A1DO9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | O1 | sing | 1.34Å | 1.37Å | Aromatic |
| O1 | C3 | sing | 1.34Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.34Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | O2 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.40Å | |
| N1 | C7 | sing | 1.46Å | 1.48Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C5 | doub | 1.36Å | 1.36Å | Aromatic |
| N1 | C14 | sing | 1.40Å | 1.42Å | |
| C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 116.0° | 125.8° |
| C1 | C2 | C5 | 134.9° | 125.9° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | O1 | C3 | 107.4° | 110.9° |
| O1 | C2 | C5 | 109.1° | 108.4° |
| O1 | C3 | C4 | 109.8° | 109.1° |
| O1 | C3 | H4 | 125.1° | 125.5° |
| C3 | C4 | C5 | 107.1° | 105.9° |
| C4 | C3 | H4 | 125.1° | 125.4° |
| C3 | C4 | H5 | 126.4° | 127.0° |
| C4 | C5 | C6 | 127.1° | 127.2° |
| C4 | C5 | C2 | 106.6° | 105.7° |
| C5 | C4 | H5 | 126.4° | 127.1° |
| C5 | C6 | O2 | 118.8° | 120.0° |
| C5 | C6 | N1 | 119.5° | 120.0° |
| C6 | C5 | C2 | 126.3° | 127.2° |
| O2 | C6 | N1 | 121.6° | 120.1° |
| C6 | N1 | C7 | 127.0° | 125.0° |
| C6 | N1 | C14 | 124.8° | 124.9° |
| N1 | C7 | C8 | 103.1° | 105.2° |
| C7 | N1 | C14 | 107.8° | 110.1° |
| N1 | C7 | H6 | 111.0° | 110.3° |
| N1 | C7 | H7 | 111.0° | 110.4° |
| C7 | C8 | C9 | 102.7° | 104.6° |
| C8 | C7 | H6 | 111.0° | 110.3° |
| C8 | C7 | H7 | 111.0° | 110.3° |
| C7 | C8 | H8 | 111.1° | 110.5° |
| C7 | C8 | H9 | 111.1° | 110.4° |
| C8 | C9 | C10 | 130.5° | 131.0° |
| C8 | C9 | C14 | 109.6° | 108.6° |
| C9 | C8 | H8 | 111.1° | 110.4° |
| C9 | C8 | H9 | 111.1° | 110.4° |
| C9 | C10 | C11 | 119.0° | 120.1° |
| C10 | C9 | C14 | 119.9° | 120.5° |
| C9 | C10 | H10 | 120.5° | 119.9° |
| C10 | C11 | C12 | 120.5° | 119.8° |
| C11 | C10 | H10 | 120.5° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.1° |
| C11 | C12 | C13 | 121.2° | 120.2° |
| C12 | C11 | H11 | 119.7° | 120.1° |
| C11 | C12 | H12 | 119.4° | 119.9° |
| C12 | C13 | C14 | 117.6° | 120.3° |
| C13 | C12 | H12 | 119.4° | 119.9° |
| C12 | C13 | H13 | 121.2° | 119.8° |
| C13 | C14 | N1 | 129.2° | 129.4° |
| C13 | C14 | C9 | 121.8° | 119.0° |
| C14 | C13 | H13 | 121.2° | 119.9° |
| N1 | C14 | C9 | 108.8° | 111.6° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H6 | C7 | H7 | 109.5° | 110.3° |
| H8 | C8 | H9 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | C5 | 179.9° | 179.7° |
| C1 | C2 | O1 | C3 | 179.8° | 180.0° |
| C1 | C2 | C5 | C4 | 179.6° | 179.9° |
| C1 | C2 | C5 | C6 | 0.1° | 0.1° |
| C2 | C1 | H1 | H2 | 120.1° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | O1 | C3 | C4 | 0.2° | 0.0° |
| O1 | C2 | C5 | C4 | 0.2° | 0.4° |
| O1 | C2 | C5 | C6 | 179.8° | 179.8° |
| O1 | C2 | C1 | H1 | 0.0° | 0.1° |
| O1 | C2 | C1 | H2 | 120.0° | 120.1° |
| O1 | C2 | C1 | H3 | 120.0° | 120.0° |
| C2 | O1 | C3 | H4 | 179.9° | 180.0° |
| O1 | C3 | C4 | H4 | 180.0° | 180.0° |
| O1 | C3 | C4 | C5 | 0.3° | 0.2° |
| C3 | O1 | C2 | C5 | 0.0° | 0.3° |
| O1 | C3 | C4 | H5 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 179.9° | 179.8° |
| C3 | C4 | C5 | C2 | 0.3° | 0.4° |
| C4 | C5 | C6 | C2 | 179.5° | 179.8° |
| C4 | C5 | C6 | O2 | 154.8° | 174.3° |
| C4 | C5 | C6 | N1 | 29.7° | 5.6° |
| C5 | C4 | C3 | H4 | 179.7° | 179.8° |
| C5 | C6 | O2 | N1 | 175.4° | 180.0° |
| C5 | C6 | N1 | C7 | 1.6° | 5.0° |
| C5 | C6 | N1 | C14 | 170.8° | 175.4° |
| C6 | C5 | C4 | H5 | 0.1° | 0.1° |
| O2 | C6 | N1 | C7 | 176.9° | 175.0° |
| O2 | C6 | C5 | C2 | 25.7° | 5.9° |
| O2 | C6 | N1 | C14 | 4.5° | 4.6° |
| C6 | N1 | C7 | C14 | 173.5° | 179.7° |
| C6 | N1 | C7 | C8 | 145.2° | 180.0° |
| C6 | N1 | C14 | C13 | 21.2° | 0.8° |
| N1 | C6 | C5 | C2 | 149.8° | 174.2° |
| C6 | N1 | C14 | C9 | 153.7° | 179.8° |
| C6 | N1 | C7 | H6 | 26.3° | 61.1° |
| C6 | N1 | C7 | H7 | 95.8° | 61.0° |
| N1 | C7 | C8 | H6 | 119.0° | 118.9° |
| N1 | C7 | C8 | H7 | 119.0° | 119.0° |
| N1 | C7 | C8 | C9 | 25.2° | 0.0° |
| C7 | N1 | C14 | C13 | 165.1° | 179.5° |
| C7 | N1 | C14 | C9 | 20.0° | 0.5° |
| N1 | C7 | H6 | H7 | 123.0° | 122.1° |
| N1 | C7 | C8 | H8 | 93.7° | 118.8° |
| N1 | C7 | C8 | H9 | 144.1° | 118.8° |
| C7 | C8 | C9 | H8 | 118.9° | 118.8° |
| C7 | C8 | C9 | H9 | 118.9° | 118.8° |
| C7 | C8 | C9 | C10 | 165.0° | 179.9° |
| C8 | C7 | N1 | C14 | 28.2° | 0.3° |
| C7 | C8 | C9 | C14 | 14.5° | 0.3° |
| C8 | C7 | H6 | H7 | 122.9° | 122.1° |
| C7 | C8 | H8 | H9 | 123.1° | 122.4° |
| C8 | C9 | C10 | C14 | 179.5° | 179.6° |
| C8 | C9 | C10 | C11 | 179.8° | 179.9° |
| C8 | C9 | C14 | C13 | 178.1° | 179.6° |
| C8 | C9 | C14 | N1 | 2.8° | 0.5° |
| C9 | C8 | C7 | H6 | 144.2° | 118.9° |
| C9 | C8 | C7 | H7 | 93.8° | 119.0° |
| C9 | C8 | H8 | H9 | 123.1° | 122.4° |
| C8 | C9 | C10 | H10 | 0.2° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.6° | 0.1° |
| C10 | C9 | C14 | C13 | 2.3° | 0.7° |
| C10 | C9 | C14 | N1 | 177.7° | 179.8° |
| C10 | C9 | C8 | H8 | 76.1° | 61.2° |
| C10 | C9 | C8 | H9 | 46.1° | 61.2° |
| C9 | C10 | C11 | H11 | 179.5° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C9 | C14 | 0.7° | 0.4° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.2° | 0.3° |
| C12 | C11 | C10 | H10 | 179.4° | 180.0° |
| C11 | C12 | C13 | H13 | 178.8° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | N1 | 176.8° | 179.6° |
| C12 | C13 | C14 | C9 | 2.5° | 0.6° |
| C13 | C12 | C11 | H11 | 179.7° | 180.0° |
| C13 | C14 | N1 | C9 | 174.9° | 179.0° |
| C14 | C13 | C12 | H12 | 178.8° | 179.7° |
| C5 | C2 | C1 | H1 | 179.9° | 179.7° |
| C5 | C2 | C1 | H2 | 59.8° | 60.3° |
| C5 | C2 | C1 | H3 | 60.2° | 59.6° |
| C2 | C5 | C4 | H5 | 179.7° | 179.8° |
| C14 | N1 | C7 | H6 | 147.2° | 119.2° |
| C14 | N1 | C7 | H7 | 90.8° | 118.7° |
| N1 | C14 | C13 | H13 | 3.2° | 0.7° |
| C14 | C9 | C8 | H8 | 104.4° | 119.1° |
| C14 | C9 | C8 | H9 | 133.4° | 118.5° |
| C14 | C9 | C10 | H10 | 179.3° | 179.7° |
| C9 | C14 | C13 | H13 | 177.5° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 0.3° | 0.1° |
| H6 | C7 | C8 | H8 | 25.2° | 0.1° |
| H6 | C7 | C8 | H9 | 96.9° | 122.3° |
| H7 | C7 | C8 | H8 | 147.3° | 122.2° |
| H7 | C7 | C8 | H9 | 25.1° | 0.2° |
| H10 | C10 | C11 | H11 | 0.6° | 0.1° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
| H12 | C12 | C13 | H13 | 1.2° | 0.0° |
