A1CK9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | O2 | sing | 1.45Å | 1.45Å | |
| O2 | C1 | sing | 1.35Å | 1.35Å | |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C3 | sing | 1.48Å | 1.48Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| N1 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| N1 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N2 | doub | 1.30Å | 1.30Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| C16 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | O3 | sing | 1.36Å | 1.36Å | |
| C13 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| O3 | C14 | sing | 1.43Å | 1.44Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | O4 | sing | 1.36Å | 1.36Å | |
| C15 | O4 | sing | 1.43Å | 1.43Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O2 | C1 | 120.0° | 117.0° |
| O2 | C2 | H7 | 109.5° | 109.5° |
| O2 | C2 | H8 | 109.5° | 109.5° |
| O2 | C2 | H9 | 109.5° | 109.4° |
| O2 | C1 | O1 | 120.3° | 120.0° |
| O2 | C1 | C3 | 120.8° | 120.0° |
| O1 | C1 | C3 | 118.9° | 120.0° |
| C1 | C3 | C4 | 120.8° | 120.2° |
| C1 | C3 | C19 | 119.8° | 120.2° |
| C4 | C3 | C19 | 119.4° | 119.7° |
| C3 | C4 | C5 | 119.9° | 119.9° |
| C3 | C4 | H1 | 120.1° | 120.0° |
| C3 | C19 | C18 | 120.1° | 119.9° |
| C3 | C19 | H18 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.4° | 120.1° |
| C5 | C4 | H1 | 120.0° | 120.1° |
| C4 | C5 | H2 | 119.8° | 119.9° |
| C19 | C18 | C6 | 120.1° | 120.1° |
| C19 | C18 | H17 | 119.9° | 119.9° |
| C18 | C19 | H18 | 120.0° | 120.1° |
| C5 | C6 | C18 | 120.1° | 120.3° |
| C5 | C6 | C7 | 118.0° | 119.9° |
| C6 | C5 | H2 | 119.8° | 120.0° |
| C18 | C6 | C7 | 122.0° | 119.8° |
| C6 | C18 | H17 | 120.0° | 119.9° |
| C6 | C7 | N1 | 113.7° | 109.4° |
| C6 | C7 | H3 | 108.4° | 109.5° |
| C6 | C7 | H4 | 108.4° | 109.5° |
| C7 | N1 | C8 | 127.2° | 126.3° |
| C7 | N1 | C17 | 125.6° | 126.4° |
| N1 | C7 | H3 | 108.4° | 109.5° |
| N1 | C7 | H4 | 108.4° | 109.5° |
| C9 | C8 | N1 | 125.3° | 125.0° |
| C9 | C8 | N2 | 124.5° | 125.0° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | C9 | H11 | 109.4° | 109.4° |
| C8 | C9 | H12 | 109.5° | 109.5° |
| C8 | N1 | C17 | 107.3° | 107.3° |
| N1 | C8 | N2 | 110.2° | 110.1° |
| N1 | C17 | C16 | 133.8° | 134.0° |
| N1 | C17 | C10 | 106.0° | 106.0° |
| C8 | N2 | C10 | 109.5° | 109.7° |
| C16 | C17 | C10 | 120.2° | 120.0° |
| C17 | C16 | C13 | 119.8° | 120.0° |
| C17 | C16 | H16 | 120.1° | 120.1° |
| C17 | C10 | N2 | 107.1° | 106.9° |
| C17 | C10 | C11 | 119.4° | 119.5° |
| N2 | C10 | C11 | 133.6° | 133.5° |
| C16 | C13 | O3 | 119.4° | 119.1° |
| C16 | C13 | C12 | 120.2° | 120.2° |
| C13 | C16 | H16 | 120.1° | 119.9° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C10 | C11 | H13 | 120.0° | 120.0° |
| O3 | C13 | C12 | 120.4° | 120.7° |
| C13 | O3 | C14 | 118.7° | 116.7° |
| C13 | C12 | C11 | 120.4° | 120.2° |
| C13 | C12 | O4 | 120.0° | 120.7° |
| O3 | C14 | C15 | 108.9° | 108.2° |
| O3 | C14 | H14 | 109.6° | 109.7° |
| O3 | C14 | H15 | 109.6° | 109.7° |
| C11 | C12 | O4 | 119.6° | 119.1° |
| C12 | C11 | H13 | 120.0° | 120.0° |
| C12 | O4 | C15 | 117.3° | 116.7° |
| O4 | C15 | C14 | 108.5° | 108.2° |
| O4 | C15 | H5 | 109.7° | 109.7° |
| O4 | C15 | H6 | 109.7° | 109.7° |
| C14 | C15 | H5 | 109.7° | 109.8° |
| C14 | C15 | H6 | 109.7° | 109.7° |
| C15 | C14 | H14 | 109.6° | 109.8° |
| C15 | C14 | H15 | 109.6° | 109.7° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.7° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H7 | C2 | H9 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H10 | C9 | H12 | 109.4° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | O2 | C1 | O1 | 61.8° | 0.0° |
| C2 | O2 | C1 | C3 | 119.3° | 180.0° |
| O2 | C2 | H7 | H8 | 120.0° | 120.0° |
| O2 | C2 | H7 | H9 | 120.0° | 119.9° |
| O2 | C2 | H8 | H9 | 120.0° | 119.9° |
| O2 | C1 | O1 | C3 | 178.9° | 180.0° |
| O2 | C1 | C3 | C4 | 4.2° | 180.0° |
| O2 | C1 | C3 | C19 | 176.1° | 0.0° |
| C1 | O2 | C2 | H7 | 180.0° | 180.0° |
| C1 | O2 | C2 | H8 | 60.0° | 60.0° |
| C1 | O2 | C2 | H9 | 60.0° | 60.0° |
| O1 | C1 | C3 | C4 | 174.7° | 0.0° |
| O1 | C1 | C3 | C19 | 5.0° | 180.0° |
| C1 | C3 | C4 | C19 | 179.7° | 180.0° |
| C1 | C3 | C4 | C5 | 179.8° | 180.0° |
| C1 | C3 | C19 | C18 | 179.8° | 179.4° |
| C1 | C3 | C4 | H1 | 0.2° | 0.3° |
| C1 | C3 | C19 | H18 | 0.2° | 0.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C4 | C3 | C19 | C18 | 0.1° | 0.6° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | H2 | 179.8° | 179.7° |
| C4 | C3 | C19 | H18 | 179.9° | 180.0° |
| C19 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C19 | C18 | H18 | 180.0° | 179.4° |
| C3 | C19 | C18 | C6 | 0.2° | 0.9° |
| C19 | C3 | C4 | H1 | 179.9° | 179.7° |
| C3 | C19 | C18 | H17 | 179.8° | 179.7° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C18 | 0.3° | 0.0° |
| C4 | C5 | C6 | C7 | 179.5° | 180.0° |
| C19 | C18 | C6 | C5 | 0.3° | 0.6° |
| C19 | C18 | C6 | H17 | 180.0° | 179.4° |
| C19 | C18 | C6 | C7 | 179.5° | 179.4° |
| C5 | C6 | C18 | C7 | 179.2° | 180.0° |
| C5 | C6 | C7 | N1 | 165.0° | 90.0° |
| C6 | C5 | C4 | H1 | 179.8° | 180.0° |
| C5 | C6 | C7 | H3 | 44.4° | 30.0° |
| C5 | C6 | C7 | H4 | 74.4° | 150.0° |
| C5 | C6 | C18 | H17 | 179.7° | 180.0° |
| C18 | C6 | C7 | N1 | 15.8° | 90.0° |
| C18 | C6 | C5 | H2 | 179.7° | 180.0° |
| C18 | C6 | C7 | H3 | 136.4° | 150.0° |
| C18 | C6 | C7 | H4 | 104.9° | 30.0° |
| C6 | C18 | C19 | H18 | 179.8° | 179.7° |
| C6 | C7 | N1 | H3 | 120.6° | 120.0° |
| C6 | C7 | N1 | H4 | 120.6° | 120.0° |
| C6 | C7 | N1 | C8 | 86.4° | 90.0° |
| C6 | C7 | N1 | C17 | 94.3° | 90.3° |
| C7 | C6 | C5 | H2 | 0.4° | 0.0° |
| C6 | C7 | H3 | H4 | 118.1° | 120.0° |
| C7 | C6 | C18 | H17 | 0.5° | 0.1° |
| C7 | N1 | C8 | C9 | 0.7° | 0.2° |
| C7 | N1 | C8 | C17 | 179.4° | 179.7° |
| C7 | N1 | C8 | N2 | 179.3° | 179.7° |
| C7 | N1 | C17 | C16 | 0.7° | 0.3° |
| C7 | N1 | C17 | C10 | 179.3° | 179.7° |
| N1 | C7 | H3 | H4 | 118.1° | 120.0° |
| C9 | C8 | N1 | N2 | 179.9° | 180.0° |
| C9 | C8 | N1 | C17 | 179.8° | 179.9° |
| C9 | C8 | N2 | C10 | 179.9° | 179.9° |
| C8 | C9 | H10 | H11 | 120.0° | 119.9° |
| C8 | C9 | H10 | H12 | 120.0° | 120.1° |
| C8 | C9 | H11 | H12 | 120.0° | 120.0° |
| C8 | N1 | C17 | C16 | 179.9° | 180.0° |
| C8 | N1 | C17 | C10 | 0.1° | 0.0° |
| N1 | C8 | N2 | C10 | 0.1° | 0.0° |
| C8 | N1 | C7 | H3 | 34.2° | 150.0° |
| C8 | N1 | C7 | H4 | 153.0° | 30.0° |
| N1 | C8 | C9 | H10 | 179.9° | 90.0° |
| N1 | C8 | C9 | H11 | 59.9° | 150.1° |
| N1 | C8 | C9 | H12 | 60.1° | 30.1° |
| C17 | N1 | C8 | N2 | 0.1° | 0.0° |
| N1 | C17 | C16 | C10 | 180.0° | 180.0° |
| N1 | C17 | C10 | N2 | 0.1° | 0.0° |
| N1 | C17 | C16 | C13 | 180.0° | 180.0° |
| N1 | C17 | C10 | C11 | 179.9° | 179.9° |
| C17 | N1 | C7 | H3 | 145.1° | 29.7° |
| C17 | N1 | C7 | H4 | 26.3° | 149.7° |
| N1 | C17 | C16 | H16 | 0.0° | 0.0° |
| C8 | N2 | C10 | C17 | 0.0° | 0.0° |
| C8 | N2 | C10 | C11 | 179.8° | 179.9° |
| N2 | C8 | C9 | H10 | 0.0° | 90.0° |
| N2 | C8 | C9 | H11 | 120.0° | 30.0° |
| N2 | C8 | C9 | H12 | 120.0° | 150.0° |
| C16 | C17 | C10 | N2 | 179.9° | 180.0° |
| C17 | C16 | C13 | H16 | 180.0° | 180.0° |
| C16 | C17 | C10 | C11 | 0.1° | 0.1° |
| C17 | C16 | C13 | O3 | 179.5° | 179.9° |
| C17 | C16 | C13 | C12 | 0.1° | 0.1° |
| C17 | C10 | N2 | C11 | 179.8° | 179.9° |
| C10 | C17 | C16 | C13 | 0.0° | 0.0° |
| C17 | C10 | C11 | C12 | 0.1° | 0.0° |
| C17 | C10 | C11 | H13 | 179.9° | 180.0° |
| C10 | C17 | C16 | H16 | 180.0° | 180.0° |
| N2 | C10 | C11 | C12 | 179.9° | 179.9° |
| N2 | C10 | C11 | H13 | 0.1° | 0.1° |
| C16 | C13 | O3 | C12 | 179.4° | 179.9° |
| C16 | C13 | O3 | C14 | 167.8° | 162.6° |
| C16 | C13 | C12 | C11 | 0.2° | 0.2° |
| C16 | C13 | C12 | O4 | 180.0° | 179.6° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C10 | C11 | C12 | O4 | 179.9° | 179.7° |
| O3 | C13 | C12 | C11 | 179.5° | 179.8° |
| O3 | C13 | C12 | O4 | 0.6° | 0.3° |
| C13 | O3 | C14 | C15 | 40.6° | 46.4° |
| C13 | O3 | C14 | H14 | 79.3° | 73.4° |
| C13 | O3 | C14 | H15 | 160.5° | 166.0° |
| O3 | C13 | C16 | H16 | 0.5° | 0.1° |
| C12 | C13 | O3 | C14 | 12.8° | 17.3° |
| C13 | C12 | C11 | O4 | 179.8° | 179.8° |
| C13 | C12 | O4 | C15 | 20.8° | 17.2° |
| C13 | C12 | C11 | H13 | 180.0° | 179.8° |
| C12 | C13 | C16 | H16 | 179.9° | 179.9° |
| O3 | C14 | C15 | O4 | 56.7° | 60.0° |
| O3 | C14 | C15 | H14 | 119.9° | 119.8° |
| O3 | C14 | C15 | H15 | 119.9° | 119.7° |
| O3 | C14 | C15 | H5 | 63.1° | 59.7° |
| O3 | C14 | C15 | H6 | 176.6° | 179.6° |
| O3 | C14 | H14 | H15 | 120.2° | 120.6° |
| C11 | C12 | O4 | C15 | 159.3° | 162.9° |
| C12 | O4 | C15 | C14 | 48.4° | 46.3° |
| C12 | O4 | C15 | H5 | 71.4° | 73.4° |
| C12 | O4 | C15 | H6 | 168.3° | 166.0° |
| O4 | C12 | C11 | H13 | 0.1° | 0.3° |
| O4 | C15 | C14 | H5 | 119.9° | 119.7° |
| O4 | C15 | C14 | H6 | 119.8° | 119.7° |
| O4 | C15 | H5 | H6 | 120.5° | 120.6° |
| O4 | C15 | C14 | H14 | 63.2° | 59.8° |
| O4 | C15 | C14 | H15 | 176.6° | 179.6° |
| C14 | C15 | H5 | H6 | 120.4° | 120.6° |
| C15 | C14 | H14 | H15 | 120.3° | 120.6° |
| H1 | C4 | C5 | H2 | 0.2° | 0.0° |
| H5 | C15 | C14 | H14 | 177.0° | 179.5° |
| H5 | C15 | C14 | H15 | 56.8° | 59.9° |
| H6 | C15 | C14 | H14 | 56.7° | 59.9° |
| H6 | C15 | C14 | H15 | 63.5° | 60.7° |
| H7 | C2 | H8 | H9 | 120.0° | 120.1° |
| H10 | C9 | H11 | H12 | 120.0° | 120.0° |
| H17 | C18 | C19 | H18 | 0.2° | 0.3° |
