A1AS4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | B1 | sing | 1.57Å | 1.58Å | |
| C5 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C6 | N2 | doub | 1.29Å | 1.32Å | |
| B1 | O1 | sing | 1.42Å | 1.36Å | |
| B1 | O2 | sing | 1.42Å | 1.36Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 123.7° | 121.2° |
| C1 | C2 | C3 | 118.1° | 119.5° |
| C2 | C1 | H1 | 118.1° | 119.4° |
| C1 | C2 | H2 | 121.0° | 120.2° |
| C1 | N1 | C5 | 119.8° | 121.7° |
| N1 | C1 | H1 | 118.2° | 119.4° |
| C2 | C3 | C4 | 120.0° | 118.4° |
| C3 | C2 | H2 | 120.9° | 120.3° |
| C2 | C3 | H3 | 120.0° | 120.8° |
| C3 | C4 | C5 | 118.4° | 118.9° |
| C3 | C4 | B1 | 120.8° | 120.6° |
| C4 | C3 | H3 | 120.0° | 120.8° |
| C5 | C4 | B1 | 120.8° | 120.6° |
| C4 | C5 | N1 | 120.0° | 120.4° |
| C4 | C5 | C6 | 123.7° | 119.8° |
| C4 | B1 | O1 | 117.3° | 120.0° |
| C4 | B1 | O2 | 119.6° | 120.0° |
| N1 | C5 | C6 | 116.3° | 119.8° |
| C5 | C6 | N2 | 120.0° | 120.0° |
| C5 | C6 | H4 | 120.0° | 120.0° |
| N2 | C6 | H4 | 120.0° | 120.0° |
| C6 | N2 | H5 | 112.0° | 120.0° |
| O1 | B1 | O2 | 117.2° | 120.0° |
| B1 | O1 | H6 | 109.5° | 114.0° |
| B1 | O2 | H7 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | N1 | C5 | 0.8° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 179.9° |
| N1 | C1 | C2 | C3 | 0.3° | 0.1° |
| C1 | N1 | C5 | C4 | 0.8° | 0.0° |
| C1 | N1 | C5 | C6 | 179.4° | 179.9° |
| N1 | C1 | C2 | H2 | 179.6° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | B1 | 179.3° | 180.0° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| C3 | C4 | C5 | B1 | 179.4° | 180.0° |
| C3 | C4 | C5 | N1 | 0.4° | 0.0° |
| C3 | C4 | C5 | C6 | 179.9° | 180.0° |
| C3 | C4 | B1 | O1 | 101.8° | 154.5° |
| C3 | C4 | B1 | O2 | 106.0° | 25.5° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C4 | C5 | N1 | C6 | 179.8° | 180.0° |
| C4 | C5 | C6 | N2 | 64.7° | 174.3° |
| C5 | C4 | B1 | O1 | 77.5° | 25.5° |
| C5 | C4 | B1 | O2 | 74.6° | 154.6° |
| C4 | C5 | C6 | H4 | 115.3° | 5.7° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| B1 | C4 | C5 | N1 | 179.8° | 180.0° |
| B1 | C4 | C5 | C6 | 0.5° | 0.0° |
| C4 | B1 | O1 | O2 | 152.8° | 180.0° |
| B1 | C4 | C3 | H3 | 0.7° | 0.1° |
| C4 | B1 | O1 | H6 | 180.0° | 180.0° |
| C4 | B1 | O2 | H7 | 180.0° | 180.0° |
| N1 | C5 | C6 | N2 | 115.0° | 5.7° |
| N1 | C5 | C6 | H4 | 65.0° | 174.2° |
| C5 | N1 | C1 | H1 | 179.1° | 180.0° |
| C5 | C6 | N2 | H4 | 180.0° | 179.9° |
| C5 | C6 | N2 | H5 | 180.0° | 180.0° |
| O1 | B1 | O2 | H7 | 27.9° | 0.0° |
| O2 | B1 | O1 | H6 | 27.2° | 0.0° |
| H4 | C6 | N2 | H5 | 0.0° | 0.1° |
| H1 | C1 | C2 | H2 | 0.4° | 0.1° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
