A1JH9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | O7 | sing | 1.36Å | 1.37Å | |
| O7 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.54Å | 1.50Å | |
| C9 | N10 | sing | 1.47Å | 1.45Å | |
| N10 | C11 | sing | 1.40Å | 1.37Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 117.3° | 117.0° |
| O2 | C1 | H1B | 109.5° | 109.5° |
| O2 | C1 | H1C | 109.5° | 109.4° |
| O2 | C1 | H1A | 109.4° | 109.5° |
| O2 | C3 | C4 | 117.6° | 120.0° |
| O2 | C3 | C12 | 121.7° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.3° |
| C4 | C3 | C12 | 120.7° | 119.9° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | C6 | 119.6° | 120.1° |
| C5 | C4 | H4 | 120.0° | 119.8° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | O7 | 117.7° | 119.6° |
| C5 | C6 | C11 | 120.7° | 119.7° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C6 | O7 | C8 | 115.1° | 117.8° |
| O7 | C6 | C11 | 121.6° | 120.7° |
| O7 | C8 | C9 | 111.8° | 108.7° |
| O7 | C8 | H8B | 108.9° | 110.0° |
| O7 | C8 | H8A | 108.9° | 109.4° |
| C8 | C9 | N10 | 109.5° | 107.2° |
| C9 | C8 | H8B | 108.9° | 109.6° |
| C9 | C8 | H8A | 108.9° | 109.6° |
| C8 | C9 | H9A | 109.5° | 109.9° |
| C8 | C9 | H9B | 109.4° | 109.8° |
| C9 | N10 | C11 | 118.4° | 117.7° |
| N10 | C9 | H9A | 109.5° | 110.0° |
| N10 | C9 | H9B | 109.4° | 110.0° |
| C9 | N10 | H10 | 107.2° | 121.2° |
| N10 | C11 | C12 | 120.4° | 120.1° |
| N10 | C11 | C6 | 120.2° | 119.8° |
| C11 | N10 | H10 | 107.2° | 121.1° |
| C11 | C12 | C3 | 119.5° | 119.9° |
| C12 | C11 | C6 | 119.4° | 120.2° |
| C11 | C12 | H12 | 120.3° | 120.0° |
| C3 | C12 | H12 | 120.3° | 120.1° |
| H8B | C8 | H8A | 109.4° | 109.6° |
| H9A | C9 | H9B | 109.5° | 109.9° |
| H1B | C1 | H1C | 109.5° | 109.4° |
| H1B | C1 | H1A | 109.5° | 109.5° |
| H1C | C1 | H1A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 178.5° | 0.0° |
| C1 | O2 | C3 | C12 | 1.5° | 180.0° |
| O2 | C1 | H1B | H1C | 120.0° | 119.9° |
| O2 | C1 | H1B | H1A | 120.0° | 120.0° |
| O2 | C1 | H1C | H1A | 120.0° | 120.0° |
| O2 | C3 | C4 | C12 | 180.0° | 180.0° |
| O2 | C3 | C4 | C5 | 179.1° | 179.9° |
| O2 | C3 | C12 | C11 | 178.2° | 179.5° |
| O2 | C3 | C4 | H4 | 0.9° | 0.3° |
| O2 | C3 | C12 | H12 | 1.7° | 0.3° |
| C3 | O2 | C1 | H1B | 180.0° | 180.0° |
| C3 | O2 | C1 | H1C | 60.0° | 60.0° |
| C3 | O2 | C1 | H1A | 60.0° | 60.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C4 | C3 | C12 | C11 | 1.8° | 0.5° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C3 | C12 | H12 | 178.2° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | O7 | 177.8° | 179.8° |
| C5 | C4 | C3 | C12 | 0.9° | 0.0° |
| C4 | C5 | C6 | C11 | 0.0° | 0.1° |
| C5 | C6 | O7 | C11 | 177.7° | 179.9° |
| C5 | C6 | O7 | C8 | 162.7° | 159.9° |
| C5 | C6 | C11 | N10 | 179.6° | 179.4° |
| C5 | C6 | C11 | C12 | 0.9° | 0.4° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C6 | O7 | C8 | C9 | 46.1° | 49.5° |
| O7 | C6 | C11 | N10 | 2.0° | 0.8° |
| O7 | C6 | C11 | C12 | 178.5° | 179.8° |
| O7 | C6 | C5 | H5 | 2.2° | 0.3° |
| C6 | O7 | C8 | H8B | 74.3° | 70.5° |
| C6 | O7 | C8 | H8A | 166.4° | 169.1° |
| O7 | C8 | C9 | H8B | 120.4° | 120.3° |
| O7 | C8 | C9 | H8A | 120.4° | 119.5° |
| O7 | C8 | C9 | N10 | 54.7° | 58.7° |
| C8 | O7 | C6 | C11 | 19.5° | 20.3° |
| O7 | C8 | H8B | H8A | 119.0° | 120.3° |
| O7 | C8 | C9 | H9A | 174.7° | 60.9° |
| O7 | C8 | C9 | H9B | 65.3° | 178.1° |
| C8 | C9 | N10 | H9A | 120.0° | 119.4° |
| C8 | C9 | N10 | H9B | 120.0° | 119.4° |
| C8 | C9 | N10 | C11 | 38.6° | 42.9° |
| C9 | C8 | H8B | H8A | 118.9° | 120.3° |
| C8 | C9 | H9A | H9B | 120.0° | 120.9° |
| C8 | C9 | N10 | H10 | 82.7° | 137.2° |
| C9 | N10 | C11 | H10 | 121.3° | 179.9° |
| C9 | N10 | C11 | C12 | 167.5° | 166.2° |
| C9 | N10 | C11 | C6 | 13.0° | 14.8° |
| N10 | C9 | C8 | H8B | 65.7° | 61.6° |
| N10 | C9 | C8 | H8A | 175.1° | 178.1° |
| N10 | C9 | H9A | H9B | 120.0° | 121.3° |
| N10 | C11 | C12 | C6 | 179.5° | 179.0° |
| N10 | C11 | C12 | C3 | 178.8° | 179.7° |
| C11 | N10 | C9 | H9A | 158.6° | 76.5° |
| C11 | N10 | C9 | H9B | 81.4° | 162.3° |
| N10 | C11 | C12 | H12 | 1.2° | 1.1° |
| C11 | C12 | C3 | H12 | 180.0° | 179.2° |
| C12 | C11 | N10 | H10 | 71.2° | 13.7° |
| C3 | C12 | C11 | C6 | 1.7° | 0.7° |
| C12 | C3 | C4 | H4 | 179.1° | 179.7° |
| C11 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C11 | C12 | H12 | 178.3° | 179.9° |
| C6 | C11 | N10 | H10 | 108.3° | 165.3° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H8B | C8 | C9 | H9A | 54.4° | 178.9° |
| H8B | C8 | C9 | H9B | 174.3° | 57.9° |
| H8A | C8 | C9 | H9A | 64.9° | 58.6° |
| H8A | C8 | C9 | H9B | 55.1° | 62.4° |
| H9A | C9 | N10 | H10 | 37.4° | 103.4° |
| H9B | C9 | N10 | H10 | 157.4° | 17.8° |
| H1B | C1 | H1C | H1A | 120.0° | 120.0° |
