AKO
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 | 1.40Å | Aromatic |
| N1 | C12 | sing | 1.35Å | 1.35Å | |
| C22 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C23 | C20 | sing | 1.51Å | 1.50Å | |
| C12 | O3 | doub | 1.21Å | 1.22Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C18 | C15 | sing | 1.47Å | 1.44Å | Aromatic |
| C18 | C17 | doub | 1.41Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.37Å | Aromatic |
| C19 | C17 | sing | 1.39Å | 1.39Å | 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 | |
| C21 | H22 | sing | 1.08Å | 1.08Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O1 | C2 | 118.0° | 117.0° |
| O1 | C10 | H12 | 109.5° | 109.5° |
| O1 | C10 | H13 | 109.4° | 109.5° |
| O1 | C10 | H14 | 109.4° | 109.4° |
| O1 | C2 | C3 | 115.1° | 120.1° |
| O1 | C2 | C1 | 125.8° | 120.1° |
| C11 | O2 | C3 | 115.8° | 117.1° |
| O2 | C11 | H4 | 109.5° | 109.5° |
| O2 | C11 | H5 | 109.5° | 109.4° |
| O2 | C11 | H6 | 109.5° | 109.4° |
| O2 | C3 | C2 | 115.9° | 120.3° |
| O2 | C3 | C4 | 124.1° | 120.2° |
| C3 | C2 | C1 | 119.0° | 119.7° |
| C2 | C3 | C4 | 120.0° | 119.5° |
| C2 | C1 | C6 | 121.4° | 120.6° |
| C2 | C1 | H19 | 119.3° | 119.7° |
| C3 | C4 | C5 | 120.9° | 120.6° |
| C3 | C4 | H1 | 119.5° | 119.7° |
| C1 | C6 | C5 | 119.1° | 119.7° |
| C1 | C6 | C9 | 119.8° | 117.5° |
| C6 | C1 | H19 | 119.3° | 119.7° |
| C4 | C5 | C6 | 119.5° | 119.9° |
| C4 | C5 | C7 | 118.2° | 117.7° |
| C5 | C4 | H1 | 119.5° | 119.8° |
| C5 | C6 | C9 | 121.0° | 122.8° |
| C6 | C5 | C7 | 122.3° | 122.4° |
| C6 | C9 | C8 | 112.0° | 110.9° |
| C6 | C9 | H10 | 108.8° | 109.2° |
| C6 | C9 | H11 | 108.9° | 109.2° |
| C5 | C7 | N1 | 111.2° | 109.7° |
| C5 | C7 | C13 | 112.4° | 109.4° |
| C5 | C7 | H7 | 107.0° | 109.5° |
| C9 | C8 | N1 | 109.8° | 107.9° |
| C9 | C8 | H8 | 109.3° | 109.8° |
| C9 | C8 | H9 | 109.3° | 109.8° |
| C8 | C9 | H10 | 108.9° | 109.2° |
| C8 | C9 | H11 | 108.9° | 109.2° |
| N1 | C7 | C13 | 112.0° | 109.4° |
| C7 | N1 | C8 | 114.4° | 117.3° |
| C7 | N1 | C12 | 121.3° | 121.3° |
| N1 | C7 | H7 | 107.4° | 109.4° |
| C7 | C13 | C14 | 108.9° | 109.5° |
| C13 | C7 | H7 | 106.5° | 109.4° |
| C7 | C13 | H16 | 109.6° | 109.4° |
| C7 | C13 | H17 | 109.6° | 109.5° |
| C8 | N1 | C12 | 124.3° | 121.3° |
| N1 | C8 | H8 | 109.4° | 109.8° |
| N1 | C8 | H9 | 109.4° | 109.8° |
| C22 | C21 | C20 | 122.1° | 120.5° |
| C21 | C22 | C18 | 119.1° | 119.8° |
| C22 | C21 | H22 | 119.0° | 119.7° |
| C21 | C22 | H23 | 120.4° | 120.1° |
| C21 | C20 | C23 | 119.5° | 119.7° |
| C21 | C20 | C19 | 120.0° | 120.6° |
| C20 | C21 | H22 | 119.0° | 119.7° |
| N1 | C12 | O3 | 125.2° | 120.0° |
| N1 | C12 | H15 | 117.4° | 120.0° |
| C22 | C18 | C15 | 134.7° | 134.0° |
| C22 | C18 | C17 | 118.3° | 120.0° |
| C18 | C22 | H23 | 120.5° | 120.2° |
| C13 | C14 | C15 | 114.5° | 109.5° |
| C13 | C14 | H2 | 108.2° | 109.5° |
| C13 | C14 | H3 | 108.2° | 109.5° |
| C14 | C13 | H16 | 109.6° | 109.5° |
| C14 | C13 | H17 | 109.6° | 109.5° |
| C23 | C20 | C19 | 120.4° | 119.7° |
| C20 | C23 | H24 | 109.5° | 109.4° |
| C20 | C23 | H25 | 109.5° | 109.5° |
| C20 | C23 | H26 | 109.5° | 109.5° |
| O3 | C12 | H15 | 117.4° | 120.0° |
| C20 | C19 | C17 | 118.1° | 119.8° |
| C20 | C19 | H21 | 121.0° | 120.1° |
| C14 | C15 | C18 | 126.5° | 126.5° |
| C14 | C15 | C16 | 127.4° | 126.5° |
| C15 | C14 | H2 | 108.2° | 109.4° |
| C15 | C14 | H3 | 108.2° | 109.5° |
| C15 | C18 | C17 | 107.0° | 106.0° |
| C18 | C15 | C16 | 106.1° | 107.0° |
| C18 | C17 | C19 | 122.4° | 119.3° |
| C18 | C17 | N2 | 107.5° | 107.2° |
| C15 | C16 | N2 | 110.5° | 109.9° |
| C15 | C16 | H20 | 124.7° | 125.1° |
| C19 | C17 | N2 | 130.1° | 133.6° |
| C17 | C19 | H21 | 120.9° | 120.1° |
| C17 | N2 | C16 | 108.8° | 109.9° |
| C17 | N2 | H18 | 125.6° | 125.0° |
| C16 | N2 | H18 | 125.6° | 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 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.7° |
| H10 | C9 | H11 | 109.4° | 109.1° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H14 | 109.5° | 109.4° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.4° | 109.5° |
| H24 | C23 | H25 | 109.4° | 109.5° |
| H24 | C23 | H26 | 109.5° | 109.5° |
| H25 | C23 | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O1 | C2 | C3 | 166.5° | 180.0° |
| C10 | O1 | C2 | C1 | 12.6° | 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 | 0.5° | 0.2° |
| O1 | C2 | C3 | C1 | 179.1° | 179.5° |
| O1 | C2 | C3 | C4 | 179.8° | 179.8° |
| O1 | C2 | C1 | C6 | 179.5° | 179.6° |
| C2 | O1 | C10 | H12 | 180.0° | 180.0° |
| C2 | O1 | C10 | H13 | 60.0° | 60.0° |
| C2 | O1 | C10 | H14 | 60.0° | 60.1° |
| O1 | C2 | C1 | H19 | 0.5° | 0.1° |
| C11 | O2 | C3 | C2 | 176.9° | 180.0° |
| C11 | O2 | C3 | C4 | 3.9° | 0.0° |
| O2 | C11 | H4 | H5 | 120.0° | 120.0° |
| O2 | C11 | H4 | H6 | 120.0° | 120.0° |
| O2 | C11 | H5 | H6 | 120.0° | 119.9° |
| O2 | C3 | C2 | C4 | 179.3° | 180.0° |
| O2 | C3 | C2 | C1 | 179.7° | 179.7° |
| O2 | C3 | C4 | C5 | 179.3° | 179.8° |
| O2 | C3 | C4 | H1 | 0.7° | 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 | 1.4° | 0.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | H1 | 179.9° | 179.9° |
| C3 | C2 | C1 | H19 | 178.6° | 179.7° |
| C1 | C2 | C3 | C4 | 1.1° | 0.3° |
| C2 | C1 | C6 | H19 | 180.0° | 179.4° |
| C2 | C1 | C6 | C5 | 0.8° | 1.0° |
| C2 | C1 | C6 | C9 | 179.3° | 178.7° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.1° |
| C3 | C4 | C5 | C7 | 178.7° | 179.8° |
| C1 | C6 | C5 | C4 | 0.2° | 0.5° |
| C1 | C6 | C5 | C9 | 180.0° | 179.7° |
| C1 | C6 | C5 | C7 | 178.3° | 179.1° |
| C1 | C6 | C9 | C8 | 164.3° | 160.3° |
| C1 | C6 | C9 | H10 | 75.3° | 79.3° |
| C1 | C6 | C9 | H11 | 43.9° | 39.9° |
| C4 | C5 | C6 | C7 | 178.1° | 179.6° |
| C4 | C5 | C6 | C9 | 179.8° | 179.2° |
| C4 | C5 | C7 | N1 | 165.9° | 169.1° |
| C4 | C5 | C7 | C13 | 67.6° | 70.9° |
| C4 | C5 | C7 | H7 | 49.0° | 48.9° |
| C5 | C6 | C9 | C8 | 15.7° | 20.0° |
| C6 | C5 | C7 | N1 | 12.2° | 11.3° |
| C6 | C5 | C7 | C13 | 114.3° | 108.7° |
| C6 | C5 | C4 | H1 | 179.5° | 179.9° |
| C6 | C5 | C7 | H7 | 129.1° | 131.4° |
| C5 | C6 | C9 | H10 | 104.7° | 100.4° |
| C5 | C6 | C9 | H11 | 136.1° | 140.4° |
| C5 | C6 | C1 | H19 | 179.2° | 179.6° |
| C9 | C6 | C5 | C7 | 1.7° | 1.2° |
| C6 | C9 | C8 | H10 | 120.4° | 120.4° |
| C6 | C9 | C8 | H11 | 120.4° | 120.4° |
| C6 | C9 | C8 | N1 | 46.5° | 47.5° |
| C6 | C9 | C8 | H8 | 166.5° | 167.1° |
| C6 | C9 | C8 | H9 | 73.6° | 72.1° |
| C6 | C9 | H10 | H11 | 118.8° | 119.3° |
| C9 | C6 | C1 | H19 | 0.7° | 0.7° |
| C5 | C7 | N1 | C13 | 126.7° | 120.0° |
| C5 | C7 | N1 | H7 | 116.7° | 120.1° |
| C5 | C7 | C13 | H7 | 116.8° | 119.9° |
| C5 | C7 | N1 | C8 | 45.6° | 44.3° |
| C5 | C7 | N1 | C12 | 133.8° | 135.6° |
| C5 | C7 | C13 | C14 | 134.6° | 175.0° |
| C7 | C5 | C4 | H1 | 1.3° | 0.5° |
| C5 | C7 | C13 | H16 | 105.4° | 55.0° |
| C5 | C7 | C13 | H17 | 14.7° | 65.0° |
| C9 | C8 | N1 | C7 | 64.5° | 64.2° |
| C9 | C8 | N1 | H8 | 120.0° | 119.6° |
| C9 | C8 | N1 | H9 | 120.0° | 119.7° |
| C9 | C8 | N1 | C12 | 114.9° | 115.7° |
| C9 | C8 | H8 | H9 | 119.8° | 120.8° |
| C8 | C9 | H10 | H11 | 118.9° | 119.3° |
| N1 | C7 | C13 | H7 | 117.2° | 119.9° |
| C7 | N1 | C8 | C12 | 179.3° | 179.9° |
| N1 | C7 | C13 | C14 | 99.4° | 64.8° |
| C7 | N1 | C12 | O3 | 173.1° | 180.0° |
| C7 | N1 | C8 | H8 | 175.5° | 176.1° |
| C7 | N1 | C8 | H9 | 55.6° | 55.4° |
| C7 | N1 | C12 | H15 | 6.9° | 0.1° |
| N1 | C7 | C13 | H16 | 20.6° | 175.2° |
| N1 | C7 | C13 | H17 | 140.7° | 55.2° |
| C13 | C7 | N1 | C8 | 81.1° | 75.7° |
| C13 | C7 | N1 | C12 | 99.6° | 104.4° |
| C7 | C13 | C14 | H16 | 119.9° | 120.0° |
| C7 | C13 | C14 | H17 | 119.9° | 120.0° |
| C7 | C13 | C14 | C15 | 174.5° | 180.0° |
| C7 | C13 | C14 | H2 | 53.8° | 60.0° |
| C7 | C13 | C14 | H3 | 64.7° | 60.0° |
| C7 | C13 | H16 | H17 | 120.3° | 120.0° |
| C8 | N1 | C12 | O3 | 6.2° | 0.1° |
| C8 | N1 | C7 | H7 | 162.3° | 164.5° |
| N1 | C8 | H8 | H9 | 119.9° | 120.7° |
| N1 | C8 | C9 | H10 | 73.9° | 72.9° |
| N1 | C8 | C9 | H11 | 166.9° | 167.8° |
| C8 | N1 | C12 | H15 | 173.8° | 180.0° |
| C22 | C21 | C20 | H22 | 180.0° | 179.8° |
| C21 | C22 | C18 | H23 | 180.0° | 179.8° |
| C22 | C21 | C20 | C23 | 179.8° | 179.9° |
| C22 | C21 | C20 | C19 | 0.3° | 0.2° |
| C21 | C22 | C18 | C15 | 180.0° | 179.7° |
| C21 | C22 | C18 | C17 | 0.1° | 0.2° |
| C20 | C21 | C22 | C18 | 0.1° | 0.3° |
| C21 | C20 | C23 | C19 | 179.5° | 179.9° |
| C21 | C20 | C19 | C17 | 0.3° | 0.1° |
| C21 | C20 | C19 | H21 | 179.7° | 180.0° |
| C20 | C21 | C22 | H23 | 179.9° | 180.0° |
| C21 | C20 | C23 | H24 | 90.3° | 90.1° |
| C21 | C20 | C23 | H25 | 149.7° | 29.9° |
| C21 | C20 | C23 | H26 | 29.8° | 150.0° |
| N1 | C12 | O3 | H15 | 180.0° | 180.0° |
| C12 | N1 | C7 | H7 | 17.1° | 15.5° |
| C12 | N1 | C8 | H8 | 5.2° | 3.9° |
| C12 | N1 | C8 | H9 | 125.1° | 124.6° |
| C22 | C18 | C15 | C14 | 0.3° | 0.1° |
| C22 | C18 | C15 | C17 | 179.9° | 180.0° |
| C22 | C18 | C15 | C16 | 179.9° | 180.0° |
| C22 | C18 | C17 | C19 | 0.2° | 0.1° |
| C22 | C18 | C17 | N2 | 179.9° | 179.9° |
| C18 | C22 | C21 | H22 | 179.9° | 180.0° |
| C13 | C14 | C15 | H2 | 120.7° | 120.0° |
| C13 | C14 | C15 | H3 | 120.7° | 120.0° |
| C13 | C14 | C15 | C18 | 77.2° | 85.2° |
| C13 | C14 | C15 | C16 | 102.9° | 95.0° |
| C13 | C14 | H2 | H3 | 117.7° | 120.0° |
| C14 | C13 | C7 | H7 | 17.8° | 55.1° |
| C14 | C13 | H16 | H17 | 120.2° | 120.0° |
| C23 | C20 | C19 | C17 | 179.8° | 180.0° |
| C23 | C20 | C19 | H21 | 0.2° | 0.1° |
| C23 | C20 | C21 | H22 | 0.2° | 0.1° |
| C20 | C23 | H24 | H25 | 120.0° | 120.0° |
| C20 | C23 | H24 | H26 | 120.0° | 120.0° |
| C20 | C23 | H25 | H26 | 120.0° | 120.0° |
| C20 | C19 | C17 | C18 | 0.0° | 0.0° |
| C20 | C19 | C17 | H21 | 180.0° | 180.0° |
| C20 | C19 | C17 | N2 | 179.8° | 180.0° |
| C19 | C20 | C21 | H22 | 179.7° | 180.0° |
| C19 | C20 | C23 | H24 | 90.2° | 90.0° |
| C19 | C20 | C23 | H25 | 29.8° | 150.0° |
| C19 | C20 | C23 | H26 | 149.7° | 29.9° |
| C14 | C15 | C18 | C16 | 179.9° | 179.8° |
| C14 | C15 | C18 | C17 | 179.8° | 179.9° |
| C14 | C15 | C16 | N2 | 179.8° | 180.0° |
| C15 | C14 | H2 | H3 | 117.7° | 120.0° |
| C15 | C14 | C13 | H16 | 65.6° | 60.0° |
| C15 | C14 | C13 | H17 | 54.6° | 60.0° |
| C14 | C15 | C16 | H20 | 0.2° | 0.1° |
| C15 | C18 | C17 | C19 | 179.9° | 179.8° |
| C15 | C18 | C17 | N2 | 0.0° | 0.1° |
| C18 | C15 | C16 | N2 | 0.1° | 0.2° |
| C18 | C15 | C14 | H2 | 43.5° | 34.8° |
| C18 | C15 | C14 | H3 | 162.0° | 154.8° |
| C18 | C15 | C16 | H20 | 180.0° | 179.9° |
| C15 | C18 | C22 | H23 | 0.0° | 0.0° |
| C17 | C18 | C15 | C16 | 0.0° | 0.0° |
| C18 | C17 | C19 | N2 | 179.9° | 180.0° |
| C18 | C17 | N2 | C16 | 0.0° | 0.2° |
| C18 | C17 | N2 | H18 | 180.0° | 180.0° |
| C18 | C17 | C19 | H21 | 180.0° | 180.0° |
| C17 | C18 | C22 | H23 | 179.9° | 180.0° |
| C15 | C16 | N2 | C17 | 0.1° | 0.2° |
| C15 | C16 | N2 | H20 | 180.0° | 179.9° |
| C16 | C15 | C14 | H2 | 136.3° | 145.0° |
| C16 | C15 | C14 | H3 | 17.8° | 25.0° |
| C15 | C16 | N2 | H18 | 179.9° | 180.0° |
| C19 | C17 | N2 | C16 | 179.9° | 179.7° |
| C19 | C17 | N2 | H18 | 0.1° | 0.0° |
| C17 | N2 | C16 | H18 | 180.0° | 179.8° |
| C17 | N2 | C16 | H20 | 180.0° | 179.8° |
| N2 | C17 | C19 | H21 | 0.2° | 0.0° |
| H2 | C14 | C13 | H16 | 173.7° | 60.0° |
| H2 | C14 | C13 | H17 | 66.2° | 180.0° |
| H3 | C14 | C13 | H16 | 55.2° | 180.0° |
| H3 | C14 | C13 | H17 | 175.3° | 60.0° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H7 | C7 | C13 | H16 | 137.7° | 64.9° |
| H7 | C7 | C13 | H17 | 102.1° | 175.1° |
| H8 | C8 | C9 | H10 | 46.2° | 46.7° |
| H8 | C8 | C9 | H11 | 73.1° | 72.6° |
| H9 | C8 | C9 | H10 | 166.0° | 167.4° |
| H9 | C8 | C9 | H11 | 46.8° | 48.2° |
| H12 | C10 | H13 | H14 | 120.0° | 120.0° |
| H18 | N2 | C16 | H20 | 0.0° | 0.1° |
| H22 | C21 | C22 | H23 | 0.1° | 0.2° |
| H24 | C23 | H25 | H26 | 120.0° | 120.0° |
