FQL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CL1 | C1 | sing | 1.74Å | 1.73Å | |
CL2 | C2 | sing | 1.74Å | 1.73Å | |
O24 | C23 | sing | 1.43Å | 1.43Å | |
C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
C26 | N22 | sing | 1.47Å | 1.46Å | |
C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
C23 | C25 | sing | 1.53Å | 1.51Å | |
C23 | C21 | sing | 1.53Å | 1.54Å | |
N22 | C21 | sing | 1.47Å | 1.48Å | |
C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
C21 | C19 | sing | 1.51Å | 1.53Å | |
C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
C5 | C10 | sing | 1.47Å | 1.47Å | |
O20 | C19 | doub | 1.21Å | 1.23Å | |
C4 | N7 | sing | 1.36Å | 1.40Å | |
C19 | N18 | sing | 1.35Å | 1.33Å | |
O13 | C10 | doub | 1.22Å | 1.22Å | |
C10 | N9 | sing | 1.35Å | 1.39Å | |
N7 | C8 | doub | 1.30Å | 1.28Å | |
N18 | C17 | sing | 1.47Å | 1.46Å | |
N9 | C8 | sing | 1.36Å | 1.37Å | |
N9 | C14 | sing | 1.46Å | 1.47Å | |
C15 | C14 | sing | 1.51Å | 1.49Å | |
C15 | C16 | doub | 1.31Å | 1.32Å | |
C17 | C16 | sing | 1.51Å | 1.50Å | |
C3 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C8 | H3 | sing | 1.08Å | 1.08Å | |
C14 | H4 | sing | 1.09Å | 1.10Å | |
C14 | H5 | sing | 1.09Å | 1.10Å | |
C15 | H6 | sing | 1.08Å | 1.08Å | |
C16 | H7 | sing | 1.08Å | 1.08Å | |
C17 | H8 | sing | 1.09Å | 1.10Å | |
C17 | H9 | sing | 1.09Å | 1.10Å | |
N18 | H10 | sing | 0.97Å | 1.00Å | |
C21 | H11 | sing | 1.09Å | 1.10Å | |
N22 | H12 | sing | 1.01Å | 1.00Å | |
C23 | H14 | sing | 1.09Å | 1.10Å | |
O24 | H15 | sing | 0.97Å | 0.95Å | |
C25 | H16 | sing | 1.09Å | 1.10Å | |
C25 | H17 | sing | 1.09Å | 1.10Å | |
C25 | H18 | sing | 1.09Å | 1.10Å | |
C26 | H19 | sing | 1.09Å | 1.10Å | |
C26 | H20 | sing | 1.09Å | 1.10Å | |
C26 | H21 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CL1 | C1 | C2 | 121.0° | 119.7° |
CL1 | C1 | C6 | 118.7° | 119.8° |
CL2 | C2 | C1 | 120.9° | 119.6° |
CL2 | C2 | C3 | 118.6° | 119.6° |
O24 | C23 | C25 | 109.7° | 109.5° |
O24 | C23 | C21 | 109.6° | 109.5° |
O24 | C23 | H14 | 109.2° | 109.5° |
C23 | O24 | H15 | 109.5° | 114.0° |
C2 | C1 | C6 | 120.3° | 120.5° |
C1 | C2 | C3 | 120.4° | 120.8° |
C1 | C6 | C5 | 119.7° | 119.5° |
C1 | C6 | H2 | 120.1° | 120.3° |
C2 | C3 | C4 | 119.7° | 119.7° |
C2 | C3 | H1 | 120.1° | 120.1° |
C26 | N22 | C21 | 126.2° | 111.0° |
C26 | N22 | H12 | 105.1° | 111.0° |
N22 | C26 | H19 | 109.5° | 109.5° |
N22 | C26 | H20 | 109.5° | 109.5° |
N22 | C26 | H21 | 109.5° | 109.5° |
C6 | C5 | C4 | 120.3° | 120.0° |
C6 | C5 | C10 | 120.2° | 121.9° |
C5 | C6 | H2 | 120.1° | 120.2° |
C25 | C23 | C21 | 112.3° | 109.5° |
C25 | C23 | H14 | 108.1° | 109.4° |
C23 | C25 | H16 | 109.5° | 109.4° |
C23 | C25 | H17 | 109.5° | 109.5° |
C23 | C25 | H18 | 109.5° | 109.5° |
C23 | C21 | N22 | 112.1° | 109.5° |
C23 | C21 | C19 | 110.8° | 109.5° |
C23 | C21 | H11 | 106.5° | 109.5° |
C21 | C23 | H14 | 107.8° | 109.4° |
N22 | C21 | C19 | 113.1° | 109.5° |
N22 | C21 | H11 | 107.2° | 109.4° |
C21 | N22 | H12 | 105.2° | 111.0° |
C3 | C4 | C5 | 119.5° | 119.5° |
C3 | C4 | N7 | 118.3° | 121.6° |
C4 | C3 | H1 | 120.1° | 120.2° |
C21 | C19 | O20 | 120.5° | 120.0° |
C21 | C19 | N18 | 116.4° | 120.0° |
C19 | C21 | H11 | 106.6° | 109.5° |
C4 | C5 | C10 | 119.5° | 118.0° |
C5 | C4 | N7 | 122.2° | 119.0° |
C5 | C10 | O13 | 124.8° | 121.3° |
C5 | C10 | N9 | 113.9° | 117.4° |
O20 | C19 | N18 | 123.0° | 120.0° |
C4 | N7 | C8 | 116.4° | 121.6° |
C19 | N18 | C17 | 122.7° | 120.0° |
C19 | N18 | H10 | 118.6° | 120.0° |
O13 | C10 | N9 | 121.3° | 121.3° |
C10 | N9 | C8 | 121.6° | 120.6° |
C10 | N9 | C14 | 118.4° | 119.7° |
N7 | C8 | N9 | 126.4° | 123.3° |
N7 | C8 | H3 | 116.8° | 118.4° |
N18 | C17 | C16 | 113.9° | 109.5° |
N18 | C17 | H8 | 108.3° | 109.4° |
N18 | C17 | H9 | 108.4° | 109.5° |
C17 | N18 | H10 | 118.7° | 120.0° |
C8 | N9 | C14 | 120.0° | 119.7° |
N9 | C8 | H3 | 116.8° | 118.3° |
N9 | C14 | C15 | 111.8° | 109.5° |
N9 | C14 | H4 | 108.9° | 109.5° |
N9 | C14 | H5 | 108.9° | 109.5° |
C14 | C15 | C16 | 124.6° | 119.9° |
C15 | C14 | H4 | 108.9° | 109.5° |
C15 | C14 | H5 | 108.9° | 109.4° |
C14 | C15 | H6 | 117.7° | 120.0° |
C15 | C16 | C17 | 126.3° | 119.9° |
C16 | C15 | H6 | 117.7° | 120.0° |
C15 | C16 | H7 | 116.9° | 120.0° |
C17 | C16 | H7 | 116.9° | 120.0° |
C16 | C17 | H8 | 108.4° | 109.5° |
C16 | C17 | H9 | 108.4° | 109.5° |
H4 | C14 | H5 | 109.5° | 109.5° |
H8 | C17 | H9 | 109.5° | 109.5° |
H16 | C25 | H17 | 109.5° | 109.5° |
H16 | C25 | H18 | 109.5° | 109.5° |
H17 | C25 | H18 | 109.5° | 109.5° |
H19 | C26 | H20 | 109.5° | 109.4° |
H19 | C26 | H21 | 109.4° | 109.4° |
H20 | C26 | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CL1 | C1 | C2 | CL2 | 4.9° | 0.4° |
CL1 | C1 | C2 | C6 | 179.5° | 179.6° |
CL1 | C1 | C2 | C3 | 178.0° | 179.7° |
CL1 | C1 | C6 | C5 | 176.9° | 179.7° |
CL1 | C1 | C6 | H2 | 3.1° | 0.3° |
CL2 | C2 | C1 | C3 | 177.1° | 180.0° |
CL2 | C2 | C1 | C6 | 175.6° | 180.0° |
CL2 | C2 | C3 | C4 | 177.2° | 180.0° |
CL2 | C2 | C3 | H1 | 2.8° | 0.0° |
O24 | C23 | C25 | C21 | 122.2° | 120.0° |
O24 | C23 | C25 | H14 | 119.0° | 120.0° |
O24 | C23 | C21 | H14 | 118.8° | 120.0° |
O24 | C23 | C21 | N22 | 33.2° | 59.3° |
O24 | C23 | C21 | C19 | 160.6° | 60.7° |
O24 | C23 | C21 | H11 | 83.8° | 179.3° |
O24 | C23 | C25 | H16 | 180.0° | 53.0° |
O24 | C23 | C25 | H17 | 60.0° | 67.0° |
O24 | C23 | C25 | H18 | 60.0° | 173.0° |
C2 | C1 | C6 | C5 | 2.6° | 0.1° |
C1 | C2 | C3 | C4 | 0.1° | 0.0° |
C1 | C2 | C3 | H1 | 179.9° | 179.9° |
C2 | C1 | C6 | H2 | 177.4° | 180.0° |
C6 | C1 | C2 | C3 | 1.5° | 0.1° |
C1 | C6 | C5 | H2 | 180.0° | 180.0° |
C1 | C6 | C5 | C4 | 2.2° | 0.0° |
C1 | C6 | C5 | C10 | 179.0° | 180.0° |
C2 | C3 | C4 | H1 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.5° | 0.0° |
C2 | C3 | C4 | N7 | 179.4° | 180.0° |
C26 | N22 | C21 | C23 | 106.6° | 157.6° |
C26 | N22 | C21 | H12 | 122.2° | 124.0° |
C26 | N22 | C21 | C19 | 19.6° | 82.4° |
C26 | N22 | C21 | H11 | 136.8° | 37.6° |
N22 | C26 | H19 | H20 | 120.0° | 120.0° |
N22 | C26 | H19 | H21 | 120.0° | 120.0° |
N22 | C26 | H20 | H21 | 120.0° | 120.0° |
C6 | C5 | C4 | C3 | 0.6° | 0.0° |
C6 | C5 | C4 | C10 | 178.9° | 180.0° |
C6 | C5 | C4 | N7 | 178.2° | 180.0° |
C6 | C5 | C10 | O13 | 3.4° | 0.0° |
C6 | C5 | C10 | N9 | 177.8° | 180.0° |
C25 | C23 | C21 | H14 | 119.0° | 119.9° |
C25 | C23 | C21 | N22 | 155.4° | 60.7° |
C25 | C23 | C21 | C19 | 77.2° | 179.3° |
C25 | C23 | C21 | H11 | 38.4° | 59.2° |
C25 | C23 | O24 | H15 | 180.0° | 60.0° |
C23 | C25 | H16 | H17 | 120.0° | 120.0° |
C23 | C25 | H16 | H18 | 120.0° | 120.0° |
C23 | C25 | H17 | H18 | 120.0° | 120.0° |
C23 | C21 | N22 | C19 | 126.2° | 120.0° |
C23 | C21 | N22 | H11 | 116.6° | 120.0° |
C23 | C21 | C19 | H11 | 115.5° | 120.0° |
C23 | C21 | C19 | O20 | 48.3° | 94.3° |
C23 | C21 | C19 | N18 | 131.8° | 85.8° |
C23 | C21 | N22 | H12 | 131.2° | 33.6° |
C21 | C23 | O24 | H15 | 56.3° | 180.0° |
C21 | C23 | C25 | H16 | 57.8° | 67.0° |
C21 | C23 | C25 | H17 | 62.1° | 173.0° |
C21 | C23 | C25 | H18 | 177.9° | 53.0° |
N22 | C21 | C19 | H11 | 117.6° | 120.0° |
N22 | C21 | C19 | O20 | 78.6° | 25.7° |
N22 | C21 | C19 | N18 | 101.2° | 154.2° |
N22 | C21 | C23 | H14 | 85.6° | 179.4° |
C21 | N22 | C26 | H19 | 180.0° | 55.1° |
C21 | N22 | C26 | H20 | 60.0° | 175.1° |
C21 | N22 | C26 | H21 | 60.0° | 64.9° |
C3 | C4 | C5 | N7 | 178.9° | 179.9° |
C3 | C4 | C5 | C10 | 179.5° | 180.0° |
C3 | C4 | N7 | C8 | 178.7° | 180.0° |
C21 | C19 | O20 | N18 | 179.9° | 179.9° |
C21 | C19 | N18 | C17 | 165.8° | 180.0° |
C21 | C19 | N18 | H10 | 14.2° | 0.1° |
C19 | C21 | N22 | H12 | 102.6° | 153.6° |
C19 | C21 | C23 | H14 | 41.8° | 59.3° |
C4 | C5 | C10 | O13 | 177.8° | 180.0° |
C4 | C5 | C10 | N9 | 1.1° | 0.0° |
C5 | C4 | N7 | C8 | 0.2° | 0.1° |
C5 | C4 | C3 | H1 | 179.5° | 180.0° |
C4 | C5 | C6 | H2 | 177.8° | 180.0° |
C10 | C5 | C4 | N7 | 0.6° | 0.0° |
C5 | C10 | O13 | N9 | 178.8° | 180.0° |
C5 | C10 | N9 | C8 | 0.8° | 0.0° |
C5 | C10 | N9 | C14 | 178.3° | 180.0° |
C10 | C5 | C6 | H2 | 1.1° | 0.0° |
O20 | C19 | N18 | C17 | 14.4° | 0.1° |
O20 | C19 | N18 | H10 | 165.6° | 180.0° |
O20 | C19 | C21 | H11 | 163.8° | 145.7° |
C4 | N7 | C8 | N9 | 0.5° | 0.0° |
N7 | C4 | C3 | H1 | 0.6° | 0.1° |
C4 | N7 | C8 | H3 | 179.4° | 179.9° |
C19 | N18 | C17 | H10 | 180.0° | 179.9° |
C19 | N18 | C17 | C16 | 103.6° | 180.0° |
C19 | N18 | C17 | H8 | 135.8° | 60.0° |
C19 | N18 | C17 | H9 | 17.1° | 59.9° |
N18 | C19 | C21 | H11 | 16.3° | 34.2° |
O13 | C10 | N9 | C8 | 178.1° | 180.0° |
O13 | C10 | N9 | C14 | 2.8° | 0.0° |
C10 | N9 | C8 | N7 | 0.0° | 0.0° |
C10 | N9 | C8 | C14 | 179.2° | 180.0° |
C10 | N9 | C14 | C15 | 80.5° | 90.0° |
C10 | N9 | C8 | H3 | 180.0° | 180.0° |
C10 | N9 | C14 | H4 | 159.1° | 30.1° |
C10 | N9 | C14 | H5 | 39.8° | 150.1° |
N7 | C8 | N9 | H3 | 180.0° | 180.0° |
N7 | C8 | N9 | C14 | 179.1° | 180.0° |
N18 | C17 | C16 | C15 | 13.8° | 125.0° |
N18 | C17 | C16 | H8 | 120.6° | 119.9° |
N18 | C17 | C16 | H9 | 120.7° | 120.0° |
N18 | C17 | C16 | H7 | 166.2° | 54.9° |
N18 | C17 | H8 | H9 | 118.0° | 120.0° |
C8 | N9 | C14 | C15 | 100.3° | 89.9° |
C8 | N9 | C14 | H4 | 20.1° | 150.0° |
C8 | N9 | C14 | H5 | 139.4° | 30.0° |
N9 | C14 | C15 | H4 | 120.4° | 120.1° |
N9 | C14 | C15 | H5 | 120.3° | 120.0° |
N9 | C14 | C15 | C16 | 113.6° | 125.0° |
C14 | N9 | C8 | H3 | 0.9° | 0.0° |
N9 | C14 | H4 | H5 | 118.9° | 120.0° |
N9 | C14 | C15 | H6 | 66.4° | 54.9° |
C14 | C15 | C16 | H6 | 180.0° | 179.9° |
C14 | C15 | C16 | C17 | 179.7° | 179.9° |
C15 | C14 | H4 | H5 | 118.9° | 119.9° |
C14 | C15 | C16 | H7 | 0.3° | 0.0° |
C15 | C16 | C17 | H7 | 180.0° | 179.9° |
C16 | C15 | C14 | H4 | 6.7° | 4.9° |
C16 | C15 | C14 | H5 | 126.0° | 115.0° |
C15 | C16 | C17 | H8 | 134.4° | 115.0° |
C15 | C16 | C17 | H9 | 106.9° | 5.0° |
C17 | C16 | C15 | H6 | 0.3° | 0.0° |
C16 | C17 | H8 | H9 | 118.0° | 120.0° |
C16 | C17 | N18 | H10 | 76.4° | 0.1° |
H4 | C14 | C15 | H6 | 173.3° | 175.0° |
H5 | C14 | C15 | H6 | 54.0° | 65.0° |
H6 | C15 | C16 | H7 | 179.8° | 179.9° |
H7 | C16 | C17 | H8 | 45.5° | 65.0° |
H7 | C16 | C17 | H9 | 73.2° | 175.0° |
H8 | C17 | N18 | H10 | 44.2° | 120.0° |
H9 | C17 | N18 | H10 | 162.9° | 120.0° |
H11 | C21 | N22 | H12 | 14.6° | 86.4° |
H11 | C21 | C23 | H14 | 157.4° | 60.7° |
H12 | N22 | C26 | H19 | 57.8° | 179.1° |
H12 | N22 | C26 | H20 | 62.3° | 60.9° |
H12 | N22 | C26 | H21 | 177.8° | 59.1° |
H14 | C23 | O24 | H15 | 61.7° | 60.0° |
H14 | C23 | C25 | H16 | 61.0° | 173.0° |
H14 | C23 | C25 | H17 | 179.0° | 53.0° |
H14 | C23 | C25 | H18 | 59.0° | 67.0° |
H16 | C25 | H17 | H18 | 120.0° | 120.0° |
H19 | C26 | H20 | H21 | 120.0° | 119.9° |