A1BA1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.21Å | 1.20Å | |
| C3 | N2 | sing | 1.35Å | 1.46Å | |
| O2 | C2 | doub | 1.22Å | 1.19Å | |
| N2 | N1 | sing | 1.40Å | 1.43Å | |
| N2 | C4 | sing | 1.40Å | 1.47Å | |
| C9 | C4 | doub | 1.39Å | 1.32Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.54Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.45Å | |
| C2 | O1 | sing | 1.35Å | 1.41Å | |
| C4 | C5 | sing | 1.39Å | 1.52Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.32Å | Aromatic |
| O1 | C1 | sing | 1.45Å | 1.41Å | |
| C5 | C6 | doub | 1.38Å | 1.32Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.52Å | Aromatic |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | N2 | 121.9° | 120.0° |
| O3 | C3 | H5 | 119.1° | 120.0° |
| C3 | N2 | N1 | 117.5° | 120.0° |
| C3 | N2 | C4 | 123.0° | 120.0° |
| N2 | C3 | H5 | 119.0° | 120.0° |
| O2 | C2 | N1 | 122.4° | 120.0° |
| O2 | C2 | O1 | 119.8° | 120.0° |
| N1 | N2 | C4 | 119.4° | 120.0° |
| N2 | N1 | C2 | 126.5° | 120.0° |
| N2 | N1 | H4 | 116.8° | 119.9° |
| N2 | C4 | C9 | 123.1° | 120.1° |
| N2 | C4 | C5 | 118.2° | 120.1° |
| C4 | C9 | C8 | 120.5° | 120.0° |
| C9 | C4 | C5 | 118.7° | 119.8° |
| C4 | C9 | H10 | 119.8° | 120.0° |
| C9 | C8 | C7 | 120.4° | 120.0° |
| C9 | C8 | H9 | 119.8° | 120.0° |
| C8 | C9 | H10 | 119.7° | 120.0° |
| N1 | C2 | O1 | 117.9° | 120.0° |
| C2 | N1 | H4 | 116.7° | 120.0° |
| C2 | O1 | C1 | 116.5° | 117.0° |
| C4 | C5 | C6 | 121.0° | 119.9° |
| C4 | C5 | H6 | 119.5° | 120.1° |
| C8 | C7 | C6 | 119.1° | 120.1° |
| C8 | C7 | H8 | 120.5° | 119.9° |
| C7 | C8 | H9 | 119.8° | 120.0° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| C5 | C6 | C7 | 120.3° | 120.1° |
| C6 | C5 | H6 | 119.5° | 120.0° |
| C5 | C6 | H7 | 119.9° | 120.0° |
| C7 | C6 | H7 | 119.8° | 120.0° |
| C6 | C7 | H8 | 120.4° | 120.0° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | N2 | H5 | 180.0° | 179.9° |
| O3 | C3 | N2 | N1 | 176.8° | 0.0° |
| O3 | C3 | N2 | C4 | 1.7° | 179.9° |
| C3 | N2 | N1 | C4 | 175.3° | 179.9° |
| C3 | N2 | C4 | C9 | 11.8° | 179.7° |
| C3 | N2 | N1 | C2 | 97.0° | 75.0° |
| C3 | N2 | C4 | C5 | 166.1° | 0.0° |
| C3 | N2 | N1 | H4 | 83.0° | 105.1° |
| O2 | C2 | N1 | N2 | 13.2° | 180.0° |
| O2 | C2 | N1 | O1 | 179.5° | 180.0° |
| O2 | C2 | O1 | C1 | 174.3° | 0.0° |
| O2 | C2 | N1 | H4 | 166.8° | 0.0° |
| N1 | N2 | C4 | C9 | 173.2° | 0.4° |
| N2 | N1 | C2 | H4 | 180.0° | 180.0° |
| N2 | N1 | C2 | O1 | 167.3° | 0.0° |
| N1 | N2 | C4 | C5 | 8.9° | 180.0° |
| N1 | N2 | C3 | H5 | 3.2° | 179.9° |
| N2 | C4 | C9 | C5 | 177.9° | 179.6° |
| N2 | C4 | C9 | C8 | 179.1° | 179.7° |
| C4 | N2 | N1 | C2 | 87.7° | 104.9° |
| N2 | C4 | C5 | C6 | 179.4° | 179.7° |
| C4 | N2 | C3 | H5 | 178.3° | 0.0° |
| N2 | C4 | C5 | H6 | 0.6° | 0.3° |
| N2 | C4 | C9 | H10 | 0.9° | 0.4° |
| C4 | N2 | N1 | H4 | 92.3° | 75.0° |
| C4 | C9 | C8 | H10 | 180.0° | 179.8° |
| C4 | C9 | C8 | C7 | 0.4° | 0.1° |
| C9 | C4 | C5 | C6 | 1.3° | 0.0° |
| C9 | C4 | C5 | H6 | 178.7° | 179.9° |
| C4 | C9 | C8 | H9 | 179.6° | 179.9° |
| C8 | C9 | C4 | C5 | 1.2° | 0.1° |
| C9 | C8 | C7 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H8 | 179.7° | 180.0° |
| N1 | C2 | O1 | C1 | 6.2° | 180.0° |
| C2 | O1 | C1 | H3 | 180.0° | 59.9° |
| C2 | O1 | C1 | H1 | 60.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| O1 | C2 | N1 | H4 | 12.7° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.1° |
| C4 | C5 | C6 | H7 | 179.3° | 180.0° |
| C5 | C4 | C9 | H10 | 178.8° | 179.9° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C8 | C7 | C6 | H8 | 180.0° | 180.0° |
| C8 | C7 | C6 | H7 | 179.9° | 180.0° |
| C7 | C8 | C9 | H10 | 179.6° | 179.9° |
| O1 | C1 | H3 | H1 | 120.0° | 120.1° |
| O1 | C1 | H3 | H2 | 120.0° | 119.9° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | H8 | 179.8° | 179.9° |
| C7 | C6 | C5 | H6 | 179.4° | 180.0° |
| C6 | C7 | C8 | H9 | 179.7° | 180.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H6 | C5 | C6 | H7 | 0.6° | 0.0° |
| H7 | C6 | C7 | H8 | 0.1° | 0.0° |
| H8 | C7 | C8 | H9 | 0.3° | 0.0° |
| H9 | C8 | C9 | H10 | 0.4° | 0.1° |
