A1AR3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.40Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | N05 | sing | 1.32Å | 1.31Å | Aromatic |
| N05 | C06 | doub | 1.32Å | 1.33Å | Aromatic |
| C06 | C01 | sing | 1.40Å | 1.39Å | Aromatic |
| C01 | C07 | sing | 1.48Å | 1.52Å | |
| C07 | C08 | doub | 1.33Å | 1.32Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C08 | H082 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 116.2° | 118.3° |
| C02 | C01 | C06 | 120.7° | 118.9° |
| C02 | C01 | C07 | 119.7° | 120.6° |
| C01 | C02 | H021 | 121.9° | 120.8° |
| C02 | C03 | C04 | 120.6° | 119.3° |
| C03 | C02 | H021 | 121.9° | 120.8° |
| C02 | C03 | H031 | 119.7° | 120.4° |
| C03 | C04 | N05 | 121.2° | 121.1° |
| C04 | C03 | H031 | 119.7° | 120.3° |
| C03 | C04 | H041 | 119.4° | 119.5° |
| C04 | N05 | C06 | 121.2° | 121.8° |
| N05 | C04 | H041 | 119.4° | 119.5° |
| N05 | C06 | C01 | 120.1° | 120.6° |
| N05 | C06 | H061 | 119.9° | 119.7° |
| C06 | C01 | C07 | 119.6° | 120.6° |
| C01 | C06 | H061 | 120.0° | 119.7° |
| C01 | C07 | C08 | 117.4° | 120.0° |
| C01 | C07 | H071 | 121.3° | 120.0° |
| C08 | C07 | H071 | 121.3° | 120.0° |
| C07 | C08 | H081 | 120.0° | 119.9° |
| C07 | C08 | H082 | 120.0° | 120.0° |
| H081 | C08 | H082 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.3° | 0.0° |
| C02 | C01 | C06 | N05 | 0.3° | 0.5° |
| C02 | C01 | C06 | C07 | 179.0° | 179.8° |
| C02 | C01 | C07 | C08 | 117.7° | 180.0° |
| C01 | C02 | C03 | H031 | 179.7° | 179.9° |
| C02 | C01 | C06 | H061 | 179.7° | 180.0° |
| C02 | C01 | C07 | H071 | 62.3° | 0.1° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | N05 | 0.5° | 0.0° |
| C03 | C02 | C01 | C06 | 0.2° | 0.2° |
| C03 | C02 | C01 | C07 | 178.8° | 180.0° |
| C02 | C03 | C04 | H041 | 179.5° | 180.0° |
| C03 | C04 | N05 | H041 | 180.0° | 180.0° |
| C03 | C04 | N05 | C06 | 0.7° | 0.3° |
| C04 | C03 | C02 | H021 | 179.8° | 180.0° |
| C04 | N05 | C06 | C01 | 0.6° | 0.6° |
| N05 | C04 | C03 | H031 | 179.5° | 180.0° |
| C04 | N05 | C06 | H061 | 179.5° | 179.9° |
| N05 | C06 | C01 | H061 | 180.0° | 179.5° |
| N05 | C06 | C01 | C07 | 178.6° | 179.7° |
| C06 | N05 | C04 | H041 | 179.4° | 179.7° |
| C06 | C01 | C07 | C08 | 61.2° | 0.2° |
| C06 | C01 | C02 | H021 | 179.9° | 179.8° |
| C06 | C01 | C07 | H071 | 118.8° | 179.7° |
| C01 | C07 | C08 | H071 | 180.0° | 180.0° |
| C07 | C01 | C02 | H021 | 1.2° | 0.1° |
| C07 | C01 | C06 | H061 | 1.3° | 0.2° |
| C01 | C07 | C08 | H081 | 180.0° | 0.0° |
| C01 | C07 | C08 | H082 | 0.0° | 180.0° |
| C07 | C08 | H081 | H082 | 180.0° | 180.0° |
| H021 | C02 | C03 | H031 | 0.2° | 0.0° |
| H031 | C03 | C04 | H041 | 0.5° | 0.0° |
| H071 | C07 | C08 | H081 | 0.0° | 180.0° |
| H071 | C07 | C08 | H082 | 180.0° | 0.0° |
