AKU
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 | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C9 | sing | 1.51Å | 1.51Å | |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | C13 | sing | 1.53Å | 1.54Å | |
| C8 | N1 | sing | 1.47Å | 1.46Å | |
| C21 | C22 | doub | 1.37Å | 1.38Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C12 | sing | 1.35Å | 1.35Å | |
| C22 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C12 | O3 | doub | 1.21Å | 1.22Å | |
| C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C15 | sing | 1.46Å | 1.44Å | Aromatic |
| C18 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | doub | 1.34Å | 1.37Å | Aromatic |
| C19 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | N2 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | N2 | 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 | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O1 | C2 | 117.9° | 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 | 115.0° | 120.2° |
| O1 | C2 | C1 | 125.7° | 120.1° |
| C11 | O2 | C3 | 116.6° | 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 | 115.5° | 120.2° |
| O2 | C3 | C4 | 124.8° | 120.2° |
| C3 | C2 | C1 | 119.3° | 119.7° |
| C2 | C3 | C4 | 119.8° | 119.6° |
| C2 | C1 | C6 | 121.1° | 120.6° |
| C2 | C1 | H19 | 119.5° | 119.7° |
| C3 | C4 | C5 | 121.0° | 120.5° |
| C3 | C4 | H1 | 119.5° | 119.8° |
| C1 | C6 | C5 | 119.3° | 119.6° |
| C1 | C6 | C9 | 119.7° | 117.5° |
| C6 | C1 | H19 | 119.4° | 119.7° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | C7 | 118.4° | 117.7° |
| C5 | C4 | H1 | 119.5° | 119.7° |
| C5 | C6 | C9 | 121.0° | 122.8° |
| C6 | C5 | C7 | 122.1° | 122.3° |
| C6 | C9 | C8 | 111.8° | 110.9° |
| C6 | C9 | H10 | 108.9° | 109.2° |
| C6 | C9 | H11 | 108.9° | 109.2° |
| C5 | C7 | N1 | 111.2° | 109.7° |
| C5 | C7 | C13 | 112.7° | 109.4° |
| C5 | C7 | H7 | 106.9° | 109.4° |
| C9 | C8 | N1 | 109.4° | 107.9° |
| C9 | C8 | H8 | 109.5° | 109.8° |
| C9 | C8 | H9 | 109.5° | 109.8° |
| C8 | C9 | H10 | 108.9° | 109.2° |
| C8 | C9 | H11 | 108.9° | 109.2° |
| N1 | C7 | C13 | 111.8° | 109.4° |
| C7 | N1 | C8 | 114.0° | 117.3° |
| C7 | N1 | C12 | 121.9° | 121.3° |
| N1 | C7 | H7 | 107.3° | 109.5° |
| C7 | C13 | C14 | 106.8° | 109.4° |
| C13 | C7 | H7 | 106.5° | 109.4° |
| C7 | C13 | H16 | 110.1° | 109.5° |
| C7 | C13 | H17 | 110.1° | 109.5° |
| C8 | N1 | C12 | 124.1° | 121.3° |
| N1 | C8 | H8 | 109.5° | 109.7° |
| N1 | C8 | H9 | 109.5° | 109.8° |
| C22 | C21 | C20 | 121.2° | 120.5° |
| C21 | C22 | C18 | 119.3° | 119.8° |
| C22 | C21 | H23 | 119.4° | 119.8° |
| C21 | C22 | H24 | 120.4° | 120.1° |
| C21 | C20 | C19 | 121.4° | 120.7° |
| C21 | C20 | H22 | 119.3° | 119.6° |
| C20 | C21 | H23 | 119.4° | 119.7° |
| N1 | C12 | O3 | 125.4° | 120.0° |
| N1 | C12 | H15 | 117.3° | 120.0° |
| C22 | C18 | C15 | 134.8° | 134.1° |
| C22 | C18 | C17 | 118.3° | 119.9° |
| C18 | C22 | H24 | 120.3° | 120.1° |
| C13 | C14 | C15 | 117.1° | 109.5° |
| C13 | C14 | H2 | 107.5° | 109.4° |
| C13 | C14 | H3 | 107.5° | 109.5° |
| C14 | C13 | H16 | 110.2° | 109.5° |
| C14 | C13 | H17 | 110.1° | 109.4° |
| O3 | C12 | H15 | 117.3° | 120.0° |
| C20 | C19 | C17 | 117.5° | 119.8° |
| C20 | C19 | H21 | 121.3° | 120.2° |
| C19 | C20 | H22 | 119.3° | 119.7° |
| C15 | C18 | C17 | 106.9° | 106.0° |
| C18 | C15 | C14 | 128.1° | 126.5° |
| C18 | C15 | C16 | 105.9° | 107.0° |
| C18 | C17 | C19 | 122.4° | 119.3° |
| C18 | C17 | N2 | 107.6° | 107.1° |
| C14 | C15 | C16 | 126.0° | 126.4° |
| C15 | C14 | H2 | 107.5° | 109.4° |
| C15 | C14 | H3 | 107.6° | 109.5° |
| C15 | C16 | N2 | 110.7° | 109.9° |
| C15 | C16 | H20 | 124.7° | 125.1° |
| C19 | C17 | N2 | 130.0° | 133.6° |
| C17 | C19 | H21 | 121.3° | 120.0° |
| C17 | N2 | C16 | 108.9° | 109.9° |
| C17 | N2 | H18 | 125.6° | 125.0° |
| C16 | N2 | H18 | 125.5° | 125.1° |
| N2 | C16 | H20 | 124.7° | 125.0° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.4° | 109.5° |
| H4 | C11 | H6 | 109.4° | 109.4° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.4° | 109.7° |
| H10 | C9 | H11 | 109.5° | 109.1° |
| H12 | C10 | H13 | 109.4° | 109.5° |
| H12 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H16 | C13 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O1 | C2 | C3 | 170.3° | 180.0° |
| C10 | O1 | C2 | C1 | 9.3° | 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 | 0.4° | 0.1° |
| O1 | C2 | C3 | C1 | 179.6° | 179.6° |
| O1 | C2 | C3 | C4 | 179.7° | 179.8° |
| O1 | C2 | C1 | C6 | 179.5° | 179.6° |
| C2 | O1 | C10 | H12 | 180.0° | 60.0° |
| C2 | O1 | C10 | H13 | 60.0° | 60.1° |
| C2 | O1 | C10 | H14 | 60.0° | 180.0° |
| O1 | C2 | C1 | H19 | 0.5° | 0.1° |
| C11 | O2 | C3 | C2 | 178.1° | 180.0° |
| C11 | O2 | C3 | C4 | 1.1° | 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 | 179.3° | 179.9° |
| O2 | C3 | C2 | C1 | 180.0° | 179.7° |
| O2 | C3 | C4 | C5 | 179.1° | 179.8° |
| O2 | C3 | C4 | H1 | 0.9° | 0.1° |
| C3 | O2 | C11 | H4 | 180.0° | 180.0° |
| C3 | O2 | C11 | H5 | 60.0° | 60.0° |
| C3 | O2 | C11 | H6 | 60.0° | 60.0° |
| C3 | C2 | C1 | C6 | 1.0° | 0.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.3° |
| C2 | C3 | C4 | H1 | 179.9° | 180.0° |
| C3 | C2 | C1 | H19 | 179.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.7° | 0.3° |
| C2 | C1 | C6 | H19 | 180.0° | 179.4° |
| C2 | C1 | C6 | C5 | 0.5° | 1.0° |
| C2 | C1 | C6 | C9 | 179.8° | 178.7° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.6° | 0.2° |
| C3 | C4 | C5 | C7 | 178.2° | 179.8° |
| C1 | C6 | C5 | C4 | 0.3° | 0.4° |
| C1 | C6 | C5 | C9 | 179.4° | 179.7° |
| C1 | C6 | C5 | C7 | 177.8° | 179.1° |
| C1 | C6 | C9 | C8 | 164.3° | 160.3° |
| C1 | C6 | C9 | H10 | 75.4° | 79.3° |
| C1 | C6 | C9 | H11 | 43.9° | 39.9° |
| C4 | C5 | C6 | C7 | 177.5° | 179.6° |
| C4 | C5 | C6 | C9 | 179.0° | 179.2° |
| C4 | C5 | C7 | N1 | 165.2° | 169.1° |
| C4 | C5 | C7 | C13 | 68.3° | 70.9° |
| C4 | C5 | C7 | H7 | 48.3° | 49.0° |
| C5 | C6 | C9 | C8 | 16.4° | 20.0° |
| C6 | C5 | C7 | N1 | 12.3° | 11.4° |
| C6 | C5 | C7 | C13 | 114.2° | 108.7° |
| C6 | C5 | C4 | H1 | 179.4° | 179.9° |
| C6 | C5 | C7 | H7 | 129.2° | 131.5° |
| C5 | C6 | C9 | H10 | 104.0° | 100.3° |
| C5 | C6 | C9 | H11 | 136.7° | 140.4° |
| C5 | C6 | C1 | H19 | 179.5° | 179.6° |
| C9 | C6 | C5 | C7 | 1.6° | 1.2° |
| C6 | C9 | C8 | H10 | 120.4° | 120.4° |
| C6 | C9 | C8 | H11 | 120.3° | 120.3° |
| C6 | C9 | C8 | N1 | 47.6° | 47.5° |
| C6 | C9 | C8 | H8 | 167.6° | 167.1° |
| C6 | C9 | C8 | H9 | 72.4° | 72.1° |
| C6 | C9 | H10 | H11 | 118.9° | 119.3° |
| C9 | C6 | C1 | H19 | 0.2° | 0.8° |
| C5 | C7 | N1 | C13 | 127.0° | 120.0° |
| C5 | C7 | N1 | H7 | 116.6° | 120.1° |
| C5 | C7 | C13 | H7 | 116.9° | 119.9° |
| C5 | C7 | N1 | C8 | 46.3° | 44.3° |
| C5 | C7 | N1 | C12 | 132.0° | 135.6° |
| C5 | C7 | C13 | C14 | 164.3° | 175.0° |
| C7 | C5 | C4 | H1 | 1.8° | 0.6° |
| C5 | C7 | C13 | H16 | 76.1° | 55.0° |
| C5 | C7 | C13 | H17 | 44.7° | 65.0° |
| C9 | C8 | N1 | C7 | 65.6° | 64.3° |
| C9 | C8 | N1 | H8 | 120.0° | 119.6° |
| C9 | C8 | N1 | H9 | 120.0° | 119.7° |
| C9 | C8 | N1 | C12 | 112.6° | 115.7° |
| C9 | C8 | H8 | H9 | 120.0° | 120.8° |
| C8 | C9 | H10 | H11 | 118.9° | 119.3° |
| N1 | C7 | C13 | H7 | 116.9° | 119.9° |
| C7 | N1 | C8 | C12 | 178.2° | 179.9° |
| N1 | C7 | C13 | C14 | 69.5° | 64.8° |
| C7 | N1 | C12 | O3 | 174.9° | 180.0° |
| C7 | N1 | C8 | H8 | 174.4° | 176.1° |
| C7 | N1 | C8 | H9 | 54.4° | 55.4° |
| C7 | N1 | C12 | H15 | 5.0° | 0.1° |
| N1 | C7 | C13 | H16 | 50.0° | 175.2° |
| N1 | C7 | C13 | H17 | 170.9° | 55.2° |
| C13 | C7 | N1 | C8 | 80.7° | 75.7° |
| C13 | C7 | N1 | C12 | 101.0° | 104.4° |
| C7 | C13 | C14 | H16 | 119.6° | 120.0° |
| C7 | C13 | C14 | H17 | 119.5° | 120.0° |
| C7 | C13 | C14 | C15 | 142.2° | 180.0° |
| C7 | C13 | C14 | H2 | 21.1° | 60.0° |
| C7 | C13 | C14 | H3 | 96.6° | 60.0° |
| C7 | C13 | H16 | H17 | 121.2° | 120.0° |
| C8 | N1 | C12 | O3 | 7.0° | 0.1° |
| C8 | N1 | C7 | H7 | 162.9° | 164.4° |
| N1 | C8 | H8 | H9 | 120.1° | 120.7° |
| N1 | C8 | C9 | H10 | 72.8° | 72.9° |
| N1 | C8 | C9 | H11 | 167.9° | 167.8° |
| C8 | N1 | C12 | H15 | 173.0° | 180.0° |
| C22 | C21 | C20 | H23 | 180.0° | 179.8° |
| C21 | C22 | C18 | H24 | 180.0° | 179.8° |
| C22 | C21 | C20 | C19 | 0.0° | 0.2° |
| C21 | C22 | C18 | C15 | 179.8° | 179.7° |
| C21 | C22 | C18 | C17 | 0.1° | 0.2° |
| C22 | C21 | C20 | H22 | 179.9° | 179.9° |
| C20 | C21 | C22 | C18 | 0.1° | 0.2° |
| C21 | C20 | C19 | H22 | 180.0° | 179.9° |
| C21 | C20 | C19 | C17 | 0.1° | 0.1° |
| C21 | C20 | C19 | H21 | 179.9° | 180.0° |
| C20 | C21 | C22 | H24 | 179.9° | 180.0° |
| N1 | C12 | O3 | H15 | 180.0° | 179.9° |
| C12 | N1 | C7 | H7 | 15.4° | 15.5° |
| C12 | N1 | C8 | H8 | 7.3° | 4.0° |
| C12 | N1 | C8 | H9 | 127.4° | 124.7° |
| C22 | C18 | C15 | C17 | 179.9° | 179.9° |
| C22 | C18 | C15 | C14 | 0.3° | 0.1° |
| C22 | C18 | C15 | C16 | 179.9° | 180.0° |
| C22 | C18 | C17 | C19 | 0.0° | 0.1° |
| C22 | C18 | C17 | N2 | 180.0° | 179.9° |
| C18 | C22 | C21 | H23 | 179.9° | 179.9° |
| C13 | C14 | C15 | C18 | 21.9° | 85.1° |
| C13 | C14 | C15 | H2 | 121.1° | 119.9° |
| C13 | C14 | C15 | H3 | 121.1° | 120.0° |
| C13 | C14 | C15 | C16 | 158.6° | 95.0° |
| C13 | C14 | H2 | H3 | 116.5° | 120.0° |
| C14 | C13 | C7 | H7 | 47.4° | 55.2° |
| C14 | C13 | H16 | H17 | 121.3° | 120.0° |
| C20 | C19 | C17 | C18 | 0.1° | 0.0° |
| C20 | C19 | C17 | H21 | 180.0° | 179.9° |
| C20 | C19 | C17 | N2 | 179.9° | 179.9° |
| C19 | C20 | C21 | H23 | 180.0° | 180.0° |
| C18 | C15 | C14 | C16 | 179.5° | 179.9° |
| C15 | C18 | C17 | C19 | 179.9° | 179.8° |
| C15 | C18 | C17 | N2 | 0.1° | 0.2° |
| C18 | C15 | C16 | N2 | 0.3° | 0.1° |
| C18 | C15 | C14 | H2 | 99.2° | 34.8° |
| C18 | C15 | C14 | H3 | 143.0° | 154.8° |
| C18 | C15 | C16 | H20 | 179.7° | 179.9° |
| C15 | C18 | C22 | H24 | 0.2° | 0.0° |
| C17 | C18 | C15 | C14 | 179.9° | 179.9° |
| C17 | C18 | C15 | C16 | 0.3° | 0.0° |
| C18 | C17 | C19 | N2 | 179.9° | 180.0° |
| C18 | C17 | N2 | C16 | 0.1° | 0.2° |
| C18 | C17 | N2 | H18 | 179.9° | 180.0° |
| C18 | C17 | C19 | H21 | 179.9° | 180.0° |
| C17 | C18 | C22 | H24 | 179.9° | 180.0° |
| C14 | C15 | C16 | N2 | 179.9° | 180.0° |
| C15 | C14 | H2 | H3 | 116.6° | 120.0° |
| C15 | C14 | C13 | H16 | 98.2° | 59.9° |
| C15 | C14 | C13 | H17 | 22.7° | 60.1° |
| C14 | C15 | C16 | H20 | 0.1° | 0.1° |
| C15 | C16 | N2 | C17 | 0.2° | 0.2° |
| C15 | C16 | N2 | H20 | 180.0° | 180.0° |
| C16 | C15 | C14 | H2 | 80.3° | 145.1° |
| C16 | C15 | C14 | H3 | 37.5° | 25.0° |
| C15 | C16 | N2 | H18 | 179.7° | 180.0° |
| C19 | C17 | N2 | C16 | 179.9° | 179.8° |
| C19 | C17 | N2 | H18 | 0.1° | 0.0° |
| C17 | C19 | C20 | H22 | 179.8° | 180.0° |
| C17 | N2 | C16 | H18 | 180.0° | 179.8° |
| C17 | N2 | C16 | H20 | 179.7° | 179.7° |
| N2 | C17 | C19 | H21 | 0.1° | 0.0° |
| H2 | C14 | C13 | H16 | 140.7° | 60.0° |
| H2 | C14 | C13 | H17 | 98.4° | 180.0° |
| H3 | C14 | C13 | H16 | 22.9° | 180.0° |
| H3 | C14 | C13 | H17 | 143.8° | 60.0° |
| H4 | C11 | H5 | H6 | 119.9° | 120.0° |
| H7 | C7 | C13 | H16 | 167.0° | 64.8° |
| H7 | C7 | C13 | H17 | 72.2° | 175.1° |
| H8 | C8 | C9 | H10 | 47.2° | 46.7° |
| H8 | C8 | C9 | H11 | 72.1° | 72.6° |
| H9 | C8 | C9 | H10 | 167.2° | 167.5° |
| H9 | C8 | C9 | H11 | 47.9° | 48.2° |
| H12 | C10 | H13 | H14 | 120.0° | 120.0° |
| H18 | N2 | C16 | H20 | 0.3° | 0.0° |
| H21 | C19 | C20 | H22 | 0.2° | 0.0° |
| H22 | C20 | C21 | H23 | 0.0° | 0.0° |
| H23 | C21 | C22 | H24 | 0.1° | 0.2° |
