A1DO5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.43Å | |
| N1 | C8 | sing | 1.35Å | 1.37Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| C8 | N2 | sing | 1.35Å | 1.37Å | |
| N2 | C9 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C10 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C11 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C7 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C12 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C1 | C2 | C4 | 109.7° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 107.1° | 109.4° |
| C3 | C2 | C4 | 113.0° | 109.5° |
| C3 | C2 | H4 | 107.2° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.4° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.4° |
| C2 | C4 | C5 | 120.8° | 119.9° |
| C2 | C4 | C14 | 121.3° | 120.0° |
| C4 | C2 | H4 | 107.3° | 109.5° |
| C4 | C5 | C6 | 121.4° | 120.0° |
| C5 | C4 | C14 | 117.8° | 120.2° |
| C4 | C5 | H8 | 119.3° | 120.0° |
| C5 | C6 | C7 | 120.7° | 119.9° |
| C6 | C5 | H8 | 119.3° | 120.0° |
| C5 | C6 | H9 | 119.7° | 120.0° |
| C6 | C7 | N1 | 116.4° | 120.1° |
| C6 | C7 | C13 | 118.6° | 119.9° |
| C7 | C6 | H9 | 119.7° | 120.0° |
| C7 | N1 | C8 | 123.7° | 120.0° |
| N1 | C7 | C13 | 125.0° | 120.1° |
| C7 | N1 | H10 | 118.2° | 120.0° |
| N1 | C8 | O1 | 119.3° | 120.0° |
| N1 | C8 | N2 | 120.0° | 119.9° |
| C8 | N1 | H10 | 118.2° | 120.0° |
| O1 | C8 | N2 | 120.6° | 120.0° |
| C8 | N2 | C9 | 129.0° | 120.9° |
| C8 | N2 | C12 | 118.7° | 121.0° |
| N2 | C9 | C10 | 111.0° | 108.4° |
| C9 | N2 | C12 | 112.3° | 118.1° |
| N2 | C9 | H11 | 109.1° | 109.7° |
| N2 | C9 | H12 | 109.1° | 109.7° |
| C9 | C10 | O2 | 113.7° | 109.2° |
| C10 | C9 | H11 | 109.1° | 109.7° |
| C10 | C9 | H12 | 109.1° | 109.7° |
| C9 | C10 | H13 | 108.4° | 109.5° |
| C9 | C10 | H14 | 108.4° | 109.6° |
| C10 | O2 | C11 | 111.4° | 114.1° |
| O2 | C10 | H13 | 108.4° | 109.5° |
| O2 | C10 | H14 | 108.4° | 109.5° |
| O2 | C11 | C12 | 113.5° | 109.3° |
| O2 | C11 | H15 | 108.5° | 109.5° |
| O2 | C11 | H16 | 108.5° | 109.5° |
| C11 | C12 | N2 | 110.8° | 108.6° |
| C12 | C11 | H15 | 108.5° | 109.6° |
| C12 | C11 | H16 | 108.4° | 109.4° |
| C11 | C12 | H17 | 109.1° | 109.6° |
| C11 | C12 | H18 | 109.1° | 109.5° |
| C7 | C13 | C14 | 119.9° | 119.9° |
| C7 | C13 | H19 | 120.1° | 120.0° |
| C13 | C14 | C4 | 121.6° | 120.1° |
| C14 | C13 | H19 | 120.1° | 120.0° |
| C13 | C14 | H20 | 119.2° | 120.0° |
| C4 | C14 | H20 | 119.2° | 120.0° |
| N2 | C12 | H17 | 109.2° | 109.7° |
| N2 | C12 | H18 | 109.1° | 109.7° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.7° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.6° |
| H17 | C12 | H18 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 124.7° | 120.0° |
| C1 | C2 | C3 | H4 | 117.3° | 120.0° |
| C1 | C2 | C4 | H4 | 116.1° | 120.0° |
| C1 | C2 | C4 | C5 | 113.7° | 120.0° |
| C1 | C2 | C4 | C14 | 62.0° | 60.3° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H6 | 60.0° | 180.0° |
| C1 | C2 | C3 | H7 | 60.0° | 60.0° |
| C3 | C2 | C4 | H4 | 117.9° | 120.0° |
| C3 | C2 | C4 | C5 | 120.3° | 120.0° |
| C3 | C2 | C4 | C14 | 64.0° | 59.7° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 179.9° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H7 | 120.0° | 119.9° |
| C2 | C4 | C5 | C14 | 175.8° | 179.7° |
| C2 | C4 | C5 | C6 | 177.6° | 180.0° |
| C2 | C4 | C14 | C13 | 177.4° | 179.8° |
| C4 | C2 | C1 | H1 | 53.5° | 180.0° |
| C4 | C2 | C1 | H2 | 173.5° | 60.0° |
| C4 | C2 | C1 | H3 | 66.5° | 60.0° |
| C4 | C2 | C3 | H5 | 55.3° | 60.0° |
| C4 | C2 | C3 | H6 | 64.7° | 60.0° |
| C4 | C2 | C3 | H7 | 175.4° | 180.0° |
| C2 | C4 | C5 | H8 | 2.4° | 0.1° |
| C2 | C4 | C14 | H20 | 2.6° | 0.0° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.7° | 0.1° |
| C5 | C4 | C14 | C13 | 1.6° | 0.5° |
| C5 | C4 | C2 | H4 | 2.4° | 0.0° |
| C4 | C5 | C6 | H9 | 179.3° | 180.0° |
| C5 | C4 | C14 | H20 | 178.4° | 179.7° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | N1 | 178.7° | 180.0° |
| C5 | C6 | C7 | C13 | 0.7° | 0.1° |
| C6 | C5 | C4 | C14 | 1.8° | 0.3° |
| C6 | C7 | N1 | C13 | 177.9° | 180.0° |
| C6 | C7 | N1 | C8 | 158.5° | 153.5° |
| C6 | C7 | C13 | C14 | 0.9° | 0.3° |
| C7 | C6 | C5 | H8 | 179.4° | 180.0° |
| C6 | C7 | N1 | H10 | 21.5° | 26.4° |
| C6 | C7 | C13 | H19 | 179.1° | 180.0° |
| C7 | N1 | C8 | H10 | 180.0° | 179.9° |
| C7 | N1 | C8 | O1 | 28.4° | 9.6° |
| C7 | N1 | C8 | N2 | 154.2° | 170.4° |
| N1 | C7 | C13 | C14 | 178.7° | 179.7° |
| N1 | C7 | C6 | H9 | 1.3° | 0.0° |
| N1 | C7 | C13 | H19 | 1.3° | 0.0° |
| N1 | C8 | O1 | N2 | 177.4° | 179.9° |
| N1 | C8 | N2 | C9 | 27.2° | 173.4° |
| C8 | N1 | C7 | C13 | 19.3° | 26.5° |
| N1 | C8 | N2 | C12 | 152.2° | 6.3° |
| O1 | C8 | N2 | C9 | 155.4° | 6.5° |
| O1 | C8 | N2 | C12 | 25.2° | 173.8° |
| O1 | C8 | N1 | H10 | 151.6° | 170.5° |
| C8 | N2 | C9 | C12 | 179.4° | 179.7° |
| C8 | N2 | C9 | C10 | 171.5° | 129.5° |
| C8 | N2 | C12 | C11 | 124.0° | 129.5° |
| N2 | C8 | N1 | H10 | 25.8° | 9.5° |
| C8 | N2 | C9 | H11 | 68.3° | 110.8° |
| C8 | N2 | C9 | H12 | 51.2° | 9.7° |
| C8 | N2 | C12 | H17 | 115.7° | 9.7° |
| C8 | N2 | C12 | H18 | 3.8° | 110.8° |
| N2 | C9 | C10 | H11 | 120.2° | 119.7° |
| N2 | C9 | C10 | H12 | 120.2° | 119.7° |
| N2 | C9 | C10 | O2 | 49.3° | 52.3° |
| C9 | N2 | C12 | C11 | 55.5° | 50.2° |
| N2 | C9 | H11 | H12 | 119.3° | 120.6° |
| N2 | C9 | C10 | H13 | 71.4° | 172.2° |
| N2 | C9 | C10 | H14 | 169.9° | 67.6° |
| C9 | N2 | C12 | H17 | 64.8° | 170.0° |
| C9 | N2 | C12 | H18 | 175.7° | 69.5° |
| C9 | C10 | O2 | H13 | 120.6° | 119.9° |
| C9 | C10 | O2 | H14 | 120.6° | 120.0° |
| C9 | C10 | O2 | C11 | 56.1° | 62.5° |
| C10 | C9 | N2 | C12 | 8.0° | 50.3° |
| C10 | C9 | H11 | H12 | 119.3° | 120.5° |
| C9 | C10 | H13 | H14 | 118.0° | 120.2° |
| C10 | O2 | C11 | C12 | 6.1° | 62.4° |
| O2 | C10 | C9 | H11 | 169.5° | 67.4° |
| O2 | C10 | C9 | H12 | 71.0° | 172.0° |
| O2 | C10 | H13 | H14 | 118.1° | 120.0° |
| C10 | O2 | C11 | H15 | 114.5° | 177.5° |
| C10 | O2 | C11 | H16 | 126.7° | 57.4° |
| O2 | C11 | C12 | H15 | 120.6° | 120.0° |
| O2 | C11 | C12 | H16 | 120.6° | 119.9° |
| O2 | C11 | C12 | N2 | 49.3° | 52.1° |
| C11 | O2 | C10 | H13 | 64.5° | 177.5° |
| C11 | O2 | C10 | H14 | 176.8° | 57.4° |
| O2 | C11 | H15 | H16 | 118.2° | 120.1° |
| O2 | C11 | C12 | H17 | 70.9° | 171.9° |
| O2 | C11 | C12 | H18 | 169.5° | 67.7° |
| C11 | C12 | N2 | H17 | 120.2° | 119.8° |
| C11 | C12 | N2 | H18 | 120.2° | 119.7° |
| C12 | C11 | H15 | H16 | 118.2° | 120.0° |
| C11 | C12 | H17 | H18 | 119.4° | 120.3° |
| C7 | C13 | C14 | H19 | 180.0° | 179.7° |
| C7 | C13 | C14 | C4 | 0.3° | 0.5° |
| C13 | C7 | C6 | H9 | 179.3° | 180.0° |
| C13 | C7 | N1 | H10 | 160.7° | 153.6° |
| C7 | C13 | C14 | H20 | 179.7° | 179.8° |
| C13 | C14 | C4 | H20 | 180.0° | 179.7° |
| C14 | C4 | C2 | H4 | 178.0° | 179.7° |
| C14 | C4 | C5 | H8 | 178.2° | 179.8° |
| C4 | C14 | C13 | H19 | 179.7° | 179.7° |
| C12 | N2 | C9 | H11 | 112.3° | 69.4° |
| C12 | N2 | C9 | H12 | 128.2° | 170.0° |
| N2 | C12 | C11 | H15 | 169.9° | 172.1° |
| N2 | C12 | C11 | H16 | 71.3° | 67.8° |
| N2 | C12 | H17 | H18 | 119.4° | 120.5° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 62.6° | 60.0° |
| H2 | C1 | C2 | H4 | 57.3° | 60.0° |
| H3 | C1 | C2 | H4 | 177.3° | 180.0° |
| H4 | C2 | C3 | H5 | 62.7° | 180.0° |
| H4 | C2 | C3 | H6 | 177.3° | 60.0° |
| H4 | C2 | C3 | H7 | 57.4° | 60.0° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
| H8 | C5 | C6 | H9 | 0.7° | 0.1° |
| H11 | C9 | C10 | H13 | 48.8° | 52.5° |
| H11 | C9 | C10 | H14 | 69.9° | 172.7° |
| H12 | C9 | C10 | H13 | 168.4° | 68.0° |
| H12 | C9 | C10 | H14 | 49.7° | 52.1° |
| H15 | C11 | C12 | H17 | 49.7° | 68.1° |
| H15 | C11 | C12 | H18 | 69.9° | 52.3° |
| H16 | C11 | C12 | H17 | 168.5° | 52.0° |
| H16 | C11 | C12 | H18 | 48.9° | 172.4° |
| H19 | C13 | C14 | H20 | 0.3° | 0.0° |
