K4F
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
C26 | C27 | doub | 1.39Å | 1.44Å | Aromatic |
C26 | C25 | sing | 1.37Å | 1.42Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
C27 | N3 | sing | 1.31Å | 1.36Å | Aromatic |
C25 | C24 | doub | 1.41Å | 1.38Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
N3 | C23 | doub | 1.33Å | 1.37Å | Aromatic |
C24 | C23 | sing | 1.42Å | 1.47Å | Aromatic |
C24 | C22 | sing | 1.41Å | 1.39Å | Aromatic |
C23 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
C5 | C6 | doub | 1.38Å | 1.46Å | Aromatic |
C22 | C21 | doub | 1.36Å | 1.42Å | Aromatic |
C19 | N2 | sing | 1.40Å | 1.39Å | |
C19 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
N2 | C18 | sing | 1.35Å | 1.37Å | |
C6 | C7 | sing | 1.51Å | 1.36Å | |
C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
C14 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
C13 | C12 | sing | 1.39Å | 1.43Å | Aromatic |
C18 | C17 | sing | 1.48Å | 1.51Å | |
C18 | O3 | doub | 1.22Å | 1.25Å | |
C17 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
C12 | N1 | sing | 1.39Å | 1.37Å | |
C12 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
C7 | N1 | sing | 1.47Å | 1.51Å | |
C7 | C8 | sing | 1.54Å | 1.56Å | |
C16 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
N1 | C11 | sing | 1.34Å | 1.39Å | |
O2 | C11 | doub | 1.21Å | 1.21Å | |
C11 | O1 | sing | 1.34Å | 1.35Å | |
C9 | C8 | sing | 1.53Å | 1.56Å | |
O1 | C8 | sing | 1.46Å | 1.53Å | |
C8 | C10 | sing | 1.53Å | 1.49Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C7 | H6 | sing | 1.09Å | 1.10Å | |
C9 | H7 | sing | 1.09Å | 1.10Å | |
C9 | H8 | sing | 1.09Å | 1.10Å | |
C9 | H9 | sing | 1.09Å | 1.10Å | |
C10 | H10 | sing | 1.09Å | 1.10Å | |
C10 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
N2 | H17 | sing | 0.97Å | 1.00Å | |
C20 | H18 | sing | 1.08Å | 1.08Å | |
C21 | H19 | sing | 1.08Å | 1.08Å | |
C22 | H20 | sing | 1.08Å | 1.08Å | |
C25 | H21 | sing | 1.08Å | 1.08Å | |
C26 | H22 | sing | 1.08Å | 1.08Å | |
C27 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | C3 | C2 | 121.5° | 120.0° |
C3 | C4 | C5 | 119.1° | 120.0° |
C4 | C3 | H3 | 119.2° | 120.0° |
C3 | C4 | H4 | 120.5° | 120.0° |
C3 | C2 | C1 | 119.4° | 120.0° |
C3 | C2 | H2 | 120.3° | 120.0° |
C2 | C3 | H3 | 119.2° | 120.0° |
C27 | C26 | C25 | 119.8° | 119.9° |
C26 | C27 | N3 | 119.7° | 121.7° |
C27 | C26 | H22 | 120.1° | 120.0° |
C26 | C27 | H23 | 120.1° | 119.2° |
C26 | C25 | C24 | 119.6° | 118.1° |
C26 | C25 | H21 | 120.2° | 120.9° |
C25 | C26 | H22 | 120.1° | 120.0° |
C4 | C5 | C6 | 119.3° | 120.0° |
C5 | C4 | H4 | 120.4° | 120.0° |
C4 | C5 | H5 | 120.4° | 120.0° |
C27 | N3 | C23 | 122.3° | 121.3° |
N3 | C27 | H23 | 120.2° | 119.1° |
C25 | C24 | C23 | 119.8° | 119.0° |
C25 | C24 | C22 | 121.3° | 121.3° |
C24 | C25 | H21 | 120.2° | 120.9° |
C2 | C1 | C6 | 121.5° | 119.9° |
C2 | C1 | H1 | 119.3° | 120.0° |
C1 | C2 | H2 | 120.3° | 120.0° |
N3 | C23 | C24 | 118.9° | 119.9° |
N3 | C23 | C19 | 120.2° | 121.1° |
C23 | C24 | C22 | 118.9° | 119.8° |
C24 | C23 | C19 | 120.9° | 119.0° |
C24 | C22 | C21 | 121.0° | 119.8° |
C24 | C22 | H20 | 119.5° | 120.0° |
C23 | C19 | N2 | 118.2° | 120.2° |
C23 | C19 | C20 | 118.3° | 119.5° |
C5 | C6 | C1 | 119.2° | 120.1° |
C5 | C6 | C7 | 113.8° | 120.0° |
C6 | C5 | H5 | 120.3° | 120.0° |
C22 | C21 | C20 | 119.7° | 121.0° |
C22 | C21 | H19 | 120.1° | 119.5° |
C21 | C22 | H20 | 119.5° | 120.1° |
N2 | C19 | C20 | 123.4° | 120.2° |
C19 | N2 | C18 | 131.2° | 120.0° |
C19 | N2 | H17 | 114.4° | 120.0° |
C19 | C20 | C21 | 121.2° | 120.8° |
C19 | C20 | H18 | 119.4° | 119.6° |
C1 | C6 | C7 | 126.9° | 120.0° |
C6 | C1 | H1 | 119.3° | 120.1° |
C21 | C20 | H18 | 119.4° | 119.5° |
C20 | C21 | H19 | 120.1° | 119.5° |
N2 | C18 | C17 | 115.4° | 120.0° |
N2 | C18 | O3 | 122.5° | 120.0° |
C18 | N2 | H17 | 114.4° | 120.0° |
C6 | C7 | N1 | 121.9° | 110.6° |
C6 | C7 | C8 | 122.8° | 110.5° |
C6 | C7 | H6 | 102.3° | 110.5° |
C13 | C14 | C17 | 119.7° | 119.9° |
C14 | C13 | C12 | 121.3° | 120.1° |
C14 | C13 | H13 | 119.3° | 119.9° |
C13 | C14 | H14 | 120.1° | 120.0° |
C14 | C17 | C18 | 124.2° | 120.1° |
C14 | C17 | C16 | 119.6° | 119.9° |
C17 | C14 | H14 | 120.2° | 120.1° |
C13 | C12 | N1 | 122.0° | 119.9° |
C13 | C12 | C15 | 117.8° | 120.2° |
C12 | C13 | H13 | 119.3° | 120.0° |
C17 | C18 | O3 | 122.1° | 120.0° |
C18 | C17 | C16 | 116.2° | 120.0° |
C17 | C16 | C15 | 120.4° | 119.9° |
C17 | C16 | H16 | 119.8° | 120.0° |
N1 | C12 | C15 | 120.1° | 120.0° |
C12 | N1 | C7 | 126.4° | 125.6° |
C12 | N1 | C11 | 127.4° | 125.5° |
C12 | C15 | C16 | 121.1° | 120.1° |
C12 | C15 | H15 | 119.4° | 119.9° |
N1 | C7 | C8 | 103.5° | 103.8° |
C7 | N1 | C11 | 105.7° | 108.9° |
N1 | C7 | H6 | 101.1° | 110.6° |
C7 | C8 | C9 | 113.1° | 110.5° |
C7 | C8 | O1 | 94.0° | 104.0° |
C7 | C8 | C10 | 118.6° | 110.5° |
C8 | C7 | H6 | 100.8° | 110.7° |
C16 | C15 | H15 | 119.4° | 120.0° |
C15 | C16 | H16 | 119.8° | 120.1° |
N1 | C11 | O2 | 130.4° | 123.1° |
N1 | C11 | O1 | 107.9° | 113.8° |
O2 | C11 | O1 | 121.6° | 123.0° |
C11 | O1 | C8 | 113.6° | 109.5° |
C9 | C8 | O1 | 107.0° | 110.6° |
C9 | C8 | C10 | 112.4° | 110.5° |
C8 | C9 | H7 | 109.5° | 109.5° |
C8 | C9 | H8 | 109.5° | 109.5° |
C8 | C9 | H9 | 109.5° | 109.5° |
O1 | C8 | C10 | 109.6° | 110.6° |
C8 | C10 | H10 | 109.5° | 109.5° |
C8 | C10 | H11 | 109.5° | 109.4° |
C8 | C10 | H12 | 109.5° | 109.5° |
H7 | C9 | H8 | 109.5° | 109.5° |
H7 | C9 | H9 | 109.5° | 109.5° |
H8 | C9 | H9 | 109.4° | 109.4° |
H10 | C10 | H11 | 109.5° | 109.5° |
H10 | C10 | H12 | 109.5° | 109.5° |
H11 | C10 | H12 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C4 | C3 | C2 | H3 | 180.0° | 179.9° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C4 | C3 | C2 | C1 | 0.2° | 0.0° |
C3 | C4 | C5 | C6 | 0.2° | 0.1° |
C4 | C3 | C2 | H2 | 179.8° | 179.9° |
C3 | C4 | C5 | H5 | 179.8° | 179.9° |
C2 | C3 | C4 | C5 | 0.3° | 0.0° |
C3 | C2 | C1 | H2 | 180.0° | 179.9° |
C3 | C2 | C1 | C6 | 0.4° | 0.0° |
C3 | C2 | C1 | H1 | 179.6° | 179.7° |
C2 | C3 | C4 | H4 | 179.7° | 180.0° |
C27 | C26 | C25 | H22 | 180.0° | 179.8° |
C26 | C27 | N3 | H23 | 180.0° | 179.8° |
C27 | C26 | C25 | C24 | 0.1° | 0.1° |
C26 | C27 | N3 | C23 | 0.2° | 0.5° |
C27 | C26 | C25 | H21 | 179.9° | 180.0° |
C25 | C26 | C27 | N3 | 0.0° | 0.3° |
C26 | C25 | C24 | H21 | 180.0° | 180.0° |
C26 | C25 | C24 | C23 | 0.3° | 0.1° |
C26 | C25 | C24 | C22 | 179.7° | 179.5° |
C25 | C26 | C27 | H23 | 180.0° | 180.0° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C1 | 0.8° | 0.1° |
C4 | C5 | C6 | C7 | 175.3° | 179.7° |
C5 | C4 | C3 | H3 | 179.7° | 180.0° |
C27 | N3 | C23 | C24 | 0.4° | 0.5° |
C27 | N3 | C23 | C19 | 179.3° | 179.8° |
N3 | C27 | C26 | H22 | 180.0° | 180.0° |
C25 | C24 | C23 | N3 | 0.4° | 0.2° |
C25 | C24 | C23 | C22 | 180.0° | 179.5° |
C25 | C24 | C23 | C19 | 179.2° | 180.0° |
C25 | C24 | C22 | C21 | 179.8° | 179.7° |
C25 | C24 | C22 | H20 | 0.2° | 0.2° |
C24 | C25 | C26 | H22 | 179.9° | 179.8° |
C2 | C1 | C6 | C5 | 0.9° | 0.1° |
C2 | C1 | C6 | H1 | 180.0° | 179.7° |
C2 | C1 | C6 | C7 | 174.7° | 179.7° |
C1 | C2 | C3 | H3 | 179.8° | 179.9° |
N3 | C23 | C24 | C19 | 179.6° | 179.8° |
N3 | C23 | C24 | C22 | 179.6° | 179.7° |
N3 | C23 | C19 | N2 | 3.6° | 0.0° |
N3 | C23 | C19 | C20 | 179.4° | 179.7° |
C23 | N3 | C27 | H23 | 179.9° | 179.8° |
C23 | C24 | C22 | C21 | 0.2° | 0.2° |
C24 | C23 | C19 | N2 | 176.0° | 179.7° |
C24 | C23 | C19 | C20 | 0.9° | 0.5° |
C23 | C24 | C22 | H20 | 179.8° | 179.7° |
C23 | C24 | C25 | H21 | 179.7° | 180.0° |
C22 | C24 | C23 | C19 | 0.8° | 0.5° |
C24 | C22 | C21 | H20 | 180.0° | 179.9° |
C24 | C22 | C21 | C20 | 0.2° | 0.1° |
C24 | C22 | C21 | H19 | 179.9° | 180.0° |
C22 | C24 | C25 | H21 | 0.3° | 0.5° |
C23 | C19 | N2 | C20 | 176.8° | 179.7° |
C23 | C19 | C20 | C21 | 0.5° | 0.2° |
C23 | C19 | N2 | C18 | 176.4° | 154.1° |
C23 | C19 | N2 | H17 | 3.6° | 25.9° |
C23 | C19 | C20 | H18 | 179.4° | 179.8° |
C5 | C6 | C1 | C7 | 175.6° | 179.6° |
C5 | C6 | C7 | N1 | 54.0° | 38.2° |
C5 | C6 | C7 | C8 | 82.7° | 76.2° |
C5 | C6 | C1 | H1 | 179.1° | 179.7° |
C6 | C5 | C4 | H4 | 179.8° | 179.9° |
C5 | C6 | C7 | H6 | 165.6° | 161.0° |
C22 | C21 | C20 | C19 | 0.0° | 0.1° |
C22 | C21 | C20 | H19 | 180.0° | 179.9° |
C22 | C21 | C20 | H18 | 180.0° | 179.9° |
N2 | C19 | C20 | C21 | 176.2° | 180.0° |
C19 | N2 | C18 | H17 | 180.0° | 180.0° |
C19 | N2 | C18 | C17 | 176.8° | 176.1° |
C19 | N2 | C18 | O3 | 3.2° | 3.9° |
N2 | C19 | C20 | H18 | 3.8° | 0.0° |
C19 | C20 | C21 | H18 | 180.0° | 180.0° |
C20 | C19 | N2 | C18 | 0.4° | 25.7° |
C20 | C19 | N2 | H17 | 179.6° | 154.4° |
C19 | C20 | C21 | H19 | 180.0° | 180.0° |
C1 | C6 | C7 | N1 | 130.2° | 141.4° |
C1 | C6 | C7 | C8 | 93.0° | 104.2° |
C6 | C1 | C2 | H2 | 179.6° | 179.9° |
C1 | C6 | C5 | H5 | 179.2° | 179.9° |
C1 | C6 | C7 | H6 | 18.6° | 18.6° |
C20 | C21 | C22 | H20 | 179.8° | 180.0° |
N2 | C18 | C17 | C14 | 10.9° | 180.0° |
N2 | C18 | C17 | O3 | 179.9° | 180.0° |
N2 | C18 | C17 | C16 | 170.6° | 0.3° |
C6 | C7 | N1 | C12 | 63.7° | 61.4° |
C6 | C7 | N1 | C8 | 143.7° | 118.6° |
C6 | C7 | N1 | H6 | 112.3° | 122.7° |
C6 | C7 | C8 | H6 | 112.4° | 122.7° |
C6 | C7 | N1 | C11 | 108.7° | 118.5° |
C6 | C7 | C8 | C9 | 3.5° | 0.1° |
C6 | C7 | C8 | O1 | 107.0° | 118.6° |
C6 | C7 | C8 | C10 | 138.2° | 122.8° |
C7 | C6 | C1 | H1 | 5.3° | 0.1° |
C7 | C6 | C5 | H5 | 4.7° | 0.3° |
C13 | C14 | C17 | H14 | 180.0° | 180.0° |
C14 | C13 | C12 | H13 | 180.0° | 180.0° |
C13 | C14 | C17 | C18 | 177.8° | 180.0° |
C13 | C14 | C17 | C16 | 0.7° | 0.3° |
C14 | C13 | C12 | N1 | 176.7° | 180.0° |
C14 | C13 | C12 | C15 | 0.6° | 0.3° |
C17 | C14 | C13 | C12 | 0.0° | 0.0° |
C14 | C17 | C18 | C16 | 178.5° | 179.7° |
C14 | C17 | C18 | O3 | 169.1° | 0.0° |
C14 | C17 | C16 | C15 | 0.6° | 0.3° |
C17 | C14 | C13 | H13 | 180.0° | 180.0° |
C14 | C17 | C16 | H16 | 179.3° | 179.7° |
C13 | C12 | N1 | C15 | 177.3° | 179.7° |
C13 | C12 | N1 | C7 | 5.7° | 4.8° |
C13 | C12 | C15 | C16 | 0.7° | 0.3° |
C13 | C12 | N1 | C11 | 165.1° | 175.2° |
C12 | C13 | C14 | H14 | 180.0° | 180.0° |
C13 | C12 | C15 | H15 | 179.3° | 179.7° |
C18 | C17 | C16 | C15 | 177.9° | 180.0° |
C18 | C17 | C14 | H14 | 2.2° | 0.0° |
C18 | C17 | C16 | H16 | 2.1° | 0.0° |
C17 | C18 | N2 | H17 | 3.2° | 3.9° |
O3 | C18 | C17 | C16 | 9.4° | 179.7° |
O3 | C18 | N2 | H17 | 176.8° | 176.1° |
C17 | C16 | C15 | C12 | 0.1° | 0.0° |
C17 | C16 | C15 | H16 | 180.0° | 180.0° |
C16 | C17 | C14 | H14 | 179.3° | 179.7° |
C17 | C16 | C15 | H15 | 179.9° | 180.0° |
C12 | N1 | C7 | C11 | 172.4° | 180.0° |
C12 | N1 | C7 | C8 | 152.7° | 180.0° |
N1 | C12 | C15 | C16 | 176.7° | 180.0° |
C12 | N1 | C11 | O2 | 8.3° | 0.0° |
C12 | N1 | C11 | O1 | 171.9° | 180.0° |
C12 | N1 | C7 | H6 | 48.6° | 61.3° |
N1 | C12 | C13 | H13 | 3.3° | 0.1° |
N1 | C12 | C15 | H15 | 3.3° | 0.0° |
C15 | C12 | N1 | C7 | 171.6° | 174.9° |
C12 | C15 | C16 | H15 | 180.0° | 180.0° |
C15 | C12 | N1 | C11 | 17.6° | 5.2° |
C15 | C12 | C13 | H13 | 179.4° | 179.7° |
C12 | C15 | C16 | H16 | 180.0° | 180.0° |
N1 | C7 | C8 | H6 | 104.3° | 118.7° |
C7 | N1 | C11 | O2 | 164.0° | 180.0° |
C7 | N1 | C11 | O1 | 15.8° | 0.0° |
N1 | C7 | C8 | C9 | 146.7° | 118.7° |
N1 | C7 | C8 | O1 | 36.3° | 0.0° |
N1 | C7 | C8 | C10 | 78.6° | 118.6° |
C8 | C7 | N1 | C11 | 34.9° | 0.0° |
C7 | C8 | O1 | C11 | 29.9° | 0.0° |
C7 | C8 | C9 | O1 | 102.1° | 114.6° |
C7 | C8 | C9 | C10 | 137.5° | 122.7° |
C7 | C8 | O1 | C10 | 122.3° | 118.6° |
C7 | C8 | C9 | H7 | 180.0° | 60.0° |
C7 | C8 | C9 | H8 | 60.0° | 180.0° |
C7 | C8 | C9 | H9 | 60.0° | 60.0° |
C7 | C8 | C10 | H10 | 180.0° | 60.0° |
C7 | C8 | C10 | H11 | 60.0° | 180.0° |
C7 | C8 | C10 | H12 | 60.0° | 60.0° |
N1 | C11 | O2 | O1 | 179.8° | 180.0° |
N1 | C11 | O1 | C8 | 10.3° | 0.0° |
C11 | N1 | C7 | H6 | 139.0° | 118.7° |
O2 | C11 | O1 | C8 | 169.8° | 180.0° |
C11 | O1 | C8 | C9 | 145.5° | 118.7° |
C11 | O1 | C8 | C10 | 92.4° | 118.6° |
C9 | C8 | O1 | C10 | 122.1° | 122.7° |
C9 | C8 | C7 | H6 | 108.9° | 122.6° |
C8 | C9 | H7 | H8 | 120.0° | 120.0° |
C8 | C9 | H7 | H9 | 120.0° | 120.0° |
C8 | C9 | H8 | H9 | 120.0° | 119.9° |
C9 | C8 | C10 | H10 | 45.0° | 62.6° |
C9 | C8 | C10 | H11 | 165.0° | 57.4° |
C9 | C8 | C10 | H12 | 75.0° | 177.4° |
O1 | C8 | C7 | H6 | 140.6° | 118.7° |
O1 | C8 | C9 | H7 | 77.9° | 54.6° |
O1 | C8 | C9 | H8 | 162.1° | 65.5° |
O1 | C8 | C9 | H9 | 42.2° | 174.6° |
O1 | C8 | C10 | H10 | 73.8° | 174.6° |
O1 | C8 | C10 | H11 | 46.2° | 65.4° |
O1 | C8 | C10 | H12 | 166.2° | 54.6° |
C10 | C8 | C7 | H6 | 25.7° | 0.1° |
C10 | C8 | C9 | H7 | 42.5° | 177.4° |
C10 | C8 | C9 | H8 | 77.6° | 57.3° |
C10 | C8 | C9 | H9 | 162.5° | 62.6° |
C8 | C10 | H10 | H11 | 120.0° | 120.0° |
C8 | C10 | H10 | H12 | 120.0° | 120.0° |
C8 | C10 | H11 | H12 | 120.0° | 120.0° |
H1 | C1 | C2 | H2 | 0.4° | 0.3° |
H2 | C2 | C3 | H3 | 0.2° | 0.0° |
H3 | C3 | C4 | H4 | 0.3° | 0.0° |
H4 | C4 | C5 | H5 | 0.2° | 0.0° |
H7 | C9 | H8 | H9 | 120.0° | 120.0° |
H10 | C10 | H11 | H12 | 120.0° | 120.0° |
H13 | C13 | C14 | H14 | 0.0° | 0.0° |
H15 | C15 | C16 | H16 | 0.1° | 0.0° |
H18 | C20 | C21 | H19 | 0.0° | 0.0° |
H19 | C21 | C22 | H20 | 0.1° | 0.1° |
H21 | C25 | C26 | H22 | 0.1° | 0.2° |
H22 | C26 | C27 | H23 | 0.0° | 0.2° |