QRF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
C7 | N1 | sing | 1.31Å | 1.32Å | Aromatic |
C8 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
C13 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
C5 | N | sing | 1.40Å | 1.41Å | |
N | C4 | sing | 1.35Å | 1.34Å | |
C4 | C3 | sing | 1.51Å | 1.52Å | |
C4 | O | doub | 1.21Å | 1.23Å | |
C3 | C2 | sing | 1.51Å | 1.51Å | |
C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
C | CL | sing | 1.74Å | 1.74Å | |
C | C16 | doub | 1.38Å | 1.38Å | Aromatic |
C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
C15 | N2 | sing | 1.40Å | 1.39Å | |
C20 | N2 | sing | 1.47Å | 1.46Å | |
C20 | C19 | sing | 1.53Å | 1.51Å | |
N2 | C17 | sing | 1.47Å | 1.46Å | |
C17 | C18 | sing | 1.53Å | 1.51Å | |
C19 | N3 | sing | 1.47Å | 1.47Å | |
C23 | C24 | sing | 1.40Å | 1.42Å | Aromatic |
C23 | C22 | doub | 1.37Å | 1.35Å | Aromatic |
C18 | N3 | sing | 1.47Å | 1.47Å | |
N3 | C21 | sing | 1.35Å | 1.34Å | |
C24 | C25 | doub | 1.35Å | 1.33Å | Aromatic |
C22 | C21 | sing | 1.47Å | 1.49Å | |
C22 | O2 | sing | 1.35Å | 1.37Å | Aromatic |
C21 | O1 | doub | 1.22Å | 1.23Å | |
C25 | O2 | sing | 1.34Å | 1.37Å | Aromatic |
C6 | H1 | sing | 1.08Å | 1.08Å | |
C7 | H2 | sing | 1.08Å | 1.08Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
C20 | H6 | sing | 1.09Å | 1.10Å | |
C20 | H7 | sing | 1.09Å | 1.10Å | |
C24 | H8 | sing | 1.08Å | 1.08Å | |
C25 | H9 | sing | 1.08Å | 1.08Å | |
C23 | H10 | sing | 1.08Å | 1.08Å | |
C18 | H11 | sing | 1.09Å | 1.10Å | |
C18 | H12 | sing | 1.09Å | 1.10Å | |
C19 | H13 | sing | 1.09Å | 1.10Å | |
C19 | H14 | sing | 1.09Å | 1.10Å | |
C16 | H15 | sing | 1.08Å | 1.08Å | |
C14 | H16 | sing | 1.08Å | 1.08Å | |
C1 | H17 | sing | 1.08Å | 1.08Å | |
C3 | H18 | sing | 1.09Å | 1.10Å | |
C3 | H19 | sing | 1.09Å | 1.10Å | |
N | H20 | sing | 0.97Å | 1.00Å | |
C12 | H21 | sing | 1.08Å | 1.08Å | |
C11 | H22 | sing | 1.08Å | 1.08Å | |
C9 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C9 | C8 | 120.6° | 119.5° |
C9 | C10 | C11 | 120.6° | 121.1° |
C9 | C10 | H3 | 119.7° | 119.4° |
C10 | C9 | H23 | 119.7° | 120.3° |
C9 | C8 | C7 | 123.1° | 122.0° |
C9 | C8 | C13 | 119.1° | 119.3° |
C8 | C9 | H23 | 119.7° | 120.2° |
C10 | C11 | C12 | 120.7° | 121.0° |
C11 | C10 | H3 | 119.7° | 119.5° |
C10 | C11 | H22 | 119.7° | 119.5° |
C8 | C7 | N1 | 124.2° | 120.2° |
C7 | C8 | C13 | 117.8° | 118.7° |
C8 | C7 | H2 | 117.9° | 119.9° |
C7 | N1 | C6 | 117.7° | 122.9° |
N1 | C7 | H2 | 117.9° | 119.9° |
C8 | C13 | C12 | 118.2° | 119.6° |
C8 | C13 | C5 | 118.0° | 118.2° |
N1 | C6 | C5 | 124.9° | 121.6° |
N1 | C6 | H1 | 117.5° | 119.2° |
C11 | C12 | C13 | 120.9° | 119.4° |
C11 | C12 | H21 | 119.6° | 120.3° |
C12 | C11 | H22 | 119.7° | 119.5° |
C12 | C13 | C5 | 123.8° | 122.1° |
C13 | C12 | H21 | 119.6° | 120.3° |
C13 | C5 | C6 | 117.4° | 118.4° |
C13 | C5 | N | 118.5° | 120.8° |
C6 | C5 | N | 123.3° | 120.8° |
C5 | C6 | H1 | 117.6° | 119.2° |
C5 | N | C4 | 126.3° | 119.9° |
C5 | N | H20 | 116.8° | 120.0° |
N | C4 | C3 | 115.1° | 120.0° |
N | C4 | O | 123.0° | 120.0° |
C4 | N | H20 | 116.8° | 120.0° |
C3 | C4 | O | 121.9° | 120.0° |
C4 | C3 | C2 | 111.9° | 109.5° |
C4 | C3 | H18 | 108.8° | 109.5° |
C4 | C3 | H19 | 108.9° | 109.4° |
C3 | C2 | C1 | 120.1° | 120.0° |
C3 | C2 | C14 | 120.3° | 120.0° |
C2 | C3 | H18 | 108.9° | 109.5° |
C2 | C3 | H19 | 108.9° | 109.5° |
C1 | C2 | C14 | 119.6° | 120.1° |
C2 | C1 | C | 119.4° | 120.1° |
C2 | C1 | H17 | 120.3° | 119.9° |
C2 | C14 | C15 | 120.8° | 120.0° |
C2 | C14 | H16 | 119.6° | 120.0° |
C1 | C | CL | 119.0° | 120.0° |
C1 | C | C16 | 122.0° | 120.1° |
C | C1 | H17 | 120.3° | 120.0° |
C14 | C15 | C16 | 118.9° | 119.9° |
C14 | C15 | N2 | 120.4° | 120.1° |
C15 | C14 | H16 | 119.6° | 120.0° |
CL | C | C16 | 119.0° | 120.0° |
C | C16 | C15 | 119.3° | 119.9° |
C | C16 | H15 | 120.4° | 120.0° |
C16 | C15 | N2 | 120.5° | 120.0° |
C15 | C16 | H15 | 120.3° | 120.1° |
C15 | N2 | C20 | 117.9° | 111.0° |
C15 | N2 | C17 | 114.6° | 111.1° |
N2 | C20 | C19 | 110.1° | 109.3° |
C20 | N2 | C17 | 109.6° | 111.4° |
N2 | C20 | H6 | 109.3° | 109.5° |
N2 | C20 | H7 | 109.3° | 109.5° |
C20 | C19 | N3 | 110.7° | 108.5° |
C19 | C20 | H6 | 109.3° | 109.7° |
C19 | C20 | H7 | 109.3° | 109.3° |
C20 | C19 | H13 | 109.2° | 109.7° |
C20 | C19 | H14 | 109.2° | 109.6° |
N2 | C17 | C18 | 109.7° | 109.3° |
N2 | C17 | H4 | 109.4° | 109.5° |
N2 | C17 | H5 | 109.4° | 109.5° |
C17 | C18 | N3 | 110.6° | 108.5° |
C18 | C17 | H4 | 109.4° | 109.5° |
C18 | C17 | H5 | 109.4° | 109.5° |
C17 | C18 | H11 | 109.2° | 109.6° |
C17 | C18 | H12 | 109.2° | 109.6° |
C19 | N3 | C18 | 116.4° | 118.3° |
C19 | N3 | C21 | 124.3° | 120.9° |
N3 | C19 | H13 | 109.2° | 109.6° |
N3 | C19 | H14 | 109.2° | 109.6° |
C24 | C23 | C22 | 106.6° | 106.7° |
C23 | C24 | C25 | 106.8° | 107.2° |
C23 | C24 | H8 | 126.6° | 126.4° |
C24 | C23 | H10 | 126.7° | 126.7° |
C23 | C22 | C21 | 136.7° | 126.0° |
C23 | C22 | O2 | 109.8° | 108.0° |
C22 | C23 | H10 | 126.7° | 126.6° |
C18 | N3 | C21 | 118.6° | 120.8° |
N3 | C18 | H11 | 109.2° | 109.7° |
N3 | C18 | H12 | 109.2° | 109.6° |
N3 | C21 | C22 | 120.0° | 119.9° |
N3 | C21 | O1 | 122.4° | 120.0° |
C24 | C25 | O2 | 110.7° | 108.7° |
C25 | C24 | H8 | 126.6° | 126.4° |
C24 | C25 | H9 | 124.7° | 125.6° |
C21 | C22 | O2 | 113.4° | 126.0° |
C22 | C21 | O1 | 117.6° | 120.0° |
C22 | O2 | C25 | 106.2° | 109.4° |
O2 | C25 | H9 | 124.6° | 125.6° |
H4 | C17 | H5 | 109.5° | 109.6° |
H6 | C20 | H7 | 109.5° | 109.5° |
H11 | C18 | H12 | 109.4° | 109.8° |
H13 | C19 | H14 | 109.5° | 109.8° |
H18 | C3 | H19 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C9 | C8 | H23 | 180.0° | 180.0° |
C9 | C10 | C11 | H3 | 180.0° | 179.9° |
C10 | C9 | C8 | C7 | 178.9° | 180.0° |
C10 | C9 | C8 | C13 | 0.0° | 0.1° |
C9 | C10 | C11 | C12 | 0.2° | 0.0° |
C9 | C10 | C11 | H22 | 179.8° | 180.0° |
C8 | C9 | C10 | C11 | 0.1° | 0.1° |
C9 | C8 | C7 | C13 | 178.9° | 179.9° |
C9 | C8 | C7 | N1 | 178.6° | 180.0° |
C9 | C8 | C13 | C12 | 0.5° | 0.0° |
C9 | C8 | C13 | C5 | 178.0° | 179.9° |
C9 | C8 | C7 | H2 | 1.4° | 0.1° |
C8 | C9 | C10 | H3 | 179.9° | 180.0° |
C10 | C11 | C12 | H22 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.6° | 0.0° |
C10 | C11 | C12 | H21 | 179.4° | 180.0° |
C11 | C10 | C9 | H23 | 179.9° | 180.0° |
C8 | C7 | N1 | H2 | 180.0° | 179.9° |
C8 | C7 | N1 | C6 | 0.1° | 0.1° |
C7 | C8 | C13 | C12 | 179.5° | 180.0° |
C7 | C8 | C13 | C5 | 1.0° | 0.0° |
C7 | C8 | C9 | H23 | 1.0° | 0.1° |
N1 | C7 | C8 | C13 | 0.3° | 0.1° |
C7 | N1 | C6 | C5 | 0.6° | 0.1° |
C7 | N1 | C6 | H1 | 179.4° | 180.0° |
C8 | C13 | C12 | C11 | 0.8° | 0.0° |
C8 | C13 | C12 | C5 | 178.4° | 180.0° |
C8 | C13 | C5 | C6 | 1.4° | 0.0° |
C8 | C13 | C5 | N | 168.9° | 180.0° |
C13 | C8 | C7 | H2 | 179.7° | 180.0° |
C8 | C13 | C12 | H21 | 179.2° | 180.0° |
C13 | C8 | C9 | H23 | 179.9° | 180.0° |
N1 | C6 | C5 | C13 | 1.3° | 0.0° |
N1 | C6 | C5 | H1 | 180.0° | 180.0° |
N1 | C6 | C5 | N | 168.6° | 180.0° |
C6 | N1 | C7 | H2 | 179.9° | 180.0° |
C11 | C12 | C13 | H21 | 180.0° | 180.0° |
C11 | C12 | C13 | C5 | 177.6° | 180.0° |
C12 | C11 | C10 | H3 | 179.8° | 180.0° |
C12 | C13 | C5 | C6 | 179.8° | 180.0° |
C12 | C13 | C5 | N | 9.5° | 0.0° |
C13 | C12 | C11 | H22 | 179.4° | 180.0° |
C13 | C5 | C6 | N | 169.8° | 180.0° |
C13 | C5 | N | C4 | 90.8° | 146.4° |
C13 | C5 | C6 | H1 | 178.7° | 180.0° |
C13 | C5 | N | H20 | 89.2° | 33.7° |
C5 | C13 | C12 | H21 | 2.4° | 0.0° |
C6 | C5 | N | C4 | 78.9° | 33.6° |
C6 | C5 | N | H20 | 101.1° | 146.4° |
C5 | N | C4 | H20 | 180.0° | 179.9° |
C5 | N | C4 | C3 | 179.9° | 174.7° |
C5 | N | C4 | O | 0.8° | 5.4° |
N | C5 | C6 | H1 | 11.5° | 0.0° |
N | C4 | C3 | O | 179.4° | 179.9° |
N | C4 | C3 | C2 | 158.0° | 180.0° |
N | C4 | C3 | H18 | 81.6° | 60.0° |
N | C4 | C3 | H19 | 37.6° | 60.0° |
C4 | C3 | C2 | H18 | 120.4° | 120.0° |
C4 | C3 | C2 | H19 | 120.4° | 120.0° |
C4 | C3 | C2 | C1 | 108.5° | 90.0° |
C4 | C3 | C2 | C14 | 69.7° | 90.8° |
C4 | C3 | H18 | H19 | 118.9° | 120.0° |
C3 | C4 | N | H20 | 0.1° | 5.2° |
O | C4 | C3 | C2 | 22.7° | 0.0° |
O | C4 | C3 | H18 | 97.7° | 120.0° |
O | C4 | C3 | H19 | 143.0° | 120.0° |
O | C4 | N | H20 | 179.2° | 174.7° |
C3 | C2 | C1 | C14 | 178.3° | 179.2° |
C3 | C2 | C1 | C | 177.8° | 180.0° |
C3 | C2 | C14 | C15 | 176.4° | 179.7° |
C3 | C2 | C14 | H16 | 3.6° | 0.3° |
C3 | C2 | C1 | H17 | 2.2° | 0.7° |
C2 | C3 | H18 | H19 | 118.9° | 120.0° |
C2 | C1 | C | H17 | 180.0° | 179.3° |
C1 | C2 | C14 | C15 | 1.9° | 0.5° |
C2 | C1 | C | CL | 178.1° | 179.4° |
C2 | C1 | C | C16 | 0.2° | 0.5° |
C1 | C2 | C14 | H16 | 178.1° | 179.5° |
C1 | C2 | C3 | H18 | 131.1° | 30.0° |
C1 | C2 | C3 | H19 | 11.8° | 150.0° |
C14 | C2 | C1 | C | 0.5° | 0.8° |
C2 | C14 | C15 | H16 | 180.0° | 180.0° |
C2 | C14 | C15 | C16 | 2.7° | 0.0° |
C2 | C14 | C15 | N2 | 171.5° | 179.7° |
C14 | C2 | C1 | H17 | 179.5° | 179.9° |
C14 | C2 | C3 | H18 | 50.6° | 149.2° |
C14 | C2 | C3 | H19 | 169.9° | 29.2° |
C1 | C | CL | C16 | 178.0° | 180.0° |
C1 | C | C16 | C15 | 0.6° | 0.0° |
C1 | C | C16 | H15 | 179.3° | 180.0° |
C14 | C15 | C16 | C | 2.1° | 0.3° |
C14 | C15 | C16 | N2 | 174.2° | 179.7° |
C14 | C15 | N2 | C20 | 32.7° | 179.7° |
C14 | C15 | N2 | C17 | 98.5° | 55.1° |
C14 | C15 | C16 | H15 | 177.9° | 179.7° |
CL | C | C16 | C15 | 177.2° | 180.0° |
CL | C | C16 | H15 | 2.8° | 0.0° |
CL | C | C1 | H17 | 1.9° | 0.2° |
C | C16 | C15 | H15 | 180.0° | 180.0° |
C | C16 | C15 | N2 | 172.1° | 180.0° |
C16 | C | C1 | H17 | 179.8° | 179.8° |
C16 | C15 | N2 | C20 | 153.2° | 0.1° |
C16 | C15 | N2 | C17 | 75.6° | 124.6° |
C16 | C15 | C14 | H16 | 177.3° | 180.0° |
C15 | N2 | C20 | C17 | 133.4° | 124.4° |
C15 | N2 | C20 | C19 | 163.2° | 172.7° |
C15 | N2 | C17 | C18 | 161.1° | 172.8° |
C15 | N2 | C17 | H4 | 41.1° | 67.3° |
C15 | N2 | C17 | H5 | 78.8° | 52.8° |
C15 | N2 | C20 | H6 | 76.8° | 52.5° |
C15 | N2 | C20 | H7 | 43.1° | 67.6° |
N2 | C15 | C16 | H15 | 7.9° | 0.0° |
N2 | C15 | C14 | H16 | 8.6° | 0.3° |
N2 | C20 | C19 | H6 | 120.1° | 120.1° |
N2 | C20 | C19 | H7 | 120.1° | 119.8° |
C20 | N2 | C17 | C18 | 63.8° | 62.9° |
N2 | C20 | C19 | N3 | 53.3° | 53.8° |
C20 | N2 | C17 | H4 | 176.2° | 57.1° |
C20 | N2 | C17 | H5 | 56.3° | 177.2° |
N2 | C20 | H6 | H7 | 119.7° | 120.1° |
N2 | C20 | C19 | H13 | 173.5° | 66.0° |
N2 | C20 | C19 | H14 | 66.8° | 173.5° |
C19 | C20 | N2 | C17 | 63.4° | 62.9° |
C20 | C19 | N3 | H13 | 120.2° | 119.8° |
C20 | C19 | N3 | H14 | 120.2° | 119.7° |
C20 | C19 | N3 | C18 | 46.8° | 51.5° |
C20 | C19 | N3 | C21 | 142.8° | 128.9° |
C19 | C20 | H6 | H7 | 119.7° | 120.0° |
C20 | C19 | H13 | H14 | 119.5° | 120.4° |
N2 | C17 | C18 | H4 | 120.0° | 119.9° |
N2 | C17 | C18 | H5 | 120.1° | 120.0° |
N2 | C17 | C18 | N3 | 54.3° | 53.8° |
N2 | C17 | H4 | H5 | 119.9° | 120.1° |
C17 | N2 | C20 | H6 | 56.7° | 176.9° |
C17 | N2 | C20 | H7 | 176.5° | 56.8° |
N2 | C17 | C18 | H11 | 65.9° | 173.6° |
N2 | C17 | C18 | H12 | 174.4° | 65.9° |
C17 | C18 | N3 | C19 | 47.3° | 51.4° |
C17 | C18 | N3 | H11 | 120.2° | 119.7° |
C17 | C18 | N3 | H12 | 120.2° | 119.6° |
C17 | C18 | N3 | C21 | 141.8° | 128.9° |
C18 | C17 | H4 | H5 | 119.9° | 120.0° |
C17 | C18 | H11 | H12 | 119.5° | 120.4° |
C19 | N3 | C18 | C21 | 171.0° | 179.7° |
C19 | N3 | C21 | C22 | 28.1° | 6.4° |
C19 | N3 | C21 | O1 | 150.4° | 173.7° |
N3 | C19 | C20 | H6 | 66.7° | 173.8° |
N3 | C19 | C20 | H7 | 173.4° | 66.0° |
C19 | N3 | C18 | H11 | 72.9° | 171.2° |
C19 | N3 | C18 | H12 | 167.4° | 68.2° |
N3 | C19 | H13 | H14 | 119.4° | 120.5° |
C24 | C23 | C22 | H10 | 180.0° | 179.6° |
C23 | C24 | C25 | H8 | 180.0° | 179.7° |
C24 | C23 | C22 | C21 | 175.5° | 179.9° |
C24 | C23 | C22 | O2 | 0.1° | 0.4° |
C23 | C24 | C25 | O2 | 0.2° | 0.2° |
C23 | C24 | C25 | H9 | 179.8° | 180.0° |
C23 | C22 | C21 | N3 | 49.2° | 172.5° |
C22 | C23 | C24 | C25 | 0.0° | 0.4° |
C23 | C22 | C21 | O2 | 175.5° | 179.7° |
C23 | C22 | C21 | O1 | 132.3° | 7.5° |
C23 | C22 | O2 | C25 | 0.2° | 0.3° |
C22 | C23 | C24 | H8 | 180.0° | 179.8° |
C18 | N3 | C21 | C22 | 161.7° | 173.9° |
C18 | N3 | C21 | O1 | 19.9° | 6.0° |
N3 | C18 | C17 | H4 | 174.3° | 66.1° |
N3 | C18 | C17 | H5 | 65.8° | 173.8° |
N3 | C18 | H11 | H12 | 119.4° | 120.5° |
C18 | N3 | C19 | H13 | 166.9° | 68.3° |
C18 | N3 | C19 | H14 | 73.4° | 171.2° |
N3 | C21 | C22 | O1 | 178.6° | 179.9° |
N3 | C21 | C22 | O2 | 135.3° | 7.1° |
C21 | N3 | C18 | H11 | 98.0° | 9.2° |
C21 | N3 | C18 | H12 | 21.6° | 111.5° |
C21 | N3 | C19 | H13 | 22.6° | 111.4° |
C21 | N3 | C19 | H14 | 97.0° | 9.2° |
C24 | C25 | O2 | C22 | 0.3° | 0.0° |
C24 | C25 | O2 | H9 | 180.0° | 179.8° |
C25 | C24 | C23 | H10 | 179.9° | 180.0° |
C21 | C22 | O2 | C25 | 176.5° | 180.0° |
C21 | C22 | C23 | H10 | 4.5° | 0.2° |
O2 | C22 | C21 | O1 | 43.3° | 172.8° |
C22 | O2 | C25 | H9 | 179.7° | 179.7° |
O2 | C22 | C23 | H10 | 179.9° | 179.9° |
O2 | C25 | C24 | H8 | 179.8° | 180.0° |
H3 | C10 | C11 | H22 | 0.2° | 0.1° |
H3 | C10 | C9 | H23 | 0.1° | 0.1° |
H4 | C17 | C18 | H11 | 54.1° | 53.6° |
H4 | C17 | C18 | H12 | 65.5° | 174.2° |
H5 | C17 | C18 | H11 | 174.0° | 66.5° |
H5 | C17 | C18 | H12 | 54.4° | 54.1° |
H6 | C20 | C19 | H13 | 53.4° | 54.1° |
H6 | C20 | C19 | H14 | 173.1° | 66.5° |
H7 | C20 | C19 | H13 | 66.4° | 174.2° |
H7 | C20 | C19 | H14 | 53.2° | 53.7° |
H8 | C24 | C25 | H9 | 0.2° | 0.3° |
H8 | C24 | C23 | H10 | 0.0° | 0.2° |
H21 | C12 | C11 | H22 | 0.6° | 0.0° |