A1IS6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.26Å | |
| C2 | O3 | doub | 1.22Å | 1.25Å | |
| C2 | C4 | sing | 1.47Å | 1.49Å | |
| C4 | N5 | sing | 1.38Å | 1.38Å | Aromatic |
| N5 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | CL10 | sing | 1.74Å | 1.74Å | |
| C9 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.47Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C13 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 125.8° | 120.0° |
| O1 | C2 | C4 | 117.0° | 120.1° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| O3 | C2 | C4 | 117.2° | 120.0° |
| C2 | C4 | N5 | 119.0° | 125.5° |
| C2 | C4 | C13 | 132.1° | 125.6° |
| C4 | N5 | C6 | 110.0° | 110.1° |
| N5 | C4 | C13 | 108.9° | 108.9° |
| C4 | N5 | H5 | 125.0° | 124.9° |
| N5 | C6 | C7 | 130.5° | 132.8° |
| N5 | C6 | C12 | 107.8° | 108.0° |
| C6 | N5 | H5 | 125.0° | 124.9° |
| C6 | C7 | C8 | 118.9° | 119.9° |
| C7 | C6 | C12 | 121.6° | 119.2° |
| C6 | C7 | H7 | 120.6° | 120.0° |
| C7 | C8 | C9 | 119.5° | 120.7° |
| C8 | C7 | H7 | 120.5° | 120.1° |
| C7 | C8 | H8 | 120.2° | 119.7° |
| C8 | C9 | CL10 | 119.1° | 119.7° |
| C8 | C9 | C11 | 122.1° | 120.5° |
| C9 | C8 | H8 | 120.3° | 119.7° |
| CL10 | C9 | C11 | 118.7° | 119.8° |
| C9 | C11 | C12 | 119.0° | 119.8° |
| C9 | C11 | H11 | 120.5° | 120.1° |
| C11 | C12 | C13 | 133.9° | 133.6° |
| C11 | C12 | C6 | 118.9° | 120.0° |
| C12 | C11 | H11 | 120.5° | 120.0° |
| C12 | C13 | C14 | 125.8° | 126.8° |
| C13 | C12 | C6 | 107.1° | 106.4° |
| C12 | C13 | C4 | 106.2° | 106.5° |
| C13 | C14 | C15 | 120.5° | 120.1° |
| C14 | C13 | C4 | 128.1° | 126.7° |
| C13 | C14 | C19 | 120.9° | 120.2° |
| C14 | C15 | C16 | 120.5° | 119.8° |
| C15 | C14 | C19 | 118.6° | 119.7° |
| C14 | C15 | H15 | 119.8° | 120.1° |
| C15 | C16 | C17 | 120.3° | 120.2° |
| C16 | C15 | H15 | 119.7° | 120.1° |
| C15 | C16 | H16 | 119.9° | 119.9° |
| C16 | C17 | C18 | 119.8° | 120.3° |
| C16 | C17 | H17 | 120.1° | 119.9° |
| C17 | C16 | H16 | 119.8° | 119.9° |
| C17 | C18 | C19 | 120.3° | 120.2° |
| C18 | C17 | H17 | 120.1° | 119.8° |
| C17 | C18 | H18 | 119.9° | 119.9° |
| C18 | C19 | C14 | 120.5° | 119.9° |
| C19 | C18 | H18 | 119.8° | 119.9° |
| C18 | C19 | H19 | 119.7° | 120.1° |
| C14 | C19 | H19 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 179.1° | 180.0° |
| O1 | C2 | C4 | N5 | 179.8° | 0.1° |
| O1 | C2 | C4 | C13 | 1.4° | 179.7° |
| O3 | C2 | C4 | N5 | 1.0° | 180.0° |
| O3 | C2 | C4 | C13 | 177.8° | 0.3° |
| O3 | C2 | O1 | H1 | 0.0° | 0.0° |
| C2 | C4 | N5 | C13 | 179.1° | 179.7° |
| C2 | C4 | N5 | C6 | 179.0° | 179.7° |
| C2 | C4 | C13 | C12 | 178.9° | 179.7° |
| C2 | C4 | C13 | C14 | 2.2° | 0.3° |
| C2 | C4 | N5 | H5 | 1.0° | 0.3° |
| C4 | C2 | O1 | H1 | 179.2° | 180.0° |
| C4 | N5 | C6 | H5 | 180.0° | 179.9° |
| C4 | N5 | C6 | C7 | 177.4° | 179.9° |
| N5 | C4 | C13 | C12 | 0.0° | 0.0° |
| N5 | C4 | C13 | C14 | 178.9° | 180.0° |
| C4 | N5 | C6 | C12 | 0.1° | 0.0° |
| N5 | C6 | C7 | C12 | 177.2° | 179.9° |
| N5 | C6 | C7 | C8 | 176.7° | 179.9° |
| N5 | C6 | C12 | C11 | 177.3° | 180.0° |
| N5 | C6 | C12 | C13 | 0.1° | 0.0° |
| C6 | N5 | C4 | C13 | 0.1° | 0.0° |
| N5 | C6 | C7 | H7 | 3.3° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C12 | C11 | 0.5° | 0.1° |
| C7 | C6 | C12 | C13 | 177.7° | 179.9° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | N5 | H5 | 2.7° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | CL10 | 177.1° | 180.0° |
| C7 | C8 | C9 | C11 | 0.3° | 0.1° |
| C8 | C7 | C6 | C12 | 0.4° | 0.0° |
| C8 | C9 | CL10 | C11 | 177.5° | 180.0° |
| C8 | C9 | C11 | C12 | 0.3° | 0.0° |
| C9 | C8 | C7 | H7 | 179.9° | 179.9° |
| C8 | C9 | C11 | H11 | 179.7° | 179.9° |
| CL10 | C9 | C11 | C12 | 177.1° | 180.0° |
| CL10 | C9 | C8 | H8 | 2.9° | 0.1° |
| CL10 | C9 | C11 | H11 | 2.9° | 0.1° |
| C9 | C11 | C12 | H11 | 180.0° | 179.9° |
| C9 | C11 | C12 | C13 | 176.4° | 179.9° |
| C9 | C11 | C12 | C6 | 0.1° | 0.1° |
| C11 | C9 | C8 | H8 | 179.7° | 180.0° |
| C11 | C12 | C13 | C6 | 176.6° | 180.0° |
| C11 | C12 | C13 | C14 | 4.4° | 0.0° |
| C11 | C12 | C13 | C4 | 176.6° | 180.0° |
| C12 | C13 | C14 | C4 | 178.7° | 180.0° |
| C12 | C13 | C14 | C15 | 116.6° | 115.0° |
| C12 | C13 | C14 | C19 | 66.9° | 65.0° |
| C13 | C12 | C11 | H11 | 3.6° | 0.1° |
| C13 | C14 | C15 | C19 | 176.6° | 180.0° |
| C13 | C14 | C15 | C16 | 176.4° | 180.0° |
| C13 | C14 | C19 | C18 | 176.4° | 180.0° |
| C14 | C13 | C12 | C6 | 179.0° | 180.0° |
| C13 | C14 | C15 | H15 | 3.6° | 0.3° |
| C13 | C14 | C19 | H19 | 3.6° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C15 | C14 | C19 | C18 | 0.2° | 0.0° |
| C15 | C14 | C13 | C4 | 64.7° | 65.0° |
| C14 | C15 | C16 | H16 | 179.9° | 179.7° |
| C15 | C14 | C19 | H19 | 179.8° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.6° |
| C16 | C15 | C14 | C19 | 0.2° | 0.0° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 179.3° |
| C16 | C17 | C18 | C19 | 0.0° | 0.6° |
| C17 | C16 | C15 | H15 | 179.9° | 179.9° |
| C16 | C17 | C18 | H18 | 180.0° | 179.4° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.1° | 0.3° |
| C18 | C17 | C16 | H16 | 180.0° | 179.4° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| C18 | C19 | C14 | H19 | 180.0° | 179.8° |
| C19 | C18 | C17 | H17 | 180.0° | 179.9° |
| C6 | C12 | C13 | C4 | 0.0° | 0.0° |
| C12 | C6 | C7 | H7 | 179.6° | 180.0° |
| C6 | C12 | C11 | H11 | 179.9° | 179.9° |
| C12 | C6 | N5 | H5 | 179.9° | 179.9° |
| C4 | C13 | C14 | C19 | 111.8° | 115.0° |
| C13 | C4 | N5 | H5 | 179.9° | 180.0° |
| C19 | C14 | C15 | H15 | 179.8° | 179.8° |
| C14 | C19 | C18 | H18 | 179.9° | 179.7° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H17 | C17 | C16 | H16 | 0.0° | 0.1° |
| H17 | C17 | C18 | H18 | 0.0° | 0.1° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
