A1JH8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.45Å | 1.45Å | |
| O2 | C3 | sing | 1.34Å | 1.33Å | |
| C3 | O4 | doub | 1.21Å | 1.20Å | |
| C3 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | O10 | sing | 1.36Å | 1.37Å | |
| O10 | C11 | sing | 1.43Å | 1.43Å | |
| C9 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | O14 | sing | 1.36Å | 1.36Å | |
| O14 | C15 | sing | 1.43Å | 1.41Å | |
| C13 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C11 | H11C | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C15 | H15C | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 115.7° | 117.0° |
| O2 | C1 | H1C | 109.5° | 109.4° |
| O2 | C1 | H1B | 109.4° | 109.5° |
| O2 | C1 | H1A | 109.5° | 109.4° |
| O2 | C3 | O4 | 123.1° | 120.0° |
| O2 | C3 | C5 | 111.8° | 120.0° |
| O4 | C3 | C5 | 125.1° | 120.0° |
| C3 | C5 | C6 | 114.0° | 109.5° |
| C3 | C5 | H5A | 108.3° | 109.4° |
| C3 | C5 | H5B | 108.3° | 109.5° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C5 | C6 | C13 | 121.1° | 120.0° |
| C6 | C5 | H5A | 108.4° | 109.5° |
| C6 | C5 | H5B | 108.4° | 109.5° |
| C6 | C7 | C8 | 121.3° | 120.1° |
| C7 | C6 | C13 | 118.1° | 120.0° |
| C6 | C7 | H7 | 119.3° | 119.9° |
| C7 | C8 | C9 | 119.6° | 120.0° |
| C8 | C7 | H7 | 119.3° | 120.0° |
| C7 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | O10 | 124.0° | 120.0° |
| C8 | C9 | C12 | 120.4° | 120.0° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C9 | O10 | C11 | 117.7° | 117.0° |
| O10 | C9 | C12 | 115.6° | 120.0° |
| O10 | C11 | H11A | 109.5° | 109.5° |
| O10 | C11 | H11B | 109.5° | 109.4° |
| O10 | C11 | H11C | 109.4° | 109.5° |
| C9 | C12 | C13 | 119.7° | 119.9° |
| C9 | C12 | H12 | 120.2° | 120.0° |
| C12 | C13 | O14 | 123.3° | 120.1° |
| C12 | C13 | C6 | 120.9° | 119.9° |
| C13 | C12 | H12 | 120.2° | 120.0° |
| C13 | O14 | C15 | 116.6° | 117.0° |
| O14 | C13 | C6 | 115.8° | 120.0° |
| O14 | C15 | H15A | 109.5° | 109.5° |
| O14 | C15 | H15B | 109.5° | 109.5° |
| O14 | C15 | H15C | 109.5° | 109.5° |
| H1C | C1 | H1B | 109.5° | 109.5° |
| H1C | C1 | H1A | 109.5° | 109.5° |
| H1B | C1 | H1A | 109.5° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11C | 109.5° | 109.5° |
| H11B | C11 | H11C | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15C | 109.4° | 109.4° |
| H15B | C15 | H15C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | O4 | 0.4° | 0.0° |
| C1 | O2 | C3 | C5 | 179.4° | 180.0° |
| O2 | C1 | H1C | H1B | 120.0° | 120.0° |
| O2 | C1 | H1C | H1A | 120.0° | 119.9° |
| O2 | C1 | H1B | H1A | 120.0° | 120.0° |
| O2 | C3 | O4 | C5 | 179.8° | 180.0° |
| O2 | C3 | C5 | C6 | 118.0° | 180.0° |
| C3 | O2 | C1 | H1C | 180.0° | 60.1° |
| C3 | O2 | C1 | H1B | 60.0° | 60.0° |
| C3 | O2 | C1 | H1A | 60.0° | 180.0° |
| O2 | C3 | C5 | H5A | 2.7° | 60.0° |
| O2 | C3 | C5 | H5B | 121.4° | 60.0° |
| O4 | C3 | C5 | C6 | 62.2° | 0.0° |
| O4 | C3 | C5 | H5A | 177.1° | 120.0° |
| O4 | C3 | C5 | H5B | 58.5° | 120.0° |
| C3 | C5 | C6 | H5A | 120.7° | 120.0° |
| C3 | C5 | C6 | H5B | 120.6° | 120.0° |
| C3 | C5 | C6 | C7 | 53.8° | 95.0° |
| C3 | C5 | C6 | C13 | 120.5° | 84.7° |
| C3 | C5 | H5A | H5B | 117.9° | 120.0° |
| C5 | C6 | C7 | C13 | 174.5° | 179.7° |
| C5 | C6 | C7 | C8 | 174.0° | 180.0° |
| C5 | C6 | C13 | C12 | 173.9° | 179.9° |
| C5 | C6 | C13 | O14 | 8.3° | 0.0° |
| C6 | C5 | H5A | H5B | 118.0° | 120.0° |
| C5 | C6 | C7 | H7 | 5.9° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C7 | C6 | C13 | C12 | 0.6° | 0.2° |
| C7 | C6 | C13 | O14 | 177.2° | 179.7° |
| C7 | C6 | C5 | H5A | 66.8° | 145.0° |
| C7 | C6 | C5 | H5B | 174.5° | 25.0° |
| C6 | C7 | C8 | H8 | 179.8° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | O10 | 177.7° | 180.0° |
| C7 | C8 | C9 | C12 | 0.1° | 0.3° |
| C8 | C7 | C6 | C13 | 0.5° | 0.3° |
| C8 | C9 | O10 | C12 | 177.8° | 179.7° |
| C8 | C9 | O10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C12 | C13 | 0.1° | 0.3° |
| C8 | C9 | C12 | H12 | 180.0° | 179.8° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| O10 | C9 | C12 | C13 | 178.0° | 179.9° |
| C9 | O10 | C11 | H11A | 180.0° | 60.0° |
| C9 | O10 | C11 | H11B | 60.0° | 180.0° |
| C9 | O10 | C11 | H11C | 60.0° | 60.0° |
| O10 | C9 | C12 | H12 | 2.1° | 0.0° |
| O10 | C9 | C8 | H8 | 2.3° | 0.1° |
| C11 | O10 | C9 | C12 | 177.7° | 179.7° |
| O10 | C11 | H11A | H11B | 120.0° | 119.9° |
| O10 | C11 | H11A | H11C | 120.0° | 120.0° |
| O10 | C11 | H11B | H11C | 120.0° | 120.0° |
| C9 | C12 | C13 | H12 | 180.0° | 179.9° |
| C9 | C12 | C13 | O14 | 177.3° | 180.0° |
| C9 | C12 | C13 | C6 | 0.4° | 0.1° |
| C12 | C9 | C8 | H8 | 179.9° | 179.7° |
| C12 | C13 | O14 | C6 | 177.8° | 179.9° |
| C12 | C13 | O14 | C15 | 6.1° | 0.1° |
| O14 | C13 | C12 | H12 | 2.7° | 0.1° |
| C13 | O14 | C15 | H15A | 180.0° | 60.0° |
| C13 | O14 | C15 | H15B | 60.0° | 180.0° |
| C13 | O14 | C15 | H15C | 60.0° | 60.0° |
| C15 | O14 | C13 | C6 | 176.1° | 180.0° |
| O14 | C15 | H15A | H15B | 120.0° | 120.0° |
| O14 | C15 | H15A | H15C | 120.0° | 120.0° |
| O14 | C15 | H15B | H15C | 120.0° | 120.0° |
| C13 | C6 | C5 | H5A | 118.8° | 35.3° |
| C13 | C6 | C5 | H5B | 0.1° | 155.3° |
| C6 | C13 | C12 | H12 | 179.6° | 180.0° |
| C13 | C6 | C7 | H7 | 179.5° | 179.8° |
| H1C | C1 | H1B | H1A | 120.0° | 120.0° |
| H11A | C11 | H11B | H11C | 120.0° | 120.0° |
| H7 | C7 | C8 | H8 | 0.2° | 0.1° |
| H15A | C15 | H15B | H15C | 120.0° | 120.0° |
