A1CKW
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 | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C07 | sing | 1.48Å | 1.39Å | |
| C07 | S08 | sing | 1.76Å | 1.55Å | Aromatic |
| S08 | C09 | sing | 1.76Å | 1.55Å | Aromatic |
| C09 | C10 | doub | 1.37Å | 1.45Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.60Å | Aromatic |
| C11 | C07 | doub | 1.37Å | 1.45Å | Aromatic |
| C09 | C12 | sing | 1.41Å | 1.53Å | |
| C12 | C13 | doub | 1.37Å | 1.32Å | |
| C13 | C14 | sing | 1.40Å | 1.53Å | |
| C02 | O17 | sing | 1.36Å | 1.40Å | |
| C12 | C18 | sing | 1.51Å | 1.53Å | |
| O17 | C19 | sing | 1.43Å | 1.40Å | |
| C01 | H20 | sing | 1.08Å | 1.08Å | |
| C03 | H21 | sing | 1.08Å | 1.08Å | |
| C04 | H22 | sing | 1.08Å | 1.08Å | |
| C06 | H23 | sing | 1.08Å | 1.08Å | |
| C10 | H24 | sing | 1.08Å | 1.08Å | |
| C11 | H25 | sing | 1.08Å | 1.08Å | |
| C13 | H26 | sing | 1.08Å | 1.08Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C14 | O1 | doub | 1.22Å | 1.58Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.0° | 120.2° |
| C02 | C01 | C06 | 120.0° | 120.1° |
| C01 | C02 | O17 | 120.0° | 119.9° |
| C02 | C01 | H20 | 120.0° | 120.0° |
| C02 | C03 | C04 | 120.0° | 120.1° |
| C03 | C02 | O17 | 120.0° | 119.9° |
| C02 | C03 | H21 | 120.0° | 120.0° |
| C03 | C04 | C05 | 120.0° | 119.9° |
| C04 | C03 | H21 | 120.0° | 119.9° |
| C03 | C04 | H22 | 120.0° | 120.0° |
| C04 | C05 | C06 | 120.0° | 119.8° |
| C04 | C05 | C07 | 120.1° | 120.1° |
| C05 | C04 | H22 | 120.0° | 120.1° |
| C05 | C06 | C01 | 120.0° | 119.9° |
| C06 | C05 | C07 | 119.9° | 120.1° |
| C05 | C06 | H23 | 120.0° | 120.0° |
| C06 | C01 | H20 | 120.0° | 119.9° |
| C01 | C06 | H23 | 120.0° | 120.1° |
| C05 | C07 | S08 | 126.0° | 125.1° |
| C05 | C07 | C11 | 126.0° | 125.1° |
| C07 | S08 | C09 | 107.8° | 91.2° |
| S08 | C07 | C11 | 107.9° | 109.8° |
| S08 | C09 | C10 | 107.9° | 109.6° |
| S08 | C09 | C12 | 125.9° | 125.2° |
| C09 | C10 | C11 | 108.2° | 114.6° |
| C10 | C09 | C12 | 126.2° | 125.2° |
| C09 | C10 | H24 | 125.9° | 122.7° |
| C10 | C11 | C07 | 108.2° | 114.8° |
| C11 | C10 | H24 | 125.9° | 122.6° |
| C10 | C11 | H25 | 125.9° | 122.6° |
| C07 | C11 | H25 | 125.9° | 122.6° |
| C09 | C12 | C13 | 120.1° | 120.0° |
| C09 | C12 | C18 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.9° | 120.0° |
| C13 | C12 | C18 | 120.0° | 120.0° |
| C12 | C13 | H26 | 120.0° | 120.0° |
| C14 | C13 | H26 | 120.1° | 120.0° |
| C13 | C14 | H1 | 121.1° | 120.0° |
| C13 | C14 | O1 | 117.8° | 120.0° |
| C02 | O17 | C19 | 114.1° | 117.0° |
| C12 | C18 | H29 | 109.5° | 109.5° |
| C12 | C18 | H28 | 109.5° | 109.4° |
| C12 | C18 | H27 | 109.5° | 109.5° |
| O17 | C19 | H31 | 109.5° | 109.5° |
| O17 | C19 | H30 | 109.5° | 109.5° |
| O17 | C19 | H32 | 109.4° | 109.4° |
| H1 | C14 | O1 | 121.1° | 120.0° |
| H29 | C18 | H28 | 109.4° | 109.5° |
| H29 | C18 | H27 | 109.4° | 109.5° |
| H28 | C18 | H27 | 109.5° | 109.5° |
| H31 | C19 | H30 | 109.5° | 109.5° |
| H31 | C19 | H32 | 109.5° | 109.5° |
| H30 | C19 | H32 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | O17 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C02 | C01 | C06 | C05 | 0.0° | 0.6° |
| C02 | C01 | C06 | H20 | 180.0° | 179.7° |
| C01 | C02 | O17 | C19 | 27.1° | 180.0° |
| C01 | C02 | C03 | H21 | 180.0° | 180.0° |
| C02 | C01 | C06 | H23 | 180.0° | 180.0° |
| C02 | C03 | C04 | H21 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C03 | C02 | C01 | C06 | 0.0° | 0.3° |
| C03 | C02 | O17 | C19 | 152.9° | 0.0° |
| C03 | C02 | C01 | H20 | 180.0° | 180.0° |
| C02 | C03 | C04 | H22 | 179.9° | 180.0° |
| C03 | C04 | C05 | H22 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.0° | 0.3° |
| C03 | C04 | C05 | C07 | 180.0° | 180.0° |
| C04 | C03 | C02 | O17 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 180.0° | 179.7° |
| C04 | C05 | C06 | C01 | 0.0° | 0.6° |
| C04 | C05 | C07 | S08 | 171.6° | 0.1° |
| C04 | C05 | C07 | C11 | 8.3° | 179.7° |
| C05 | C04 | C03 | H21 | 180.0° | 180.0° |
| C04 | C05 | C06 | H23 | 180.0° | 180.0° |
| C05 | C06 | C01 | H23 | 180.0° | 179.4° |
| C06 | C05 | C07 | S08 | 8.4° | 179.8° |
| C06 | C05 | C07 | C11 | 171.7° | 0.6° |
| C05 | C06 | C01 | H20 | 180.0° | 179.7° |
| C06 | C05 | C04 | H22 | 180.0° | 179.7° |
| C01 | C06 | C05 | C07 | 180.0° | 179.7° |
| C06 | C01 | C02 | O17 | 180.0° | 179.7° |
| C05 | C07 | S08 | C11 | 179.9° | 179.7° |
| C05 | C07 | S08 | C09 | 180.0° | 180.0° |
| C05 | C07 | C11 | C10 | 180.0° | 180.0° |
| C07 | C05 | C04 | H22 | 0.1° | 0.0° |
| C07 | C05 | C06 | H23 | 0.0° | 0.3° |
| C05 | C07 | C11 | H25 | 0.0° | 0.1° |
| C07 | S08 | C09 | C10 | 0.0° | 0.2° |
| S08 | C07 | C11 | C10 | 0.0° | 0.3° |
| C07 | S08 | C09 | C12 | 180.0° | 179.9° |
| S08 | C07 | C11 | H25 | 180.0° | 179.8° |
| S08 | C09 | C10 | C12 | 180.0° | 179.9° |
| S08 | C09 | C10 | C11 | 0.0° | 0.1° |
| C09 | S08 | C07 | C11 | 0.0° | 0.3° |
| S08 | C09 | C12 | C13 | 175.0° | 114.9° |
| S08 | C09 | C12 | C18 | 5.0° | 65.1° |
| S08 | C09 | C10 | H24 | 180.0° | 179.9° |
| C09 | C10 | C11 | H24 | 180.0° | 180.0° |
| C09 | C10 | C11 | C07 | 0.0° | 0.1° |
| C10 | C09 | C12 | C13 | 5.0° | 65.0° |
| C10 | C09 | C12 | C18 | 175.0° | 115.0° |
| C09 | C10 | C11 | H25 | 180.0° | 179.9° |
| C10 | C11 | C07 | H25 | 180.0° | 180.0° |
| C11 | C10 | C09 | C12 | 180.0° | 180.0° |
| C07 | C11 | C10 | H24 | 180.0° | 179.9° |
| C09 | C12 | C13 | C18 | 180.0° | 180.0° |
| C09 | C12 | C13 | C14 | 180.0° | 180.0° |
| C12 | C09 | C10 | H24 | 0.1° | 0.0° |
| C09 | C12 | C13 | H26 | 0.0° | 0.0° |
| C09 | C12 | C18 | H29 | 180.0° | 90.0° |
| C09 | C12 | C18 | H28 | 60.0° | 150.0° |
| C09 | C12 | C18 | H27 | 60.0° | 30.0° |
| C12 | C13 | C14 | H26 | 180.0° | 180.0° |
| C12 | C13 | C14 | H1 | 17.7° | 0.0° |
| C13 | C12 | C18 | H29 | 0.0° | 90.0° |
| C13 | C12 | C18 | H28 | 120.0° | 30.0° |
| C13 | C12 | C18 | H27 | 120.0° | 150.0° |
| C12 | C13 | C14 | O1 | 162.3° | 180.0° |
| C14 | C13 | C12 | C18 | 0.0° | 0.0° |
| C13 | C14 | H1 | O1 | 180.0° | 180.0° |
| O17 | C02 | C01 | H20 | 0.0° | 0.0° |
| O17 | C02 | C03 | H21 | 0.0° | 0.0° |
| C02 | O17 | C19 | H31 | 180.0° | 60.0° |
| C02 | O17 | C19 | H30 | 60.0° | 60.0° |
| C02 | O17 | C19 | H32 | 60.0° | 179.9° |
| C18 | C12 | C13 | H26 | 180.0° | 180.0° |
| C12 | C18 | H29 | H28 | 120.0° | 119.9° |
| C12 | C18 | H29 | H27 | 120.0° | 120.0° |
| C12 | C18 | H28 | H27 | 120.0° | 120.0° |
| O17 | C19 | H31 | H30 | 120.0° | 120.0° |
| O17 | C19 | H31 | H32 | 120.0° | 120.0° |
| O17 | C19 | H30 | H32 | 120.0° | 119.9° |
| H20 | C01 | C06 | H23 | 0.1° | 0.3° |
| H21 | C03 | C04 | H22 | 0.0° | 0.0° |
| H24 | C10 | C11 | H25 | 0.0° | 0.0° |
| H26 | C13 | C14 | H1 | 162.3° | 180.0° |
| H26 | C13 | C14 | O1 | 17.7° | 0.0° |
| H29 | C18 | H28 | H27 | 120.0° | 120.1° |
| H31 | C19 | H30 | H32 | 120.0° | 120.0° |
