A9O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | N | doub | 1.30Å | 1.31Å | Aromatic |
| C4 | C6 | sing | 1.42Å | 1.41Å | Aromatic |
| N | O | sing | 1.21Å | 1.43Å | Aromatic |
| O | C3 | sing | 1.34Å | 1.35Å | Aromatic |
| C6 | C3 | doub | 1.37Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C7 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C5 | H53C | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N | 118.9° | 126.8° |
| C5 | C4 | C6 | 129.8° | 126.9° |
| C4 | C5 | H51C | 109.5° | 109.4° |
| C4 | C5 | H52C | 109.5° | 109.4° |
| C4 | C5 | H53C | 109.5° | 109.4° |
| N | C4 | C6 | 111.4° | 106.3° |
| C4 | N | O | 105.8° | 111.9° |
| C4 | C6 | C3 | 105.3° | 103.7° |
| C4 | C6 | C7 | 128.4° | 128.2° |
| N | O | C3 | 107.9° | 111.9° |
| O | C3 | C6 | 109.7° | 106.3° |
| O | C3 | C2 | 116.0° | 126.9° |
| C3 | C6 | C7 | 126.3° | 128.2° |
| C6 | C3 | C2 | 134.3° | 126.9° |
| C6 | C7 | C12 | 120.8° | 120.1° |
| C6 | C7 | C8 | 119.8° | 120.1° |
| C3 | C2 | C1 | 113.6° | 109.4° |
| C3 | C2 | H21C | 108.4° | 109.5° |
| C3 | C2 | H22C | 108.4° | 109.5° |
| C1 | C2 | H21C | 108.4° | 109.5° |
| C1 | C2 | H22C | 108.4° | 109.5° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C12 | C7 | C8 | 118.9° | 119.8° |
| C7 | C12 | C11 | 120.8° | 119.9° |
| C7 | C12 | H12 | 119.6° | 120.0° |
| C7 | C8 | C9 | 120.4° | 119.9° |
| C7 | C8 | H8 | 119.8° | 120.1° |
| C12 | C11 | C10 | 120.0° | 120.1° |
| C11 | C12 | H12 | 119.6° | 120.1° |
| C12 | C11 | H11 | 120.0° | 119.9° |
| C11 | C10 | C9 | 119.6° | 120.2° |
| C10 | C11 | H11 | 120.0° | 119.9° |
| C11 | C10 | H10 | 120.2° | 119.9° |
| C10 | C9 | C8 | 120.3° | 120.1° |
| C9 | C10 | H10 | 120.2° | 119.9° |
| C10 | C9 | H9 | 119.9° | 119.9° |
| C9 | C8 | H8 | 119.8° | 120.1° |
| C8 | C9 | H9 | 119.8° | 120.0° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H51C | C5 | H53C | 109.5° | 109.5° |
| H52C | C5 | H53C | 109.4° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.4° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N | C6 | 179.8° | 179.7° |
| C5 | C4 | N | O | 179.7° | 180.0° |
| C5 | C4 | C6 | C3 | 179.9° | 179.9° |
| C5 | C4 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | H51C | H52C | 120.0° | 120.0° |
| C4 | C5 | H51C | H53C | 120.0° | 120.0° |
| C4 | C5 | H52C | H53C | 120.0° | 119.9° |
| C4 | N | O | C3 | 0.3° | 0.0° |
| N | C4 | C6 | C3 | 0.2° | 0.4° |
| N | C4 | C6 | C7 | 179.9° | 179.7° |
| N | C4 | C5 | H51C | 0.0° | 90.0° |
| N | C4 | C5 | H52C | 120.0° | 149.9° |
| N | C4 | C5 | H53C | 120.0° | 30.0° |
| C6 | C4 | N | O | 0.1° | 0.2° |
| C4 | C6 | C3 | O | 0.4° | 0.3° |
| C4 | C6 | C3 | C7 | 179.9° | 179.9° |
| C4 | C6 | C3 | C2 | 179.9° | 179.9° |
| C4 | C6 | C7 | C12 | 125.5° | 65.0° |
| C4 | C6 | C7 | C8 | 62.6° | 115.2° |
| C6 | C4 | C5 | H51C | 179.7° | 90.3° |
| C6 | C4 | C5 | H52C | 60.2° | 29.8° |
| C6 | C4 | C5 | H53C | 59.7° | 149.7° |
| N | O | C3 | C6 | 0.4° | 0.2° |
| N | O | C3 | C2 | 179.8° | 180.0° |
| O | C3 | C6 | C2 | 179.7° | 179.7° |
| O | C3 | C6 | C7 | 179.7° | 179.7° |
| O | C3 | C2 | C1 | 3.0° | 90.0° |
| O | C3 | C2 | H21C | 123.6° | 30.0° |
| O | C3 | C2 | H22C | 117.6° | 150.0° |
| C6 | C3 | C2 | C1 | 176.7° | 90.3° |
| C3 | C6 | C7 | C12 | 54.4° | 114.9° |
| C3 | C6 | C7 | C8 | 117.5° | 64.8° |
| C6 | C3 | C2 | H21C | 56.1° | 149.7° |
| C6 | C3 | C2 | H22C | 62.7° | 29.7° |
| C7 | C6 | C3 | C2 | 0.0° | 0.0° |
| C6 | C7 | C12 | C8 | 172.0° | 179.7° |
| C6 | C7 | C12 | C11 | 172.0° | 180.0° |
| C6 | C7 | C8 | C9 | 172.1° | 179.7° |
| C6 | C7 | C12 | H12 | 8.0° | 0.0° |
| C6 | C7 | C8 | H8 | 7.9° | 0.0° |
| C3 | C2 | C1 | H21C | 120.6° | 120.0° |
| C3 | C2 | C1 | H22C | 120.6° | 120.0° |
| C3 | C2 | H21C | H22C | 118.1° | 120.0° |
| C3 | C2 | C1 | H11C | 180.0° | 60.0° |
| C3 | C2 | C1 | H12C | 60.0° | 180.0° |
| C3 | C2 | C1 | H13C | 60.0° | 60.1° |
| C1 | C2 | H21C | H22C | 118.1° | 120.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.1° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C7 | C12 | C11 | H12 | 180.0° | 180.0° |
| C7 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C7 | C8 | C9 | 0.0° | 0.6° |
| C12 | C7 | C8 | H8 | 180.0° | 179.7° |
| C7 | C12 | C11 | H11 | 180.0° | 180.0° |
| C8 | C7 | C12 | C11 | 0.0° | 0.3° |
| C7 | C8 | C9 | C10 | 0.1° | 0.6° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C8 | C7 | C12 | H12 | 180.0° | 179.7° |
| C7 | C8 | C9 | H9 | 179.9° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C12 | C11 | C10 | H10 | 179.9° | 179.9° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.3° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| C10 | C9 | C8 | H9 | 180.0° | 179.7° |
| C10 | C9 | C8 | H8 | 179.9° | 179.7° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.9° | 179.8° |
| H51C | C5 | H52C | H53C | 120.0° | 120.1° |
| H21C | C2 | C1 | H11C | 59.4° | 60.0° |
| H21C | C2 | C1 | H12C | 179.4° | 60.0° |
| H21C | C2 | C1 | H13C | 60.6° | 180.0° |
| H22C | C2 | C1 | H11C | 59.4° | 180.0° |
| H22C | C2 | C1 | H12C | 60.6° | 60.0° |
| H22C | C2 | C1 | H13C | 179.4° | 59.9° |
| H11C | C1 | H12C | H13C | 120.0° | 119.9° |
| H12 | C12 | C11 | H11 | 0.0° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H11 | C11 | C10 | H10 | 0.1° | 0.1° |
| H10 | C10 | C9 | H9 | 0.1° | 0.1° |
