A1IAW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.46Å | |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| C3 | O1 | sing | 1.36Å | 1.37Å | |
| C3 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | N1 | sing | 1.39Å | 1.38Å | |
| C7 | C8 | sing | 1.47Å | 1.51Å | |
| O3 | C8 | doub | 1.21Å | 1.27Å | |
| C8 | O2 | sing | 1.35Å | 1.26Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 119.8° | 120.4° |
| C4 | C5 | C6 | 120.0° | 120.4° |
| C5 | C4 | H6 | 120.1° | 119.8° |
| C4 | C5 | H7 | 120.0° | 119.8° |
| C4 | C3 | O1 | 126.2° | 120.0° |
| C4 | C3 | C9 | 120.8° | 120.0° |
| C3 | C4 | H6 | 120.1° | 119.9° |
| C5 | C6 | C7 | 121.8° | 120.0° |
| C6 | C5 | H7 | 120.0° | 119.8° |
| C5 | C6 | H8 | 119.1° | 120.0° |
| C1 | C2 | O1 | 110.1° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| C1 | C2 | H5 | 109.3° | 109.5° |
| C2 | O1 | C3 | 121.0° | 117.0° |
| O1 | C2 | H4 | 109.3° | 109.5° |
| O1 | C2 | H5 | 109.3° | 109.4° |
| O1 | C3 | C9 | 113.0° | 120.0° |
| C3 | C9 | C7 | 119.7° | 119.6° |
| C3 | C9 | N1 | 118.1° | 120.2° |
| C6 | C7 | C9 | 117.9° | 119.6° |
| C6 | C7 | C8 | 117.7° | 120.2° |
| C7 | C6 | H8 | 119.1° | 119.9° |
| C7 | C9 | N1 | 122.1° | 120.2° |
| C9 | C7 | C8 | 124.3° | 120.2° |
| C9 | N1 | H10 | 109.5° | 120.0° |
| C9 | N1 | H9 | 109.5° | 120.0° |
| C7 | C8 | O3 | 117.2° | 120.0° |
| C7 | C8 | O2 | 119.7° | 120.0° |
| O3 | C8 | O2 | 122.8° | 120.0° |
| C8 | O2 | H11 | 109.5° | 117.0° |
| H10 | N1 | H9 | 109.5° | 119.9° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H6 | 180.0° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | O1 | 178.9° | 179.9° |
| C5 | C4 | C3 | C9 | 3.1° | 0.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C4 | C5 | C6 | H8 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 2.0° | 0.0° |
| C4 | C3 | O1 | C2 | 9.1° | 0.1° |
| C4 | C3 | O1 | C9 | 178.1° | 179.9° |
| C4 | C3 | C9 | C7 | 2.5° | 0.1° |
| C4 | C3 | C9 | N1 | 175.3° | 179.9° |
| C3 | C4 | C5 | H7 | 178.0° | 180.0° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C9 | 0.5° | 0.1° |
| C5 | C6 | C7 | C8 | 177.7° | 180.0° |
| C6 | C5 | C4 | H6 | 178.0° | 179.7° |
| C1 | C2 | O1 | H4 | 120.1° | 120.1° |
| C1 | C2 | O1 | H5 | 120.1° | 120.0° |
| C1 | C2 | O1 | C3 | 73.0° | 180.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.7° | 120.0° |
| C2 | O1 | C3 | C9 | 168.9° | 179.9° |
| O1 | C2 | C1 | H2 | 180.0° | 60.0° |
| O1 | C2 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C1 | H1 | 60.0° | 180.0° |
| O1 | C2 | H4 | H5 | 119.7° | 119.9° |
| O1 | C3 | C9 | C7 | 179.4° | 180.0° |
| O1 | C3 | C9 | N1 | 2.9° | 0.2° |
| O1 | C3 | C4 | H6 | 1.1° | 0.2° |
| C3 | O1 | C2 | H4 | 47.1° | 59.9° |
| C3 | O1 | C2 | H5 | 166.9° | 60.0° |
| C3 | C9 | C7 | C6 | 0.6° | 0.1° |
| C3 | C9 | C7 | N1 | 177.7° | 179.9° |
| C3 | C9 | C7 | C8 | 176.4° | 179.9° |
| C3 | C9 | N1 | H10 | 180.0° | 5.7° |
| C3 | C9 | N1 | H9 | 60.0° | 174.0° |
| C9 | C3 | C4 | H6 | 176.9° | 179.7° |
| C6 | C7 | C9 | C8 | 177.0° | 180.0° |
| C6 | C7 | C9 | N1 | 177.0° | 180.0° |
| C6 | C7 | C8 | O3 | 7.3° | 174.1° |
| C6 | C7 | C8 | O2 | 178.6° | 5.9° |
| C7 | C6 | C5 | H7 | 179.8° | 179.9° |
| C9 | C7 | C8 | O3 | 169.7° | 5.9° |
| C9 | C7 | C8 | O2 | 4.4° | 174.0° |
| C7 | C9 | N1 | H10 | 2.2° | 174.4° |
| C7 | C9 | N1 | H9 | 122.3° | 5.8° |
| C9 | C7 | C6 | H8 | 179.5° | 180.0° |
| N1 | C9 | C7 | C8 | 5.9° | 0.1° |
| C9 | N1 | H10 | H9 | 120.0° | 179.8° |
| C7 | C8 | O3 | O2 | 173.9° | 179.9° |
| C8 | C7 | C6 | H8 | 2.3° | 0.0° |
| C7 | C8 | O2 | H11 | 173.7° | 180.0° |
| O3 | C8 | O2 | H11 | 0.0° | 0.0° |
| H6 | C4 | C5 | H7 | 2.0° | 0.3° |
| H7 | C5 | C6 | H8 | 0.2° | 0.0° |
| H2 | C1 | H3 | H1 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 59.9° | 60.1° |
| H2 | C1 | C2 | H5 | 59.9° | 179.9° |
| H3 | C1 | C2 | H4 | 60.1° | 179.9° |
| H3 | C1 | C2 | H5 | 179.9° | 59.9° |
| H1 | C1 | C2 | H4 | 179.9° | 60.0° |
| H1 | C1 | C2 | H5 | 60.1° | 60.0° |
