A1IKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | B1 | sing | 1.56Å | 1.64Å | |
| O1 | B1 | sing | 1.37Å | 1.49Å | |
| O3 | B1 | sing | 1.37Å | 1.48Å | |
| B1 | O2 | sing | 1.37Å | 1.48Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| 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) |
| C7 | C4 | C5 | 122.1° | 120.0° |
| C7 | C4 | C3 | 121.2° | 120.0° |
| C4 | C7 | H5 | 109.5° | 109.5° |
| C4 | C7 | H6 | 109.4° | 109.5° |
| C4 | C7 | H7 | 109.4° | 109.4° |
| C5 | C4 | C3 | 116.3° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C4 | C5 | H2 | 119.4° | 120.0° |
| C4 | C3 | C2 | 122.2° | 120.0° |
| C4 | C3 | H4 | 118.9° | 120.0° |
| C5 | C6 | C1 | 123.4° | 120.0° |
| C6 | C5 | H2 | 119.4° | 120.0° |
| C5 | C6 | H3 | 118.3° | 120.0° |
| C3 | C2 | C1 | 123.5° | 120.0° |
| C3 | C2 | H1 | 118.3° | 120.0° |
| C2 | C3 | H4 | 118.9° | 120.0° |
| C6 | C1 | C2 | 113.1° | 120.0° |
| C6 | C1 | B1 | 124.6° | 120.0° |
| C1 | C6 | H3 | 118.3° | 120.0° |
| C2 | C1 | B1 | 122.3° | 120.0° |
| C1 | C2 | H1 | 118.3° | 120.0° |
| C1 | B1 | O1 | 113.2° | 109.5° |
| C1 | B1 | O3 | 109.1° | 109.5° |
| C1 | B1 | O2 | 109.5° | 109.5° |
| O1 | B1 | O3 | 112.2° | 109.5° |
| O1 | B1 | O2 | 105.3° | 109.4° |
| B1 | O1 | H8 | 109.5° | 114.0° |
| O3 | B1 | O2 | 107.2° | 109.5° |
| B1 | O3 | H10 | 109.5° | 114.0° |
| B1 | O2 | H9 | 109.5° | 114.0° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C4 | C5 | C3 | 172.7° | 179.8° |
| C7 | C4 | C5 | C6 | 179.5° | 180.0° |
| C7 | C4 | C3 | C2 | 178.4° | 179.7° |
| C7 | C4 | C5 | H2 | 0.5° | 0.2° |
| C7 | C4 | C3 | H4 | 1.5° | 0.3° |
| C4 | C7 | H5 | H6 | 120.0° | 120.0° |
| C4 | C7 | H5 | H7 | 120.0° | 120.0° |
| C4 | C7 | H6 | H7 | 119.9° | 120.0° |
| C4 | C5 | C6 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 5.6° | 0.0° |
| C4 | C5 | C6 | C1 | 5.1° | 0.5° |
| C4 | C5 | C6 | H3 | 174.9° | 180.0° |
| C5 | C4 | C3 | H4 | 174.3° | 180.0° |
| C5 | C4 | C7 | H5 | 93.9° | 90.0° |
| C5 | C4 | C7 | H6 | 146.1° | 150.0° |
| C5 | C4 | C7 | H7 | 26.1° | 30.0° |
| C3 | C4 | C5 | C6 | 6.7° | 0.2° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 2.7° | 0.0° |
| C4 | C3 | C2 | H1 | 177.3° | 179.8° |
| C3 | C4 | C5 | H2 | 173.3° | 180.0° |
| C3 | C4 | C7 | H5 | 93.7° | 89.8° |
| C3 | C4 | C7 | H6 | 26.3° | 30.3° |
| C3 | C4 | C7 | H7 | 146.2° | 150.2° |
| C5 | C6 | C1 | H3 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 1.8° | 0.5° |
| C5 | C6 | C1 | B1 | 179.4° | 179.5° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C3 | C2 | C1 | H1 | 180.0° | 179.8° |
| C3 | C2 | C1 | B1 | 178.3° | 179.8° |
| C6 | C1 | C2 | B1 | 177.7° | 180.0° |
| C6 | C1 | B1 | O1 | 139.8° | 150.0° |
| C6 | C1 | B1 | O3 | 14.1° | 30.0° |
| C6 | C1 | B1 | O2 | 103.0° | 90.1° |
| C6 | C1 | C2 | H1 | 179.4° | 179.9° |
| C1 | C6 | C5 | H2 | 174.9° | 179.7° |
| C2 | C1 | B1 | O1 | 42.8° | 30.0° |
| C2 | C1 | B1 | O3 | 168.5° | 150.0° |
| C2 | C1 | B1 | O2 | 74.4° | 90.0° |
| C2 | C1 | C6 | H3 | 178.2° | 180.0° |
| C1 | C2 | C3 | H4 | 177.2° | 180.0° |
| C1 | B1 | O1 | O3 | 124.0° | 120.0° |
| C1 | B1 | O1 | O2 | 119.7° | 120.0° |
| C1 | B1 | O3 | O2 | 118.5° | 120.0° |
| B1 | C1 | C2 | H1 | 1.8° | 0.0° |
| B1 | C1 | C6 | H3 | 0.6° | 0.0° |
| C1 | B1 | O1 | H8 | 180.0° | 60.0° |
| C1 | B1 | O2 | H9 | 180.0° | 60.1° |
| C1 | B1 | O3 | H10 | 180.0° | 180.0° |
| O1 | B1 | O3 | O2 | 115.2° | 120.0° |
| O1 | B1 | O2 | H9 | 57.9° | 180.0° |
| O1 | B1 | O3 | H10 | 53.7° | 60.0° |
| O3 | B1 | O1 | H8 | 56.0° | 60.0° |
| O3 | B1 | O2 | H9 | 61.7° | 60.0° |
| O2 | B1 | O1 | H8 | 60.3° | 179.9° |
| O2 | B1 | O3 | H10 | 61.4° | 60.0° |
| H1 | C2 | C3 | H4 | 2.7° | 0.2° |
| H2 | C5 | C6 | H3 | 5.1° | 0.2° |
| H5 | C7 | H6 | H7 | 120.0° | 120.0° |
