0SF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F1 | C21 | sing | 1.40Å | 1.34Å | |
F7 | C24 | sing | 1.40Å | 1.34Å | |
C21 | F2 | sing | 1.40Å | 1.34Å | |
C21 | C20 | sing | 1.53Å | 1.61Å | |
F5 | C24 | sing | 1.40Å | 1.34Å | |
C24 | F6 | sing | 1.40Å | 1.34Å | |
C24 | C23 | sing | 1.53Å | 1.58Å | |
F3 | C20 | sing | 1.40Å | 1.34Å | |
C20 | O2 | sing | 1.43Å | 1.40Å | |
C20 | F4 | sing | 1.40Å | 1.33Å | |
C22 | C23 | sing | 1.53Å | 1.55Å | |
C22 | N3 | sing | 1.46Å | 1.46Å | |
C23 | O3 | sing | 1.43Å | 1.38Å | |
N1 | C11 | doub | 1.32Å | 1.35Å | Aromatic |
N1 | C12 | sing | 1.32Å | 1.39Å | Aromatic |
O2 | C18 | sing | 1.36Å | 1.37Å | |
C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
N3 | C12 | sing | 1.38Å | 1.39Å | |
N3 | C13 | sing | 1.46Å | 1.47Å | |
C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | N2 | doub | 1.32Å | 1.38Å | Aromatic |
C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
C14 | C13 | sing | 1.51Å | 1.51Å | |
C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
N2 | C9 | sing | 1.33Å | 1.36Å | Aromatic |
C9 | O1 | sing | 1.35Å | 1.36Å | |
O1 | C5 | sing | 1.36Å | 1.38Å | |
C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C2 | C3 | sing | 1.51Å | 1.49Å | |
C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C3 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C8 | CL1 | sing | 1.74Å | 1.72Å | |
C1 | H2 | sing | 1.09Å | 1.10Å | |
C1 | H3 | sing | 1.09Å | 1.10Å | |
C1 | H4 | sing | 1.09Å | 1.10Å | |
C2 | H6 | sing | 1.09Å | 1.10Å | |
C2 | H5 | sing | 1.09Å | 1.10Å | |
C4 | H7 | sing | 1.08Å | 1.08Å | |
C6 | H8 | sing | 1.08Å | 1.08Å | |
C7 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C15 | H14 | sing | 1.08Å | 1.08Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
C17 | H16 | sing | 1.08Å | 1.08Å | |
C19 | H17 | sing | 1.08Å | 1.08Å | |
C21 | H18 | sing | 1.09Å | 1.10Å | |
C22 | H20 | sing | 1.09Å | 1.10Å | |
C22 | H19 | sing | 1.09Å | 1.10Å | |
C23 | H1 | sing | 1.09Å | 1.10Å | |
O3 | H21 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F1 | C21 | F2 | 104.6° | 109.5° |
F1 | C21 | C20 | 108.0° | 109.4° |
F1 | C21 | H18 | 113.0° | 109.5° |
F7 | C24 | F5 | 105.3° | 109.5° |
F7 | C24 | F6 | 105.9° | 109.5° |
F7 | C24 | C23 | 112.9° | 109.5° |
F2 | C21 | C20 | 109.1° | 109.5° |
F2 | C21 | H18 | 113.0° | 109.5° |
C21 | C20 | F3 | 111.0° | 109.5° |
C21 | C20 | O2 | 114.0° | 109.5° |
C21 | C20 | F4 | 112.8° | 109.4° |
C20 | C21 | H18 | 109.0° | 109.5° |
F5 | C24 | F6 | 105.6° | 109.5° |
F5 | C24 | C23 | 114.5° | 109.4° |
F6 | C24 | C23 | 112.0° | 109.5° |
C24 | C23 | C22 | 107.9° | 109.5° |
C24 | C23 | O3 | 108.4° | 109.5° |
C24 | C23 | H1 | 110.0° | 109.5° |
F3 | C20 | O2 | 103.6° | 109.5° |
F3 | C20 | F4 | 106.0° | 109.4° |
O2 | C20 | F4 | 108.7° | 109.5° |
C20 | O2 | C18 | 119.6° | 117.0° |
C23 | C22 | N3 | 110.1° | 109.5° |
C22 | C23 | O3 | 106.7° | 109.4° |
C23 | C22 | H20 | 109.3° | 109.4° |
C23 | C22 | H19 | 109.3° | 109.4° |
C22 | C23 | H1 | 110.5° | 109.5° |
C22 | N3 | C12 | 118.6° | 120.0° |
C22 | N3 | C13 | 118.7° | 120.0° |
N3 | C22 | H20 | 109.3° | 109.5° |
N3 | C22 | H19 | 109.3° | 109.5° |
O3 | C23 | H1 | 113.1° | 109.4° |
C23 | O3 | H21 | 109.5° | 114.0° |
C11 | N1 | C12 | 115.3° | 120.9° |
N1 | C11 | C10 | 124.1° | 119.3° |
N1 | C11 | H11 | 118.0° | 120.4° |
N1 | C12 | N3 | 117.1° | 119.2° |
N1 | C12 | N2 | 126.2° | 121.7° |
O2 | C18 | C17 | 126.1° | 120.0° |
O2 | C18 | C19 | 111.4° | 120.1° |
C11 | C10 | C9 | 115.6° | 118.5° |
C11 | C10 | H10 | 122.2° | 120.7° |
C10 | C11 | H11 | 118.0° | 120.3° |
C17 | C18 | C19 | 122.2° | 119.9° |
C18 | C17 | C16 | 117.9° | 119.9° |
C18 | C17 | H16 | 121.1° | 120.0° |
C18 | C19 | C14 | 118.8° | 120.0° |
C18 | C19 | H17 | 120.6° | 120.0° |
C12 | N3 | C13 | 121.8° | 120.0° |
N3 | C12 | N2 | 116.8° | 119.2° |
N3 | C13 | C14 | 112.0° | 109.5° |
N3 | C13 | H12 | 108.8° | 109.5° |
N3 | C13 | H13 | 108.8° | 109.5° |
C17 | C16 | C15 | 120.9° | 120.0° |
C17 | C16 | H15 | 119.5° | 120.0° |
C16 | C17 | H16 | 121.1° | 120.1° |
C19 | C14 | C15 | 119.8° | 120.0° |
C19 | C14 | C13 | 120.3° | 120.0° |
C14 | C19 | H17 | 120.6° | 120.0° |
C12 | N2 | C9 | 114.1° | 120.6° |
C16 | C15 | C14 | 120.3° | 120.2° |
C16 | C15 | H14 | 119.8° | 119.9° |
C15 | C16 | H15 | 119.5° | 120.0° |
C15 | C14 | C13 | 119.8° | 120.0° |
C14 | C15 | H14 | 119.8° | 119.9° |
C14 | C13 | H12 | 108.8° | 109.4° |
C14 | C13 | H13 | 108.8° | 109.5° |
C10 | C9 | N2 | 124.8° | 119.1° |
C10 | C9 | O1 | 115.7° | 120.5° |
C9 | C10 | H10 | 122.2° | 120.8° |
N2 | C9 | O1 | 119.5° | 120.5° |
C9 | O1 | C5 | 118.0° | 118.0° |
O1 | C5 | C4 | 121.3° | 120.1° |
O1 | C5 | C6 | 115.5° | 120.0° |
C5 | C4 | C3 | 118.7° | 120.0° |
C4 | C5 | C6 | 122.9° | 119.9° |
C5 | C4 | H7 | 120.6° | 120.0° |
C4 | C3 | C2 | 120.9° | 120.0° |
C4 | C3 | C8 | 118.3° | 120.0° |
C3 | C4 | H7 | 120.7° | 120.0° |
C1 | C2 | C3 | 109.4° | 109.5° |
C2 | C1 | H2 | 109.5° | 109.4° |
C2 | C1 | H3 | 109.5° | 109.5° |
C2 | C1 | H4 | 109.5° | 109.5° |
C1 | C2 | H6 | 109.5° | 109.4° |
C1 | C2 | H5 | 109.5° | 109.4° |
C2 | C3 | C8 | 120.8° | 120.0° |
C3 | C2 | H6 | 109.5° | 109.5° |
C3 | C2 | H5 | 109.5° | 109.5° |
C5 | C6 | C7 | 118.0° | 119.9° |
C5 | C6 | H8 | 121.0° | 120.0° |
C3 | C8 | C7 | 123.0° | 120.1° |
C3 | C8 | CL1 | 118.7° | 120.0° |
C6 | C7 | C8 | 119.1° | 120.0° |
C7 | C6 | H8 | 121.0° | 120.0° |
C6 | C7 | H9 | 120.4° | 120.0° |
C7 | C8 | CL1 | 118.3° | 119.9° |
C8 | C7 | H9 | 120.5° | 120.0° |
H2 | C1 | H3 | 109.4° | 109.4° |
H2 | C1 | H4 | 109.5° | 109.4° |
H3 | C1 | H4 | 109.5° | 109.5° |
H6 | C2 | H5 | 109.5° | 109.5° |
H12 | C13 | H13 | 109.5° | 109.5° |
H20 | C22 | H19 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F1 | C21 | F2 | C20 | 115.4° | 120.0° |
F1 | C21 | F2 | H18 | 123.2° | 120.0° |
F1 | C21 | C20 | H18 | 123.1° | 120.0° |
F1 | C21 | C20 | F3 | 6.4° | 60.0° |
F1 | C21 | C20 | O2 | 122.9° | 60.0° |
F1 | C21 | C20 | F4 | 112.5° | 180.0° |
F7 | C24 | F5 | F6 | 111.7° | 120.0° |
F7 | C24 | F5 | C23 | 124.6° | 120.0° |
F7 | C24 | F6 | C23 | 123.4° | 120.0° |
F7 | C24 | C23 | C22 | 65.3° | 180.0° |
F7 | C24 | C23 | O3 | 179.6° | 60.0° |
F7 | C24 | C23 | H1 | 55.4° | 60.0° |
F2 | C21 | C20 | H18 | 123.8° | 120.0° |
F2 | C21 | C20 | F3 | 119.5° | 60.0° |
F2 | C21 | C20 | O2 | 124.0° | 180.0° |
F2 | C21 | C20 | F4 | 0.6° | 60.0° |
C21 | C20 | F3 | O2 | 122.7° | 120.0° |
C21 | C20 | F3 | F4 | 122.9° | 119.9° |
C21 | C20 | O2 | F4 | 126.8° | 120.0° |
C21 | C20 | O2 | C18 | 51.6° | 180.0° |
F5 | C24 | F6 | C23 | 125.3° | 120.0° |
F5 | C24 | C23 | C22 | 55.2° | 60.0° |
F5 | C24 | C23 | O3 | 59.9° | 60.0° |
F5 | C24 | C23 | H1 | 175.9° | 180.0° |
F6 | C24 | C23 | C22 | 175.4° | 60.0° |
F6 | C24 | C23 | O3 | 60.3° | 180.0° |
F6 | C24 | C23 | H1 | 63.9° | 60.0° |
C24 | C23 | C22 | O3 | 116.3° | 120.0° |
C24 | C23 | C22 | H1 | 120.4° | 120.1° |
C24 | C23 | C22 | N3 | 175.9° | 175.0° |
C24 | C23 | O3 | H1 | 122.3° | 120.0° |
C24 | C23 | C22 | H20 | 55.8° | 65.0° |
C24 | C23 | C22 | H19 | 64.1° | 55.0° |
C24 | C23 | O3 | H21 | 180.0° | 60.0° |
F3 | C20 | O2 | F4 | 112.4° | 120.0° |
F3 | C20 | O2 | C18 | 172.3° | 60.0° |
F3 | C20 | C21 | H18 | 116.8° | 180.0° |
C20 | O2 | C18 | C17 | 25.2° | 0.1° |
C20 | O2 | C18 | C19 | 160.0° | 179.8° |
O2 | C20 | C21 | H18 | 0.3° | 60.0° |
F4 | C20 | O2 | C18 | 75.3° | 60.0° |
F4 | C20 | C21 | H18 | 124.4° | 60.0° |
C23 | C22 | N3 | H20 | 120.1° | 120.0° |
C23 | C22 | N3 | H19 | 120.1° | 120.0° |
C22 | C23 | O3 | H1 | 121.7° | 119.9° |
C23 | C22 | N3 | C12 | 68.8° | 90.0° |
C23 | C22 | N3 | C13 | 100.9° | 90.0° |
C23 | C22 | H20 | H19 | 119.7° | 119.9° |
C22 | C23 | O3 | H21 | 64.1° | 60.1° |
N3 | C22 | C23 | O3 | 67.9° | 65.0° |
C22 | N3 | C12 | N1 | 9.0° | 5.3° |
C22 | N3 | C12 | C13 | 169.4° | 180.0° |
C22 | N3 | C12 | N2 | 172.3° | 174.4° |
C22 | N3 | C13 | C14 | 95.0° | 93.3° |
C22 | N3 | C13 | H12 | 25.4° | 26.6° |
C22 | N3 | C13 | H13 | 144.7° | 146.7° |
N3 | C22 | H20 | H19 | 119.7° | 120.0° |
N3 | C22 | C23 | H1 | 55.5° | 54.9° |
O3 | C23 | C22 | H20 | 172.0° | 55.0° |
O3 | C23 | C22 | H19 | 52.2° | 175.0° |
N1 | C11 | C10 | H11 | 180.0° | 180.0° |
C11 | N1 | C12 | N3 | 177.3° | 180.0° |
C11 | N1 | C12 | N2 | 1.3° | 0.3° |
N1 | C11 | C10 | C9 | 0.5° | 0.0° |
N1 | C11 | C10 | H10 | 179.5° | 180.0° |
C12 | N1 | C11 | C10 | 1.2° | 0.0° |
N1 | C12 | N3 | N2 | 178.7° | 179.8° |
N1 | C12 | N3 | C13 | 178.3° | 174.6° |
N1 | C12 | N2 | C9 | 0.6° | 0.5° |
C12 | N1 | C11 | H11 | 178.8° | 180.0° |
O2 | C18 | C17 | C19 | 174.3° | 179.7° |
O2 | C18 | C17 | C16 | 174.4° | 180.0° |
O2 | C18 | C19 | C14 | 172.7° | 179.7° |
O2 | C18 | C17 | H16 | 5.6° | 0.1° |
O2 | C18 | C19 | H17 | 7.3° | 0.3° |
C11 | C10 | C9 | H10 | 180.0° | 179.9° |
C11 | C10 | C9 | N2 | 0.3° | 0.2° |
C11 | C10 | C9 | O1 | 177.4° | 180.0° |
C18 | C17 | C16 | H16 | 180.0° | 179.9° |
C17 | C18 | C19 | C14 | 2.3° | 0.6° |
C18 | C17 | C16 | C15 | 1.6° | 0.0° |
C18 | C17 | C16 | H15 | 178.3° | 180.0° |
C17 | C18 | C19 | H17 | 177.7° | 180.0° |
C19 | C18 | C17 | C16 | 0.2° | 0.3° |
C18 | C19 | C14 | H17 | 180.0° | 179.4° |
C18 | C19 | C14 | C15 | 3.3° | 0.6° |
C18 | C19 | C14 | C13 | 172.9° | 179.7° |
C19 | C18 | C17 | H16 | 179.8° | 179.7° |
C12 | N3 | C13 | C14 | 95.7° | 86.6° |
N3 | C12 | N2 | C9 | 177.9° | 179.7° |
C12 | N3 | C13 | H12 | 143.9° | 153.4° |
C12 | N3 | C13 | H13 | 24.7° | 33.4° |
C12 | N3 | C22 | H20 | 51.3° | 150.0° |
C12 | N3 | C22 | H19 | 171.2° | 30.0° |
N3 | C13 | C14 | C19 | 40.4° | 86.4° |
C13 | N3 | C12 | N2 | 2.9° | 5.6° |
N3 | C13 | C14 | C15 | 143.3° | 93.9° |
N3 | C13 | C14 | H12 | 120.4° | 120.0° |
N3 | C13 | C14 | H13 | 120.4° | 120.0° |
N3 | C13 | H12 | H13 | 118.8° | 120.0° |
C13 | N3 | C22 | H20 | 139.0° | 30.0° |
C13 | N3 | C22 | H19 | 19.1° | 150.0° |
C17 | C16 | C15 | H15 | 180.0° | 180.0° |
C17 | C16 | C15 | C14 | 0.6° | 0.0° |
C17 | C16 | C15 | H14 | 179.3° | 180.0° |
C19 | C14 | C15 | C16 | 1.9° | 0.3° |
C19 | C14 | C15 | C13 | 176.2° | 179.7° |
C19 | C14 | C13 | H12 | 160.8° | 153.6° |
C19 | C14 | C13 | H13 | 79.9° | 33.6° |
C19 | C14 | C15 | H14 | 178.1° | 179.7° |
C12 | N2 | C9 | C10 | 0.2° | 0.5° |
C12 | N2 | C9 | O1 | 177.4° | 179.7° |
C16 | C15 | C14 | H14 | 180.0° | 179.9° |
C16 | C15 | C14 | C13 | 174.3° | 180.0° |
C15 | C16 | C17 | H16 | 178.3° | 180.0° |
C15 | C14 | C13 | H12 | 23.0° | 26.1° |
C15 | C14 | C13 | H13 | 96.3° | 146.0° |
C14 | C15 | C16 | H15 | 179.3° | 179.9° |
C15 | C14 | C19 | H17 | 176.7° | 180.0° |
C14 | C13 | H12 | H13 | 118.9° | 120.0° |
C13 | C14 | C15 | H14 | 5.6° | 0.1° |
C13 | C14 | C19 | H17 | 7.1° | 0.3° |
C10 | C9 | N2 | O1 | 177.6° | 179.8° |
C10 | C9 | O1 | C5 | 170.6° | 134.1° |
C9 | C10 | C11 | H11 | 179.5° | 180.0° |
N2 | C9 | O1 | C5 | 11.6° | 45.6° |
N2 | C9 | C10 | H10 | 179.8° | 179.7° |
C9 | O1 | C5 | C4 | 51.7° | 173.8° |
C9 | O1 | C5 | C6 | 134.4° | 6.2° |
O1 | C9 | C10 | H10 | 2.5° | 0.0° |
O1 | C5 | C4 | C6 | 173.4° | 180.0° |
O1 | C5 | C4 | C3 | 172.9° | 180.0° |
O1 | C5 | C6 | C7 | 172.4° | 180.0° |
O1 | C5 | C4 | H7 | 7.1° | 0.1° |
O1 | C5 | C6 | H8 | 7.6° | 0.0° |
C5 | C4 | C3 | H7 | 180.0° | 179.8° |
C5 | C4 | C3 | C2 | 179.1° | 180.0° |
C5 | C4 | C3 | C8 | 0.5° | 0.3° |
C4 | C5 | C6 | C7 | 1.3° | 0.0° |
C4 | C5 | C6 | H8 | 178.7° | 180.0° |
C4 | C3 | C2 | C1 | 97.3° | 100.3° |
C4 | C3 | C2 | C8 | 178.6° | 179.7° |
C3 | C4 | C5 | C6 | 0.5° | 0.1° |
C4 | C3 | C8 | C7 | 0.6° | 0.5° |
C4 | C3 | C8 | CL1 | 179.4° | 179.7° |
C4 | C3 | C2 | H6 | 142.7° | 19.6° |
C4 | C3 | C2 | H5 | 22.7° | 139.7° |
C1 | C2 | C3 | H6 | 120.0° | 120.0° |
C1 | C2 | C3 | H5 | 120.0° | 120.0° |
C1 | C2 | C3 | C8 | 81.3° | 80.0° |
C2 | C1 | H2 | H3 | 120.0° | 120.0° |
C2 | C1 | H2 | H4 | 120.0° | 120.0° |
C2 | C1 | H3 | H4 | 120.0° | 120.1° |
C1 | C2 | H6 | H5 | 120.0° | 120.0° |
C2 | C3 | C8 | C7 | 179.2° | 179.8° |
C2 | C3 | C8 | CL1 | 0.8° | 0.0° |
C3 | C2 | C1 | H2 | 180.0° | 60.0° |
C3 | C2 | C1 | H3 | 60.0° | 60.0° |
C3 | C2 | C1 | H4 | 60.0° | 180.0° |
C3 | C2 | H6 | H5 | 120.0° | 120.0° |
C2 | C3 | C4 | H7 | 0.9° | 0.2° |
C5 | C6 | C7 | H8 | 180.0° | 180.0° |
C5 | C6 | C7 | C8 | 1.2° | 0.2° |
C6 | C5 | C4 | H7 | 179.5° | 179.9° |
C5 | C6 | C7 | H9 | 178.8° | 179.9° |
C3 | C8 | C7 | C6 | 0.3° | 0.5° |
C3 | C8 | C7 | CL1 | 180.0° | 179.8° |
C8 | C3 | C2 | H6 | 38.7° | 160.0° |
C8 | C3 | C2 | H5 | 158.7° | 40.0° |
C8 | C3 | C4 | H7 | 179.5° | 179.8° |
C3 | C8 | C7 | H9 | 179.7° | 179.7° |
C6 | C7 | C8 | H9 | 180.0° | 179.9° |
C6 | C7 | C8 | CL1 | 179.7° | 179.8° |
C8 | C7 | C6 | H8 | 178.8° | 179.8° |
CL1 | C8 | C7 | H9 | 0.3° | 0.1° |
H2 | C1 | H3 | H4 | 120.0° | 119.9° |
H2 | C1 | C2 | H6 | 60.0° | 60.0° |
H2 | C1 | C2 | H5 | 60.0° | 180.0° |
H3 | C1 | C2 | H6 | 60.0° | 180.0° |
H3 | C1 | C2 | H5 | 180.0° | 60.0° |
H4 | C1 | C2 | H6 | 180.0° | 60.0° |
H4 | C1 | C2 | H5 | 60.0° | 60.0° |
H8 | C6 | C7 | H9 | 1.2° | 0.1° |
H10 | C10 | C11 | H11 | 0.6° | 0.0° |
H14 | C15 | C16 | H15 | 0.7° | 0.0° |
H15 | C16 | C17 | H16 | 1.7° | 0.0° |
H20 | C22 | C23 | H1 | 64.6° | 174.9° |
H19 | C22 | C23 | H1 | 175.5° | 65.1° |
H1 | C23 | O3 | H21 | 57.7° | 180.0° |