A1C8K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | sing | 1.36Å | 1.43Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C03 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| O02 | C03 | sing | 1.36Å | 1.43Å | |
| O02 | C01 | sing | 1.43Å | 1.41Å | |
| C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | I20 | sing | 2.10Å | 2.10Å | |
| C19 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.53Å | |
| C06 | N07 | sing | 1.46Å | 1.52Å | |
| O09 | C08 | doub | 1.21Å | 1.17Å | |
| N07 | C08 | sing | 1.35Å | 1.49Å | |
| C08 | C10 | sing | 1.51Å | 1.59Å | |
| C10 | C11 | sing | 1.53Å | 1.59Å | |
| C11 | C12 | sing | 1.53Å | 1.60Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | C14 | sing | 1.53Å | 1.58Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C18 | sing | 1.53Å | 1.58Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.08Å | 1.08Å | |
| N07 | H27 | sing | 0.97Å | 1.00Å | |
| O23 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C22 | C21 | 119.5° | 120.1° |
| O23 | C22 | C03 | 120.2° | 120.1° |
| C22 | O23 | H28 | 109.5° | 113.9° |
| C21 | C22 | C03 | 120.3° | 119.9° |
| C22 | C21 | C19 | 119.7° | 120.0° |
| C22 | C21 | H26 | 120.1° | 120.0° |
| C22 | C03 | O02 | 119.5° | 120.1° |
| C22 | C03 | C04 | 120.1° | 119.9° |
| C21 | C19 | I20 | 119.9° | 119.9° |
| C21 | C19 | C05 | 120.3° | 120.1° |
| C19 | C21 | H26 | 120.1° | 120.0° |
| C03 | O02 | C01 | 114.7° | 117.0° |
| O02 | C03 | C04 | 120.4° | 120.1° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| C03 | C04 | C05 | 119.9° | 120.0° |
| C03 | C04 | H4 | 120.0° | 120.0° |
| I20 | C19 | C05 | 119.8° | 119.9° |
| C19 | C05 | C04 | 119.8° | 120.1° |
| C19 | C05 | C06 | 119.3° | 120.0° |
| C04 | C05 | C06 | 120.9° | 119.9° |
| C05 | C04 | H4 | 120.1° | 120.0° |
| C05 | C06 | N07 | 112.4° | 109.4° |
| C05 | C06 | H5 | 108.8° | 109.5° |
| C05 | C06 | H6 | 108.8° | 109.5° |
| C06 | N07 | C08 | 120.4° | 120.0° |
| N07 | C06 | H5 | 108.7° | 109.5° |
| N07 | C06 | H6 | 108.7° | 109.5° |
| C06 | N07 | H27 | 119.8° | 120.1° |
| O09 | C08 | N07 | 119.9° | 120.0° |
| O09 | C08 | C10 | 119.7° | 120.0° |
| N07 | C08 | C10 | 120.4° | 120.0° |
| C08 | N07 | H27 | 119.8° | 120.0° |
| C08 | C10 | C11 | 109.7° | 109.5° |
| C08 | C10 | H7 | 109.4° | 109.5° |
| C08 | C10 | H8 | 109.4° | 109.4° |
| C10 | C11 | C12 | 114.7° | 109.5° |
| C11 | C10 | H7 | 109.4° | 109.5° |
| C11 | C10 | H8 | 109.4° | 109.4° |
| C10 | C11 | H9 | 108.2° | 109.5° |
| C10 | C11 | H10 | 108.1° | 109.5° |
| C11 | C12 | C13 | 110.3° | 109.5° |
| C12 | C11 | H9 | 108.1° | 109.5° |
| C12 | C11 | H10 | 108.2° | 109.5° |
| C11 | C12 | H11 | 109.3° | 109.5° |
| C11 | C12 | H12 | 109.3° | 109.5° |
| C12 | C13 | C14 | 113.5° | 109.5° |
| C13 | C12 | H11 | 109.3° | 109.5° |
| C13 | C12 | H12 | 109.3° | 109.5° |
| C12 | C13 | H13 | 108.5° | 109.5° |
| C12 | C13 | H14 | 108.5° | 109.4° |
| C13 | C14 | C15 | 112.6° | 109.5° |
| C14 | C13 | H13 | 108.5° | 109.5° |
| C14 | C13 | H14 | 108.5° | 109.5° |
| C13 | C14 | H15 | 108.7° | 109.5° |
| C13 | C14 | H16 | 108.7° | 109.5° |
| C14 | C15 | C16 | 111.7° | 109.5° |
| C15 | C14 | H15 | 108.7° | 109.5° |
| C15 | C14 | H16 | 108.7° | 109.5° |
| C14 | C15 | H17 | 108.9° | 109.5° |
| C14 | C15 | H18 | 108.9° | 109.5° |
| C15 | C16 | C18 | 111.2° | 109.5° |
| C15 | C16 | C17 | 110.3° | 109.5° |
| C16 | C15 | H17 | 108.9° | 109.5° |
| C16 | C15 | H18 | 108.9° | 109.5° |
| C15 | C16 | H19 | 108.2° | 109.4° |
| C18 | C16 | C17 | 110.8° | 109.5° |
| C18 | C16 | H19 | 107.7° | 109.4° |
| C16 | C18 | H23 | 109.5° | 109.5° |
| C16 | C18 | H24 | 109.5° | 109.5° |
| C16 | C18 | H25 | 109.5° | 109.4° |
| C17 | C16 | H19 | 108.5° | 109.5° |
| C16 | C17 | H20 | 109.5° | 109.5° |
| C16 | C17 | H21 | 109.4° | 109.5° |
| C16 | C17 | H22 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H5 | C06 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.4° | 109.5° |
| H13 | C13 | H14 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.4° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H20 | C17 | H21 | 109.4° | 109.5° |
| H20 | C17 | H22 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.5° |
| H23 | C18 | H25 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | C21 | C03 | 179.9° | 179.9° |
| O23 | C22 | C21 | C19 | 179.9° | 180.0° |
| O23 | C22 | C03 | O02 | 0.1° | 0.3° |
| O23 | C22 | C03 | C04 | 179.9° | 179.9° |
| O23 | C22 | C21 | H26 | 0.2° | 0.1° |
| C22 | C21 | C19 | H26 | 180.0° | 180.0° |
| C21 | C22 | C03 | O02 | 180.0° | 179.8° |
| C21 | C22 | C03 | C04 | 0.2° | 0.0° |
| C22 | C21 | C19 | I20 | 180.0° | 180.0° |
| C22 | C21 | C19 | C05 | 0.1° | 0.1° |
| C21 | C22 | O23 | H28 | 180.0° | 90.1° |
| C03 | C22 | C21 | C19 | 0.2° | 0.1° |
| C22 | C03 | O02 | C04 | 179.8° | 179.8° |
| C22 | C03 | O02 | C01 | 172.2° | 179.8° |
| C22 | C03 | C04 | C05 | 0.0° | 0.1° |
| C22 | C03 | C04 | H4 | 180.0° | 180.0° |
| C03 | C22 | C21 | H26 | 179.8° | 180.0° |
| C03 | C22 | O23 | H28 | 0.1° | 90.0° |
| C21 | C19 | I20 | C05 | 180.0° | 180.0° |
| C21 | C19 | C05 | C04 | 0.1° | 0.0° |
| C21 | C19 | C05 | C06 | 179.8° | 180.0° |
| O02 | C03 | C04 | C05 | 179.8° | 179.7° |
| C03 | O02 | C01 | H1 | 180.0° | 180.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| O02 | C03 | C04 | H4 | 0.2° | 0.2° |
| C01 | O02 | C03 | C04 | 8.0° | 0.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C03 | C04 | C05 | C19 | 0.1° | 0.1° |
| C03 | C04 | C05 | H4 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.8° | 179.9° |
| I20 | C19 | C05 | C04 | 179.9° | 179.9° |
| I20 | C19 | C05 | C06 | 0.2° | 0.0° |
| I20 | C19 | C21 | H26 | 0.1° | 0.0° |
| C19 | C05 | C04 | C06 | 179.7° | 180.0° |
| C19 | C05 | C06 | N07 | 128.1° | 75.0° |
| C19 | C05 | C04 | H4 | 179.9° | 180.0° |
| C19 | C05 | C06 | H5 | 7.7° | 45.0° |
| C19 | C05 | C06 | H6 | 111.4° | 165.0° |
| C05 | C19 | C21 | H26 | 179.9° | 180.0° |
| C04 | C05 | C06 | N07 | 52.1° | 105.1° |
| C04 | C05 | C06 | H5 | 172.6° | 135.0° |
| C04 | C05 | C06 | H6 | 68.3° | 14.9° |
| C05 | C06 | N07 | H5 | 120.4° | 120.0° |
| C05 | C06 | N07 | H6 | 120.4° | 120.0° |
| C05 | C06 | N07 | C08 | 110.5° | 180.0° |
| C06 | C05 | C04 | H4 | 0.2° | 0.0° |
| C05 | C06 | H5 | H6 | 118.7° | 120.0° |
| C05 | C06 | N07 | H27 | 69.5° | 0.0° |
| C06 | N07 | C08 | O09 | 0.5° | 0.0° |
| C06 | N07 | C08 | H27 | 180.0° | 180.0° |
| C06 | N07 | C08 | C10 | 179.4° | 179.9° |
| N07 | C06 | H5 | H6 | 118.6° | 120.1° |
| O09 | C08 | N07 | C10 | 179.8° | 179.9° |
| O09 | C08 | C10 | C11 | 126.8° | 0.1° |
| O09 | C08 | C10 | H7 | 113.1° | 119.9° |
| O09 | C08 | C10 | H8 | 6.8° | 120.1° |
| O09 | C08 | N07 | H27 | 179.6° | 179.9° |
| N07 | C08 | C10 | C11 | 53.0° | 180.0° |
| C08 | N07 | C06 | H5 | 9.9° | 60.0° |
| C08 | N07 | C06 | H6 | 129.0° | 60.0° |
| N07 | C08 | C10 | H7 | 67.1° | 60.0° |
| N07 | C08 | C10 | H8 | 173.0° | 60.1° |
| C08 | C10 | C11 | H7 | 120.1° | 120.0° |
| C08 | C10 | C11 | H8 | 120.0° | 119.9° |
| C08 | C10 | C11 | C12 | 150.0° | 180.0° |
| C08 | C10 | H7 | H8 | 119.9° | 119.9° |
| C08 | C10 | C11 | H9 | 29.3° | 59.9° |
| C08 | C10 | C11 | H10 | 89.2° | 60.1° |
| C10 | C08 | N07 | H27 | 0.6° | 0.0° |
| C10 | C11 | C12 | H9 | 120.8° | 120.1° |
| C10 | C11 | C12 | H10 | 120.8° | 120.0° |
| C10 | C11 | C12 | C13 | 136.3° | 180.0° |
| C11 | C10 | H7 | H8 | 119.9° | 120.0° |
| C10 | C11 | H9 | H10 | 117.6° | 120.0° |
| C10 | C11 | C12 | H11 | 103.6° | 60.0° |
| C10 | C11 | C12 | H12 | 16.2° | 60.1° |
| C11 | C12 | C13 | H11 | 120.2° | 120.0° |
| C11 | C12 | C13 | H12 | 120.1° | 120.0° |
| C11 | C12 | C13 | C14 | 118.8° | 180.0° |
| C12 | C11 | C10 | H7 | 89.9° | 60.0° |
| C12 | C11 | C10 | H8 | 30.0° | 60.1° |
| C12 | C11 | H9 | H10 | 117.6° | 120.0° |
| C11 | C12 | H11 | H12 | 119.6° | 120.0° |
| C11 | C12 | C13 | H13 | 120.6° | 60.0° |
| C11 | C12 | C13 | H14 | 1.8° | 60.0° |
| C12 | C13 | C14 | H13 | 120.6° | 120.0° |
| C12 | C13 | C14 | H14 | 120.6° | 119.9° |
| C12 | C13 | C14 | C15 | 56.5° | 180.0° |
| C13 | C12 | C11 | H9 | 15.5° | 60.0° |
| C13 | C12 | C11 | H10 | 103.0° | 60.0° |
| C13 | C12 | H11 | H12 | 119.6° | 120.0° |
| C12 | C13 | H13 | H14 | 118.2° | 120.0° |
| C12 | C13 | C14 | H15 | 177.0° | 60.0° |
| C12 | C13 | C14 | H16 | 63.9° | 60.0° |
| C13 | C14 | C15 | H15 | 120.5° | 120.0° |
| C13 | C14 | C15 | H16 | 120.4° | 120.0° |
| C13 | C14 | C15 | C16 | 154.9° | 180.0° |
| C14 | C13 | C12 | H11 | 1.4° | 60.0° |
| C14 | C13 | C12 | H12 | 121.1° | 60.0° |
| C14 | C13 | H13 | H14 | 118.2° | 120.0° |
| C13 | C14 | H15 | H16 | 118.6° | 120.0° |
| C13 | C14 | C15 | H17 | 84.7° | 60.0° |
| C13 | C14 | C15 | H18 | 34.6° | 60.0° |
| C14 | C15 | C16 | H17 | 120.3° | 120.0° |
| C14 | C15 | C16 | H18 | 120.3° | 120.0° |
| C14 | C15 | C16 | C18 | 134.7° | 175.0° |
| C14 | C15 | C16 | C17 | 101.8° | 65.0° |
| C15 | C14 | C13 | H13 | 64.1° | 60.0° |
| C15 | C14 | C13 | H14 | 177.1° | 60.0° |
| C15 | C14 | H15 | H16 | 118.6° | 120.0° |
| C14 | C15 | H17 | H18 | 119.0° | 120.0° |
| C14 | C15 | C16 | H19 | 16.7° | 55.1° |
| C15 | C16 | C18 | C17 | 123.2° | 120.0° |
| C15 | C16 | C18 | H19 | 118.4° | 119.9° |
| C15 | C16 | C17 | H19 | 118.3° | 120.0° |
| C16 | C15 | C14 | H15 | 34.4° | 60.0° |
| C16 | C15 | C14 | H16 | 84.6° | 60.0° |
| C16 | C15 | H17 | H18 | 119.0° | 120.0° |
| C15 | C16 | C17 | H20 | 180.0° | 180.0° |
| C15 | C16 | C17 | H21 | 60.0° | 60.0° |
| C15 | C16 | C17 | H22 | 60.0° | 60.0° |
| C15 | C16 | C18 | H23 | 180.0° | 60.0° |
| C15 | C16 | C18 | H24 | 60.0° | 180.0° |
| C15 | C16 | C18 | H25 | 60.0° | 60.0° |
| C18 | C16 | C17 | H19 | 118.0° | 120.0° |
| C18 | C16 | C15 | H17 | 14.4° | 65.0° |
| C18 | C16 | C15 | H18 | 104.9° | 55.0° |
| C18 | C16 | C17 | H20 | 56.3° | 60.0° |
| C18 | C16 | C17 | H21 | 63.6° | 180.0° |
| C18 | C16 | C17 | H22 | 176.4° | 60.0° |
| C16 | C18 | H23 | H24 | 120.0° | 120.0° |
| C16 | C18 | H23 | H25 | 120.0° | 120.0° |
| C16 | C18 | H24 | H25 | 120.0° | 120.0° |
| C17 | C16 | C15 | H17 | 137.8° | 55.0° |
| C17 | C16 | C15 | H18 | 18.5° | 175.0° |
| C16 | C17 | H20 | H21 | 120.0° | 120.0° |
| C16 | C17 | H20 | H22 | 120.0° | 120.0° |
| C16 | C17 | H21 | H22 | 120.0° | 120.0° |
| C17 | C16 | C18 | H23 | 56.8° | 180.0° |
| C17 | C16 | C18 | H24 | 176.9° | 59.9° |
| C17 | C16 | C18 | H25 | 63.2° | 60.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C06 | N07 | H27 | 170.1° | 120.0° |
| H6 | C06 | N07 | H27 | 50.9° | 119.9° |
| H7 | C10 | C11 | H9 | 149.4° | 180.0° |
| H7 | C10 | C11 | H10 | 30.9° | 60.0° |
| H8 | C10 | C11 | H9 | 90.7° | 60.0° |
| H8 | C10 | C11 | H10 | 150.8° | 180.0° |
| H9 | C11 | C12 | H11 | 135.7° | 180.0° |
| H9 | C11 | C12 | H12 | 104.6° | 60.0° |
| H10 | C11 | C12 | H11 | 17.2° | 60.0° |
| H10 | C11 | C12 | H12 | 136.9° | 180.0° |
| H11 | C12 | C13 | H13 | 119.2° | 180.0° |
| H11 | C12 | C13 | H14 | 122.0° | 59.9° |
| H12 | C12 | C13 | H13 | 0.5° | 60.0° |
| H12 | C12 | C13 | H14 | 118.3° | 180.0° |
| H13 | C13 | C14 | H15 | 56.4° | 180.0° |
| H13 | C13 | C14 | H16 | 175.4° | 60.0° |
| H14 | C13 | C14 | H15 | 62.4° | 59.9° |
| H14 | C13 | C14 | H16 | 56.7° | 179.9° |
| H15 | C14 | C15 | H17 | 154.8° | 180.0° |
| H15 | C14 | C15 | H18 | 85.9° | 60.0° |
| H16 | C14 | C15 | H17 | 35.7° | 60.0° |
| H16 | C14 | C15 | H18 | 155.0° | 180.0° |
| H17 | C15 | C16 | H19 | 103.7° | 175.0° |
| H18 | C15 | C16 | H19 | 137.0° | 65.0° |
| H19 | C16 | C17 | H20 | 61.7° | 60.0° |
| H19 | C16 | C17 | H21 | 178.4° | 60.0° |
| H19 | C16 | C17 | H22 | 58.4° | 180.0° |
| H19 | C16 | C18 | H23 | 61.6° | 60.0° |
| H19 | C16 | C18 | H24 | 58.4° | 60.1° |
| H19 | C16 | C18 | H25 | 178.4° | 180.0° |
| H20 | C17 | H21 | H22 | 120.0° | 120.0° |
| H23 | C18 | H24 | H25 | 120.0° | 120.0° |
