A1CKV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C07 | sing | 1.48Å | 1.38Å | |
| C07 | S08 | sing | 1.76Å | 1.57Å | Aromatic |
| S08 | C09 | sing | 1.76Å | 1.55Å | Aromatic |
| C09 | C10 | doub | 1.37Å | 1.45Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.58Å | Aromatic |
| C11 | C07 | doub | 1.37Å | 1.45Å | Aromatic |
| C09 | C12 | sing | 1.41Å | 1.51Å | |
| C12 | C13 | doub | 1.37Å | 1.31Å | |
| C13 | C14 | sing | 1.40Å | 1.52Å | |
| C02 | N17 | sing | 1.39Å | 1.45Å | |
| N17 | C18 | sing | 1.48Å | 1.49Å | |
| N17 | C19 | sing | 1.48Å | 1.49Å | |
| C12 | C20 | sing | 1.51Å | 1.52Å | |
| C21 | C18 | sing | 1.54Å | 1.48Å | |
| C21 | C19 | sing | 1.54Å | 1.49Å | |
| C10 | H26 | sing | 1.08Å | 1.08Å | |
| C11 | H27 | sing | 1.08Å | 1.08Å | |
| C13 | H28 | sing | 1.08Å | 1.08Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C01 | H22 | sing | 1.08Å | 1.08Å | |
| C03 | H23 | sing | 1.08Å | 1.08Å | |
| C04 | H24 | sing | 1.08Å | 1.08Å | |
| C06 | H25 | sing | 1.08Å | 1.08Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C14 | O1 | doub | 1.22Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.6° | 120.2° |
| C02 | C01 | C06 | 119.6° | 120.0° |
| C01 | C02 | N17 | 120.7° | 119.9° |
| C02 | C01 | H22 | 120.2° | 119.9° |
| C02 | C03 | C04 | 119.8° | 120.0° |
| C03 | C02 | N17 | 118.7° | 119.9° |
| C02 | C03 | H23 | 120.1° | 120.0° |
| C03 | C04 | C05 | 120.0° | 119.9° |
| C04 | C03 | H23 | 120.1° | 120.0° |
| C03 | C04 | H24 | 120.0° | 120.0° |
| C04 | C05 | C06 | 120.4° | 119.8° |
| C04 | C05 | C07 | 118.5° | 120.1° |
| C05 | C04 | H24 | 120.0° | 120.0° |
| C05 | C06 | C01 | 119.6° | 120.0° |
| C06 | C05 | C07 | 121.1° | 120.1° |
| C05 | C06 | H25 | 120.2° | 120.0° |
| C06 | C01 | H22 | 120.2° | 120.0° |
| C01 | C06 | H25 | 120.2° | 120.0° |
| C05 | C07 | S08 | 127.5° | 125.1° |
| C05 | C07 | C11 | 122.8° | 125.1° |
| C07 | S08 | C09 | 104.5° | 91.1° |
| S08 | C07 | C11 | 109.7° | 109.8° |
| S08 | C09 | C10 | 110.1° | 109.6° |
| S08 | C09 | C12 | 127.0° | 125.2° |
| C09 | C10 | C11 | 107.9° | 114.6° |
| C10 | C09 | C12 | 122.9° | 125.2° |
| C09 | C10 | H26 | 126.1° | 122.7° |
| C10 | C11 | C07 | 107.8° | 114.8° |
| C11 | C10 | H26 | 126.0° | 122.7° |
| C10 | C11 | H27 | 126.1° | 122.5° |
| C07 | C11 | H27 | 126.1° | 122.6° |
| C09 | C12 | C13 | 117.7° | 120.0° |
| C09 | C12 | C20 | 120.6° | 120.0° |
| C12 | C13 | C14 | 118.3° | 120.0° |
| C13 | C12 | C20 | 121.7° | 120.0° |
| C12 | C13 | H28 | 120.9° | 120.0° |
| C14 | C13 | H28 | 120.9° | 120.0° |
| C13 | C14 | H1 | 121.4° | 120.0° |
| C13 | C14 | O1 | 117.2° | 120.0° |
| C02 | N17 | C18 | 134.6° | 111.0° |
| C02 | N17 | C19 | 133.9° | 111.1° |
| C18 | N17 | C19 | 89.5° | 90.6° |
| N17 | C18 | C21 | 89.5° | 86.3° |
| N17 | C18 | H30 | 114.2° | 113.7° |
| N17 | C18 | H29 | 114.2° | 113.8° |
| N17 | C19 | C21 | 89.5° | 86.2° |
| N17 | C19 | H31 | 114.2° | 113.8° |
| N17 | C19 | H32 | 114.2° | 113.9° |
| C12 | C20 | H34 | 109.5° | 109.5° |
| C12 | C20 | H35 | 109.4° | 109.5° |
| C12 | C20 | H33 | 109.4° | 109.5° |
| C18 | C21 | C19 | 90.0° | 86.3° |
| C21 | C18 | H30 | 114.2° | 113.8° |
| C21 | C18 | H29 | 114.2° | 113.8° |
| C18 | C21 | H36 | 114.1° | 113.8° |
| C18 | C21 | H37 | 114.1° | 113.8° |
| C21 | C19 | H31 | 114.2° | 113.7° |
| C21 | C19 | H32 | 114.2° | 113.7° |
| C19 | C21 | H36 | 114.1° | 113.7° |
| C19 | C21 | H37 | 114.1° | 113.7° |
| H1 | C14 | O1 | 121.4° | 120.0° |
| H30 | C18 | H29 | 109.5° | 112.9° |
| H31 | C19 | H32 | 109.5° | 113.0° |
| H34 | C20 | H35 | 109.5° | 109.5° |
| H34 | C20 | H33 | 109.5° | 109.5° |
| H35 | C20 | H33 | 109.5° | 109.5° |
| H36 | C21 | H37 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N17 | 179.2° | 180.0° |
| C01 | C02 | C03 | C04 | 0.8° | 0.0° |
| C02 | C01 | C06 | C05 | 0.6° | 0.6° |
| C02 | C01 | C06 | H22 | 180.0° | 179.7° |
| C01 | C02 | N17 | C18 | 19.2° | 36.3° |
| C01 | C02 | N17 | C19 | 177.8° | 135.5° |
| C01 | C02 | C03 | H23 | 179.2° | 179.9° |
| C02 | C01 | C06 | H25 | 179.4° | 179.9° |
| C02 | C03 | C04 | H23 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.5° | 0.0° |
| C03 | C02 | C01 | C06 | 0.8° | 0.3° |
| C03 | C02 | N17 | C18 | 161.6° | 143.8° |
| C03 | C02 | N17 | C19 | 3.0° | 44.5° |
| C03 | C02 | C01 | H22 | 179.2° | 180.0° |
| C02 | C03 | C04 | H24 | 179.5° | 180.0° |
| C03 | C04 | C05 | H24 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.4° | 0.2° |
| C03 | C04 | C05 | C07 | 179.4° | 180.0° |
| C04 | C03 | C02 | N17 | 179.9° | 180.0° |
| C04 | C05 | C06 | C07 | 179.7° | 179.7° |
| C04 | C05 | C06 | C01 | 0.4° | 0.5° |
| C04 | C05 | C07 | S08 | 155.7° | 0.0° |
| C04 | C05 | C07 | C11 | 22.3° | 180.0° |
| C05 | C04 | C03 | H23 | 179.5° | 179.9° |
| C04 | C05 | C06 | H25 | 179.6° | 180.0° |
| C05 | C06 | C01 | H25 | 180.0° | 179.5° |
| C06 | C05 | C07 | S08 | 24.1° | 179.8° |
| C06 | C05 | C07 | C11 | 158.0° | 0.2° |
| C05 | C06 | C01 | H22 | 179.4° | 179.8° |
| C06 | C05 | C04 | H24 | 179.6° | 179.8° |
| C01 | C06 | C05 | C07 | 179.4° | 179.7° |
| C06 | C01 | C02 | N17 | 179.9° | 179.8° |
| C05 | C07 | S08 | C11 | 178.2° | 180.0° |
| C05 | C07 | S08 | C09 | 179.3° | 179.8° |
| C05 | C07 | C11 | C10 | 179.4° | 180.0° |
| C05 | C07 | C11 | H27 | 0.6° | 0.0° |
| C07 | C05 | C04 | H24 | 0.6° | 0.0° |
| C07 | C05 | C06 | H25 | 0.6° | 0.2° |
| C07 | S08 | C09 | C10 | 0.6° | 0.3° |
| S08 | C07 | C11 | C10 | 1.1° | 0.0° |
| C07 | S08 | C09 | C12 | 178.8° | 179.9° |
| S08 | C07 | C11 | H27 | 178.9° | 180.0° |
| S08 | C09 | C10 | C12 | 179.4° | 179.6° |
| S08 | C09 | C10 | C11 | 0.0° | 0.4° |
| C09 | S08 | C07 | C11 | 1.1° | 0.2° |
| S08 | C09 | C12 | C13 | 175.7° | 114.5° |
| S08 | C09 | C12 | C20 | 3.4° | 65.5° |
| S08 | C09 | C10 | H26 | 180.0° | 179.9° |
| C09 | C10 | C11 | H26 | 180.0° | 179.7° |
| C09 | C10 | C11 | C07 | 0.7° | 0.2° |
| C10 | C09 | C12 | C13 | 3.6° | 65.0° |
| C10 | C09 | C12 | C20 | 177.3° | 115.0° |
| C09 | C10 | C11 | H27 | 179.3° | 179.8° |
| C10 | C11 | C07 | H27 | 180.0° | 180.0° |
| C11 | C10 | C09 | C12 | 179.4° | 180.0° |
| C07 | C11 | C10 | H26 | 179.3° | 180.0° |
| C09 | C12 | C13 | C20 | 179.2° | 180.0° |
| C09 | C12 | C13 | C14 | 179.4° | 180.0° |
| C12 | C09 | C10 | H26 | 0.5° | 0.3° |
| C09 | C12 | C13 | H28 | 0.6° | 0.0° |
| C09 | C12 | C20 | H34 | 180.0° | 90.0° |
| C09 | C12 | C20 | H35 | 60.0° | 30.0° |
| C09 | C12 | C20 | H33 | 60.0° | 150.0° |
| C12 | C13 | C14 | H28 | 180.0° | 180.0° |
| C12 | C13 | C14 | H1 | 0.6° | 0.0° |
| C13 | C12 | C20 | H34 | 0.9° | 90.0° |
| C13 | C12 | C20 | H35 | 119.1° | 150.0° |
| C13 | C12 | C20 | H33 | 120.9° | 30.0° |
| C12 | C13 | C14 | O1 | 179.5° | 180.0° |
| C14 | C13 | C12 | C20 | 1.4° | 0.0° |
| C13 | C14 | H1 | O1 | 180.0° | 180.0° |
| C02 | N17 | C18 | C19 | 164.7° | 113.0° |
| C02 | N17 | C18 | C21 | 174.0° | 137.6° |
| C02 | N17 | C19 | C21 | 174.2° | 137.5° |
| C02 | N17 | C18 | H30 | 69.5° | 23.2° |
| C02 | N17 | C18 | H29 | 57.6° | 107.9° |
| C02 | N17 | C19 | H31 | 57.8° | 108.2° |
| C02 | N17 | C19 | H32 | 69.3° | 23.2° |
| N17 | C02 | C01 | H22 | 0.0° | 0.1° |
| N17 | C02 | C03 | H23 | 0.1° | 0.0° |
| N17 | C18 | C21 | H30 | 116.4° | 114.4° |
| N17 | C18 | C21 | H29 | 116.5° | 114.4° |
| C18 | N17 | C19 | C21 | 9.3° | 24.7° |
| N17 | C18 | H30 | H29 | 129.4° | 131.6° |
| C18 | N17 | C19 | H31 | 107.2° | 138.9° |
| C18 | N17 | C19 | H32 | 125.8° | 89.7° |
| N17 | C18 | C21 | H36 | 107.2° | 90.5° |
| N17 | C18 | C21 | H37 | 125.9° | 138.1° |
| N17 | C19 | C21 | H31 | 116.4° | 114.3° |
| N17 | C19 | C21 | H32 | 116.4° | 114.5° |
| C19 | N17 | C18 | H30 | 125.8° | 89.7° |
| C19 | N17 | C18 | H29 | 107.2° | 139.1° |
| N17 | C19 | H31 | H32 | 129.5° | 131.9° |
| N17 | C19 | C21 | H36 | 107.2° | 90.7° |
| N17 | C19 | C21 | H37 | 125.9° | 138.1° |
| C20 | C12 | C13 | H28 | 178.5° | 180.0° |
| C12 | C20 | H34 | H35 | 120.0° | 120.0° |
| C12 | C20 | H34 | H33 | 120.0° | 120.0° |
| C12 | C20 | H35 | H33 | 120.0° | 120.0° |
| C18 | C21 | C19 | H36 | 116.5° | 114.4° |
| C18 | C21 | C19 | H37 | 116.6° | 114.4° |
| C21 | C18 | H30 | H29 | 129.5° | 131.7° |
| C18 | C21 | C19 | H31 | 107.1° | 138.1° |
| C18 | C21 | C19 | H32 | 125.8° | 90.8° |
| C18 | C21 | H36 | H37 | 129.2° | 131.8° |
| C19 | C21 | C18 | H30 | 125.8° | 90.6° |
| C19 | C21 | C18 | H29 | 107.1° | 138.1° |
| C21 | C19 | H31 | H32 | 129.5° | 131.6° |
| C19 | C21 | H36 | H37 | 129.2° | 131.6° |
| H26 | C10 | C11 | H27 | 0.7° | 0.1° |
| H28 | C13 | C14 | H1 | 179.4° | 180.0° |
| H28 | C13 | C14 | O1 | 0.6° | 0.0° |
| H30 | C18 | C21 | H36 | 9.2° | 155.1° |
| H30 | C18 | C21 | H37 | 117.6° | 23.7° |
| H29 | C18 | C21 | H36 | 136.3° | 23.9° |
| H29 | C18 | C21 | H37 | 9.5° | 107.5° |
| H31 | C19 | C21 | H36 | 136.4° | 23.7° |
| H31 | C19 | C21 | H37 | 9.5° | 107.5° |
| H32 | C19 | C21 | H36 | 9.3° | 154.9° |
| H32 | C19 | C21 | H37 | 117.6° | 23.7° |
| H34 | C20 | H35 | H33 | 120.0° | 120.0° |
| H22 | C01 | C06 | H25 | 0.6° | 0.3° |
| H23 | C03 | C04 | H24 | 0.5° | 0.0° |
