A1CKX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C07 | sing | 1.48Å | 1.39Å | |
| C07 | S08 | sing | 1.76Å | 1.57Å | Aromatic |
| S08 | C09 | sing | 1.76Å | 1.57Å | Aromatic |
| C09 | C10 | doub | 1.37Å | 1.46Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.59Å | Aromatic |
| C11 | C07 | doub | 1.37Å | 1.45Å | Aromatic |
| C09 | C12 | sing | 1.41Å | 1.53Å | |
| C12 | C13 | doub | 1.36Å | 1.32Å | |
| C13 | C14 | sing | 1.40Å | 1.53Å | |
| C14 | O15 | doub | 1.22Å | 1.24Å | |
| C12 | C17 | sing | 1.51Å | 1.52Å | |
| C13 | H25 | sing | 1.08Å | 1.08Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C01 | H18 | sing | 1.08Å | 1.08Å | |
| C02 | H19 | sing | 1.08Å | 1.08Å | |
| C03 | H20 | sing | 1.08Å | 1.08Å | |
| C04 | H21 | sing | 1.08Å | 1.08Å | |
| C06 | H22 | sing | 1.08Å | 1.08Å | |
| C10 | H23 | sing | 1.08Å | 1.08Å | |
| C11 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 120.0° | 120.3° |
| C02 | C01 | C06 | 120.2° | 120.1° |
| C02 | C01 | H18 | 119.9° | 120.0° |
| C01 | C02 | H19 | 120.0° | 119.8° |
| C02 | C03 | C04 | 119.9° | 120.2° |
| C03 | C02 | H19 | 120.0° | 119.9° |
| C02 | C03 | H20 | 120.0° | 119.9° |
| C03 | C04 | C05 | 120.0° | 119.8° |
| C04 | C03 | H20 | 120.1° | 119.9° |
| C03 | C04 | H21 | 120.0° | 120.1° |
| C04 | C05 | C06 | 119.9° | 119.7° |
| C04 | C05 | C07 | 119.4° | 120.2° |
| C05 | C04 | H21 | 120.0° | 120.1° |
| C05 | C06 | C01 | 120.0° | 119.9° |
| C06 | C05 | C07 | 120.6° | 120.1° |
| C05 | C06 | H22 | 120.0° | 120.1° |
| C06 | C01 | H18 | 119.9° | 119.9° |
| C01 | C06 | H22 | 120.0° | 120.0° |
| C05 | C07 | S08 | 128.7° | 125.1° |
| C05 | C07 | C11 | 122.6° | 125.2° |
| C07 | S08 | C09 | 106.2° | 91.2° |
| S08 | C07 | C11 | 108.6° | 109.7° |
| S08 | C09 | C10 | 108.4° | 109.6° |
| S08 | C09 | C12 | 127.5° | 125.2° |
| C09 | C10 | C11 | 108.4° | 114.6° |
| C10 | C09 | C12 | 124.1° | 125.2° |
| C09 | C10 | H23 | 125.8° | 122.7° |
| C10 | C11 | C07 | 108.4° | 114.8° |
| C11 | C10 | H23 | 125.8° | 122.6° |
| C10 | C11 | H24 | 125.8° | 122.6° |
| C07 | C11 | H24 | 125.8° | 122.5° |
| C09 | C12 | C13 | 120.4° | 120.0° |
| C09 | C12 | C17 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C13 | C12 | C17 | 119.5° | 120.0° |
| C12 | C13 | H25 | 119.8° | 120.0° |
| C13 | C14 | O15 | 118.1° | 120.0° |
| C14 | C13 | H25 | 119.8° | 120.0° |
| C13 | C14 | H16 | 121.0° | 120.0° |
| O15 | C14 | H16 | 121.0° | 120.0° |
| C12 | C17 | H26 | 109.5° | 109.4° |
| C12 | C17 | H28 | 109.5° | 109.5° |
| C12 | C17 | H27 | 109.4° | 109.5° |
| H26 | C17 | H28 | 109.5° | 109.4° |
| H26 | C17 | H27 | 109.5° | 109.5° |
| H28 | C17 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H19 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C02 | C01 | C06 | C05 | 0.8° | 0.5° |
| C02 | C01 | C06 | H18 | 180.0° | 179.8° |
| C01 | C02 | C03 | H20 | 179.9° | 180.0° |
| C02 | C01 | C06 | H22 | 179.2° | 180.0° |
| C02 | C03 | C04 | H20 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.9° | 0.1° |
| C03 | C02 | C01 | C06 | 0.1° | 0.2° |
| C03 | C02 | C01 | H18 | 179.9° | 180.0° |
| C02 | C03 | C04 | H21 | 179.1° | 180.0° |
| C03 | C04 | C05 | H21 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.8° | 0.2° |
| C03 | C04 | C05 | C07 | 178.1° | 180.0° |
| C04 | C03 | C02 | H19 | 179.9° | 180.0° |
| C04 | C05 | C06 | C07 | 176.2° | 179.8° |
| C04 | C05 | C06 | C01 | 1.8° | 0.5° |
| C04 | C05 | C07 | S08 | 174.6° | 0.0° |
| C04 | C05 | C07 | C11 | 8.9° | 179.7° |
| C05 | C04 | C03 | H20 | 179.1° | 180.0° |
| C04 | C05 | C06 | H22 | 178.2° | 180.0° |
| C05 | C06 | C01 | H22 | 180.0° | 179.5° |
| C06 | C05 | C07 | S08 | 9.2° | 179.8° |
| C06 | C05 | C07 | C11 | 167.4° | 0.5° |
| C05 | C06 | C01 | H18 | 179.2° | 179.7° |
| C06 | C05 | C04 | H21 | 178.2° | 179.7° |
| C01 | C06 | C05 | C07 | 178.0° | 179.7° |
| C06 | C01 | C02 | H19 | 179.9° | 179.7° |
| C05 | C07 | S08 | C11 | 176.9° | 179.8° |
| C05 | C07 | S08 | C09 | 178.1° | 180.0° |
| C05 | C07 | C11 | C10 | 178.0° | 180.0° |
| C07 | C05 | C04 | H21 | 1.9° | 0.0° |
| C07 | C05 | C06 | H22 | 2.0° | 0.2° |
| C05 | C07 | C11 | H24 | 2.1° | 0.0° |
| C07 | S08 | C09 | C10 | 1.1° | 0.2° |
| S08 | C07 | C11 | C10 | 0.8° | 0.2° |
| C07 | S08 | C09 | C12 | 179.5° | 179.9° |
| S08 | C07 | C11 | H24 | 179.2° | 179.8° |
| S08 | C09 | C10 | C12 | 178.4° | 180.0° |
| S08 | C09 | C10 | C11 | 0.7° | 0.1° |
| C09 | S08 | C07 | C11 | 1.2° | 0.2° |
| S08 | C09 | C12 | C13 | 178.8° | 114.9° |
| S08 | C09 | C12 | C17 | 0.5° | 65.1° |
| S08 | C09 | C10 | H23 | 179.3° | 179.9° |
| C09 | C10 | C11 | H23 | 180.0° | 180.0° |
| C09 | C10 | C11 | C07 | 0.1° | 0.1° |
| C10 | C09 | C12 | C13 | 0.7° | 65.0° |
| C10 | C09 | C12 | C17 | 177.7° | 115.0° |
| C09 | C10 | C11 | H24 | 180.0° | 179.9° |
| C10 | C11 | C07 | H24 | 180.0° | 180.0° |
| C11 | C10 | C09 | C12 | 179.1° | 180.0° |
| C07 | C11 | C10 | H23 | 179.9° | 179.9° |
| C09 | C12 | C13 | C17 | 178.3° | 180.0° |
| C09 | C12 | C13 | C14 | 175.9° | 180.0° |
| C09 | C12 | C13 | H25 | 4.0° | 0.2° |
| C09 | C12 | C17 | H26 | 180.0° | 90.0° |
| C09 | C12 | C17 | H28 | 60.0° | 30.0° |
| C09 | C12 | C17 | H27 | 60.0° | 150.0° |
| C12 | C09 | C10 | H23 | 0.9° | 0.1° |
| C12 | C13 | C14 | H25 | 180.0° | 179.8° |
| C12 | C13 | C14 | O15 | 170.6° | 179.7° |
| C13 | C12 | C17 | H26 | 1.7° | 90.0° |
| C13 | C12 | C17 | H28 | 118.4° | 150.0° |
| C13 | C12 | C17 | H27 | 121.7° | 30.0° |
| C12 | C13 | C14 | H16 | 9.4° | 0.2° |
| C13 | C14 | O15 | H16 | 180.0° | 179.9° |
| C14 | C13 | C12 | C17 | 2.4° | 0.0° |
| O15 | C14 | C13 | H25 | 9.4° | 0.1° |
| C17 | C12 | C13 | H25 | 177.6° | 179.7° |
| C12 | C17 | H26 | H28 | 120.0° | 120.0° |
| C12 | C17 | H26 | H27 | 120.0° | 120.0° |
| C12 | C17 | H28 | H27 | 120.0° | 120.0° |
| H25 | C13 | C14 | H16 | 170.6° | 180.0° |
| H26 | C17 | H28 | H27 | 120.0° | 120.0° |
| H18 | C01 | C02 | H19 | 0.1° | 0.1° |
| H18 | C01 | C06 | H22 | 0.8° | 0.2° |
| H19 | C02 | C03 | H20 | 0.1° | 0.1° |
| H20 | C03 | C04 | H21 | 0.9° | 0.1° |
| H23 | C10 | C11 | H24 | 0.0° | 0.0° |
