FQG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
C11 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
C20 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
C20 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
C16 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
N3 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
C23 | N1 | sing | 1.46Å | 1.45Å | |
C23 | C24 | sing | 1.53Å | 1.51Å | |
C14 | N4 | sing | 1.40Å | 1.40Å | |
C14 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
N5 | N4 | sing | 1.40Å | 1.35Å | Aromatic |
N5 | C18 | doub | 1.32Å | 1.33Å | Aromatic |
N1 | C1 | sing | 1.35Å | 1.37Å | |
C21 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
N4 | C15 | sing | 1.36Å | 1.37Å | Aromatic |
C9 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
C9 | C8 | sing | 1.48Å | 1.47Å | |
C1 | C18 | sing | 1.48Å | 1.45Å | |
C1 | O1 | doub | 1.22Å | 1.22Å | |
C18 | C19 | sing | 1.41Å | 1.42Å | Aromatic |
C15 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
C15 | N2 | sing | 1.39Å | 1.38Å | |
C25 | C24 | sing | 1.53Å | 1.51Å | |
N2 | C2 | sing | 1.35Å | 1.37Å | |
C24 | C26 | sing | 1.53Å | 1.51Å | |
C24 | O3 | sing | 1.43Å | 1.42Å | |
C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
C8 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
C3 | CL2 | sing | 1.74Å | 1.73Å | |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C2 | C6 | sing | 1.48Å | 1.48Å | |
C2 | O2 | doub | 1.22Å | 1.23Å | |
C6 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | CL1 | sing | 1.74Å | 1.72Å | |
N1 | H22 | sing | 0.97Å | 1.00Å | |
N2 | H21 | sing | 0.97Å | 1.00Å | |
O3 | H23 | sing | 0.97Å | 0.95Å | |
C4 | H10 | sing | 1.08Å | 1.08Å | |
C7 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H12 | sing | 1.08Å | 1.08Å | |
C11 | H5 | sing | 1.08Å | 1.08Å | |
C12 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H8 | sing | 1.08Å | 1.08Å | |
C16 | H6 | sing | 1.08Å | 1.08Å | |
C17 | H7 | sing | 1.08Å | 1.08Å | |
C19 | H11 | sing | 1.08Å | 1.08Å | |
C20 | H2 | sing | 1.08Å | 1.08Å | |
C21 | H3 | sing | 1.08Å | 1.08Å | |
C22 | H1 | sing | 1.08Å | 1.08Å | |
C23 | H19 | sing | 1.09Å | 1.10Å | |
C23 | H20 | sing | 1.09Å | 1.10Å | |
C25 | H15 | sing | 1.09Å | 1.10Å | |
C25 | H14 | sing | 1.09Å | 1.10Å | |
C25 | H13 | sing | 1.09Å | 1.10Å | |
C26 | H18 | sing | 1.09Å | 1.10Å | |
C26 | H16 | sing | 1.09Å | 1.10Å | |
C26 | H17 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C11 | C10 | N3 | 124.1° | 120.9° |
C10 | C11 | C12 | 117.6° | 119.4° |
C11 | C10 | H12 | 117.9° | 119.6° |
C10 | C11 | H5 | 121.2° | 120.3° |
C10 | N3 | C9 | 118.1° | 121.6° |
N3 | C10 | H12 | 118.0° | 119.6° |
C11 | C12 | C13 | 119.3° | 118.5° |
C12 | C11 | H5 | 121.2° | 120.3° |
C11 | C12 | H4 | 120.4° | 120.7° |
C16 | C20 | C22 | 119.1° | 120.1° |
C20 | C16 | C14 | 120.1° | 119.9° |
C20 | C16 | H6 | 119.9° | 120.0° |
C16 | C20 | H2 | 120.5° | 120.0° |
C20 | C22 | C21 | 120.6° | 120.2° |
C22 | C20 | H2 | 120.5° | 119.9° |
C20 | C22 | H1 | 119.7° | 119.9° |
C16 | C14 | N4 | 120.1° | 120.0° |
C16 | C14 | C17 | 121.1° | 119.9° |
C14 | C16 | H6 | 119.9° | 120.1° |
N3 | C9 | C13 | 121.1° | 120.5° |
N3 | C9 | C8 | 115.0° | 119.8° |
C22 | C21 | C17 | 120.2° | 120.0° |
C22 | C21 | H3 | 119.9° | 120.0° |
C21 | C22 | H1 | 119.7° | 119.9° |
C12 | C13 | C9 | 119.7° | 119.1° |
C13 | C12 | H4 | 120.3° | 120.7° |
C12 | C13 | H8 | 120.2° | 120.5° |
N1 | C23 | C24 | 110.9° | 109.5° |
C23 | N1 | C1 | 121.2° | 120.0° |
C23 | N1 | H22 | 119.4° | 120.0° |
N1 | C23 | H19 | 109.1° | 109.5° |
N1 | C23 | H20 | 109.2° | 109.4° |
C23 | C24 | C25 | 109.6° | 109.5° |
C23 | C24 | C26 | 110.5° | 109.5° |
C23 | C24 | O3 | 108.3° | 109.5° |
C24 | C23 | H19 | 109.1° | 109.4° |
C24 | C23 | H20 | 109.1° | 109.5° |
N4 | C14 | C17 | 118.8° | 120.0° |
C14 | N4 | N5 | 120.8° | 126.0° |
C14 | N4 | C15 | 126.5° | 126.0° |
C14 | C17 | C21 | 118.7° | 119.9° |
C14 | C17 | H7 | 120.6° | 120.1° |
N4 | N5 | C18 | 104.8° | 108.3° |
N5 | N4 | C15 | 112.7° | 108.0° |
N5 | C18 | C1 | 122.3° | 126.0° |
N5 | C18 | C19 | 110.9° | 108.1° |
N1 | C1 | C18 | 114.3° | 120.0° |
N1 | C1 | O1 | 125.0° | 120.0° |
C1 | N1 | H22 | 119.4° | 120.0° |
C21 | C17 | H7 | 120.6° | 120.0° |
C17 | C21 | H3 | 119.9° | 120.0° |
N4 | C15 | C19 | 105.8° | 107.8° |
N4 | C15 | N2 | 124.2° | 126.1° |
C13 | C9 | C8 | 123.9° | 119.7° |
C9 | C13 | H8 | 120.2° | 120.4° |
C9 | C8 | C7 | 120.3° | 120.1° |
C9 | C8 | C3 | 123.0° | 120.0° |
C18 | C1 | O1 | 120.5° | 120.0° |
C1 | C18 | C19 | 126.8° | 125.9° |
C18 | C19 | C15 | 105.9° | 107.8° |
C18 | C19 | H11 | 127.1° | 126.1° |
C19 | C15 | N2 | 130.0° | 126.1° |
C15 | C19 | H11 | 127.1° | 126.1° |
C15 | N2 | C2 | 120.6° | 120.0° |
C15 | N2 | H21 | 119.7° | 120.1° |
C25 | C24 | C26 | 109.4° | 109.5° |
C25 | C24 | O3 | 108.7° | 109.5° |
C24 | C25 | H15 | 109.5° | 109.4° |
C24 | C25 | H14 | 109.5° | 109.5° |
C24 | C25 | H13 | 109.5° | 109.5° |
N2 | C2 | C6 | 113.0° | 120.0° |
N2 | C2 | O2 | 124.9° | 120.0° |
C2 | N2 | H21 | 119.7° | 120.0° |
C26 | C24 | O3 | 110.3° | 109.5° |
C24 | C26 | H18 | 109.5° | 109.5° |
C24 | C26 | H16 | 109.5° | 109.4° |
C24 | C26 | H17 | 109.5° | 109.5° |
C24 | O3 | H23 | 109.5° | 114.0° |
C7 | C8 | C3 | 116.7° | 119.9° |
C8 | C7 | C6 | 122.1° | 119.8° |
C8 | C7 | H9 | 119.0° | 120.1° |
C8 | C3 | CL2 | 122.6° | 119.9° |
C8 | C3 | C4 | 121.7° | 120.1° |
C7 | C6 | C2 | 119.4° | 120.1° |
C7 | C6 | C5 | 119.8° | 119.8° |
C6 | C7 | H9 | 119.0° | 120.1° |
CL2 | C3 | C4 | 115.7° | 120.0° |
C3 | C4 | C5 | 120.8° | 120.3° |
C3 | C4 | H10 | 119.6° | 119.8° |
C6 | C2 | O2 | 122.0° | 120.0° |
C2 | C6 | C5 | 120.8° | 120.1° |
C6 | C5 | C4 | 118.9° | 120.1° |
C6 | C5 | CL1 | 122.7° | 120.0° |
C4 | C5 | CL1 | 118.2° | 119.9° |
C5 | C4 | H10 | 119.6° | 119.9° |
H19 | C23 | H20 | 109.4° | 109.5° |
H15 | C25 | H14 | 109.4° | 109.5° |
H15 | C25 | H13 | 109.4° | 109.5° |
H14 | C25 | H13 | 109.5° | 109.4° |
H18 | C26 | H16 | 109.4° | 109.5° |
H18 | C26 | H17 | 109.4° | 109.5° |
H16 | C26 | H17 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C11 | C10 | N3 | H12 | 180.0° | 180.0° |
C10 | C11 | C12 | H5 | 180.0° | 180.0° |
C11 | C10 | N3 | C9 | 1.6° | 0.0° |
C10 | C11 | C12 | C13 | 0.1° | 0.0° |
C10 | C11 | C12 | H4 | 179.9° | 180.0° |
N3 | C10 | C11 | C12 | 1.0° | 0.0° |
C10 | N3 | C9 | C13 | 1.3° | 0.0° |
C10 | N3 | C9 | C8 | 178.9° | 180.0° |
N3 | C10 | C11 | H5 | 179.0° | 179.9° |
C11 | C12 | C13 | H4 | 180.0° | 180.0° |
C11 | C12 | C13 | C9 | 0.1° | 0.0° |
C12 | C11 | C10 | H12 | 179.0° | 180.0° |
C11 | C12 | C13 | H8 | 179.9° | 180.0° |
C16 | C20 | C22 | H2 | 180.0° | 180.0° |
C20 | C16 | C14 | H6 | 180.0° | 179.9° |
C16 | C20 | C22 | C21 | 1.0° | 0.2° |
C20 | C16 | C14 | N4 | 179.7° | 180.0° |
C20 | C16 | C14 | C17 | 0.0° | 0.3° |
C16 | C20 | C22 | H1 | 179.0° | 180.0° |
C22 | C20 | C16 | C14 | 0.8° | 0.1° |
C20 | C22 | C21 | H1 | 180.0° | 179.8° |
C20 | C22 | C21 | C17 | 0.4° | 0.3° |
C22 | C20 | C16 | H6 | 179.2° | 180.0° |
C20 | C22 | C21 | H3 | 179.6° | 179.8° |
C16 | C14 | N4 | C17 | 179.7° | 179.7° |
C16 | C14 | N4 | N5 | 131.3° | 145.0° |
C16 | C14 | C17 | C21 | 0.6° | 0.3° |
C16 | C14 | N4 | C15 | 48.1° | 34.7° |
C16 | C14 | C17 | H7 | 179.5° | 179.6° |
C14 | C16 | C20 | H2 | 179.2° | 179.9° |
N3 | C9 | C13 | C12 | 0.5° | 0.0° |
N3 | C9 | C13 | C8 | 177.4° | 180.0° |
N3 | C9 | C8 | C7 | 43.3° | 132.3° |
N3 | C9 | C8 | C3 | 136.7° | 48.2° |
C9 | N3 | C10 | H12 | 178.4° | 180.0° |
N3 | C9 | C13 | H8 | 179.5° | 180.0° |
C22 | C21 | C17 | C14 | 0.4° | 0.0° |
C22 | C21 | C17 | H3 | 180.0° | 179.9° |
C22 | C21 | C17 | H7 | 179.7° | 179.9° |
C21 | C22 | C20 | H2 | 179.0° | 179.8° |
C12 | C13 | C9 | H8 | 180.0° | 180.0° |
C12 | C13 | C9 | C8 | 177.9° | 180.0° |
C13 | C12 | C11 | H5 | 179.9° | 180.0° |
N1 | C23 | C24 | H19 | 120.2° | 120.0° |
N1 | C23 | C24 | H20 | 120.2° | 120.0° |
C23 | N1 | C1 | H22 | 180.0° | 179.9° |
C23 | N1 | C1 | C18 | 170.6° | 180.0° |
C23 | N1 | C1 | O1 | 4.2° | 0.3° |
N1 | C23 | C24 | C25 | 178.4° | 180.0° |
N1 | C23 | C24 | C26 | 57.7° | 60.0° |
N1 | C23 | C24 | O3 | 63.2° | 60.0° |
N1 | C23 | H19 | H20 | 119.4° | 120.0° |
C24 | C23 | N1 | C1 | 102.3° | 180.0° |
C23 | C24 | C25 | C26 | 121.3° | 120.0° |
C23 | C24 | C25 | O3 | 118.2° | 120.0° |
C23 | C24 | C26 | O3 | 119.7° | 120.0° |
C24 | C23 | N1 | H22 | 77.7° | 0.0° |
C23 | C24 | O3 | H23 | 180.0° | 60.0° |
C24 | C23 | H19 | H20 | 119.3° | 120.0° |
C23 | C24 | C25 | H15 | 180.0° | 60.0° |
C23 | C24 | C25 | H14 | 60.0° | 180.0° |
C23 | C24 | C25 | H13 | 60.0° | 60.0° |
C23 | C24 | C26 | H18 | 180.0° | 60.1° |
C23 | C24 | C26 | H16 | 60.0° | 180.0° |
C23 | C24 | C26 | H17 | 60.0° | 60.0° |
C14 | N4 | N5 | C15 | 179.5° | 179.7° |
C14 | N4 | N5 | C18 | 178.3° | 179.7° |
N4 | C14 | C17 | C21 | 179.7° | 179.9° |
C14 | N4 | C15 | C19 | 178.2° | 179.7° |
C14 | N4 | C15 | N2 | 0.9° | 0.3° |
N4 | C14 | C16 | H6 | 0.3° | 0.1° |
N4 | C14 | C17 | H7 | 0.3° | 0.0° |
C17 | C14 | N4 | N5 | 49.0° | 35.4° |
C14 | C17 | C21 | H7 | 180.0° | 179.9° |
C17 | C14 | N4 | C15 | 131.6° | 145.0° |
C17 | C14 | C16 | H6 | 180.0° | 179.8° |
C14 | C17 | C21 | H3 | 179.6° | 180.0° |
N4 | N5 | C18 | C1 | 177.6° | 179.9° |
N4 | N5 | C18 | C19 | 0.7° | 0.0° |
N5 | N4 | C15 | C19 | 1.2° | 0.0° |
N5 | N4 | C15 | N2 | 179.6° | 180.0° |
N5 | C18 | C1 | N1 | 7.1° | 0.3° |
C18 | N5 | N4 | C15 | 1.2° | 0.0° |
N5 | C18 | C1 | C19 | 178.0° | 179.9° |
N5 | C18 | C1 | O1 | 168.0° | 180.0° |
N5 | C18 | C19 | C15 | 0.0° | 0.0° |
N5 | C18 | C19 | H11 | 180.0° | 180.0° |
N1 | C1 | C18 | O1 | 175.0° | 179.7° |
N1 | C1 | C18 | C19 | 175.0° | 179.7° |
C1 | N1 | C23 | H19 | 137.5° | 60.0° |
C1 | N1 | C23 | H20 | 17.9° | 60.0° |
C17 | C21 | C22 | H1 | 179.6° | 179.9° |
N4 | C15 | C19 | C18 | 0.7° | 0.0° |
N4 | C15 | C19 | N2 | 179.1° | 180.0° |
N4 | C15 | N2 | C2 | 100.7° | 180.0° |
N4 | C15 | N2 | H21 | 79.3° | 0.0° |
N4 | C15 | C19 | H11 | 179.3° | 180.0° |
C13 | C9 | C8 | C7 | 134.3° | 47.7° |
C13 | C9 | C8 | C3 | 45.7° | 131.8° |
C9 | C13 | C12 | H4 | 179.9° | 180.0° |
C9 | C8 | C7 | C3 | 180.0° | 179.5° |
C9 | C8 | C7 | C6 | 179.5° | 180.0° |
C9 | C8 | C3 | CL2 | 2.1° | 0.2° |
C9 | C8 | C3 | C4 | 178.1° | 179.9° |
C9 | C8 | C7 | H9 | 0.5° | 0.2° |
C8 | C9 | C13 | H8 | 2.1° | 0.0° |
C1 | C18 | C19 | C15 | 178.2° | 179.9° |
C18 | C1 | N1 | H22 | 9.4° | 0.1° |
C1 | C18 | C19 | H11 | 1.8° | 0.0° |
O1 | C1 | C18 | C19 | 10.0° | 0.1° |
O1 | C1 | N1 | H22 | 175.8° | 179.7° |
C18 | C19 | C15 | H11 | 180.0° | 180.0° |
C18 | C19 | C15 | N2 | 179.8° | 180.0° |
C19 | C15 | N2 | C2 | 80.3° | 0.0° |
C19 | C15 | N2 | H21 | 99.7° | 180.0° |
C15 | N2 | C2 | H21 | 180.0° | 180.0° |
C15 | N2 | C2 | C6 | 179.9° | 180.0° |
C15 | N2 | C2 | O2 | 2.6° | 0.0° |
N2 | C15 | C19 | H11 | 0.2° | 0.1° |
C25 | C24 | C26 | O3 | 119.5° | 120.0° |
C25 | C24 | O3 | H23 | 61.0° | 60.0° |
C25 | C24 | C23 | H19 | 58.2° | 60.0° |
C25 | C24 | C23 | H20 | 61.4° | 60.0° |
C24 | C25 | H15 | H14 | 120.0° | 120.1° |
C24 | C25 | H15 | H13 | 120.0° | 120.0° |
C24 | C25 | H14 | H13 | 120.0° | 120.0° |
C25 | C24 | C26 | H18 | 59.2° | 60.0° |
C25 | C24 | C26 | H16 | 179.2° | 60.0° |
C25 | C24 | C26 | H17 | 60.7° | 179.9° |
N2 | C2 | C6 | C7 | 51.1° | 0.0° |
N2 | C2 | C6 | O2 | 177.6° | 180.0° |
N2 | C2 | C6 | C5 | 131.1° | 180.0° |
C26 | C24 | O3 | H23 | 59.0° | 180.0° |
C26 | C24 | C23 | H19 | 62.5° | 60.0° |
C26 | C24 | C23 | H20 | 178.0° | 180.0° |
C26 | C24 | C25 | H15 | 58.7° | 180.0° |
C26 | C24 | C25 | H14 | 61.3° | 60.0° |
C26 | C24 | C25 | H13 | 178.7° | 60.0° |
C24 | C26 | H18 | H16 | 120.0° | 120.0° |
C24 | C26 | H18 | H17 | 120.0° | 120.1° |
C24 | C26 | H16 | H17 | 120.0° | 120.0° |
O3 | C24 | C23 | H19 | 176.6° | 180.0° |
O3 | C24 | C23 | H20 | 57.1° | 60.0° |
O3 | C24 | C25 | H15 | 61.8° | 60.0° |
O3 | C24 | C25 | H14 | 178.2° | 60.0° |
O3 | C24 | C25 | H13 | 58.2° | 180.0° |
O3 | C24 | C26 | H18 | 60.3° | 179.9° |
O3 | C24 | C26 | H16 | 59.7° | 60.0° |
O3 | C24 | C26 | H17 | 179.7° | 60.0° |
C8 | C7 | C6 | H9 | 180.0° | 179.8° |
C7 | C8 | C3 | CL2 | 177.8° | 179.8° |
C7 | C8 | C3 | C4 | 1.9° | 0.5° |
C8 | C7 | C6 | C2 | 179.4° | 179.8° |
C8 | C7 | C6 | C5 | 1.6° | 0.2° |
C3 | C8 | C7 | C6 | 0.5° | 0.5° |
C8 | C3 | CL2 | C4 | 179.8° | 179.7° |
C8 | C3 | C4 | C5 | 1.3° | 0.3° |
C8 | C3 | C4 | H10 | 178.8° | 179.8° |
C3 | C8 | C7 | H9 | 179.5° | 179.8° |
C7 | C6 | C2 | C5 | 177.8° | 180.0° |
C7 | C6 | C2 | O2 | 126.5° | 180.0° |
C7 | C6 | C5 | C4 | 2.3° | 0.1° |
C7 | C6 | C5 | CL1 | 177.6° | 180.0° |
CL2 | C3 | C4 | C5 | 178.5° | 180.0° |
CL2 | C3 | C4 | H10 | 1.5° | 0.1° |
C3 | C4 | C5 | C6 | 0.9° | 0.0° |
C3 | C4 | C5 | H10 | 180.0° | 180.0° |
C3 | C4 | C5 | CL1 | 176.5° | 180.0° |
C2 | C6 | C5 | C4 | 179.9° | 180.0° |
C2 | C6 | C5 | CL1 | 4.5° | 0.0° |
C6 | C2 | N2 | H21 | 0.1° | 0.0° |
C2 | C6 | C7 | H9 | 0.6° | 0.0° |
O2 | C2 | C6 | C5 | 51.3° | 0.0° |
O2 | C2 | N2 | H21 | 177.4° | 180.0° |
C6 | C5 | C4 | CL1 | 175.6° | 179.9° |
C6 | C5 | C4 | H10 | 179.1° | 180.0° |
C5 | C6 | C7 | H9 | 178.4° | 180.0° |
CL1 | C5 | C4 | H10 | 3.5° | 0.0° |
H22 | N1 | C23 | H19 | 42.5° | 120.0° |
H22 | N1 | C23 | H20 | 162.1° | 120.0° |
H12 | C10 | C11 | H5 | 1.0° | 0.0° |
H5 | C11 | C12 | H4 | 0.1° | 0.0° |
H4 | C12 | C13 | H8 | 0.1° | 0.0° |
H6 | C16 | C20 | H2 | 0.8° | 0.0° |
H7 | C17 | C21 | H3 | 0.3° | 0.1° |
H2 | C20 | C22 | H1 | 1.0° | 0.0° |
H3 | C21 | C22 | H1 | 0.4° | 0.0° |
H15 | C25 | H14 | H13 | 119.9° | 120.0° |
H18 | C26 | H16 | H17 | 119.9° | 120.0° |