A1IB9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N1 | doub | 1.22Å | 1.22Å | |
| O2 | N1 | doub | 1.22Å | 1.21Å | |
| N1 | C7 | sing | 1.48Å | 1.43Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.46Å | |
| C3 | C2 | doub | 1.33Å | 1.29Å | |
| C2 | C1 | sing | 1.51Å | 1.42Å | |
| C1 | O1 | sing | 1.43Å | 1.26Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| O1 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N1 | O2 | 123.7° | 120.0° |
| O3 | N1 | C7 | 119.0° | 120.0° |
| O2 | N1 | C7 | 117.1° | 120.0° |
| N1 | C7 | C6 | 120.0° | 119.8° |
| N1 | C7 | C8 | 117.2° | 119.9° |
| C6 | C7 | C8 | 122.8° | 120.3° |
| C7 | C6 | C5 | 117.8° | 120.1° |
| C7 | C6 | H6 | 121.1° | 120.0° |
| C7 | C8 | C9 | 117.7° | 120.1° |
| C7 | C8 | H7 | 121.1° | 119.9° |
| C6 | C5 | C4 | 121.1° | 119.8° |
| C6 | C5 | H5 | 119.5° | 120.1° |
| C5 | C6 | H6 | 121.1° | 119.9° |
| C8 | C9 | C4 | 121.7° | 119.8° |
| C9 | C8 | H7 | 121.1° | 119.9° |
| C8 | C9 | H8 | 119.1° | 120.0° |
| C5 | C4 | C9 | 118.9° | 119.7° |
| C5 | C4 | C3 | 124.1° | 120.1° |
| C4 | C5 | H5 | 119.5° | 120.1° |
| C9 | C4 | C3 | 117.0° | 120.1° |
| C4 | C9 | H8 | 119.2° | 120.1° |
| C4 | C3 | C2 | 124.3° | 120.0° |
| C4 | C3 | H4 | 117.9° | 120.0° |
| C3 | C2 | C1 | 120.0° | 120.0° |
| C3 | C2 | H3 | 120.0° | 120.0° |
| C2 | C3 | H4 | 117.8° | 120.0° |
| C2 | C1 | O1 | 121.9° | 109.5° |
| C2 | C1 | H1 | 106.3° | 109.5° |
| C2 | C1 | H2 | 106.3° | 109.5° |
| C1 | C2 | H3 | 120.0° | 120.0° |
| O1 | C1 | H1 | 106.3° | 109.4° |
| O1 | C1 | H2 | 106.3° | 109.5° |
| C1 | O1 | H9 | 109.5° | 114.0° |
| H1 | C1 | H2 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N1 | O2 | C7 | 174.2° | 180.0° |
| O3 | N1 | C7 | C6 | 28.6° | 180.0° |
| O3 | N1 | C7 | C8 | 149.4° | 0.1° |
| O2 | N1 | C7 | C6 | 157.0° | 0.0° |
| O2 | N1 | C7 | C8 | 25.1° | 179.9° |
| N1 | C7 | C6 | C8 | 177.9° | 179.9° |
| N1 | C7 | C6 | C5 | 179.9° | 179.9° |
| N1 | C7 | C8 | C9 | 179.4° | 179.8° |
| N1 | C7 | C6 | H6 | 0.1° | 0.0° |
| N1 | C7 | C8 | H7 | 0.6° | 0.1° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.5° | 0.3° |
| C7 | C6 | C5 | C4 | 1.9° | 0.0° |
| C7 | C6 | C5 | H5 | 178.1° | 180.0° |
| C6 | C7 | C8 | H7 | 178.5° | 180.0° |
| C8 | C7 | C6 | C5 | 2.2° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.7° |
| C7 | C8 | C9 | C4 | 0.4° | 0.5° |
| C8 | C7 | C6 | H6 | 177.8° | 180.0° |
| C7 | C8 | C9 | H8 | 179.6° | 180.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.9° | 0.2° |
| C6 | C5 | C4 | C3 | 179.4° | 180.0° |
| C8 | C9 | C4 | C5 | 0.1° | 0.5° |
| C8 | C9 | C4 | H8 | 180.0° | 179.5° |
| C8 | C9 | C4 | C3 | 179.9° | 179.7° |
| C5 | C4 | C9 | C3 | 179.8° | 179.8° |
| C5 | C4 | C3 | C2 | 179.1° | 180.0° |
| C5 | C4 | C3 | H4 | 0.9° | 0.0° |
| C4 | C5 | C6 | H6 | 178.2° | 180.0° |
| C5 | C4 | C9 | H8 | 179.9° | 180.0° |
| C9 | C4 | C3 | C2 | 1.1° | 0.3° |
| C9 | C4 | C3 | H4 | 178.9° | 179.7° |
| C9 | C4 | C5 | H5 | 179.1° | 179.8° |
| C4 | C9 | C8 | H7 | 179.6° | 179.8° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 174.9° | 180.0° |
| C4 | C3 | C2 | H3 | 5.1° | 0.0° |
| C3 | C4 | C5 | H5 | 0.6° | 0.0° |
| C3 | C4 | C9 | H8 | 0.1° | 0.2° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | O1 | 175.9° | 135.0° |
| C3 | C2 | C1 | H1 | 54.1° | 105.0° |
| C3 | C2 | C1 | H2 | 62.4° | 15.0° |
| C2 | C1 | O1 | H1 | 121.7° | 120.0° |
| C2 | C1 | O1 | H2 | 121.7° | 120.1° |
| C2 | C1 | H1 | H2 | 114.4° | 120.0° |
| C1 | C2 | C3 | H4 | 5.2° | 0.0° |
| C2 | C1 | O1 | H9 | 180.0° | 180.0° |
| O1 | C1 | H1 | H2 | 114.4° | 120.0° |
| O1 | C1 | C2 | H3 | 4.1° | 45.0° |
| H1 | C1 | C2 | H3 | 125.8° | 75.0° |
| H1 | C1 | O1 | H9 | 58.2° | 60.0° |
| H2 | C1 | C2 | H3 | 117.6° | 165.0° |
| H2 | C1 | O1 | H9 | 58.3° | 59.9° |
| H3 | C2 | C3 | H4 | 174.9° | 180.0° |
| H5 | C5 | C6 | H6 | 1.9° | 0.0° |
| H7 | C8 | C9 | H8 | 0.4° | 0.3° |
