FQ5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C13 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
C13 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
C10 | C11 | sing | 1.51Å | 1.51Å | |
C10 | C9 | sing | 1.53Å | 1.52Å | |
N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
C11 | C12 | doub | 1.35Å | 1.36Å | Aromatic |
N1 | C12 | sing | 1.36Å | 1.35Å | Aromatic |
N1 | C14 | sing | 1.40Å | 1.41Å | |
CL | C | sing | 1.74Å | 1.74Å | |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C7 | C6 | sing | 1.53Å | 1.53Å | |
N3 | C14 | doub | 1.32Å | 1.33Å | Aromatic |
N3 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
C14 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
C8 | N | sing | 1.47Å | 1.46Å | |
N4 | C18 | sing | 1.35Å | 1.36Å | |
N4 | C19 | doub | 1.30Å | 1.31Å | |
C18 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
C | C5 | doub | 1.38Å | 1.38Å | Aromatic |
C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
C9 | N | sing | 1.47Å | 1.47Å | |
N | C21 | sing | 1.47Å | 1.46Å | |
C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
C19 | N5 | sing | 1.36Å | 1.35Å | |
C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C17 | C20 | sing | 1.47Å | 1.46Å | |
C4 | C6 | sing | 1.51Å | 1.51Å | |
C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C22 | sing | 1.53Å | 1.53Å | |
N5 | C20 | sing | 1.35Å | 1.32Å | |
C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
C20 | O | doub | 1.22Å | 1.22Å | |
C22 | C21 | sing | 1.53Å | 1.52Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C3 | H2 | sing | 1.08Å | 1.08Å | |
C6 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.08Å | 1.08Å | |
C15 | H5 | sing | 1.08Å | 1.08Å | |
C22 | H6 | sing | 1.09Å | 1.10Å | |
C22 | H7 | sing | 1.09Å | 1.10Å | |
C16 | H8 | sing | 1.08Å | 1.08Å | |
N5 | H9 | sing | 0.97Å | 1.00Å | |
C19 | H10 | sing | 1.08Å | 1.08Å | |
C12 | H11 | sing | 1.08Å | 1.08Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C9 | H14 | sing | 1.09Å | 1.10Å | |
C9 | H15 | sing | 1.09Å | 1.10Å | |
C8 | H17 | sing | 1.09Å | 1.10Å | |
C8 | H18 | sing | 1.09Å | 1.10Å | |
C7 | H19 | sing | 1.09Å | 1.10Å | |
C7 | H20 | sing | 1.09Å | 1.10Å | |
C21 | H21 | sing | 1.09Å | 1.10Å | |
C21 | H22 | sing | 1.09Å | 1.10Å | |
C5 | H23 | sing | 1.08Å | 1.08Å | |
C2 | H24 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N2 | C13 | C11 | 112.4° | 108.4° |
C13 | N2 | N1 | 104.1° | 108.2° |
N2 | C13 | H4 | 123.8° | 125.8° |
C13 | C11 | C10 | 129.1° | 126.0° |
C13 | C11 | C12 | 104.1° | 108.0° |
C11 | C13 | H4 | 123.8° | 125.8° |
C11 | C10 | C9 | 112.1° | 109.5° |
C10 | C11 | C12 | 126.8° | 126.0° |
C11 | C10 | H12 | 108.8° | 109.5° |
C11 | C10 | H13 | 108.8° | 109.5° |
C10 | C9 | N | 114.4° | 109.5° |
C9 | C10 | H12 | 108.8° | 109.5° |
C9 | C10 | H13 | 108.8° | 109.5° |
C10 | C9 | H14 | 108.2° | 109.5° |
C10 | C9 | H15 | 108.2° | 109.4° |
N2 | N1 | C12 | 111.9° | 107.8° |
N2 | N1 | C14 | 120.1° | 126.1° |
C11 | C12 | N1 | 107.5° | 107.6° |
C11 | C12 | H11 | 126.3° | 126.2° |
C12 | N1 | C14 | 127.9° | 126.1° |
N1 | C12 | H11 | 126.2° | 126.2° |
N1 | C14 | N3 | 113.7° | 120.0° |
N1 | C14 | C18 | 121.5° | 120.0° |
CL | C | C5 | 118.8° | 120.0° |
CL | C | C1 | 119.4° | 120.1° |
C8 | C7 | C6 | 111.1° | 109.3° |
C7 | C8 | N | 110.8° | 109.5° |
C7 | C8 | H17 | 109.1° | 109.5° |
C7 | C8 | H18 | 109.1° | 109.5° |
C8 | C7 | H19 | 109.1° | 109.5° |
C8 | C7 | H20 | 109.1° | 109.5° |
C7 | C6 | C4 | 112.1° | 109.5° |
C7 | C6 | C22 | 109.3° | 109.2° |
C7 | C6 | H3 | 107.7° | 109.6° |
C6 | C7 | H19 | 109.1° | 109.5° |
C6 | C7 | H20 | 109.1° | 109.5° |
C14 | N3 | C15 | 117.9° | 122.7° |
N3 | C14 | C18 | 124.1° | 119.9° |
N3 | C15 | C16 | 124.0° | 121.5° |
N3 | C15 | H5 | 118.0° | 119.3° |
C14 | C18 | N4 | 122.9° | 122.5° |
C14 | C18 | C17 | 115.1° | 118.5° |
C8 | N | C9 | 111.1° | 111.0° |
C8 | N | C21 | 108.7° | 111.2° |
N | C8 | H17 | 109.1° | 109.5° |
N | C8 | H18 | 109.1° | 109.5° |
C18 | N4 | C19 | 116.0° | 121.5° |
N4 | C18 | C17 | 122.0° | 119.0° |
N4 | C19 | N5 | 125.4° | 123.5° |
N4 | C19 | H10 | 117.3° | 118.2° |
C18 | C17 | C16 | 121.2° | 118.9° |
C18 | C17 | C20 | 118.5° | 118.2° |
C5 | C | C1 | 121.8° | 120.0° |
C | C5 | C4 | 119.7° | 120.0° |
C | C5 | H23 | 120.2° | 120.0° |
C | C1 | C2 | 118.6° | 120.0° |
C | C1 | H1 | 120.7° | 120.0° |
C15 | C16 | C17 | 117.5° | 118.5° |
C16 | C15 | H5 | 118.0° | 119.2° |
C15 | C16 | H8 | 121.3° | 120.7° |
C9 | N | C21 | 110.8° | 111.0° |
N | C9 | H14 | 108.2° | 109.5° |
N | C9 | H15 | 108.2° | 109.5° |
N | C21 | C22 | 111.0° | 109.5° |
N | C21 | H21 | 109.1° | 109.5° |
N | C21 | H22 | 109.1° | 109.4° |
C5 | C4 | C6 | 120.0° | 120.0° |
C5 | C4 | C3 | 119.0° | 120.1° |
C4 | C5 | H23 | 120.2° | 120.0° |
C19 | N5 | C20 | 122.8° | 120.5° |
C19 | N5 | H9 | 118.6° | 119.7° |
N5 | C19 | H10 | 117.3° | 118.2° |
C1 | C2 | C3 | 120.4° | 120.0° |
C2 | C1 | H1 | 120.7° | 120.0° |
C1 | C2 | H24 | 119.8° | 120.0° |
C16 | C17 | C20 | 120.3° | 122.9° |
C17 | C16 | H8 | 121.3° | 120.8° |
C17 | C20 | N5 | 115.2° | 117.2° |
C17 | C20 | O | 123.5° | 121.4° |
C6 | C4 | C3 | 121.0° | 120.0° |
C4 | C6 | C22 | 111.9° | 109.6° |
C4 | C6 | H3 | 107.9° | 109.5° |
C4 | C3 | C2 | 120.6° | 120.0° |
C4 | C3 | H2 | 119.7° | 120.0° |
C6 | C22 | C21 | 111.1° | 109.3° |
C22 | C6 | H3 | 107.8° | 109.5° |
C6 | C22 | H6 | 109.1° | 109.5° |
C6 | C22 | H7 | 109.1° | 109.5° |
N5 | C20 | O | 121.2° | 121.4° |
C20 | N5 | H9 | 118.6° | 119.7° |
C2 | C3 | H2 | 119.7° | 120.0° |
C3 | C2 | H24 | 119.8° | 120.0° |
C21 | C22 | H6 | 109.1° | 109.5° |
C21 | C22 | H7 | 109.1° | 109.5° |
C22 | C21 | H21 | 109.1° | 109.5° |
C22 | C21 | H22 | 109.1° | 109.5° |
H6 | C22 | H7 | 109.5° | 109.5° |
H12 | C10 | H13 | 109.5° | 109.4° |
H14 | C9 | H15 | 109.5° | 109.5° |
H17 | C8 | H18 | 109.5° | 109.4° |
H19 | C7 | H20 | 109.4° | 109.5° |
H21 | C21 | H22 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N2 | C13 | C11 | H4 | 180.0° | 180.0° |
N2 | C13 | C11 | C10 | 180.0° | 180.0° |
N2 | C13 | C11 | C12 | 0.2° | 0.0° |
C13 | N2 | N1 | C12 | 0.5° | 0.0° |
C13 | N2 | N1 | C14 | 176.4° | 180.0° |
C13 | C11 | C10 | C12 | 179.8° | 180.0° |
C13 | C11 | C10 | C9 | 89.4° | 90.0° |
C11 | C13 | N2 | N1 | 0.4° | 0.0° |
C13 | C11 | C12 | N1 | 0.1° | 0.0° |
C13 | C11 | C12 | H11 | 179.9° | 180.0° |
C13 | C11 | C10 | H12 | 31.0° | 150.0° |
C13 | C11 | C10 | H13 | 150.2° | 30.0° |
C11 | C10 | C9 | H12 | 120.4° | 120.0° |
C11 | C10 | C9 | H13 | 120.4° | 120.0° |
C10 | C11 | C12 | N1 | 179.7° | 180.0° |
C11 | C10 | C9 | N | 175.6° | 180.0° |
C10 | C11 | C13 | H4 | 0.0° | 0.0° |
C10 | C11 | C12 | H11 | 0.3° | 0.1° |
C11 | C10 | H12 | H13 | 118.8° | 120.0° |
C11 | C10 | C9 | H14 | 54.9° | 60.0° |
C11 | C10 | C9 | H15 | 63.7° | 60.0° |
C9 | C10 | C11 | C12 | 90.4° | 90.0° |
C10 | C9 | N | C8 | 86.2° | 65.8° |
C10 | C9 | N | H14 | 120.7° | 120.0° |
C10 | C9 | N | H15 | 120.7° | 119.9° |
C10 | C9 | N | C21 | 152.9° | 170.0° |
C9 | C10 | H12 | H13 | 118.8° | 120.0° |
C10 | C9 | H14 | H15 | 117.8° | 120.0° |
N2 | N1 | C12 | C11 | 0.4° | 0.0° |
N2 | N1 | C12 | C14 | 176.6° | 180.0° |
N2 | N1 | C14 | N3 | 2.3° | 155.3° |
N2 | N1 | C14 | C18 | 173.0° | 25.0° |
N1 | N2 | C13 | H4 | 179.6° | 180.0° |
N2 | N1 | C12 | H11 | 179.6° | 179.9° |
C11 | C12 | N1 | H11 | 180.0° | 180.0° |
C11 | C12 | N1 | C14 | 176.2° | 180.0° |
C12 | C11 | C13 | H4 | 179.8° | 180.0° |
C12 | C11 | C10 | H12 | 149.3° | 30.0° |
C12 | C11 | C10 | H13 | 30.0° | 150.0° |
C12 | N1 | C14 | N3 | 174.1° | 24.7° |
C12 | N1 | C14 | C18 | 3.4° | 155.0° |
N1 | C14 | N3 | C18 | 170.4° | 179.7° |
N1 | C14 | N3 | C15 | 166.0° | 179.7° |
N1 | C14 | C18 | N4 | 18.6° | 0.3° |
N1 | C14 | C18 | C17 | 163.3° | 179.8° |
C14 | N1 | C12 | H11 | 3.8° | 0.0° |
CL | C | C5 | C1 | 179.6° | 180.0° |
CL | C | C5 | C4 | 179.3° | 179.5° |
CL | C | C1 | C2 | 179.4° | 180.0° |
CL | C | C1 | H1 | 0.6° | 0.3° |
CL | C | C5 | H23 | 0.7° | 0.3° |
C8 | C7 | C6 | H19 | 120.2° | 119.9° |
C8 | C7 | C6 | H20 | 120.3° | 120.0° |
C7 | C8 | N | H17 | 120.2° | 120.0° |
C7 | C8 | N | H18 | 120.2° | 120.0° |
C7 | C8 | N | C9 | 175.3° | 174.2° |
C7 | C8 | N | C21 | 62.5° | 61.8° |
C8 | C7 | C6 | C4 | 176.9° | 177.6° |
C8 | C7 | C6 | C22 | 52.2° | 57.6° |
C8 | C7 | C6 | H3 | 64.6° | 62.3° |
C7 | C8 | H17 | H18 | 119.4° | 119.9° |
C8 | C7 | H19 | H20 | 119.2° | 120.1° |
C6 | C7 | C8 | N | 58.6° | 59.1° |
C7 | C6 | C4 | C5 | 71.9° | 59.2° |
C7 | C6 | C4 | C22 | 123.2° | 119.7° |
C7 | C6 | C4 | H3 | 118.4° | 120.2° |
C7 | C6 | C4 | C3 | 107.9° | 120.3° |
C7 | C6 | C22 | H3 | 116.8° | 120.0° |
C7 | C6 | C22 | C21 | 51.9° | 57.7° |
C7 | C6 | C22 | H6 | 172.2° | 177.6° |
C7 | C6 | C22 | H7 | 68.3° | 62.3° |
C6 | C7 | C8 | H17 | 178.8° | 60.9° |
C6 | C7 | C8 | H18 | 61.6° | 179.2° |
C6 | C7 | H19 | H20 | 119.3° | 120.1° |
N3 | C14 | C18 | N4 | 171.7° | 179.9° |
N3 | C14 | C18 | C17 | 6.4° | 0.1° |
C14 | N3 | C15 | C16 | 0.3° | 0.0° |
C14 | N3 | C15 | H5 | 179.7° | 180.0° |
C15 | N3 | C14 | C18 | 4.4° | 0.0° |
N3 | C15 | C16 | H5 | 180.0° | 180.0° |
N3 | C15 | C16 | C17 | 2.6° | 0.0° |
N3 | C15 | C16 | H8 | 177.4° | 179.9° |
C14 | C18 | N4 | C17 | 178.0° | 179.9° |
C14 | C18 | N4 | C19 | 178.7° | 180.0° |
C14 | C18 | C17 | C16 | 3.8° | 0.1° |
C14 | C18 | C17 | C20 | 178.6° | 180.0° |
C8 | N | C9 | C21 | 120.9° | 124.2° |
C8 | N | C21 | C22 | 62.3° | 61.8° |
C8 | N | C9 | H14 | 153.1° | 174.2° |
C8 | N | C9 | H15 | 34.6° | 54.2° |
N | C8 | H17 | H18 | 119.4° | 120.0° |
N | C8 | C7 | H19 | 178.8° | 60.8° |
N | C8 | C7 | H20 | 61.7° | 179.1° |
C8 | N | C21 | H21 | 177.4° | 58.3° |
C8 | N | C21 | H22 | 57.9° | 178.2° |
C18 | N4 | C19 | N5 | 1.6° | 0.0° |
N4 | C18 | C17 | C16 | 174.3° | 179.9° |
N4 | C18 | C17 | C20 | 3.3° | 0.1° |
C18 | N4 | C19 | H10 | 178.4° | 180.0° |
C19 | N4 | C18 | C17 | 0.8° | 0.1° |
N4 | C19 | N5 | H10 | 180.0° | 180.0° |
N4 | C19 | N5 | C20 | 1.2° | 0.0° |
N4 | C19 | N5 | H9 | 178.8° | 180.0° |
C18 | C17 | C16 | C15 | 0.2° | 0.0° |
C18 | C17 | C16 | C20 | 177.6° | 180.0° |
C18 | C17 | C20 | N5 | 3.5° | 0.0° |
C18 | C17 | C20 | O | 172.5° | 180.0° |
C18 | C17 | C16 | H8 | 179.7° | 180.0° |
C | C5 | C4 | H23 | 180.0° | 179.8° |
C5 | C | C1 | C2 | 0.2° | 0.0° |
C | C5 | C4 | C6 | 179.6° | 179.7° |
C | C5 | C4 | C3 | 0.2° | 0.7° |
C5 | C | C1 | H1 | 179.8° | 179.7° |
C1 | C | C5 | C4 | 0.3° | 0.5° |
C | C1 | C2 | H1 | 180.0° | 179.7° |
C | C1 | C2 | C3 | 0.0° | 0.2° |
C1 | C | C5 | H23 | 179.7° | 179.7° |
C | C1 | C2 | H24 | 180.0° | 179.7° |
C15 | C16 | C17 | H8 | 180.0° | 179.9° |
C15 | C16 | C17 | C20 | 177.3° | 180.0° |
C9 | N | C21 | C22 | 175.4° | 174.2° |
N | C9 | C10 | H12 | 64.0° | 60.0° |
N | C9 | C10 | H13 | 55.2° | 60.0° |
N | C9 | H14 | H15 | 117.7° | 120.0° |
C9 | N | C8 | H17 | 55.1° | 65.8° |
C9 | N | C8 | H18 | 64.5° | 54.1° |
C9 | N | C21 | H21 | 55.1° | 65.8° |
C9 | N | C21 | H22 | 64.4° | 54.2° |
N | C21 | C22 | C6 | 58.1° | 59.2° |
N | C21 | C22 | H21 | 120.2° | 120.1° |
N | C21 | C22 | H22 | 120.2° | 120.0° |
N | C21 | C22 | H6 | 178.3° | 179.1° |
N | C21 | C22 | H7 | 62.2° | 60.7° |
C21 | N | C9 | H14 | 32.2° | 50.0° |
C21 | N | C9 | H15 | 86.3° | 70.0° |
C21 | N | C8 | H17 | 177.3° | 58.3° |
C21 | N | C8 | H18 | 57.7° | 178.2° |
N | C21 | H21 | H22 | 119.3° | 119.9° |
C5 | C4 | C6 | C3 | 179.8° | 179.6° |
C5 | C4 | C6 | C22 | 51.3° | 60.5° |
C5 | C4 | C3 | C2 | 0.1° | 0.5° |
C5 | C4 | C3 | H2 | 179.9° | 179.5° |
C5 | C4 | C6 | H3 | 169.7° | 179.4° |
C19 | N5 | C20 | C17 | 1.4° | 0.1° |
C19 | N5 | C20 | H9 | 180.0° | 179.9° |
C19 | N5 | C20 | O | 174.7° | 179.9° |
C1 | C2 | C3 | C4 | 0.2° | 0.1° |
C1 | C2 | C3 | H24 | 180.0° | 179.9° |
C1 | C2 | C3 | H2 | 179.8° | 180.0° |
C16 | C17 | C20 | N5 | 174.1° | 180.0° |
C16 | C17 | C20 | O | 9.9° | 0.0° |
C17 | C16 | C15 | H5 | 177.4° | 180.0° |
C17 | C20 | N5 | O | 176.1° | 180.0° |
C20 | C17 | C16 | H8 | 2.7° | 0.1° |
C17 | C20 | N5 | H9 | 178.6° | 180.0° |
C4 | C6 | C22 | H3 | 118.5° | 120.1° |
C6 | C4 | C3 | C2 | 179.9° | 179.9° |
C4 | C6 | C22 | C21 | 176.7° | 177.6° |
C6 | C4 | C3 | H2 | 0.1° | 0.1° |
C4 | C6 | C22 | H6 | 63.1° | 62.5° |
C4 | C6 | C22 | H7 | 56.5° | 57.6° |
C4 | C6 | C7 | H19 | 62.9° | 57.6° |
C4 | C6 | C7 | H20 | 56.6° | 62.5° |
C6 | C4 | C5 | H23 | 0.4° | 0.1° |
C3 | C4 | C6 | C22 | 128.9° | 120.0° |
C4 | C3 | C2 | H2 | 180.0° | 180.0° |
C3 | C4 | C6 | H3 | 10.5° | 0.2° |
C3 | C4 | C5 | H23 | 179.8° | 179.5° |
C4 | C3 | C2 | H24 | 179.8° | 180.0° |
C6 | C22 | C21 | H6 | 120.2° | 119.9° |
C6 | C22 | C21 | H7 | 120.2° | 119.9° |
C6 | C22 | H6 | H7 | 119.3° | 120.1° |
C22 | C6 | C7 | H19 | 172.5° | 62.3° |
C22 | C6 | C7 | H20 | 68.0° | 177.6° |
C6 | C22 | C21 | H21 | 178.3° | 60.8° |
C6 | C22 | C21 | H22 | 62.1° | 179.2° |
C20 | N5 | C19 | H10 | 178.8° | 180.0° |
C3 | C2 | C1 | H1 | 180.0° | 179.9° |
O | C20 | N5 | H9 | 5.4° | 0.0° |
C21 | C22 | C6 | H3 | 64.8° | 62.3° |
C21 | C22 | H6 | H7 | 119.2° | 120.1° |
C22 | C21 | H21 | H22 | 119.3° | 120.0° |
H1 | C1 | C2 | H24 | 0.0° | 0.0° |
H2 | C3 | C2 | H24 | 0.2° | 0.1° |
H3 | C6 | C22 | H6 | 55.4° | 57.6° |
H3 | C6 | C22 | H7 | 174.9° | 177.7° |
H3 | C6 | C7 | H19 | 55.7° | 177.8° |
H3 | C6 | C7 | H20 | 175.2° | 57.7° |
H5 | C15 | C16 | H8 | 2.6° | 0.1° |
H6 | C22 | C21 | H21 | 61.4° | 59.1° |
H6 | C22 | C21 | H22 | 58.1° | 60.9° |
H7 | C22 | C21 | H21 | 58.1° | 179.2° |
H7 | C22 | C21 | H22 | 177.6° | 59.2° |
H9 | N5 | C19 | H10 | 1.2° | 0.1° |
H12 | C10 | C9 | H14 | 175.3° | 180.0° |
H12 | C10 | C9 | H15 | 56.7° | 60.0° |
H13 | C10 | C9 | H14 | 65.5° | 60.0° |
H13 | C10 | C9 | H15 | 175.9° | 179.9° |
H17 | C8 | C7 | H19 | 61.0° | 179.2° |
H17 | C8 | C7 | H20 | 58.5° | 59.1° |
H18 | C8 | C7 | H19 | 58.6° | 59.3° |
H18 | C8 | C7 | H20 | 178.1° | 60.8° |