PFQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C10 | C11 | sing | 1.48Å | 1.39Å | Aromatic |
C10 | O6 | sing | 1.35Å | 1.36Å | Aromatic |
C10 | C1 | doub | 1.37Å | 1.40Å | Aromatic |
C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C12 | H12 | sing | 1.08Å | 1.10Å | |
C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
C13 | H13 | sing | 1.08Å | 1.10Å | |
C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
C14 | H14 | sing | 1.08Å | 1.10Å | |
C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.10Å | |
C16 | H16 | sing | 1.08Å | 1.10Å | |
C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
C19 | H19 | sing | 1.08Å | 1.10Å | |
C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
C20 | H20 | sing | 1.08Å | 1.10Å | |
C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.10Å | |
C22 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.10Å | |
N1 | C6 | sing | 1.33Å | 1.34Å | Aromatic |
C6 | O6 | sing | 1.34Å | 1.36Å | Aromatic |
C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
C5 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
C5 | C1 | sing | 1.47Å | 1.40Å | Aromatic |
N9 | C4 | sing | 1.38Å | 1.34Å | |
N9 | C8 | sing | 1.47Å | 1.48Å | |
N9 | H9 | sing | 0.97Å | 1.02Å | |
C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
C17 | H17 | sing | 1.08Å | 1.10Å | |
C1 | C18 | sing | 1.48Å | 1.40Å | Aromatic |
C23 | C8 | sing | 1.53Å | 1.54Å | |
C23 | O24 | sing | 1.43Å | 1.43Å | |
C23 | H231 | sing | 1.09Å | 1.12Å | |
C23 | H232 | sing | 1.09Å | 1.11Å | |
C8 | H8C1 | sing | 1.09Å | 1.11Å | |
C8 | H8C2 | sing | 1.09Å | 1.12Å | |
O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1 | C2 | N3 | 120.8° | 122.8° |
N1 | C2 | H2 | 119.6° | 118.7° |
C2 | N1 | C6 | 120.5° | 120.8° |
N3 | C2 | H2 | 119.6° | 118.6° |
C2 | N3 | C4 | 122.3° | 120.8° |
C11 | C10 | O6 | 118.4° | 125.3° |
C11 | C10 | C1 | 132.7° | 125.2° |
C10 | C11 | C12 | 124.3° | 120.1° |
C10 | C11 | C16 | 115.7° | 120.2° |
O6 | C10 | C1 | 108.9° | 109.5° |
C10 | O6 | C6 | 108.7° | 111.3° |
C10 | C1 | C5 | 106.5° | 105.7° |
C10 | C1 | C18 | 129.9° | 127.2° |
C12 | C11 | C16 | 119.9° | 119.7° |
C11 | C12 | C13 | 118.9° | 119.8° |
C11 | C12 | H12 | 120.6° | 120.1° |
C11 | C16 | C15 | 121.7° | 119.8° |
C11 | C16 | H16 | 119.1° | 120.1° |
C13 | C12 | H12 | 120.6° | 120.1° |
C12 | C13 | C14 | 120.6° | 120.2° |
C12 | C13 | H13 | 119.7° | 119.9° |
C14 | C13 | H13 | 119.7° | 119.9° |
C13 | C14 | C15 | 120.6° | 120.3° |
C13 | C14 | H14 | 119.7° | 119.8° |
C15 | C14 | H14 | 119.7° | 119.9° |
C14 | C15 | C16 | 118.3° | 120.2° |
C14 | C15 | H15 | 120.9° | 119.9° |
C16 | C15 | H15 | 120.8° | 120.0° |
C15 | C16 | H16 | 119.2° | 120.1° |
C20 | C19 | C18 | 119.2° | 119.9° |
C20 | C19 | H19 | 120.4° | 120.0° |
C19 | C20 | C21 | 121.4° | 120.1° |
C19 | C20 | H20 | 119.3° | 120.0° |
C18 | C19 | H19 | 120.4° | 120.1° |
C19 | C18 | C17 | 119.2° | 119.7° |
C19 | C18 | C1 | 121.1° | 120.2° |
C21 | C20 | H20 | 119.3° | 119.9° |
C20 | C21 | C22 | 119.3° | 120.3° |
C20 | C21 | H21 | 120.3° | 119.8° |
C22 | C21 | H21 | 120.4° | 119.9° |
C21 | C22 | C17 | 118.9° | 120.1° |
C21 | C22 | H22 | 120.5° | 119.9° |
C17 | C22 | H22 | 120.5° | 120.0° |
C22 | C17 | C18 | 121.9° | 119.9° |
C22 | C17 | H17 | 119.0° | 120.1° |
N1 | C6 | O6 | 130.5° | 133.9° |
N1 | C6 | C5 | 120.6° | 118.4° |
O6 | C6 | C5 | 108.9° | 107.7° |
C6 | C5 | C4 | 117.1° | 118.9° |
C6 | C5 | C1 | 107.0° | 105.8° |
C4 | C5 | C1 | 135.9° | 135.3° |
C5 | C4 | N9 | 122.5° | 120.8° |
C5 | C4 | N3 | 118.7° | 118.3° |
C5 | C1 | C18 | 123.6° | 127.1° |
C4 | N9 | C8 | 120.6° | 119.9° |
C4 | N9 | H9 | 119.7° | 120.0° |
N9 | C4 | N3 | 118.8° | 120.9° |
C8 | N9 | H9 | 119.7° | 120.1° |
N9 | C8 | C23 | 110.2° | 109.4° |
N9 | C8 | H8C1 | 111.9° | 109.5° |
N9 | C8 | H8C2 | 111.9° | 109.5° |
C18 | C17 | H17 | 119.0° | 120.0° |
C17 | C18 | C1 | 119.6° | 120.2° |
C8 | C23 | O24 | 109.9° | 109.4° |
C8 | C23 | H231 | 112.1° | 109.5° |
C8 | C23 | H232 | 112.1° | 109.5° |
C23 | C8 | H8C1 | 111.9° | 109.4° |
C23 | C8 | H8C2 | 111.9° | 109.5° |
O24 | C23 | H231 | 112.0° | 109.5° |
O24 | C23 | H232 | 112.0° | 109.5° |
C23 | O24 | H24 | 110.0° | 106.8° |
H231 | C23 | H232 | 98.4° | 109.5° |
H8C1 | C8 | H8C2 | 98.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | N3 | H2 | 180.0° | 179.9° |
C2 | N1 | C6 | O6 | 179.7° | 180.0° |
C2 | N1 | C6 | C5 | 0.1° | 0.2° |
N1 | C2 | N3 | C4 | 0.1° | 0.0° |
N3 | C2 | N1 | C6 | 0.0° | 0.1° |
C2 | N3 | C4 | C5 | 0.1° | 0.3° |
C2 | N3 | C4 | N9 | 179.6° | 180.0° |
H2 | C2 | N1 | C6 | 180.0° | 180.0° |
H2 | C2 | N3 | C4 | 179.9° | 179.9° |
C11 | C10 | O6 | C1 | 179.9° | 180.0° |
C10 | C11 | C12 | C16 | 178.6° | 179.8° |
C10 | C11 | C12 | C13 | 179.6° | 180.0° |
C10 | C11 | C12 | H12 | 0.4° | 0.0° |
C10 | C11 | C16 | C15 | 179.4° | 179.7° |
C10 | C11 | C16 | H16 | 0.6° | 0.2° |
C11 | C10 | O6 | C6 | 179.5° | 180.0° |
C11 | C10 | C1 | C5 | 179.6° | 179.7° |
C11 | C10 | C1 | C18 | 0.2° | 0.0° |
O6 | C10 | C11 | C12 | 175.3° | 47.2° |
O6 | C10 | C11 | C16 | 3.3° | 133.0° |
C10 | O6 | C6 | N1 | 179.9° | 180.0° |
C10 | O6 | C6 | C5 | 0.3° | 0.2° |
O6 | C10 | C1 | C5 | 0.3° | 0.3° |
O6 | C10 | C1 | C18 | 179.9° | 180.0° |
C1 | C10 | C11 | C12 | 4.6° | 132.8° |
C1 | C10 | C11 | C16 | 176.8° | 46.9° |
C10 | C1 | C18 | C19 | 80.6° | 112.9° |
C1 | C10 | O6 | C6 | 0.4° | 0.1° |
C10 | C1 | C5 | C6 | 0.2° | 0.4° |
C10 | C1 | C5 | C4 | 180.0° | 179.5° |
C10 | C1 | C5 | C18 | 179.7° | 179.7° |
C10 | C1 | C18 | C17 | 101.5° | 67.3° |
C11 | C12 | C13 | H12 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.5° | 0.0° |
C11 | C12 | C13 | H13 | 179.6° | 179.9° |
C12 | C11 | C16 | C15 | 1.9° | 0.5° |
C12 | C11 | C16 | H16 | 178.1° | 180.0° |
C16 | C11 | C12 | C13 | 1.1° | 0.3° |
C16 | C11 | C12 | H12 | 179.0° | 179.8° |
C11 | C16 | C15 | C14 | 2.1° | 0.4° |
C11 | C16 | C15 | H16 | 180.0° | 179.5° |
C11 | C16 | C15 | H15 | 177.9° | 179.8° |
C12 | C13 | C14 | H13 | 180.0° | 180.0° |
C12 | C13 | C14 | C15 | 0.7° | 0.1° |
C12 | C13 | C14 | H14 | 179.3° | 180.0° |
H12 | C12 | C13 | C14 | 179.5° | 179.9° |
H12 | C12 | C13 | H13 | 0.4° | 0.1° |
C13 | C14 | C15 | H14 | 180.0° | 179.9° |
C13 | C14 | C15 | C16 | 1.5° | 0.2° |
C13 | C14 | C15 | H15 | 178.5° | 180.0° |
H13 | C13 | C14 | C15 | 179.3° | 179.9° |
H13 | C13 | C14 | H14 | 0.7° | 0.0° |
C14 | C15 | C16 | H15 | 180.0° | 179.8° |
C14 | C15 | C16 | H16 | 177.9° | 179.9° |
H14 | C14 | C15 | C16 | 178.5° | 179.7° |
H14 | C14 | C15 | H15 | 1.5° | 0.1° |
H15 | C15 | C16 | H16 | 2.1° | 0.3° |
C20 | C19 | C18 | H19 | 180.0° | 179.5° |
C19 | C20 | C21 | H20 | 180.0° | 179.8° |
C19 | C20 | C21 | C22 | 0.0° | 0.2° |
C19 | C20 | C21 | H21 | 179.9° | 179.8° |
C20 | C19 | C18 | C17 | 0.7° | 0.5° |
C20 | C19 | C18 | C1 | 178.5° | 179.7° |
C18 | C19 | C20 | C21 | 0.3° | 0.5° |
C18 | C19 | C20 | H20 | 179.7° | 179.7° |
C19 | C18 | C17 | C22 | 0.6° | 0.2° |
C19 | C18 | C1 | C5 | 99.7° | 67.4° |
C19 | C18 | C17 | C1 | 177.9° | 179.8° |
C19 | C18 | C17 | H17 | 179.4° | 179.8° |
H19 | C19 | C20 | C21 | 179.6° | 180.0° |
H19 | C19 | C20 | H20 | 0.4° | 0.2° |
H19 | C19 | C18 | C17 | 179.3° | 180.0° |
H19 | C19 | C18 | C1 | 1.5° | 0.3° |
C20 | C21 | C22 | H21 | 180.0° | 180.0° |
C20 | C21 | C22 | C17 | 0.1° | 0.1° |
C20 | C21 | C22 | H22 | 179.9° | 180.0° |
H20 | C20 | C21 | C22 | 179.9° | 180.0° |
H20 | C20 | C21 | H21 | 0.1° | 0.0° |
C21 | C22 | C17 | H22 | 180.0° | 179.9° |
C21 | C22 | C17 | C18 | 0.2° | 0.1° |
C21 | C22 | C17 | H17 | 179.8° | 179.9° |
H21 | C21 | C22 | C17 | 179.9° | 180.0° |
H21 | C21 | C22 | H22 | 0.1° | 0.0° |
C22 | C17 | C18 | H17 | 180.0° | 180.0° |
C22 | C17 | C18 | C1 | 178.5° | 180.0° |
H22 | C22 | C17 | C18 | 179.8° | 180.0° |
H22 | C22 | C17 | H17 | 0.2° | 0.0° |
N1 | C6 | O6 | C5 | 179.6° | 179.8° |
N1 | C6 | C5 | C4 | 0.1° | 0.6° |
N1 | C6 | C5 | C1 | 179.7° | 179.8° |
O6 | C6 | C5 | C4 | 179.8° | 179.6° |
O6 | C6 | C5 | C1 | 0.1° | 0.4° |
C6 | C5 | C4 | C1 | 179.8° | 179.0° |
C6 | C5 | C4 | N9 | 179.7° | 179.7° |
C6 | C5 | C4 | N3 | 0.0° | 0.6° |
C6 | C5 | C1 | C18 | 179.9° | 179.9° |
C5 | C4 | N9 | N3 | 179.7° | 179.7° |
C5 | C4 | N9 | C8 | 164.4° | 179.7° |
C5 | C4 | N9 | H9 | 15.6° | 0.3° |
C4 | C5 | C1 | C18 | 0.3° | 0.8° |
C1 | C5 | C4 | N9 | 0.1° | 0.8° |
C1 | C5 | C4 | N3 | 179.8° | 179.6° |
C5 | C1 | C18 | C17 | 78.2° | 112.3° |
C4 | N9 | C8 | H9 | 180.0° | 180.0° |
C4 | N9 | C8 | C23 | 92.9° | 180.0° |
C4 | N9 | C8 | H8C1 | 141.8° | 60.1° |
C4 | N9 | C8 | H8C2 | 32.3° | 60.0° |
C8 | N9 | C4 | N3 | 15.9° | 0.0° |
N9 | C8 | C23 | H8C1 | 125.2° | 119.9° |
N9 | C8 | C23 | H8C2 | 125.3° | 120.0° |
N9 | C8 | C23 | O24 | 91.3° | 60.0° |
N9 | C8 | C23 | H231 | 33.9° | 60.0° |
N9 | C8 | C23 | H232 | 143.4° | 180.0° |
N9 | C8 | H8C1 | H8C2 | 117.8° | 120.1° |
H9 | N9 | C4 | N3 | 164.1° | 180.0° |
H9 | N9 | C8 | C23 | 87.1° | 0.0° |
H9 | N9 | C8 | H8C1 | 38.2° | 119.9° |
H9 | N9 | C8 | H8C2 | 147.7° | 120.0° |
H17 | C17 | C18 | C1 | 1.5° | 0.1° |
C8 | C23 | O24 | H231 | 125.3° | 120.0° |
C8 | C23 | O24 | H232 | 125.3° | 120.0° |
C8 | C23 | H231 | H232 | 118.0° | 120.0° |
C23 | C8 | H8C1 | H8C2 | 117.8° | 120.0° |
C8 | C23 | O24 | H24 | 180.0° | 179.9° |
O24 | C23 | H231 | H232 | 117.9° | 120.1° |
O24 | C23 | C8 | H8C1 | 143.4° | 179.9° |
O24 | C23 | C8 | H8C2 | 33.9° | 60.0° |
H231 | C23 | C8 | H8C1 | 91.3° | 60.0° |
H231 | C23 | C8 | H8C2 | 159.2° | 180.0° |
H231 | C23 | O24 | H24 | 54.7° | 60.1° |
H232 | C23 | C8 | H8C1 | 18.1° | 60.0° |
H232 | C23 | C8 | H8C2 | 91.4° | 60.0° |
H232 | C23 | O24 | H24 | 54.7° | 59.9° |