A1IKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | doub | 1.32Å | 1.35Å | |
| C8 | B1 | sing | 1.56Å | 1.60Å | |
| O1 | B1 | sing | 1.37Å | 1.47Å | |
| O3 | B1 | sing | 1.37Å | 1.47Å | |
| B1 | O2 | sing | 1.37Å | 1.45Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 120.4° | 120.1° |
| C3 | C4 | C5 | 119.3° | 120.3° |
| C4 | C3 | H2 | 119.8° | 119.9° |
| C3 | C4 | H3 | 120.3° | 119.9° |
| C3 | C2 | C1 | 121.6° | 119.9° |
| C3 | C2 | H1 | 119.2° | 120.1° |
| C2 | C3 | H2 | 119.8° | 119.9° |
| C4 | C5 | C6 | 119.2° | 120.2° |
| C5 | C4 | H3 | 120.4° | 119.8° |
| C4 | C5 | H4 | 120.4° | 119.9° |
| C2 | C1 | C6 | 116.4° | 119.7° |
| C2 | C1 | C7 | 121.9° | 120.2° |
| C1 | C2 | H1 | 119.2° | 120.1° |
| C5 | C6 | C1 | 123.0° | 119.8° |
| C6 | C5 | H4 | 120.4° | 119.9° |
| C5 | C6 | H5 | 118.5° | 120.1° |
| C6 | C1 | C7 | 121.6° | 120.1° |
| C1 | C6 | H5 | 118.5° | 120.1° |
| C1 | C7 | C8 | 128.0° | 120.0° |
| C1 | C7 | H6 | 116.0° | 120.0° |
| C7 | C8 | B1 | 129.1° | 120.0° |
| C8 | C7 | H6 | 116.0° | 120.0° |
| C7 | C8 | H7 | 115.5° | 120.0° |
| C8 | B1 | O1 | 110.7° | 109.5° |
| C8 | B1 | O3 | 114.1° | 109.5° |
| C8 | B1 | O2 | 110.6° | 109.4° |
| B1 | C8 | H7 | 115.4° | 120.0° |
| O1 | B1 | O3 | 109.3° | 109.5° |
| O1 | B1 | O2 | 106.9° | 109.5° |
| B1 | O1 | H8 | 109.5° | 114.0° |
| O3 | B1 | O2 | 104.8° | 109.4° |
| B1 | O3 | H10 | 109.5° | 114.0° |
| B1 | O2 | H9 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.7° | 0.0° |
| C3 | C4 | C5 | C6 | 2.2° | 0.2° |
| C4 | C3 | C2 | H1 | 178.3° | 179.9° |
| C3 | C4 | C5 | H4 | 177.8° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 3.5° | 0.2° |
| C3 | C2 | C1 | C7 | 179.7° | 180.0° |
| C2 | C3 | C4 | H3 | 179.0° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 4.3° | 0.5° |
| C5 | C4 | C3 | H2 | 179.0° | 180.0° |
| C4 | C5 | C6 | H5 | 175.8° | 180.0° |
| C2 | C1 | C6 | C5 | 4.8° | 0.5° |
| C2 | C1 | C6 | C7 | 176.2° | 179.7° |
| C2 | C1 | C7 | C8 | 176.6° | 180.0° |
| C1 | C2 | C3 | H2 | 178.3° | 180.0° |
| C2 | C1 | C6 | H5 | 175.3° | 180.0° |
| C2 | C1 | C7 | H6 | 3.4° | 0.0° |
| C5 | C6 | C1 | H5 | 180.0° | 179.5° |
| C5 | C6 | C1 | C7 | 179.0° | 179.8° |
| C6 | C5 | C4 | H3 | 177.8° | 179.7° |
| C6 | C1 | C7 | C8 | 0.6° | 0.3° |
| C6 | C1 | C2 | H1 | 176.6° | 179.8° |
| C1 | C6 | C5 | H4 | 175.7° | 179.7° |
| C6 | C1 | C7 | H6 | 179.4° | 179.7° |
| C1 | C7 | C8 | H6 | 180.0° | 180.0° |
| C1 | C7 | C8 | B1 | 174.7° | 180.0° |
| C7 | C1 | C2 | H1 | 0.4° | 0.0° |
| C7 | C1 | C6 | H5 | 1.0° | 0.2° |
| C1 | C7 | C8 | H7 | 5.3° | 0.1° |
| C7 | C8 | B1 | H7 | 180.0° | 179.9° |
| C7 | C8 | B1 | O1 | 130.5° | 120.0° |
| C7 | C8 | B1 | O3 | 6.6° | 120.0° |
| C7 | C8 | B1 | O2 | 111.2° | 0.1° |
| C8 | B1 | O1 | O3 | 126.5° | 120.0° |
| C8 | B1 | O1 | O2 | 120.5° | 120.0° |
| C8 | B1 | O3 | O2 | 121.1° | 119.9° |
| B1 | C8 | C7 | H6 | 5.3° | 0.1° |
| C8 | B1 | O1 | H8 | 180.0° | 180.0° |
| C8 | B1 | O2 | H9 | 180.0° | 60.1° |
| C8 | B1 | O3 | H10 | 180.0° | 60.1° |
| O1 | B1 | O3 | O2 | 114.3° | 120.0° |
| O1 | B1 | C8 | H7 | 49.5° | 59.9° |
| O1 | B1 | O2 | H9 | 59.4° | 60.0° |
| O1 | B1 | O3 | H10 | 55.4° | 60.0° |
| O3 | B1 | C8 | H7 | 173.4° | 60.1° |
| O3 | B1 | O1 | H8 | 53.5° | 60.0° |
| O3 | B1 | O2 | H9 | 56.6° | 180.0° |
| O2 | B1 | C8 | H7 | 68.8° | 180.0° |
| O2 | B1 | O1 | H8 | 59.4° | 60.0° |
| O2 | B1 | O3 | H10 | 58.9° | 180.0° |
| H1 | C2 | C3 | H2 | 1.7° | 0.0° |
| H2 | C3 | C4 | H3 | 1.0° | 0.0° |
| H3 | C4 | C5 | H4 | 2.2° | 0.0° |
| H4 | C5 | C6 | H5 | 4.2° | 0.2° |
| H6 | C7 | C8 | H7 | 174.7° | 179.9° |
