 | 118.1° | 119.7° |
C18 | C17 | H15 | 120.7° | 120.1° |
C17 | C14 | C11 | 124.4° | 120.0° |
C17 | C14 | C21 | 124.2° | 120.1° |
C14 | C17 | H15 | 120.7° | 120.1° |
O53 | C52 | C2 | 113.6° | 109.4° |
O53 | C52 | H24 | 108.4° | 109.4° |
O53 | C52 | H25 | 108.4° | 109.4° |
C52 | O53 | H26 | 109.5° | 114.0° |
C52 | C2 | C3 | 121.9° | 120.0° |
C2 | C52 | H24 | 108.4° | 109.5° |
C2 | C52 | H25 | 108.4° | 109.5° |
C2 | C3 | C4 | 113.6° | 120.0° |
C2 | C3 | C48 | 122.9° | 120.0° |
C4 | C3 | C48 | 123.5° | 120.0° |
C3 | C4 | H4 | 118.1° | 120.0° |
C11 | C14 | C21 | 111.4° | 119.9° |
C14 | C11 | H19 | 106.2° | 109.5° |
C14 | C11 | H20 | 106.2° | 109.5° |
C3 | C48 | O49 | 109.2° | 109.5° |
C3 | C48 | H21 | 109.5° | 109.5° |
C3 | C48 | H22 | 109.6° | 109.4° |
C18 | C19 | C20 | 123.1° | 119.8° |
C18 | C19 | H16 | 118.5° | 120.1° |
C28 | C27 | H6 | 105.4° | 109.5° |
C28 | C27 | H7 | 105.4° | 109.5° |
C27 | C28 | H8 | 109.5° | 109.5° |
C27 | C28 | H9 | 109.5° | 109.5° |
C27 | C28 | H10 | 109.5° | 109.5° |
C14 | C21 | C20 | 121.6° | 120.3° |
C14 | C21 | H18 | 119.2° | 119.8° |
O49 | C48 | H21 | 109.5° | 109.5° |
O49 | C48 | H22 | 109.5° | 109.5° |
C48 | O49 | H23 | 109.5° | 114.0° |
C19 | C20 | C21 | 114.5° | 120.2° |
C20 | C19 | H16 | 118.5° | 120.1° |
C19 | C20 | H17 | 122.7° | 119.9° |
C21 | C20 | H17 | 122.8° | 119.9° |
C20 | C21 | H18 | 119.2° | 119.9° |
H1 | C10 | H2 | 109.5° | 109.5° |
H6 | C27 | H7 | 109.4° | 109.4° |
H8 | C28 | H9 | 109.4° | 109.4° |
H8 | C28 | H10 | 109.5° | 109.4° |
H9 | C28 | H10 | 109.5° | 109.4° |
H19 | C11 | H20 | 109.5° | 109.5° |
H21 | C48 | H22 | 109.5° | 109.4° |
H24 | C52 | H25 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F45 | C44 | F46 | F47 | 115.3° | 120.0° |
F45 | C44 | F46 | C38 | 122.5° | 119.9° |
F45 | C44 | F47 | C38 | 123.2° | 120.0° |
F45 | C44 | C38 | C40 | 58.9° | 60.0° |
F45 | C44 | C38 | O39 | 60.8° | 179.9° |
F45 | C44 | C38 | C37 | 179.9° | 60.0° |
F46 | C44 | F47 | C38 | 122.2° | 120.0° |
F46 | C44 | C38 | C40 | 60.5° | 180.0° |
F46 | C44 | C38 | O39 | 179.7° | 60.0° |
F46 | C44 | C38 | C37 | 60.7° | 59.9° |
F41 | C40 | C38 | C44 | 60.3° | 60.0° |
F41 | C40 | F43 | C38 | 123.8° | 120.0° |
F41 | C40 | F43 | F42 | 115.1° | 120.0° |
F41 | C40 | C38 | F42 | 119.2° | 120.0° |
F41 | C40 | C38 | O39 | 58.6° | 60.0° |
F41 | C40 | C38 | C37 | 179.5° | 180.0° |
F47 | C44 | C38 | C40 | 179.7° | 60.0° |
F47 | C44 | C38 | O39 | 60.0° | 60.1° |
F47 | C44 | C38 | C37 | 59.1° | 180.0° |
C44 | C38 | C40 | F43 | 61.0° | 60.0° |
C44 | C38 | C40 | O39 | 118.9° | 120.0° |
C44 | C38 | C40 | C37 | 120.1° | 120.0° |
C44 | C38 | C40 | F42 | 179.5° | 180.0° |
C44 | C38 | O39 | C37 | 116.9° | 119.9° |
C44 | C38 | C37 | C35 | 117.0° | 120.0° |
C44 | C38 | C37 | H13 | 63.0° | 60.0° |
C44 | C38 | O39 | H14 | 180.0° | 60.0° |
F43 | C40 | C38 | F42 | 119.5° | 120.0° |
F43 | C40 | C38 | O39 | 179.8° | 180.0° |
F43 | C40 | C38 | C37 | 59.2° | 60.0° |
C40 | C38 | O39 | C37 | 120.1° | 120.0° |
C40 | C38 | C37 | C35 | 119.2° | 120.0° |
C40 | C38 | C37 | H13 | 60.8° | 60.0° |
C40 | C38 | O39 | H14 | 57.0° | 180.0° |
F42 | C40 | C38 | O39 | 60.6° | 59.9° |
F42 | C40 | C38 | C37 | 60.3° | 60.0° |
O39 | C38 | C37 | C35 | 0.4° | 0.1° |
O39 | C38 | C37 | H13 | 179.6° | 180.0° |
C38 | C37 | C35 | H13 | 180.0° | 180.0° |
C38 | C37 | C35 | C34 | 164.8° | 180.0° |
C38 | C37 | C35 | H12 | 15.2° | 0.0° |
C37 | C38 | O39 | H14 | 63.1° | 60.0° |
C37 | C35 | C34 | H12 | 180.0° | 180.0° |
C37 | C35 | C34 | C26 | 179.9° | 180.0° |
C37 | C35 | C34 | H11 | 0.1° | 0.0° |
C35 | C34 | C26 | H11 | 180.0° | 180.0° |
C35 | C34 | C26 | C18 | 179.7° | 180.0° |
C35 | C34 | C26 | C27 | 0.0° | 0.0° |
C34 | C35 | C37 | H13 | 15.2° | 0.0° |
C34 | C26 | C18 | C27 | 179.8° | 180.0° |
C34 | C26 | C18 | C17 | 59.9° | 64.9° |
C34 | C26 | C18 | C19 | 120.1° | 115.0° |
C34 | C26 | C27 | C28 | 71.9° | 95.0° |
C34 | C26 | C27 | H6 | 50.3° | 25.0° |
C34 | C26 | C27 | H7 | 166.0° | 145.0° |
C26 | C34 | C35 | H12 | 0.0° | 0.0° |
C5 | C10 | C11 | H1 | 122.3° | 120.0° |
C5 | C10 | C11 | H2 | 122.3° | 119.9° |
C10 | C5 | C6 | C4 | 179.5° | 179.5° |
C10 | C5 | C6 | C1 | 179.4° | 180.0° |
C10 | C5 | C4 | C3 | 179.3° | 179.7° |
C5 | C10 | C11 | C14 | 48.4° | 180.0° |
C5 | C10 | H1 | H2 | 112.3° | 120.0° |
C10 | C5 | C4 | H4 | 0.7° | 0.2° |
C10 | C5 | C6 | H5 | 0.6° | 0.6° |
C5 | C10 | C11 | H19 | 73.4° | 60.0° |
C5 | C10 | C11 | H20 | 170.1° | 60.0° |
C11 | C10 | C5 | C6 | 67.3° | 90.0° |
C11 | C10 | C5 | C4 | 113.3° | 90.6° |
C10 | C11 | C14 | C17 | 94.2° | 89.7° |
C10 | C11 | C14 | H19 | 121.7° | 120.1° |
C10 | C11 | C14 | H20 | 121.7° | 119.9° |
C10 | C11 | C14 | C21 | 85.6° | 90.0° |
C11 | C10 | H1 | H2 | 112.4° | 120.0° |
C10 | C11 | H19 | H20 | 114.3° | 120.0° |
C5 | C6 | C1 | H5 | 180.0° | 179.4° |
C5 | C6 | C1 | C2 | 0.2° | 0.5° |
C6 | C5 | C4 | C3 | 0.1° | 0.3° |
C6 | C5 | C10 | H1 | 170.5° | 150.0° |
C6 | C5 | C10 | H2 | 55.0° | 30.0° |
C5 | C6 | C1 | H3 | 179.9° | 179.7° |
C6 | C5 | C4 | H4 | 179.9° | 179.7° |
C1 | C6 | C5 | C4 | 0.1° | 0.5° |
C6 | C1 | C2 | H3 | 180.0° | 179.8° |
C6 | C1 | C2 | C52 | 179.4° | 179.7° |
C6 | C1 | C2 | C3 | 0.4° | 0.3° |
C26 | C18 | C17 | C19 | 180.0° | 179.9° |
C26 | C18 | C17 | C14 | 179.9° | 180.0° |
C18 | C26 | C27 | C28 | 107.9° | 85.0° |
C26 | C18 | C19 | C20 | 179.9° | 180.0° |
C18 | C26 | C27 | H6 | 129.9° | 155.0° |
C18 | C26 | C27 | H7 | 14.2° | 35.0° |
C18 | C26 | C34 | H11 | 0.2° | 0.0° |
C26 | C18 | C17 | H15 | 0.1° | 0.1° |
C26 | C18 | C19 | H16 | 0.1° | 0.1° |
C27 | C26 | C18 | C17 | 120.0° | 115.1° |
C27 | C26 | C18 | C19 | 60.1° | 65.0° |
C26 | C27 | C28 | H6 | 122.2° | 120.0° |
C26 | C27 | C28 | H7 | 122.2° | 120.0° |
C26 | C27 | H6 | H7 | 112.9° | 120.0° |
C26 | C27 | C28 | H8 | 180.0° | 180.0° |
C26 | C27 | C28 | H9 | 60.0° | 60.0° |
C26 | C27 | C28 | H10 | 60.0° | 60.0° |
C27 | C26 | C34 | H11 | 180.0° | 180.0° |
C5 | C4 | C3 | C2 | 0.1° | 0.0° |
C5 | C4 | C3 | H4 | 180.0° | 180.0° |
C5 | C4 | C3 | C48 | 179.7° | 180.0° |
C4 | C5 | C10 | H1 | 8.9° | 29.5° |
C4 | C5 | C10 | H2 | 124.4° | 149.5° |
C4 | C5 | C6 | H5 | 179.9° | 180.0° |
C1 | C2 | C52 | O53 | 0.3° | 0.0° |
C1 | C2 | C52 | C3 | 179.8° | 180.0° |
C1 | C2 | C3 | C4 | 0.4° | 0.0° |
C1 | C2 | C3 | C48 | 180.0° | 180.0° |
C2 | C1 | C6 | H5 | 179.9° | 180.0° |
C1 | C2 | C52 | H24 | 120.4° | 120.0° |
C1 | C2 | C52 | H25 | 120.9° | 120.0° |
C18 | C17 | C14 | H15 | 180.0° | 179.8° |
C18 | C17 | C14 | C11 | 179.8° | 179.8° |
C18 | C17 | C14 | C21 | 0.0° | 0.1° |
C17 | C18 | C19 | C20 | 0.1° | 0.1° |
C17 | C18 | C19 | H16 | 179.9° | 180.0° |
C17 | C14 | C11 | C21 | 179.8° | 179.7° |
C14 | C17 | C18 | C19 | 0.1° | 0.1° |
C17 | C14 | C21 | C20 | 0.1° | 0.0° |
C17 | C14 | C21 | H18 | 179.9° | 179.9° |
C17 | C14 | C11 | H19 | 144.1° | 150.3° |
C17 | C14 | C11 | H20 | 27.5° | 30.3° |
O53 | C52 | C2 | H24 | 120.6° | 120.0° |
O53 | C52 | C2 | H25 | 120.6° | 120.0° |
O53 | C52 | C2 | C3 | 179.6° | 180.0° |
O53 | C52 | H24 | H25 | 118.1° | 119.9° |
C52 | C2 | C3 | C4 | 179.5° | 180.0° |
C52 | C2 | C3 | C48 | 0.1° | 0.0° |
C52 | C2 | C1 | H3 | 0.6° | 0.0° |
C2 | C52 | H24 | H25 | 118.1° | 120.1° |
C2 | C52 | O53 | H26 | 180.0° | 180.0° |
C2 | C3 | C4 | C48 | 179.6° | 179.9° |
C2 | C3 | C48 | O49 | 76.0° | 180.0° |
C3 | C2 | C1 | H3 | 179.6° | 180.0° |
C2 | C3 | C4 | H4 | 179.9° | 180.0° |
C2 | C3 | C48 | H21 | 44.0° | 59.9° |
C2 | C3 | C48 | H22 | 164.0° | 60.0° |
C3 | C2 | C52 | H24 | 59.8° | 60.0° |
C3 | C2 | C52 | H25 | 58.9° | 60.0° |
C4 | C3 | C48 | O49 | 104.4° | 0.0° |
C4 | C3 | C48 | H21 | 135.6° | 120.0° |
C4 | C3 | C48 | H22 | 15.5° | 120.0° |
C11 | C14 | C21 | C20 | 179.8° | 179.7° |
C14 | C11 | C10 | H1 | 170.6° | 60.0° |
C14 | C11 | C10 | H2 | 73.9° | 60.1° |
C11 | C14 | C17 | H15 | 0.1° | 0.4° |
C11 | C14 | C21 | H18 | 0.2° | 0.2° |
C14 | C11 | H19 | H20 | 114.3° | 120.0° |
C3 | C48 | O49 | H21 | 119.9° | 120.0° |
C3 | C48 | O49 | H22 | 120.0° | 120.0° |
C48 | C3 | C4 | H4 | 0.3° | 0.1° |
C3 | C48 | H21 | H22 | 120.1° | 120.0° |
C3 | C48 | O49 | H23 | 180.0° | 180.0° |
C18 | C19 | C20 | H16 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 0.0° | 0.0° |
C19 | C18 | C17 | H15 | 179.9° | 180.0° |
C18 | C19 | C20 | H17 | 180.0° | 179.9° |
C28 | C27 | H6 | H7 | 112.8° | 120.0° |
C27 | C28 | H8 | H9 | 120.0° | 120.1° |
C27 | C28 | H8 | H10 | 120.0° | 120.0° |
C27 | C28 | H9 | H10 | 120.0° | 120.0° |
C14 | C21 | C20 | C19 | 0.0° | 0.0° |
C14 | C21 | C20 | H18 | 180.0° | 179.9° |
C21 | C14 | C17 | H15 | 180.0° | 179.9° |
C14 | C21 | C20 | H17 | 180.0° | 180.0° |
C21 | C14 | C11 | H19 | 36.1° | 30.0° |
C21 | C14 | C11 | H20 | 152.6° | 150.0° |
O49 | C48 | H21 | H22 | 120.1° | 120.0° |
C19 | C20 | C21 | H17 | 180.0° | 179.9° |
C19 | C20 | C21 | H18 | 179.9° | 180.0° |
C21 | C20 | C19 | H16 | 180.0° | 179.9° |
H1 | C10 | C11 | H19 | 48.9° | 180.0° |
H1 | C10 | C11 | H20 | 67.6° | 60.0° |
H2 | C10 | C11 | H19 | 164.3° | 59.9° |
H2 | C10 | C11 | H20 | 47.8° | 179.9° |
H3 | C1 | C6 | H5 | 0.1° | 0.3° |
H6 | C27 | C28 | H8 | 57.9° | 60.0° |
H6 | C27 | C28 | H9 | 177.8° | 180.0° |
H6 | C27 | C28 | H10 | 62.2° | 60.0° |
H7 | C27 | C28 | H8 | 57.8° | 60.0° |
H7 | C27 | C28 | H9 | 62.2° | 60.0° |
H7 | C27 | C28 | H10 | 177.8° | 180.0° |
H8 | C28 | H9 | H10 | 120.0° | 119.9° |
H11 | C34 | C35 | H12 | 179.9° | 180.0° |
H12 | C35 | C37 | H13 | 164.8° | 180.0° |
H16 | C19 | C20 | H17 | 0.0° | 0.0° |
H17 | C20 | C21 | H18 | 0.1° | 0.1° |
H21 | C48 | O49 | H23 | 60.0° | 60.0° |
H22 | C48 | O49 | H23 | 60.1° | 60.0° |
H24 | C52 | O53 | H26 | 59.3° | 60.0° |
H25 | C52 | O53 | H26 | 59.4° | 60.0° |