A1A0X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| S03 | C02 | sing | 1.76Å | 1.72Å | Aromatic |
| C04 | S03 | sing | 1.70Å | 1.72Å | Aromatic |
| C05 | C04 | doub | 1.36Å | 1.38Å | Aromatic |
| O07 | C06 | doub | 1.22Å | 1.19Å | |
| C06 | C05 | sing | 1.47Å | 1.52Å | |
| C08 | C05 | sing | 1.45Å | 1.39Å | Aromatic |
| N09 | C08 | sing | 1.40Å | 1.45Å | |
| C02 | C08 | doub | 1.33Å | 1.38Å | Aromatic |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| N09 | H092 | sing | 0.97Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| C06 | O1 | sing | 1.35Å | 1.43Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | S03 | 126.5° | 124.7° |
| C01 | C02 | C08 | 127.5° | 124.7° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C02 | S03 | C04 | 97.0° | 92.5° |
| S03 | C02 | C08 | 106.0° | 110.6° |
| S03 | C04 | C05 | 106.0° | 110.9° |
| S03 | C04 | H041 | 127.0° | 124.5° |
| C04 | C05 | C06 | 120.9° | 123.5° |
| C04 | C05 | C08 | 115.6° | 113.0° |
| C05 | C04 | H041 | 127.0° | 124.6° |
| O07 | C06 | C05 | 119.3° | 120.0° |
| O07 | C06 | O1 | 117.2° | 120.0° |
| C06 | C05 | C08 | 123.5° | 123.5° |
| C05 | C06 | O1 | 118.2° | 119.9° |
| C05 | C08 | N09 | 123.0° | 123.5° |
| C05 | C08 | C02 | 115.4° | 112.9° |
| N09 | C08 | C02 | 121.6° | 123.6° |
| C08 | N09 | H092 | 109.5° | 120.0° |
| C08 | N09 | H091 | 109.5° | 120.0° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H092 | N09 | H091 | 109.4° | 120.0° |
| C06 | O1 | H1 | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | S03 | C08 | 179.9° | 179.7° |
| C01 | C02 | S03 | C04 | 179.9° | 180.0° |
| C01 | C02 | C08 | C05 | 180.0° | 180.0° |
| C01 | C02 | C08 | N09 | 0.0° | 0.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | S03 | C04 | C05 | 0.2° | 0.2° |
| S03 | C02 | C08 | C05 | 0.1° | 0.3° |
| S03 | C02 | C08 | N09 | 179.9° | 179.7° |
| S03 | C02 | C01 | H011 | 0.0° | 90.3° |
| S03 | C02 | C01 | H012 | 120.0° | 29.7° |
| S03 | C02 | C01 | H013 | 120.0° | 149.7° |
| C02 | S03 | C04 | H041 | 179.8° | 180.0° |
| S03 | C04 | C05 | H041 | 180.0° | 179.8° |
| S03 | C04 | C05 | C06 | 180.0° | 180.0° |
| S03 | C04 | C05 | C08 | 0.2° | 0.1° |
| C04 | S03 | C02 | C08 | 0.2° | 0.3° |
| C04 | C05 | C06 | O07 | 11.2° | 179.9° |
| C04 | C05 | C06 | C08 | 179.8° | 179.8° |
| C04 | C05 | C08 | N09 | 180.0° | 179.9° |
| C04 | C05 | C08 | C02 | 0.0° | 0.1° |
| C04 | C05 | C06 | O1 | 142.3° | 0.1° |
| O07 | C06 | C05 | O1 | 153.4° | 180.0° |
| O07 | C06 | C05 | C08 | 168.6° | 0.1° |
| O07 | C06 | O1 | H1 | 0.0° | 0.0° |
| C06 | C05 | C08 | N09 | 0.2° | 0.2° |
| C06 | C05 | C08 | C02 | 179.8° | 179.7° |
| C06 | C05 | C04 | H041 | 0.0° | 0.3° |
| C05 | C06 | O1 | H1 | 154.0° | 179.9° |
| C05 | C08 | N09 | C02 | 180.0° | 180.0° |
| C08 | C05 | C04 | H041 | 179.8° | 179.9° |
| C05 | C08 | N09 | H092 | 180.0° | 179.9° |
| C05 | C08 | N09 | H091 | 60.0° | 0.0° |
| C08 | C05 | C06 | O1 | 37.9° | 179.9° |
| C08 | N09 | H092 | H091 | 120.0° | 179.9° |
| C08 | C02 | C01 | H011 | 179.9° | 90.0° |
| C08 | C02 | C01 | H012 | 60.1° | 149.9° |
| C08 | C02 | C01 | H013 | 59.9° | 30.0° |
| C02 | C08 | N09 | H092 | 0.0° | 0.0° |
| C02 | C08 | N09 | H091 | 120.0° | 179.9° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
