A1IO9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | N5 | sing | 1.47Å | 1.49Å | |
| C2 | C3A | sing | 1.53Å | 1.54Å | |
| N5 | C5A | sing | 1.47Å | 1.48Å | |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C3A | O3A | sing | 1.43Å | 1.42Å | |
| C3A | C4A | sing | 1.53Å | 1.53Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C5A | C4A | sing | 1.53Å | 1.53Å | |
| C5A | C6A | sing | 1.53Å | 1.54Å | |
| C5A | C13 | sing | 1.53Å | 1.54Å | |
| O6A | C6A | sing | 1.43Å | 1.44Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| C4A | O4A | sing | 1.43Å | 1.42Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | H4 | sing | 0.97Å | 0.95Å | |
| C3A | H5 | sing | 1.09Å | 1.10Å | |
| O3A | H6 | sing | 0.97Å | 0.95Å | |
| C4A | H7 | sing | 1.09Å | 1.10Å | |
| O4A | H8 | sing | 0.97Å | 0.95Å | |
| N5 | H9 | sing | 1.01Å | 1.00Å | |
| C6A | H11 | sing | 1.09Å | 1.10Å | |
| C6A | H12 | sing | 1.09Å | 1.10Å | |
| O6A | H13 | sing | 0.97Å | 0.95Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | C1 | 106.5° | 109.5° |
| O2 | C2 | C3A | 111.9° | 109.5° |
| O2 | C2 | H3 | 109.7° | 109.5° |
| C2 | O2 | H4 | 109.5° | 114.0° |
| C2 | C1 | N5 | 111.1° | 109.5° |
| C1 | C2 | C3A | 112.3° | 109.3° |
| C2 | C1 | H1 | 109.1° | 109.4° |
| C2 | C1 | H2 | 109.0° | 109.4° |
| C1 | C2 | H3 | 108.3° | 109.6° |
| C1 | N5 | C5A | 116.9° | 111.2° |
| N5 | C1 | H1 | 109.0° | 109.5° |
| N5 | C1 | H2 | 109.1° | 109.5° |
| C1 | N5 | H9 | 107.5° | 111.0° |
| C2 | C3A | O3A | 111.9° | 109.6° |
| C2 | C3A | C4A | 110.4° | 109.2° |
| C3A | C2 | H3 | 108.0° | 109.5° |
| C2 | C3A | H5 | 107.7° | 109.5° |
| N5 | C5A | C4A | 108.2° | 109.5° |
| N5 | C5A | C6A | 108.4° | 109.5° |
| N5 | C5A | C13 | 110.2° | 109.5° |
| C5A | N5 | H9 | 107.6° | 111.0° |
| C20 | C19 | C18 | 120.6° | 120.0° |
| C19 | C20 | C15 | 120.5° | 120.0° |
| C20 | C19 | H23 | 119.7° | 120.0° |
| C19 | C20 | H24 | 119.7° | 120.0° |
| C19 | C18 | C17 | 119.0° | 120.0° |
| C19 | C18 | H22 | 120.5° | 120.0° |
| C18 | C19 | H23 | 119.7° | 120.0° |
| C20 | C15 | C14 | 121.2° | 120.0° |
| C20 | C15 | C16 | 118.7° | 120.1° |
| C15 | C20 | H24 | 119.7° | 120.0° |
| O3A | C3A | C4A | 109.7° | 109.5° |
| O3A | C3A | H5 | 109.2° | 109.5° |
| C3A | O3A | H6 | 109.5° | 114.0° |
| C3A | C4A | C5A | 112.5° | 109.3° |
| C3A | C4A | O4A | 110.1° | 109.5° |
| C4A | C3A | H5 | 107.8° | 109.5° |
| C3A | C4A | H7 | 107.5° | 109.5° |
| C18 | C17 | C16 | 120.8° | 120.0° |
| C18 | C17 | H21 | 119.6° | 120.0° |
| C17 | C18 | H22 | 120.5° | 120.0° |
| C4A | C5A | C6A | 110.4° | 109.4° |
| C4A | C5A | C13 | 110.1° | 109.5° |
| C5A | C4A | O4A | 110.3° | 109.5° |
| C5A | C4A | H7 | 107.5° | 109.6° |
| C6A | C5A | C13 | 109.6° | 109.4° |
| C5A | C6A | O6A | 112.9° | 109.5° |
| C5A | C6A | H11 | 108.6° | 109.5° |
| C5A | C6A | H12 | 108.6° | 109.4° |
| C5A | C13 | C12 | 116.1° | 109.4° |
| C5A | C13 | H14 | 107.8° | 109.4° |
| C5A | C13 | H15 | 107.8° | 109.5° |
| O6A | C6A | H11 | 108.6° | 109.5° |
| O6A | C6A | H12 | 108.6° | 109.4° |
| C6A | O6A | H13 | 109.5° | 114.0° |
| C13 | C12 | C14 | 112.2° | 109.5° |
| C12 | C13 | H14 | 107.8° | 109.5° |
| C12 | C13 | H15 | 107.8° | 109.5° |
| C13 | C12 | H16 | 108.8° | 109.5° |
| C13 | C12 | H17 | 108.8° | 109.5° |
| C12 | C14 | C15 | 111.8° | 109.5° |
| C14 | C12 | H16 | 108.8° | 109.5° |
| C14 | C12 | H17 | 108.8° | 109.4° |
| C12 | C14 | H18 | 108.9° | 109.5° |
| C12 | C14 | H19 | 108.9° | 109.4° |
| O4A | C4A | H7 | 108.8° | 109.5° |
| C4A | O4A | H8 | 109.5° | 114.0° |
| C14 | C15 | C16 | 120.1° | 120.0° |
| C15 | C14 | H18 | 108.9° | 109.5° |
| C15 | C14 | H19 | 108.9° | 109.5° |
| C15 | C16 | C17 | 120.4° | 119.9° |
| C15 | C16 | H20 | 119.8° | 120.0° |
| C17 | C16 | H20 | 119.8° | 120.0° |
| C16 | C17 | H21 | 119.6° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H11 | C6A | H12 | 109.5° | 109.4° |
| H14 | C13 | H15 | 109.4° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | C1 | C3A | 122.9° | 119.9° |
| O2 | C2 | C1 | H3 | 117.9° | 120.1° |
| O2 | C2 | C1 | N5 | 172.1° | 179.1° |
| O2 | C2 | C3A | H3 | 120.8° | 120.0° |
| O2 | C2 | C3A | O3A | 65.7° | 62.5° |
| O2 | C2 | C3A | C4A | 171.7° | 177.6° |
| O2 | C2 | C1 | H1 | 67.7° | 60.9° |
| O2 | C2 | C1 | H2 | 51.8° | 59.1° |
| O2 | C2 | C3A | H5 | 54.3° | 57.7° |
| C2 | C1 | N5 | H1 | 120.2° | 120.0° |
| C2 | C1 | N5 | H2 | 120.2° | 120.0° |
| C1 | C2 | C3A | H3 | 119.4° | 120.0° |
| C2 | C1 | N5 | C5A | 52.7° | 61.8° |
| C1 | C2 | C3A | O3A | 174.5° | 177.6° |
| C1 | C2 | C3A | C4A | 51.9° | 57.6° |
| C2 | C1 | H1 | H2 | 119.2° | 120.0° |
| C1 | C2 | O2 | H4 | 180.0° | 60.0° |
| C1 | C2 | C3A | H5 | 65.5° | 62.3° |
| C2 | C1 | N5 | H9 | 68.4° | 62.3° |
| N5 | C1 | C2 | C3A | 49.2° | 59.2° |
| C1 | N5 | C5A | H9 | 121.1° | 124.1° |
| C1 | N5 | C5A | C4A | 55.0° | 61.8° |
| C1 | N5 | C5A | C6A | 174.7° | 178.2° |
| C1 | N5 | C5A | C13 | 65.4° | 58.3° |
| N5 | C1 | H1 | H2 | 119.3° | 120.0° |
| N5 | C1 | C2 | H3 | 70.1° | 60.8° |
| C2 | C3A | O3A | C4A | 122.9° | 119.7° |
| C2 | C3A | O3A | H5 | 119.1° | 120.1° |
| C2 | C3A | C4A | H5 | 117.4° | 119.9° |
| C2 | C3A | C4A | C5A | 56.0° | 57.6° |
| C2 | C3A | C4A | O4A | 179.3° | 177.6° |
| C3A | C2 | C1 | H1 | 169.4° | 179.2° |
| C3A | C2 | C1 | H2 | 71.1° | 60.8° |
| C3A | C2 | O2 | H4 | 56.9° | 179.8° |
| C2 | C3A | O3A | H6 | 180.0° | 60.0° |
| C2 | C3A | C4A | H7 | 62.2° | 62.4° |
| N5 | C5A | C4A | C3A | 55.7° | 59.2° |
| N5 | C5A | C4A | C6A | 118.5° | 120.1° |
| N5 | C5A | C4A | C13 | 120.4° | 120.1° |
| N5 | C5A | C6A | C13 | 120.3° | 120.0° |
| N5 | C5A | C6A | O6A | 56.4° | 53.4° |
| N5 | C5A | C13 | C12 | 51.3° | 54.3° |
| N5 | C5A | C4A | O4A | 179.0° | 179.1° |
| C5A | N5 | C1 | H1 | 172.9° | 178.2° |
| C5A | N5 | C1 | H2 | 67.6° | 58.2° |
| N5 | C5A | C4A | H7 | 62.5° | 60.8° |
| N5 | C5A | C6A | H11 | 64.1° | 173.5° |
| N5 | C5A | C6A | H12 | 177.0° | 66.5° |
| N5 | C5A | C13 | H14 | 69.7° | 65.7° |
| N5 | C5A | C13 | H15 | 172.3° | 174.3° |
| C20 | C19 | C18 | H23 | 180.0° | 179.5° |
| C19 | C20 | C15 | H24 | 180.0° | 179.4° |
| C20 | C19 | C18 | C17 | 2.0° | 0.2° |
| C19 | C20 | C15 | C14 | 179.5° | 179.7° |
| C19 | C20 | C15 | C16 | 0.9° | 0.6° |
| C20 | C19 | C18 | H22 | 178.0° | 179.7° |
| C18 | C19 | C20 | C15 | 1.3° | 0.6° |
| C19 | C18 | C17 | H22 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 2.5° | 0.0° |
| C19 | C18 | C17 | H21 | 177.5° | 180.0° |
| C18 | C19 | C20 | H24 | 178.7° | 180.0° |
| C20 | C15 | C14 | C12 | 49.4° | 90.3° |
| C20 | C15 | C14 | C16 | 178.6° | 179.7° |
| C20 | C15 | C16 | C17 | 1.3° | 0.3° |
| C20 | C15 | C14 | H18 | 70.9° | 149.7° |
| C20 | C15 | C14 | H19 | 169.8° | 29.7° |
| C20 | C15 | C16 | H20 | 178.7° | 179.7° |
| C15 | C20 | C19 | H23 | 178.7° | 180.0° |
| O3A | C3A | C4A | H5 | 118.8° | 120.2° |
| O3A | C3A | C4A | C5A | 179.8° | 177.6° |
| O3A | C3A | C4A | O4A | 56.8° | 62.5° |
| O3A | C3A | C2 | H3 | 55.1° | 57.6° |
| O3A | C3A | C4A | H7 | 61.6° | 57.6° |
| C3A | C4A | C5A | O4A | 123.3° | 120.0° |
| C3A | C4A | C5A | H7 | 118.2° | 119.9° |
| C3A | C4A | C5A | C6A | 174.2° | 179.2° |
| C3A | C4A | C5A | C13 | 64.7° | 60.9° |
| C3A | C4A | O4A | H7 | 117.6° | 120.0° |
| C4A | C3A | C2 | H3 | 67.4° | 62.4° |
| C4A | C3A | O3A | H6 | 57.0° | 179.7° |
| C3A | C4A | O4A | H8 | 180.0° | 59.9° |
| C18 | C17 | C16 | C15 | 2.1° | 0.0° |
| C18 | C17 | C16 | H21 | 180.0° | 180.0° |
| C18 | C17 | C16 | H20 | 177.9° | 180.0° |
| C17 | C18 | C19 | H23 | 177.9° | 179.7° |
| C4A | C5A | C6A | C13 | 121.4° | 119.9° |
| C4A | C5A | C6A | O6A | 61.9° | 173.5° |
| C4A | C5A | C13 | C12 | 170.5° | 174.3° |
| C5A | C4A | O4A | H7 | 117.7° | 120.1° |
| C5A | C4A | C3A | H5 | 61.4° | 62.3° |
| C5A | C4A | O4A | H8 | 55.3° | 179.8° |
| C4A | C5A | N5 | H9 | 66.1° | 62.4° |
| C4A | C5A | C6A | H11 | 177.6° | 66.4° |
| C4A | C5A | C6A | H12 | 58.7° | 53.5° |
| C4A | C5A | C13 | H14 | 49.5° | 54.3° |
| C4A | C5A | C13 | H15 | 68.5° | 65.6° |
| C5A | C6A | O6A | H11 | 120.5° | 120.1° |
| C5A | C6A | O6A | H12 | 120.5° | 119.9° |
| C6A | C5A | C13 | C12 | 67.9° | 65.8° |
| C6A | C5A | C4A | O4A | 62.5° | 60.8° |
| C6A | C5A | C4A | H7 | 56.0° | 59.3° |
| C6A | C5A | N5 | H9 | 53.7° | 57.6° |
| C5A | C6A | H11 | H12 | 118.4° | 120.0° |
| C5A | C6A | O6A | H13 | 180.0° | 180.0° |
| C6A | C5A | C13 | H14 | 171.1° | 174.2° |
| C6A | C5A | C13 | H15 | 53.1° | 54.3° |
| C13 | C5A | C6A | O6A | 176.7° | 66.6° |
| C5A | C13 | C12 | H14 | 121.0° | 119.9° |
| C5A | C13 | C12 | H15 | 121.0° | 120.0° |
| C5A | C13 | C12 | C14 | 178.0° | 174.4° |
| C13 | C5A | C4A | O4A | 58.6° | 59.1° |
| C13 | C5A | C4A | H7 | 177.1° | 179.2° |
| C13 | C5A | N5 | H9 | 173.6° | 177.6° |
| C13 | C5A | C6A | H11 | 56.2° | 53.5° |
| C13 | C5A | C6A | H12 | 62.7° | 173.5° |
| C5A | C13 | H14 | H15 | 117.0° | 120.0° |
| C5A | C13 | C12 | H16 | 61.5° | 65.6° |
| C5A | C13 | C12 | H17 | 57.6° | 54.4° |
| O6A | C6A | H11 | H12 | 118.4° | 120.0° |
| C13 | C12 | C14 | H16 | 120.4° | 120.0° |
| C13 | C12 | C14 | H17 | 120.4° | 120.0° |
| C13 | C12 | C14 | C15 | 171.6° | 180.0° |
| C12 | C13 | H14 | H15 | 117.0° | 120.1° |
| C13 | C12 | H16 | H17 | 118.7° | 120.0° |
| C13 | C12 | C14 | H18 | 68.0° | 60.0° |
| C13 | C12 | C14 | H19 | 51.3° | 60.0° |
| C12 | C14 | C15 | H18 | 120.4° | 120.0° |
| C12 | C14 | C15 | H19 | 120.4° | 120.0° |
| C12 | C14 | C15 | C16 | 131.9° | 90.0° |
| C14 | C12 | C13 | H14 | 57.1° | 54.4° |
| C14 | C12 | C13 | H15 | 61.0° | 65.6° |
| C14 | C12 | H16 | H17 | 118.8° | 119.9° |
| C12 | C14 | H18 | H19 | 118.9° | 119.9° |
| O4A | C4A | C3A | H5 | 62.0° | 57.7° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C14 | C12 | H16 | 51.2° | 60.0° |
| C15 | C14 | C12 | H17 | 68.0° | 60.0° |
| C15 | C14 | H18 | H19 | 118.9° | 120.0° |
| C14 | C15 | C16 | H20 | 0.1° | 0.0° |
| C14 | C15 | C20 | H24 | 0.5° | 0.3° |
| C15 | C16 | C17 | H20 | 180.0° | 180.0° |
| C16 | C15 | C14 | H18 | 107.7° | 30.0° |
| C16 | C15 | C14 | H19 | 11.6° | 150.0° |
| C15 | C16 | C17 | H21 | 177.9° | 180.0° |
| C16 | C15 | C20 | H24 | 179.1° | 180.0° |
| C16 | C17 | C18 | H22 | 177.5° | 180.0° |
| H1 | C1 | C2 | H3 | 50.2° | 59.2° |
| H1 | C1 | N5 | H9 | 51.8° | 57.6° |
| H2 | C1 | C2 | H3 | 169.7° | 179.3° |
| H2 | C1 | N5 | H9 | 171.3° | 177.7° |
| H3 | C2 | O2 | H4 | 63.0° | 60.1° |
| H3 | C2 | C3A | H5 | 175.1° | 177.7° |
| H5 | C3A | O3A | H6 | 60.9° | 60.2° |
| H5 | C3A | C4A | H7 | 179.6° | 177.7° |
| H7 | C4A | O4A | H8 | 62.4° | 60.1° |
| H11 | C6A | O6A | H13 | 59.5° | 59.9° |
| H12 | C6A | O6A | H13 | 59.4° | 60.0° |
| H14 | C13 | C12 | H16 | 177.5° | 174.5° |
| H14 | C13 | C12 | H17 | 63.3° | 65.6° |
| H15 | C13 | C12 | H16 | 59.5° | 54.4° |
| H15 | C13 | C12 | H17 | 178.6° | 174.4° |
| H16 | C12 | C14 | H18 | 171.6° | 180.0° |
| H16 | C12 | C14 | H19 | 69.1° | 60.1° |
| H17 | C12 | C14 | H18 | 52.4° | 60.1° |
| H17 | C12 | C14 | H19 | 171.7° | 180.0° |
| H20 | C16 | C17 | H21 | 2.1° | 0.0° |
| H21 | C17 | C18 | H22 | 2.4° | 0.0° |
| H22 | C18 | C19 | H23 | 2.1° | 0.3° |
| H23 | C19 | C20 | H24 | 1.3° | 0.6° |
