FFY
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N4 | C19 | sing | 1.47Å | 1.48Å | |
N4 | C18 | sing | 1.47Å | 1.49Å | |
CL | C8 | sing | 1.74Å | 1.70Å | |
C19 | C20 | sing | 1.53Å | 1.54Å | |
C18 | C17 | sing | 1.50Å | 1.50Å | |
C20 | C16 | sing | 1.50Å | 1.50Å | |
C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
C17 | C16 | doub | 1.32Å | 1.33Å | |
C16 | C11 | sing | 1.48Å | 1.47Å | |
F | C7 | sing | 1.35Å | 1.31Å | |
C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
N2 | C4 | sing | 1.40Å | 1.41Å | |
N2 | C3 | sing | 1.38Å | 1.39Å | |
C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
N3 | C3 | doub | 1.32Å | 1.36Å | Aromatic |
N3 | C10 | sing | 1.34Å | 1.38Å | Aromatic |
C11 | C10 | doub | 1.41Å | 1.44Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
C3 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C10 | C15 | sing | 1.41Å | 1.41Å | Aromatic |
C12 | C13 | doub | 1.39Å | 1.42Å | Aromatic |
N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
C15 | C2 | sing | 1.42Å | 1.44Å | Aromatic |
C15 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
C13 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
C2 | N | sing | 1.38Å | 1.37Å | |
N | C1 | sing | 1.46Å | 1.48Å | |
C1 | C | sing | 1.53Å | 1.54Å | |
C1 | C21 | sing | 1.53Å | 1.53Å | |
C23 | C21 | sing | 1.53Å | 1.52Å | |
C23 | C22 | sing | 1.53Å | 1.52Å | |
C21 | C22 | sing | 1.53Å | 1.52Å | |
C5 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C13 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.08Å | 1.08Å | |
C20 | H5 | sing | 1.09Å | 1.10Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C21 | H7 | sing | 1.09Å | 1.10Å | |
C22 | H8 | sing | 1.09Å | 1.10Å | |
C22 | H9 | sing | 1.09Å | 1.10Å | |
N | H10 | sing | 0.97Å | 1.00Å | |
C | H11 | sing | 1.09Å | 1.10Å | |
C | H12 | sing | 1.09Å | 1.10Å | |
C | H13 | sing | 1.09Å | 1.10Å | |
C1 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.08Å | 1.08Å | |
C14 | H16 | sing | 1.08Å | 1.08Å | |
C18 | H17 | sing | 1.09Å | 1.10Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H20 | sing | 1.09Å | 1.10Å | |
C23 | H21 | sing | 1.09Å | 1.10Å | |
C23 | H22 | sing | 1.09Å | 1.10Å | |
C9 | H23 | sing | 1.08Å | 1.08Å | |
N2 | H24 | sing | 0.97Å | 1.00Å | |
N4 | H25 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C19 | N4 | C18 | 114.1° | 110.2° |
N4 | C19 | C20 | 109.4° | 108.4° |
N4 | C19 | H19 | 109.5° | 109.4° |
N4 | C19 | H20 | 109.5° | 110.2° |
C19 | N4 | H25 | 108.3° | 111.0° |
N4 | C18 | C17 | 113.1° | 110.3° |
N4 | C18 | H17 | 108.6° | 109.4° |
N4 | C18 | H18 | 108.5° | 109.2° |
C18 | N4 | H25 | 108.3° | 111.1° |
CL | C8 | C9 | 119.7° | 120.0° |
CL | C8 | C7 | 118.2° | 120.0° |
C19 | C20 | C16 | 110.2° | 109.6° |
C19 | C20 | H5 | 109.3° | 109.9° |
C19 | C20 | H6 | 109.3° | 109.1° |
C20 | C19 | H19 | 109.5° | 109.6° |
C20 | C19 | H20 | 109.5° | 109.6° |
C18 | C17 | C16 | 123.8° | 123.0° |
C18 | C17 | H4 | 118.1° | 118.5° |
C17 | C18 | H17 | 108.6° | 109.4° |
C17 | C18 | H18 | 108.6° | 109.4° |
C20 | C16 | C17 | 121.4° | 122.7° |
C20 | C16 | C11 | 116.9° | 118.7° |
C16 | C20 | H5 | 109.3° | 109.4° |
C16 | C20 | H6 | 109.3° | 109.4° |
C9 | C8 | C7 | 122.1° | 120.0° |
C8 | C9 | C4 | 118.8° | 119.9° |
C8 | C9 | H23 | 120.6° | 120.0° |
C8 | C7 | F | 118.9° | 119.9° |
C8 | C7 | C6 | 120.3° | 120.1° |
C9 | C4 | N2 | 118.2° | 120.0° |
C9 | C4 | C5 | 119.8° | 119.9° |
C4 | C9 | H23 | 120.6° | 120.1° |
C17 | C16 | C11 | 121.7° | 118.6° |
C16 | C17 | H4 | 118.1° | 118.5° |
C16 | C11 | C10 | 121.7° | 120.4° |
C16 | C11 | C12 | 119.0° | 120.4° |
F | C7 | C6 | 120.8° | 120.0° |
C7 | C6 | C5 | 118.8° | 120.0° |
C7 | C6 | H2 | 120.6° | 119.9° |
C4 | N2 | C3 | 133.1° | 120.0° |
N2 | C4 | C5 | 121.8° | 120.0° |
C4 | N2 | H24 | 113.4° | 120.0° |
N2 | C3 | N3 | 112.2° | 118.7° |
N2 | C3 | N1 | 120.3° | 118.6° |
C3 | N2 | H24 | 113.4° | 120.0° |
C4 | C5 | C6 | 120.2° | 120.0° |
C4 | C5 | H1 | 119.9° | 120.0° |
C3 | N3 | C10 | 115.8° | 120.4° |
N3 | C3 | N1 | 127.3° | 122.7° |
N3 | C10 | C11 | 118.9° | 121.9° |
N3 | C10 | C15 | 122.4° | 118.9° |
C10 | C11 | C12 | 119.2° | 119.2° |
C11 | C10 | C15 | 118.7° | 119.2° |
C11 | C12 | C13 | 121.1° | 120.7° |
C11 | C12 | H15 | 119.5° | 119.7° |
C3 | N1 | C2 | 115.5° | 121.4° |
C6 | C5 | H1 | 119.9° | 120.0° |
C5 | C6 | H2 | 120.6° | 120.0° |
C10 | C15 | C2 | 115.9° | 118.2° |
C10 | C15 | C14 | 120.6° | 119.9° |
C12 | C13 | C14 | 120.4° | 121.1° |
C12 | C13 | H3 | 119.8° | 119.5° |
C13 | C12 | H15 | 119.4° | 119.7° |
N1 | C2 | C15 | 123.1° | 118.3° |
N1 | C2 | N | 116.8° | 120.9° |
C2 | C15 | C14 | 123.6° | 121.9° |
C15 | C2 | N | 120.1° | 120.8° |
C15 | C14 | C13 | 120.0° | 120.0° |
C15 | C14 | H16 | 120.0° | 120.0° |
C14 | C13 | H3 | 119.8° | 119.4° |
C13 | C14 | H16 | 120.0° | 120.0° |
C2 | N | C1 | 121.2° | 120.0° |
C2 | N | H10 | 106.5° | 120.0° |
N | C1 | C | 109.4° | 109.5° |
N | C1 | C21 | 106.6° | 109.5° |
C1 | N | H10 | 106.5° | 120.0° |
N | C1 | H14 | 111.5° | 109.5° |
C | C1 | C21 | 107.9° | 109.4° |
C1 | C | H11 | 109.5° | 109.4° |
C1 | C | H12 | 109.5° | 109.5° |
C1 | C | H13 | 109.5° | 109.4° |
C | C1 | H14 | 110.6° | 109.4° |
C1 | C21 | C23 | 119.4° | 117.5° |
C1 | C21 | C22 | 118.7° | 117.5° |
C1 | C21 | H7 | 115.8° | 115.5° |
C21 | C1 | H14 | 110.8° | 109.5° |
C21 | C23 | C22 | 60.2° | 60.0° |
C23 | C21 | C22 | 59.9° | 60.0° |
C23 | C21 | H7 | 115.8° | 117.5° |
C21 | C23 | H21 | 120.0° | 117.5° |
C21 | C23 | H22 | 120.0° | 117.5° |
C23 | C22 | C21 | 60.0° | 60.0° |
C23 | C22 | H8 | 120.0° | 117.5° |
C23 | C22 | H9 | 120.0° | 117.5° |
C22 | C23 | H21 | 120.0° | 117.5° |
C22 | C23 | H22 | 120.0° | 117.5° |
C22 | C21 | H7 | 115.8° | 117.5° |
C21 | C22 | H8 | 120.0° | 117.5° |
C21 | C22 | H9 | 120.0° | 117.5° |
H5 | C20 | H6 | 109.5° | 109.4° |
H8 | C22 | H9 | 109.5° | 115.6° |
H11 | C | H12 | 109.5° | 109.5° |
H11 | C | H13 | 109.4° | 109.5° |
H12 | C | H13 | 109.5° | 109.5° |
H17 | C18 | H18 | 109.5° | 109.3° |
H19 | C19 | H20 | 109.5° | 109.6° |
H21 | C23 | H22 | 109.5° | 115.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C19 | N4 | C18 | H25 | 120.7° | 123.5° |
N4 | C19 | C20 | H19 | 120.0° | 119.3° |
N4 | C19 | C20 | H20 | 120.0° | 120.3° |
C19 | N4 | C18 | C17 | 34.3° | 51.2° |
N4 | C19 | C20 | C16 | 53.5° | 49.6° |
N4 | C19 | C20 | H5 | 173.6° | 70.6° |
N4 | C19 | C20 | H6 | 66.6° | 169.5° |
C19 | N4 | C18 | H17 | 154.8° | 69.1° |
C19 | N4 | C18 | H18 | 86.3° | 171.4° |
N4 | C19 | H19 | H20 | 120.1° | 120.9° |
C18 | N4 | C19 | C20 | 59.6° | 69.5° |
N4 | C18 | C17 | H17 | 120.5° | 120.3° |
N4 | C18 | C17 | H18 | 120.5° | 120.1° |
N4 | C18 | C17 | C16 | 4.1° | 17.1° |
N4 | C18 | C17 | H4 | 175.9° | 163.2° |
N4 | C18 | H17 | H18 | 118.3° | 119.5° |
C18 | N4 | C19 | H19 | 60.4° | 171.0° |
C18 | N4 | C19 | H20 | 179.5° | 50.5° |
CL | C8 | C9 | C7 | 179.4° | 180.0° |
CL | C8 | C9 | C4 | 179.8° | 180.0° |
CL | C8 | C7 | F | 1.2° | 0.0° |
CL | C8 | C7 | C6 | 179.9° | 180.0° |
CL | C8 | C9 | H23 | 0.1° | 0.0° |
C19 | C20 | C16 | H5 | 120.1° | 120.6° |
C19 | C20 | C16 | H6 | 120.1° | 119.6° |
C19 | C20 | C16 | C17 | 25.7° | 17.0° |
C19 | C20 | C16 | C11 | 152.3° | 163.0° |
C19 | C20 | H5 | H6 | 119.6° | 119.7° |
C20 | C19 | H19 | H20 | 120.0° | 120.4° |
C20 | C19 | N4 | H25 | 61.1° | 54.1° |
C18 | C17 | C16 | C20 | 0.9° | 0.6° |
C18 | C17 | C16 | H4 | 180.0° | 179.8° |
C18 | C17 | C16 | C11 | 177.0° | 179.4° |
C17 | C18 | H17 | H18 | 118.4° | 119.7° |
C17 | C18 | N4 | H25 | 86.4° | 72.3° |
C20 | C16 | C17 | C11 | 177.9° | 180.0° |
C20 | C16 | C11 | C10 | 126.0° | 105.0° |
C20 | C16 | C11 | C12 | 57.7° | 75.0° |
C20 | C16 | C17 | H4 | 179.1° | 179.6° |
C16 | C20 | H5 | H6 | 119.7° | 119.9° |
C16 | C20 | C19 | H19 | 66.5° | 169.0° |
C16 | C20 | C19 | H20 | 173.5° | 70.7° |
C8 | C9 | C4 | H23 | 180.0° | 180.0° |
C9 | C8 | C7 | F | 178.3° | 180.0° |
C9 | C8 | C7 | C6 | 0.5° | 0.0° |
C8 | C9 | C4 | N2 | 174.4° | 179.7° |
C8 | C9 | C4 | C5 | 0.8° | 0.1° |
C7 | C8 | C9 | C4 | 0.7° | 0.0° |
C8 | C7 | F | C6 | 178.7° | 180.0° |
C8 | C7 | C6 | C5 | 0.2° | 0.0° |
C8 | C7 | C6 | H2 | 179.8° | 180.0° |
C7 | C8 | C9 | H23 | 179.3° | 180.0° |
C9 | C4 | N2 | C5 | 175.0° | 179.7° |
C9 | C4 | N2 | C3 | 168.8° | 145.8° |
C9 | C4 | C5 | C6 | 0.6° | 0.0° |
C9 | C4 | C5 | H1 | 179.5° | 180.0° |
C9 | C4 | N2 | H24 | 11.2° | 34.3° |
C17 | C16 | C11 | C10 | 56.0° | 75.1° |
C17 | C16 | C11 | C12 | 120.3° | 105.0° |
C17 | C16 | C20 | H5 | 145.8° | 103.6° |
C17 | C16 | C20 | H6 | 94.4° | 136.6° |
C16 | C17 | C18 | H17 | 124.6° | 103.2° |
C16 | C17 | C18 | H18 | 116.4° | 137.2° |
C16 | C11 | C10 | N3 | 5.1° | 0.0° |
C16 | C11 | C10 | C12 | 176.3° | 180.0° |
C16 | C11 | C10 | C15 | 174.6° | 180.0° |
C16 | C11 | C12 | C13 | 175.5° | 180.0° |
C11 | C16 | C17 | H4 | 3.0° | 0.4° |
C11 | C16 | C20 | H5 | 32.2° | 76.5° |
C11 | C16 | C20 | H6 | 87.6° | 43.4° |
C16 | C11 | C12 | H15 | 4.5° | 0.0° |
F | C7 | C6 | C5 | 178.5° | 180.0° |
F | C7 | C6 | H2 | 1.5° | 0.0° |
C7 | C6 | C5 | C4 | 0.3° | 0.0° |
C7 | C6 | C5 | H2 | 180.0° | 180.0° |
C7 | C6 | C5 | H1 | 179.7° | 180.0° |
C4 | N2 | C3 | H24 | 180.0° | 179.9° |
C4 | N2 | C3 | N3 | 173.6° | 174.4° |
C4 | N2 | C3 | N1 | 1.6° | 5.6° |
N2 | C4 | C5 | C6 | 174.4° | 179.7° |
N2 | C4 | C5 | H1 | 5.6° | 0.3° |
N2 | C4 | C9 | H23 | 5.6° | 0.3° |
C3 | N2 | C4 | C5 | 6.2° | 33.9° |
N2 | C3 | N3 | N1 | 174.9° | 180.0° |
N2 | C3 | N3 | C10 | 172.8° | 180.0° |
N2 | C3 | N1 | C2 | 172.9° | 180.0° |
C4 | C5 | C6 | H1 | 180.0° | 180.0° |
C4 | C5 | C6 | H2 | 179.7° | 180.0° |
C5 | C4 | C9 | H23 | 179.3° | 180.0° |
C5 | C4 | N2 | H24 | 173.8° | 146.1° |
C3 | N3 | C10 | C11 | 179.9° | 180.0° |
C3 | N3 | C10 | C15 | 0.2° | 0.0° |
N3 | C3 | N1 | C2 | 1.6° | 0.0° |
N3 | C3 | N2 | H24 | 6.3° | 5.5° |
N3 | C10 | C11 | C15 | 179.7° | 180.0° |
N3 | C10 | C11 | C12 | 178.6° | 179.9° |
C10 | N3 | C3 | N1 | 2.1° | 0.0° |
N3 | C10 | C15 | C2 | 1.8° | 0.0° |
N3 | C10 | C15 | C14 | 178.8° | 180.0° |
C10 | C11 | C12 | C13 | 0.9° | 0.1° |
C11 | C10 | C15 | C2 | 177.9° | 180.0° |
C11 | C10 | C15 | C14 | 1.5° | 0.0° |
C10 | C11 | C12 | H15 | 179.1° | 180.0° |
C12 | C11 | C10 | C15 | 1.7° | 0.1° |
C11 | C12 | C13 | H15 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.1° | 0.1° |
C11 | C12 | C13 | H3 | 179.9° | 180.0° |
C3 | N1 | C2 | C15 | 0.8° | 0.1° |
C3 | N1 | C2 | N | 178.0° | 180.0° |
N1 | C3 | N2 | H24 | 178.4° | 174.4° |
C10 | C15 | C2 | N1 | 2.4° | 0.1° |
C10 | C15 | C2 | C14 | 179.4° | 179.9° |
C10 | C15 | C14 | C13 | 0.5° | 0.0° |
C10 | C15 | C2 | N | 176.4° | 180.0° |
C10 | C15 | C14 | H16 | 179.5° | 180.0° |
C12 | C13 | C14 | C15 | 0.4° | 0.0° |
C12 | C13 | C14 | H3 | 180.0° | 179.9° |
C12 | C13 | C14 | H16 | 179.6° | 180.0° |
N1 | C2 | C15 | N | 178.7° | 179.9° |
N1 | C2 | C15 | C14 | 178.2° | 180.0° |
N1 | C2 | N | C1 | 0.1° | 0.1° |
N1 | C2 | N | H10 | 121.5° | 180.0° |
C2 | C15 | C14 | C13 | 178.9° | 179.9° |
C15 | C2 | N | C1 | 178.9° | 180.0° |
C15 | C2 | N | H10 | 57.3° | 0.1° |
C2 | C15 | C14 | H16 | 1.1° | 0.1° |
C15 | C14 | C13 | H16 | 180.0° | 180.0° |
C14 | C15 | C2 | N | 3.0° | 0.1° |
C15 | C14 | C13 | H3 | 179.6° | 180.0° |
C14 | C13 | C12 | H15 | 179.8° | 180.0° |
C2 | N | C1 | H10 | 121.6° | 180.0° |
C2 | N | C1 | C | 141.0° | 85.0° |
C2 | N | C1 | C21 | 102.6° | 155.1° |
C2 | N | C1 | H14 | 18.4° | 35.0° |
N | C1 | C | C21 | 115.5° | 120.0° |
N | C1 | C | H14 | 123.1° | 120.0° |
N | C1 | C21 | H14 | 121.4° | 120.1° |
N | C1 | C21 | C23 | 91.2° | 111.4° |
N | C1 | C21 | C22 | 160.8° | 180.0° |
N | C1 | C21 | H7 | 54.5° | 34.3° |
N | C1 | C | H11 | 180.0° | 60.0° |
N | C1 | C | H12 | 60.0° | 180.0° |
N | C1 | C | H13 | 60.0° | 60.0° |
C | C1 | C21 | H14 | 121.2° | 119.9° |
C | C1 | C21 | C23 | 151.4° | 128.6° |
C | C1 | C21 | C22 | 81.8° | 60.0° |
C | C1 | C21 | H7 | 62.9° | 85.7° |
C | C1 | N | H10 | 97.4° | 95.0° |
C1 | C | H11 | H12 | 120.0° | 120.0° |
C1 | C | H11 | H13 | 120.0° | 119.9° |
C1 | C | H12 | H13 | 120.0° | 120.0° |
C1 | C21 | C23 | C22 | 108.2° | 107.5° |
C1 | C21 | C23 | H7 | 145.7° | 145.0° |
C1 | C21 | C22 | H7 | 144.6° | 145.0° |
C1 | C21 | C22 | H8 | 0.3° | 145.0° |
C1 | C21 | C22 | H9 | 141.4° | 0.0° |
C21 | C1 | N | H10 | 19.1° | 25.0° |
C21 | C1 | C | H11 | 64.5° | 180.0° |
C21 | C1 | C | H12 | 55.6° | 59.9° |
C21 | C1 | C | H13 | 175.6° | 60.0° |
C1 | C21 | C23 | H21 | 1.4° | 0.0° |
C1 | C21 | C23 | H22 | 142.3° | 145.0° |
C21 | C23 | C22 | H21 | 109.5° | 107.5° |
C21 | C23 | C22 | H22 | 109.5° | 107.5° |
C23 | C21 | C22 | H7 | 106.2° | 107.5° |
C21 | C23 | C22 | H8 | 109.4° | 107.5° |
C21 | C23 | C22 | H9 | 109.5° | 107.5° |
C23 | C21 | C1 | H14 | 30.2° | 8.7° |
C21 | C23 | H21 | H22 | 144.6° | 145.7° |
C23 | C22 | H8 | H9 | 144.8° | 145.7° |
C22 | C23 | H21 | H22 | 144.7° | 145.7° |
C21 | C22 | H8 | H9 | 144.8° | 145.6° |
C22 | C21 | C1 | H14 | 39.4° | 59.9° |
H1 | C5 | C6 | H2 | 0.3° | 0.0° |
H3 | C13 | C12 | H15 | 0.2° | 0.0° |
H3 | C13 | C14 | H16 | 0.4° | 0.0° |
H4 | C17 | C18 | H17 | 55.3° | 76.5° |
H4 | C17 | C18 | H18 | 63.6° | 43.1° |
H5 | C20 | C19 | H19 | 53.6° | 48.7° |
H5 | C20 | C19 | H20 | 66.4° | 169.0° |
H6 | C20 | C19 | H19 | 173.4° | 71.2° |
H6 | C20 | C19 | H20 | 53.3° | 49.1° |
H7 | C21 | C22 | H8 | 144.3° | 0.0° |
H7 | C21 | C22 | H9 | 3.2° | 145.0° |
H7 | C21 | C1 | H14 | 176.0° | 154.4° |
H7 | C21 | C23 | H21 | 144.4° | 145.0° |
H7 | C21 | C23 | H22 | 3.4° | 0.0° |
H8 | C22 | C23 | H21 | 0.1° | 145.0° |
H8 | C22 | C23 | H22 | 141.1° | 0.0° |
H9 | C22 | C23 | H21 | 141.0° | 0.0° |
H9 | C22 | C23 | H22 | 0.0° | 145.1° |
H10 | N | C1 | H14 | 140.0° | 145.0° |
H11 | C | H12 | H13 | 119.9° | 120.1° |
H11 | C | C1 | H14 | 56.9° | 60.0° |
H12 | C | C1 | H14 | 176.9° | 60.0° |
H13 | C | C1 | H14 | 63.1° | 180.0° |
H17 | C18 | N4 | H25 | 34.2° | 167.4° |
H18 | C18 | N4 | H25 | 153.1° | 47.9° |
H19 | C19 | N4 | H25 | 178.9° | 65.4° |
H20 | C19 | N4 | H25 | 58.9° | 174.0° |