A1AIK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.46Å | 1.52Å | |
| C01 | S09 | sing | 1.83Å | 1.64Å | |
| C03 | C04 | doub | 1.41Å | 1.38Å | Aromatic |
| C03 | C08 | sing | 1.39Å | 1.47Å | Aromatic |
| C04 | C05 | sing | 1.37Å | 1.41Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.43Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C07 | C08 | doub | 1.37Å | 1.38Å | Aromatic |
| C08 | S09 | sing | 1.78Å | 1.66Å | |
| C12 | C14 | sing | 1.48Å | 1.53Å | |
| C12 | N02 | sing | 1.35Å | 1.45Å | |
| C12 | O13 | doub | 1.22Å | 1.18Å | |
| C14 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | CL22 | sing | 1.74Å | 1.78Å | |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | O21 | sing | 1.36Å | 1.40Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | CL20 | sing | 1.74Å | 1.78Å | |
| O10 | S09 | doub | 1.42Å | 1.46Å | |
| O11 | S09 | doub | 1.42Å | 1.46Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| O21 | H11 | sing | 0.97Å | 0.95Å | |
| C03 | N02 | sing | 1.39Å | 1.68Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N02 | C01 | S09 | 105.3° | 102.5° |
| C01 | N02 | C12 | 125.6° | 121.7° |
| N02 | C01 | H1 | 110.5° | 110.8° |
| N02 | C01 | H2 | 110.5° | 110.8° |
| C01 | N02 | C03 | 108.1° | 116.7° |
| C01 | S09 | C08 | 105.5° | 96.7° |
| C01 | S09 | O10 | 107.6° | 111.6° |
| C01 | S09 | O11 | 108.9° | 111.7° |
| S09 | C01 | H1 | 110.5° | 110.8° |
| S09 | C01 | H2 | 110.5° | 110.8° |
| C04 | C03 | C08 | 119.7° | 116.9° |
| C03 | C04 | C05 | 120.0° | 121.1° |
| C03 | C04 | H4 | 120.0° | 119.5° |
| C04 | C03 | N02 | 132.1° | 125.5° |
| C03 | C08 | C07 | 120.4° | 122.1° |
| C03 | C08 | S09 | 108.5° | 106.5° |
| C08 | C03 | N02 | 108.1° | 117.6° |
| C04 | C05 | C06 | 119.9° | 120.8° |
| C05 | C04 | H4 | 120.0° | 119.5° |
| C04 | C05 | H5 | 120.1° | 119.6° |
| C05 | C06 | C07 | 120.6° | 119.0° |
| C06 | C05 | H5 | 120.1° | 119.6° |
| C05 | C06 | H6 | 119.7° | 120.5° |
| C06 | C07 | C08 | 119.4° | 120.1° |
| C07 | C06 | H6 | 119.7° | 120.5° |
| C06 | C07 | H7 | 120.3° | 119.9° |
| C07 | C08 | S09 | 131.1° | 131.4° |
| C08 | C07 | H7 | 120.3° | 119.9° |
| C08 | S09 | O10 | 109.1° | 105.6° |
| C08 | S09 | O11 | 106.8° | 105.6° |
| C14 | C12 | N02 | 120.1° | 120.0° |
| C14 | C12 | O13 | 120.6° | 120.0° |
| C12 | C14 | C15 | 121.0° | 120.1° |
| C12 | C14 | C19 | 119.5° | 120.1° |
| N02 | C12 | O13 | 119.3° | 120.0° |
| C12 | N02 | C03 | 126.3° | 121.6° |
| C15 | C14 | C19 | 119.5° | 119.8° |
| C14 | C15 | C16 | 120.0° | 119.9° |
| C14 | C15 | H8 | 120.0° | 120.0° |
| C14 | C19 | C18 | 120.6° | 119.9° |
| C14 | C19 | H9 | 119.7° | 120.0° |
| C15 | C16 | C17 | 120.4° | 120.1° |
| C15 | C16 | CL22 | 119.8° | 119.9° |
| C16 | C15 | H8 | 120.0° | 120.1° |
| C17 | C16 | CL22 | 119.8° | 120.0° |
| C16 | C17 | C18 | 119.8° | 120.1° |
| C16 | C17 | O21 | 119.4° | 119.9° |
| C18 | C17 | O21 | 120.8° | 119.9° |
| C17 | C18 | C19 | 119.7° | 120.1° |
| C17 | C18 | CL20 | 120.6° | 120.0° |
| C17 | O21 | H11 | 109.5° | 114.0° |
| C19 | C18 | CL20 | 119.6° | 119.9° |
| C18 | C19 | H9 | 119.7° | 120.1° |
| O10 | S09 | O11 | 118.3° | 122.0° |
| H1 | C01 | H2 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N02 | C01 | S09 | H1 | 119.4° | 118.2° |
| N02 | C01 | S09 | H2 | 119.4° | 118.3° |
| C01 | N02 | C03 | C04 | 166.4° | 180.0° |
| C01 | N02 | C03 | C08 | 13.2° | 0.0° |
| N02 | C01 | S09 | C08 | 20.3° | 0.0° |
| C01 | N02 | C12 | C14 | 0.1° | 6.7° |
| C01 | N02 | C12 | C03 | 179.7° | 179.9° |
| C01 | N02 | C12 | O13 | 179.5° | 173.3° |
| N02 | C01 | S09 | O10 | 136.7° | 109.8° |
| N02 | C01 | S09 | O11 | 94.0° | 109.8° |
| N02 | C01 | H1 | H2 | 121.9° | 123.5° |
| C01 | S09 | C08 | C03 | 12.5° | 0.0° |
| C01 | S09 | C08 | C07 | 167.4° | 180.0° |
| C01 | S09 | C08 | O10 | 115.3° | 114.7° |
| C01 | S09 | C08 | O11 | 115.7° | 114.7° |
| S09 | C01 | N02 | C12 | 159.9° | 179.9° |
| C01 | S09 | O10 | O11 | 123.8° | 135.7° |
| S09 | C01 | H1 | H2 | 121.9° | 123.4° |
| S09 | C01 | N02 | C03 | 20.4° | 0.0° |
| C04 | C03 | C08 | N02 | 179.6° | 180.0° |
| C03 | C04 | C05 | H4 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C04 | C03 | C08 | C07 | 0.0° | 0.0° |
| C04 | C03 | C08 | S09 | 179.9° | 180.0° |
| C04 | C03 | N02 | C12 | 13.3° | 0.0° |
| C03 | C04 | C05 | H5 | 179.9° | 180.0° |
| C08 | C03 | C04 | C05 | 0.2° | 0.1° |
| C03 | C08 | C07 | C06 | 0.2° | 0.0° |
| C03 | C08 | C07 | S09 | 179.9° | 180.0° |
| C08 | C03 | N02 | C12 | 167.1° | 179.9° |
| C03 | C08 | S09 | O10 | 127.8° | 114.7° |
| C03 | C08 | S09 | O11 | 103.3° | 114.7° |
| C08 | C03 | C04 | H4 | 179.9° | 180.0° |
| C03 | C08 | C07 | H7 | 179.8° | 180.0° |
| C04 | C05 | C06 | H5 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.0° | 0.1° |
| C04 | C05 | C06 | H6 | 180.0° | 179.9° |
| C05 | C04 | C03 | N02 | 179.7° | 180.0° |
| C05 | C06 | C07 | H6 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.2° | 0.0° |
| C06 | C05 | C04 | H4 | 179.9° | 180.0° |
| C05 | C06 | C07 | H7 | 179.9° | 180.0° |
| C06 | C07 | C08 | H7 | 180.0° | 179.9° |
| C06 | C07 | C08 | S09 | 180.0° | 180.0° |
| C07 | C06 | C05 | H5 | 180.0° | 180.0° |
| C07 | C08 | S09 | O10 | 52.1° | 65.3° |
| C07 | C08 | S09 | O11 | 76.8° | 65.2° |
| C08 | C07 | C06 | H6 | 179.8° | 179.9° |
| C07 | C08 | C03 | N02 | 179.6° | 180.0° |
| C08 | S09 | O10 | O11 | 122.2° | 120.3° |
| C08 | S09 | C01 | H1 | 139.7° | 118.2° |
| C08 | S09 | C01 | H2 | 99.1° | 118.2° |
| S09 | C08 | C07 | H7 | 0.0° | 0.0° |
| S09 | C08 | C03 | N02 | 0.3° | 0.0° |
| C14 | C12 | N02 | O13 | 179.6° | 180.0° |
| C12 | C14 | C15 | C19 | 179.9° | 179.7° |
| C12 | C14 | C15 | C16 | 180.0° | 180.0° |
| C12 | C14 | C19 | C18 | 179.9° | 179.7° |
| C12 | C14 | C15 | H8 | 0.1° | 0.1° |
| C12 | C14 | C19 | H9 | 0.1° | 0.0° |
| C14 | C12 | N02 | C03 | 179.6° | 173.4° |
| N02 | C12 | C14 | C15 | 116.8° | 170.6° |
| N02 | C12 | C14 | C19 | 63.1° | 9.7° |
| C12 | N02 | C01 | H1 | 40.6° | 61.8° |
| C12 | N02 | C01 | H2 | 80.7° | 61.7° |
| O13 | C12 | C14 | C15 | 62.7° | 9.4° |
| O13 | C12 | C14 | C19 | 117.3° | 170.3° |
| O13 | C12 | N02 | C03 | 0.9° | 6.6° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | CL22 | 180.0° | 180.0° |
| C15 | C14 | C19 | C18 | 0.0° | 0.6° |
| C15 | C14 | C19 | H9 | 180.0° | 179.7° |
| C19 | C14 | C15 | C16 | 0.0° | 0.3° |
| C14 | C19 | C18 | C17 | 0.0° | 0.6° |
| C14 | C19 | C18 | H9 | 180.0° | 179.7° |
| C14 | C19 | C18 | CL20 | 179.9° | 179.7° |
| C19 | C14 | C15 | H8 | 180.0° | 179.8° |
| C15 | C16 | C17 | CL22 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | O21 | 179.9° | 180.0° |
| C16 | C17 | C18 | O21 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C16 | C17 | C18 | CL20 | 179.9° | 180.0° |
| C17 | C16 | C15 | H8 | 180.0° | 179.9° |
| C16 | C17 | O21 | H11 | 180.0° | 90.0° |
| CL22 | C16 | C17 | C18 | 180.0° | 180.0° |
| CL22 | C16 | C17 | O21 | 0.1° | 0.0° |
| CL22 | C16 | C15 | H8 | 0.0° | 0.1° |
| C17 | C18 | C19 | CL20 | 179.9° | 179.7° |
| C17 | C18 | C19 | H9 | 180.0° | 179.7° |
| C18 | C17 | O21 | H11 | 0.1° | 90.0° |
| O21 | C17 | C18 | C19 | 180.0° | 179.7° |
| O21 | C17 | C18 | CL20 | 0.0° | 0.0° |
| CL20 | C18 | C19 | H9 | 0.1° | 0.0° |
| O10 | S09 | C01 | H1 | 104.0° | 132.0° |
| O10 | S09 | C01 | H2 | 17.3° | 8.5° |
| O11 | S09 | C01 | H1 | 25.4° | 8.5° |
| O11 | S09 | C01 | H2 | 146.7° | 132.0° |
| H1 | C01 | N02 | C03 | 139.7° | 118.2° |
| H2 | C01 | N02 | C03 | 99.0° | 118.2° |
| H4 | C04 | C05 | H5 | 0.1° | 0.1° |
| H4 | C04 | C03 | N02 | 0.3° | 0.0° |
| H5 | C05 | C06 | H6 | 0.0° | 0.0° |
| H6 | C06 | C07 | H7 | 0.1° | 0.1° |
