A1CK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.36Å | 1.32Å | |
| C02 | C03 | sing | 1.41Å | 1.52Å | |
| C01 | C06 | sing | 1.51Å | 1.52Å | |
| C07 | C08 | doub | 1.40Å | 1.35Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.37Å | Aromatic |
| C09 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C12 | C07 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C01 | sing | 1.47Å | 1.52Å | |
| C13 | C14 | doub | 1.39Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C08 | sing | 1.48Å | 1.39Å | |
| C14 | N19 | sing | 1.39Å | 1.43Å | |
| N19 | C20 | sing | 1.46Å | 1.42Å | |
| N19 | C21 | sing | 1.47Å | 1.42Å | |
| C10 | H28 | sing | 1.08Å | 1.08Å | |
| C12 | H29 | sing | 1.08Å | 1.08Å | |
| C13 | H30 | sing | 1.08Å | 1.08Å | |
| C15 | H31 | sing | 1.08Å | 1.08Å | |
| C16 | H32 | sing | 1.08Å | 1.08Å | |
| C18 | H33 | sing | 1.08Å | 1.08Å | |
| C02 | H22 | sing | 1.08Å | 1.08Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H23 | sing | 1.09Å | 1.10Å | |
| C06 | H25 | sing | 1.09Å | 1.10Å | |
| C06 | H24 | sing | 1.09Å | 1.10Å | |
| C07 | H26 | sing | 1.08Å | 1.08Å | |
| C09 | H27 | sing | 1.08Å | 1.08Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C03 | O1 | doub | 1.22Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 128.9° | 120.0° |
| C02 | C01 | C06 | 122.4° | 120.0° |
| C02 | C01 | C11 | 121.8° | 120.0° |
| C01 | C02 | H22 | 115.6° | 120.0° |
| C03 | C02 | H22 | 115.6° | 120.0° |
| C02 | C03 | H1 | 120.6° | 120.0° |
| C02 | C03 | O1 | 118.9° | 120.0° |
| C06 | C01 | C11 | 115.8° | 120.0° |
| C01 | C06 | H23 | 109.5° | 109.5° |
| C01 | C06 | H25 | 109.5° | 109.5° |
| C01 | C06 | H24 | 109.5° | 109.5° |
| C07 | C08 | C09 | 117.4° | 120.2° |
| C08 | C07 | C12 | 121.5° | 120.0° |
| C07 | C08 | C17 | 120.1° | 119.9° |
| C08 | C07 | H26 | 119.2° | 120.0° |
| C08 | C09 | C10 | 121.5° | 120.0° |
| C09 | C08 | C17 | 122.5° | 119.9° |
| C08 | C09 | H27 | 119.3° | 120.0° |
| C09 | C10 | C11 | 121.4° | 119.9° |
| C09 | C10 | H28 | 119.3° | 120.1° |
| C10 | C09 | H27 | 119.3° | 120.0° |
| C10 | C11 | C12 | 116.6° | 119.9° |
| C10 | C11 | C01 | 122.7° | 120.0° |
| C11 | C10 | H28 | 119.3° | 120.0° |
| C11 | C12 | C07 | 121.6° | 120.0° |
| C12 | C11 | C01 | 120.6° | 120.1° |
| C11 | C12 | H29 | 119.2° | 120.0° |
| C07 | C12 | H29 | 119.2° | 120.0° |
| C12 | C07 | H26 | 119.2° | 120.0° |
| C13 | C14 | C15 | 119.4° | 120.1° |
| C14 | C13 | C18 | 120.6° | 120.0° |
| C13 | C14 | N19 | 119.4° | 119.9° |
| C14 | C13 | H30 | 119.7° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.1° |
| C15 | C14 | N19 | 121.2° | 120.0° |
| C14 | C15 | H31 | 120.1° | 120.0° |
| C15 | C16 | C17 | 121.5° | 120.0° |
| C16 | C15 | H31 | 120.1° | 120.0° |
| C15 | C16 | H32 | 119.2° | 120.0° |
| C16 | C17 | C18 | 117.6° | 119.9° |
| C16 | C17 | C08 | 121.4° | 120.1° |
| C17 | C16 | H32 | 119.3° | 120.0° |
| C17 | C18 | C13 | 121.1° | 120.0° |
| C18 | C17 | C08 | 121.0° | 120.1° |
| C17 | C18 | H33 | 119.4° | 120.1° |
| C18 | C13 | H30 | 119.7° | 120.0° |
| C13 | C18 | H33 | 119.4° | 120.0° |
| C14 | N19 | C20 | 122.2° | 120.0° |
| C14 | N19 | C21 | 120.7° | 120.0° |
| C20 | N19 | C21 | 117.1° | 120.0° |
| N19 | C20 | H34 | 109.5° | 109.5° |
| N19 | C20 | H36 | 109.5° | 109.5° |
| N19 | C20 | H35 | 109.4° | 109.5° |
| N19 | C21 | H39 | 109.5° | 109.4° |
| N19 | C21 | H37 | 109.5° | 109.5° |
| N19 | C21 | H38 | 109.5° | 109.4° |
| H1 | C03 | O1 | 120.5° | 120.0° |
| H23 | C06 | H25 | 109.5° | 109.5° |
| H23 | C06 | H24 | 109.4° | 109.4° |
| H25 | C06 | H24 | 109.5° | 109.5° |
| H34 | C20 | H36 | 109.5° | 109.5° |
| H34 | C20 | H35 | 109.5° | 109.5° |
| H36 | C20 | H35 | 109.4° | 109.4° |
| H39 | C21 | H37 | 109.5° | 109.5° |
| H39 | C21 | H38 | 109.4° | 109.5° |
| H37 | C21 | H38 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H22 | 180.0° | 179.9° |
| C02 | C01 | C06 | C11 | 178.1° | 179.9° |
| C02 | C01 | C11 | C10 | 7.6° | 65.0° |
| C02 | C01 | C11 | C12 | 174.6° | 114.9° |
| C01 | C02 | C03 | H1 | 28.0° | 0.0° |
| C02 | C01 | C06 | H23 | 180.0° | 90.1° |
| C02 | C01 | C06 | H25 | 60.0° | 29.9° |
| C02 | C01 | C06 | H24 | 60.0° | 150.0° |
| C01 | C02 | C03 | O1 | 152.0° | 179.9° |
| C03 | C02 | C01 | C06 | 2.9° | 0.1° |
| C03 | C02 | C01 | C11 | 175.0° | 180.0° |
| C02 | C03 | H1 | O1 | 180.0° | 180.0° |
| C06 | C01 | C11 | C10 | 170.5° | 115.0° |
| C06 | C01 | C11 | C12 | 7.3° | 65.0° |
| C06 | C01 | C02 | H22 | 177.1° | 179.9° |
| C01 | C06 | H23 | H25 | 120.0° | 120.0° |
| C01 | C06 | H23 | H24 | 120.0° | 120.0° |
| C01 | C06 | H25 | H24 | 120.0° | 120.1° |
| C07 | C08 | C09 | C17 | 178.4° | 179.7° |
| C07 | C08 | C09 | C10 | 0.3° | 0.5° |
| C08 | C07 | C12 | C11 | 1.0° | 0.1° |
| C08 | C07 | C12 | H26 | 180.0° | 179.9° |
| C07 | C08 | C17 | C16 | 33.2° | 180.0° |
| C07 | C08 | C17 | C18 | 148.2° | 0.3° |
| C08 | C07 | C12 | H29 | 179.0° | 179.9° |
| C07 | C08 | C09 | H27 | 179.7° | 179.7° |
| C08 | C09 | C10 | H27 | 180.0° | 179.8° |
| C08 | C09 | C10 | C11 | 0.8° | 0.5° |
| C09 | C08 | C07 | C12 | 0.4° | 0.2° |
| C09 | C08 | C17 | C16 | 145.2° | 0.3° |
| C09 | C08 | C17 | C18 | 33.4° | 179.5° |
| C08 | C09 | C10 | H28 | 179.2° | 179.8° |
| C09 | C08 | C07 | H26 | 179.6° | 179.7° |
| C09 | C10 | C11 | H28 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 1.3° | 0.2° |
| C09 | C10 | C11 | C01 | 179.1° | 179.8° |
| C10 | C09 | C08 | C17 | 178.1° | 179.7° |
| C10 | C11 | C12 | C01 | 177.9° | 180.0° |
| C10 | C11 | C12 | C07 | 1.4° | 0.1° |
| C10 | C11 | C12 | H29 | 178.6° | 180.0° |
| C11 | C10 | C09 | H27 | 179.2° | 179.7° |
| C11 | C12 | C07 | H29 | 180.0° | 179.9° |
| C12 | C11 | C10 | H28 | 178.7° | 179.9° |
| C11 | C12 | C07 | H26 | 179.0° | 180.0° |
| C07 | C12 | C11 | C01 | 179.3° | 179.9° |
| C12 | C07 | C08 | C17 | 178.0° | 180.0° |
| C01 | C11 | C10 | H28 | 0.9° | 0.0° |
| C01 | C11 | C12 | H29 | 0.7° | 0.1° |
| C11 | C01 | C02 | H22 | 5.0° | 0.1° |
| C11 | C01 | C06 | H23 | 1.9° | 90.0° |
| C11 | C01 | C06 | H25 | 121.9° | 150.0° |
| C11 | C01 | C06 | H24 | 118.1° | 29.9° |
| C13 | C14 | C15 | N19 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 1.8° | 0.0° |
| C14 | C13 | C18 | C17 | 1.1° | 0.6° |
| C14 | C13 | C18 | H30 | 180.0° | 179.7° |
| C13 | C14 | N19 | C20 | 179.2° | 5.7° |
| C13 | C14 | N19 | C21 | 1.6° | 174.3° |
| C13 | C14 | C15 | H31 | 178.2° | 180.0° |
| C14 | C13 | C18 | H33 | 178.9° | 180.0° |
| C14 | C15 | C16 | H31 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.8° | 0.0° |
| C15 | C14 | C13 | C18 | 0.4° | 0.3° |
| C15 | C14 | N19 | C20 | 0.6° | 174.2° |
| C15 | C14 | N19 | C21 | 178.2° | 5.7° |
| C15 | C14 | C13 | H30 | 179.6° | 180.0° |
| C14 | C15 | C16 | H32 | 178.2° | 180.0° |
| C15 | C16 | C17 | H32 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.2° |
| C15 | C16 | C17 | C08 | 178.3° | 180.0° |
| C16 | C15 | C14 | N19 | 178.0° | 180.0° |
| C16 | C17 | C18 | C08 | 178.7° | 179.8° |
| C16 | C17 | C18 | C13 | 1.1° | 0.5° |
| C17 | C16 | C15 | H31 | 178.2° | 180.0° |
| C16 | C17 | C18 | H33 | 178.9° | 179.9° |
| C17 | C18 | C13 | H33 | 180.0° | 179.4° |
| C17 | C18 | C13 | H30 | 178.9° | 179.7° |
| C18 | C17 | C16 | H32 | 179.6° | 179.8° |
| C13 | C18 | C17 | C08 | 179.7° | 179.7° |
| C18 | C13 | C14 | N19 | 179.4° | 179.7° |
| C08 | C17 | C16 | H32 | 1.7° | 0.0° |
| C08 | C17 | C18 | H33 | 0.3° | 0.3° |
| C17 | C08 | C07 | H26 | 1.9° | 0.0° |
| C17 | C08 | C09 | H27 | 1.9° | 0.1° |
| C14 | N19 | C20 | C21 | 177.7° | 180.0° |
| N19 | C14 | C13 | H30 | 0.5° | 0.0° |
| N19 | C14 | C15 | H31 | 2.0° | 0.0° |
| C14 | N19 | C20 | H34 | 180.0° | 90.0° |
| C14 | N19 | C20 | H36 | 60.0° | 150.0° |
| C14 | N19 | C20 | H35 | 60.0° | 30.1° |
| C14 | N19 | C21 | H39 | 180.0° | 5.0° |
| C14 | N19 | C21 | H37 | 60.0° | 125.0° |
| C14 | N19 | C21 | H38 | 60.0° | 114.9° |
| N19 | C20 | H34 | H36 | 120.0° | 120.0° |
| N19 | C20 | H34 | H35 | 120.0° | 120.0° |
| N19 | C20 | H36 | H35 | 120.0° | 120.0° |
| C20 | N19 | C21 | H39 | 2.3° | 175.0° |
| C20 | N19 | C21 | H37 | 122.3° | 54.9° |
| C20 | N19 | C21 | H38 | 117.7° | 65.1° |
| C21 | N19 | C20 | H34 | 2.3° | 90.0° |
| C21 | N19 | C20 | H36 | 117.7° | 30.0° |
| C21 | N19 | C20 | H35 | 122.3° | 149.9° |
| N19 | C21 | H39 | H37 | 120.0° | 120.0° |
| N19 | C21 | H39 | H38 | 120.0° | 119.9° |
| N19 | C21 | H37 | H38 | 120.0° | 120.0° |
| H28 | C10 | C09 | H27 | 0.8° | 0.0° |
| H29 | C12 | C07 | H26 | 1.0° | 0.1° |
| H30 | C13 | C18 | H33 | 1.1° | 0.3° |
| H31 | C15 | C16 | H32 | 1.8° | 0.0° |
| H22 | C02 | C03 | H1 | 152.0° | 179.9° |
| H22 | C02 | C03 | O1 | 28.0° | 0.0° |
| H23 | C06 | H25 | H24 | 120.0° | 119.9° |
| H34 | C20 | H36 | H35 | 120.0° | 120.0° |
| H39 | C21 | H37 | H38 | 120.0° | 120.1° |
