AK0
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | O1 | sing | 1.43Å | 1.43Å | |
O1 | C2 | sing | 1.36Å | 1.37Å | |
O2 | C11 | sing | 1.43Å | 1.43Å | |
O2 | C3 | sing | 1.36Å | 1.37Å | |
C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C9 | sing | 1.51Å | 1.51Å | |
C5 | C7 | sing | 1.51Å | 1.51Å | |
C9 | C8 | sing | 1.53Å | 1.51Å | |
C21 | C22 | doub | 1.37Å | 1.37Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
F1 | C20 | sing | 1.35Å | 1.36Å | |
C7 | N1 | sing | 1.47Å | 1.48Å | |
C7 | C13 | sing | 1.53Å | 1.54Å | |
C8 | N1 | sing | 1.47Å | 1.47Å | |
C22 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
N1 | C12 | sing | 1.35Å | 1.35Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C12 | O3 | doub | 1.21Å | 1.22Å | |
C18 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
C18 | C15 | sing | 1.47Å | 1.44Å | Aromatic |
C19 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
C14 | C15 | sing | 1.51Å | 1.50Å | |
C17 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
C15 | C16 | doub | 1.34Å | 1.36Å | Aromatic |
N2 | C16 | sing | 1.37Å | 1.37Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C14 | H2 | sing | 1.09Å | 1.10Å | |
C14 | H3 | sing | 1.09Å | 1.10Å | |
C11 | H4 | sing | 1.09Å | 1.10Å | |
C11 | H5 | sing | 1.09Å | 1.10Å | |
C11 | H6 | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C8 | H8 | sing | 1.09Å | 1.10Å | |
C8 | H9 | sing | 1.09Å | 1.10Å | |
C9 | H10 | sing | 1.09Å | 1.10Å | |
C9 | H11 | sing | 1.09Å | 1.10Å | |
C10 | H12 | sing | 1.09Å | 1.10Å | |
C10 | H13 | sing | 1.09Å | 1.10Å | |
C10 | H14 | sing | 1.09Å | 1.10Å | |
C12 | H15 | sing | 1.08Å | 1.08Å | |
C13 | H16 | sing | 1.09Å | 1.10Å | |
C13 | H17 | sing | 1.09Å | 1.10Å | |
N2 | H18 | sing | 0.97Å | 1.00Å | |
C1 | H19 | sing | 1.08Å | 1.08Å | |
C16 | H20 | sing | 1.08Å | 1.08Å | |
C19 | H21 | sing | 1.08Å | 1.08Å | |
C21 | H22 | sing | 1.08Å | 1.08Å | |
C22 | H23 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | O1 | C2 | 117.4° | 117.0° |
O1 | C10 | H12 | 109.5° | 109.5° |
O1 | C10 | H13 | 109.5° | 109.5° |
O1 | C10 | H14 | 109.5° | 109.5° |
O1 | C2 | C3 | 115.1° | 120.2° |
O1 | C2 | C1 | 125.7° | 120.2° |
C11 | O2 | C3 | 117.5° | 117.0° |
O2 | C11 | H4 | 109.5° | 109.5° |
O2 | C11 | H5 | 109.5° | 109.5° |
O2 | C11 | H6 | 109.5° | 109.5° |
O2 | C3 | C2 | 113.9° | 120.2° |
O2 | C3 | C4 | 125.9° | 120.3° |
C3 | C2 | C1 | 119.2° | 119.7° |
C2 | C3 | C4 | 120.1° | 119.6° |
C2 | C1 | C6 | 121.1° | 120.6° |
C2 | C1 | H19 | 119.4° | 119.7° |
C3 | C4 | C5 | 120.7° | 120.6° |
C3 | C4 | H1 | 119.7° | 119.7° |
C1 | C6 | C5 | 119.7° | 119.7° |
C1 | C6 | C9 | 119.3° | 117.5° |
C6 | C1 | H19 | 119.4° | 119.7° |
C4 | C5 | C6 | 119.1° | 120.0° |
C4 | C5 | C7 | 119.1° | 117.7° |
C5 | C4 | H1 | 119.6° | 119.8° |
C5 | C6 | C9 | 121.0° | 122.8° |
C6 | C5 | C7 | 121.8° | 122.3° |
C6 | C9 | C8 | 111.1° | 110.9° |
C6 | C9 | H10 | 109.1° | 109.2° |
C6 | C9 | H11 | 109.1° | 109.2° |
C5 | C7 | N1 | 112.2° | 109.7° |
C5 | C7 | C13 | 110.2° | 109.5° |
C5 | C7 | H7 | 107.5° | 109.4° |
C9 | C8 | N1 | 109.7° | 107.9° |
C9 | C8 | H8 | 109.4° | 109.8° |
C9 | C8 | H9 | 109.4° | 109.9° |
C8 | C9 | H10 | 109.0° | 109.2° |
C8 | C9 | H11 | 109.0° | 109.2° |
C22 | C21 | C20 | 119.5° | 120.5° |
C21 | C22 | C18 | 120.0° | 119.8° |
C22 | C21 | H22 | 120.2° | 119.7° |
C21 | C22 | H23 | 120.0° | 120.1° |
C21 | C20 | F1 | 118.2° | 119.7° |
C21 | C20 | C19 | 122.8° | 120.6° |
C20 | C21 | H22 | 120.2° | 119.8° |
F1 | C20 | C19 | 119.0° | 119.7° |
N1 | C7 | C13 | 111.7° | 109.5° |
C7 | N1 | C8 | 112.4° | 117.3° |
C7 | N1 | C12 | 124.0° | 121.4° |
N1 | C7 | H7 | 107.9° | 109.4° |
C7 | C13 | C14 | 113.4° | 109.5° |
C13 | C7 | H7 | 107.1° | 109.4° |
C7 | C13 | H16 | 108.5° | 109.5° |
C7 | C13 | H17 | 108.5° | 109.5° |
C8 | N1 | C12 | 122.7° | 121.3° |
N1 | C8 | H8 | 109.4° | 109.7° |
N1 | C8 | H9 | 109.4° | 109.8° |
C22 | C18 | C17 | 118.7° | 120.0° |
C22 | C18 | C15 | 134.4° | 134.0° |
C18 | C22 | H23 | 120.0° | 120.1° |
C20 | C19 | C17 | 117.7° | 119.8° |
C20 | C19 | H21 | 121.1° | 120.1° |
N1 | C12 | O3 | 122.8° | 120.0° |
N1 | C12 | H15 | 118.6° | 120.0° |
C13 | C14 | C15 | 113.8° | 109.5° |
C13 | C14 | H2 | 108.4° | 109.5° |
C13 | C14 | H3 | 108.4° | 109.5° |
C14 | C13 | H16 | 108.5° | 109.5° |
C14 | C13 | H17 | 108.5° | 109.4° |
O3 | C12 | H15 | 118.6° | 120.0° |
C17 | C18 | C15 | 106.9° | 106.0° |
C18 | C17 | C19 | 121.3° | 119.4° |
C18 | C17 | N2 | 107.5° | 107.2° |
C18 | C15 | C14 | 126.7° | 126.5° |
C18 | C15 | C16 | 106.1° | 106.9° |
C19 | C17 | N2 | 131.2° | 133.4° |
C17 | C19 | H21 | 121.2° | 120.2° |
C14 | C15 | C16 | 127.2° | 126.5° |
C15 | C14 | H2 | 108.4° | 109.4° |
C15 | C14 | H3 | 108.4° | 109.5° |
C17 | N2 | C16 | 109.0° | 109.8° |
C17 | N2 | H18 | 125.5° | 125.1° |
C15 | C16 | N2 | 110.5° | 110.0° |
C15 | C16 | H20 | 124.8° | 125.0° |
C16 | N2 | H18 | 125.5° | 125.1° |
N2 | C16 | H20 | 124.8° | 125.0° |
H2 | C14 | H3 | 109.5° | 109.5° |
H4 | C11 | H5 | 109.5° | 109.5° |
H4 | C11 | H6 | 109.5° | 109.4° |
H5 | C11 | H6 | 109.5° | 109.4° |
H8 | C8 | H9 | 109.5° | 109.7° |
H10 | C9 | H11 | 109.5° | 109.2° |
H12 | C10 | H13 | 109.5° | 109.5° |
H12 | C10 | H14 | 109.5° | 109.5° |
H13 | C10 | H14 | 109.4° | 109.4° |
H16 | C13 | H17 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | O1 | C2 | C3 | 173.1° | 180.0° |
C10 | O1 | C2 | C1 | 8.9° | 0.5° |
O1 | C10 | H12 | H13 | 120.0° | 120.0° |
O1 | C10 | H12 | H14 | 120.0° | 120.0° |
O1 | C10 | H13 | H14 | 120.0° | 120.0° |
O1 | C2 | C3 | O2 | 1.3° | 0.2° |
O1 | C2 | C3 | C1 | 178.1° | 179.5° |
O1 | C2 | C3 | C4 | 179.6° | 179.8° |
O1 | C2 | C1 | C6 | 179.1° | 179.6° |
C2 | O1 | C10 | H12 | 180.0° | 60.0° |
C2 | O1 | C10 | H13 | 60.0° | 60.0° |
C2 | O1 | C10 | H14 | 60.0° | 180.0° |
O1 | C2 | C1 | H19 | 0.9° | 0.1° |
C11 | O2 | C3 | C2 | 174.4° | 180.0° |
C11 | O2 | C3 | C4 | 7.4° | 0.0° |
O2 | C11 | H4 | H5 | 120.0° | 120.0° |
O2 | C11 | H4 | H6 | 120.0° | 120.0° |
O2 | C11 | H5 | H6 | 120.0° | 120.0° |
O2 | C3 | C2 | C4 | 178.3° | 180.0° |
O2 | C3 | C2 | C1 | 179.5° | 179.7° |
O2 | C3 | C4 | C5 | 180.0° | 179.8° |
O2 | C3 | C4 | H1 | 0.0° | 0.0° |
C3 | O2 | C11 | H4 | 180.0° | 60.0° |
C3 | O2 | C11 | H5 | 60.0° | 60.0° |
C3 | O2 | C11 | H6 | 60.0° | 180.0° |
C3 | C2 | C1 | C6 | 1.2° | 0.9° |
C2 | C3 | C4 | C5 | 1.9° | 0.2° |
C2 | C3 | C4 | H1 | 178.1° | 180.0° |
C3 | C2 | C1 | H19 | 178.8° | 179.6° |
C1 | C2 | C3 | C4 | 2.2° | 0.3° |
C2 | C1 | C6 | H19 | 180.0° | 179.5° |
C2 | C1 | C6 | C5 | 0.2° | 1.0° |
C2 | C1 | C6 | C9 | 178.9° | 178.7° |
C3 | C4 | C5 | H1 | 180.0° | 179.8° |
C3 | C4 | C5 | C6 | 0.5° | 0.1° |
C3 | C4 | C5 | C7 | 179.3° | 179.7° |
C1 | C6 | C5 | C4 | 0.6° | 0.4° |
C1 | C6 | C5 | C9 | 178.6° | 179.7° |
C1 | C6 | C5 | C7 | 178.2° | 179.1° |
C1 | C6 | C9 | C8 | 162.2° | 160.3° |
C1 | C6 | C9 | H10 | 77.6° | 79.3° |
C1 | C6 | C9 | H11 | 42.0° | 40.0° |
C4 | C5 | C6 | C7 | 178.8° | 179.5° |
C4 | C5 | C6 | C9 | 179.2° | 179.2° |
C4 | C5 | C7 | N1 | 167.0° | 169.0° |
C4 | C5 | C7 | C13 | 67.8° | 70.9° |
C4 | C5 | C7 | H7 | 48.6° | 49.0° |
C5 | C6 | C9 | C8 | 19.2° | 20.0° |
C6 | C5 | C7 | N1 | 11.7° | 11.5° |
C6 | C5 | C7 | C13 | 113.4° | 108.7° |
C6 | C5 | C4 | H1 | 179.5° | 179.9° |
C6 | C5 | C7 | H7 | 130.2° | 131.4° |
C5 | C6 | C9 | H10 | 101.1° | 100.3° |
C5 | C6 | C9 | H11 | 139.4° | 140.4° |
C5 | C6 | C1 | H19 | 179.8° | 179.6° |
C9 | C6 | C5 | C7 | 0.4° | 1.3° |
C6 | C9 | C8 | H10 | 120.3° | 120.3° |
C6 | C9 | C8 | H11 | 120.2° | 120.3° |
C6 | C9 | C8 | N1 | 50.9° | 47.5° |
C6 | C9 | C8 | H8 | 171.0° | 167.1° |
C6 | C9 | C8 | H9 | 69.1° | 72.2° |
C6 | C9 | H10 | H11 | 119.3° | 119.3° |
C9 | C6 | C1 | H19 | 1.1° | 0.7° |
C5 | C7 | N1 | C13 | 124.3° | 120.1° |
C5 | C7 | N1 | H7 | 118.3° | 120.0° |
C5 | C7 | C13 | H7 | 116.7° | 119.9° |
C5 | C7 | N1 | C8 | 44.9° | 44.4° |
C5 | C7 | N1 | C12 | 124.5° | 135.6° |
C5 | C7 | C13 | C14 | 152.6° | 175.0° |
C7 | C5 | C4 | H1 | 0.7° | 0.6° |
C5 | C7 | C13 | H16 | 86.8° | 55.0° |
C5 | C7 | C13 | H17 | 32.0° | 65.0° |
C9 | C8 | N1 | C7 | 66.2° | 64.3° |
C9 | C8 | N1 | H8 | 120.0° | 119.6° |
C9 | C8 | N1 | H9 | 120.0° | 119.7° |
C9 | C8 | N1 | C12 | 103.4° | 115.7° |
C9 | C8 | H8 | H9 | 119.9° | 120.8° |
C8 | C9 | H10 | H11 | 119.2° | 119.3° |
C22 | C21 | C20 | H22 | 180.0° | 179.9° |
C22 | C21 | C20 | F1 | 179.9° | 180.0° |
C21 | C22 | C18 | H23 | 180.0° | 179.9° |
C22 | C21 | C20 | C19 | 0.2° | 0.1° |
C21 | C22 | C18 | C17 | 0.1° | 0.0° |
C21 | C22 | C18 | C15 | 179.8° | 179.7° |
C21 | C20 | F1 | C19 | 179.9° | 179.9° |
C20 | C21 | C22 | C18 | 0.1° | 0.1° |
C21 | C20 | C19 | C17 | 0.1° | 0.0° |
C21 | C20 | C19 | H21 | 179.9° | 180.0° |
C20 | C21 | C22 | H23 | 179.9° | 180.0° |
F1 | C20 | C19 | C17 | 180.0° | 180.0° |
F1 | C20 | C19 | H21 | 0.0° | 0.1° |
F1 | C20 | C21 | H22 | 0.1° | 0.1° |
N1 | C7 | C13 | H7 | 117.9° | 119.8° |
C7 | N1 | C8 | C12 | 169.6° | 180.0° |
N1 | C7 | C13 | C14 | 82.0° | 64.7° |
C7 | N1 | C12 | O3 | 2.5° | 180.0° |
C7 | N1 | C8 | H8 | 173.7° | 176.1° |
C7 | N1 | C8 | H9 | 53.8° | 55.4° |
C7 | N1 | C12 | H15 | 177.5° | 0.0° |
N1 | C7 | C13 | H16 | 38.6° | 175.2° |
N1 | C7 | C13 | H17 | 157.4° | 55.2° |
C13 | C7 | N1 | C8 | 79.4° | 75.7° |
C13 | C7 | N1 | C12 | 111.2° | 104.3° |
C7 | C13 | C14 | H16 | 120.6° | 120.0° |
C7 | C13 | C14 | H17 | 120.6° | 120.0° |
C7 | C13 | C14 | C15 | 146.6° | 180.0° |
C7 | C13 | C14 | H2 | 26.0° | 60.1° |
C7 | C13 | C14 | H3 | 92.8° | 60.0° |
C7 | C13 | H16 | H17 | 118.2° | 120.0° |
C8 | N1 | C12 | O3 | 170.8° | 0.0° |
C8 | N1 | C7 | H7 | 163.1° | 164.5° |
N1 | C8 | H8 | H9 | 119.9° | 120.7° |
N1 | C8 | C9 | H10 | 69.3° | 72.9° |
N1 | C8 | C9 | H11 | 171.2° | 167.8° |
C8 | N1 | C12 | H15 | 9.2° | 180.0° |
C22 | C18 | C17 | C15 | 179.9° | 179.8° |
C22 | C18 | C17 | C19 | 0.0° | 0.0° |
C22 | C18 | C15 | C14 | 0.4° | 0.2° |
C22 | C18 | C17 | N2 | 179.9° | 180.0° |
C22 | C18 | C15 | C16 | 179.7° | 179.9° |
C18 | C22 | C21 | H22 | 179.8° | 180.0° |
C20 | C19 | C17 | C18 | 0.0° | 0.0° |
C20 | C19 | C17 | H21 | 180.0° | 179.9° |
C20 | C19 | C17 | N2 | 179.9° | 180.0° |
C19 | C20 | C21 | H22 | 179.8° | 180.0° |
N1 | C12 | O3 | H15 | 180.0° | 180.0° |
C12 | N1 | C7 | H7 | 6.3° | 15.6° |
C12 | N1 | C8 | H8 | 16.7° | 3.9° |
C12 | N1 | C8 | H9 | 136.6° | 124.6° |
C13 | C14 | C15 | C18 | 41.2° | 85.4° |
C13 | C14 | C15 | H2 | 120.6° | 120.0° |
C13 | C14 | C15 | H3 | 120.6° | 120.1° |
C13 | C14 | C15 | C16 | 139.6° | 95.0° |
C13 | C14 | H2 | H3 | 118.1° | 120.1° |
C14 | C13 | C7 | H7 | 35.9° | 55.1° |
C14 | C13 | H16 | H17 | 118.2° | 120.0° |
C18 | C17 | C19 | N2 | 179.9° | 180.0° |
C17 | C18 | C15 | C14 | 179.7° | 179.9° |
C17 | C18 | C15 | C16 | 0.4° | 0.4° |
C18 | C17 | N2 | C16 | 0.1° | 0.0° |
C18 | C17 | N2 | H18 | 179.8° | 179.7° |
C18 | C17 | C19 | H21 | 180.0° | 179.9° |
C17 | C18 | C22 | H23 | 179.9° | 179.9° |
C15 | C18 | C17 | C19 | 179.9° | 179.8° |
C18 | C15 | C14 | C16 | 179.2° | 179.6° |
C15 | C18 | C17 | N2 | 0.1° | 0.2° |
C18 | C15 | C16 | N2 | 0.5° | 0.3° |
C18 | C15 | C14 | H2 | 79.5° | 34.6° |
C18 | C15 | C14 | H3 | 161.8° | 154.6° |
C18 | C15 | C16 | H20 | 179.5° | 179.7° |
C15 | C18 | C22 | H23 | 0.2° | 0.2° |
C19 | C17 | N2 | C16 | 179.8° | 180.0° |
C19 | C17 | N2 | H18 | 0.2° | 0.3° |
C14 | C15 | C16 | N2 | 179.8° | 180.0° |
C15 | C14 | H2 | H3 | 118.0° | 120.0° |
C15 | C14 | C13 | H16 | 92.8° | 60.0° |
C15 | C14 | C13 | H17 | 26.0° | 60.0° |
C14 | C15 | C16 | H20 | 0.2° | 0.0° |
C17 | N2 | C16 | C15 | 0.4° | 0.2° |
C17 | N2 | C16 | H18 | 180.0° | 179.7° |
C17 | N2 | C16 | H20 | 179.6° | 179.8° |
N2 | C17 | C19 | H21 | 0.1° | 0.0° |
C15 | C16 | N2 | H20 | 180.0° | 180.0° |
C16 | C15 | C14 | H2 | 99.8° | 145.1° |
C16 | C15 | C14 | H3 | 19.0° | 25.1° |
C15 | C16 | N2 | H18 | 179.6° | 179.9° |
H2 | C14 | C13 | H16 | 146.6° | 59.9° |
H2 | C14 | C13 | H17 | 94.7° | 180.0° |
H3 | C14 | C13 | H16 | 27.8° | 180.0° |
H3 | C14 | C13 | H17 | 146.6° | 60.0° |
H4 | C11 | H5 | H6 | 120.0° | 119.9° |
H7 | C7 | C13 | H16 | 156.5° | 65.0° |
H7 | C7 | C13 | H17 | 84.7° | 175.0° |
H8 | C8 | C9 | H10 | 50.7° | 46.7° |
H8 | C8 | C9 | H11 | 68.8° | 72.6° |
H9 | C8 | C9 | H10 | 170.6° | 167.5° |
H9 | C8 | C9 | H11 | 51.1° | 48.2° |
H12 | C10 | H13 | H14 | 120.0° | 120.0° |
H18 | N2 | C16 | H20 | 0.4° | 0.1° |
H22 | C21 | C22 | H23 | 0.2° | 0.1° |