A1AFC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.34Å | 1.42Å | Aromatic |
| C05 | S04 | sing | 1.71Å | 1.62Å | Aromatic |
| N06 | C05 | doub | 1.29Å | 1.39Å | Aromatic |
| C07 | C05 | sing | 1.51Å | 1.52Å | |
| S04 | C03 | sing | 1.76Å | 1.60Å | Aromatic |
| C08 | C03 | sing | 1.51Å | 1.53Å | |
| C02 | N06 | sing | 1.32Å | 1.47Å | Aromatic |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H083 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 125.1° | 122.8° |
| C01 | C02 | N06 | 124.8° | 122.7° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.4° |
| C02 | C03 | S04 | 109.9° | 107.9° |
| C02 | C03 | C08 | 125.3° | 126.0° |
| C03 | C02 | N06 | 110.1° | 114.5° |
| S04 | C05 | N06 | 110.1° | 110.2° |
| S04 | C05 | C07 | 125.0° | 124.9° |
| C05 | S04 | C03 | 99.3° | 90.3° |
| N06 | C05 | C07 | 124.9° | 124.9° |
| C05 | N06 | C02 | 110.7° | 117.1° |
| C05 | C07 | H073 | 109.5° | 109.5° |
| C05 | C07 | H072 | 109.5° | 109.5° |
| C05 | C07 | H071 | 109.5° | 109.4° |
| S04 | C03 | C08 | 124.8° | 126.0° |
| C03 | C08 | H082 | 109.5° | 109.4° |
| C03 | C08 | H081 | 109.4° | 109.4° |
| C03 | C08 | H083 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H073 | C07 | H072 | 109.4° | 109.5° |
| H073 | C07 | H071 | 109.4° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H082 | C08 | H083 | 109.4° | 109.5° |
| H081 | C08 | H083 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N06 | 179.9° | 179.7° |
| C01 | C02 | N06 | C05 | 180.0° | 180.0° |
| C01 | C02 | C03 | S04 | 180.0° | 180.0° |
| C01 | C02 | C03 | C08 | 0.0° | 0.1° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C03 | S04 | C05 | 0.0° | 0.2° |
| C03 | C02 | N06 | C05 | 0.1° | 0.3° |
| C02 | C03 | S04 | C08 | 179.9° | 179.9° |
| C03 | C02 | C01 | H012 | 179.9° | 89.7° |
| C03 | C02 | C01 | H011 | 60.1° | 30.3° |
| C03 | C02 | C01 | H013 | 59.9° | 150.3° |
| C02 | C03 | C08 | H082 | 179.9° | 90.1° |
| C02 | C03 | C08 | H081 | 59.9° | 150.0° |
| C02 | C03 | C08 | H083 | 60.1° | 29.9° |
| S04 | C05 | N06 | C07 | 180.0° | 179.9° |
| C05 | S04 | C03 | C08 | 179.9° | 179.9° |
| S04 | C05 | N06 | C02 | 0.1° | 0.1° |
| S04 | C05 | C07 | H073 | 0.0° | 90.0° |
| S04 | C05 | C07 | H072 | 120.0° | 150.0° |
| S04 | C05 | C07 | H071 | 120.0° | 30.0° |
| N06 | C05 | S04 | C03 | 0.1° | 0.1° |
| N06 | C05 | C07 | H073 | 180.0° | 90.1° |
| N06 | C05 | C07 | H072 | 60.0° | 30.0° |
| N06 | C05 | C07 | H071 | 60.0° | 149.9° |
| C07 | C05 | S04 | C03 | 180.0° | 180.0° |
| C07 | C05 | N06 | C02 | 179.9° | 179.8° |
| C05 | C07 | H073 | H072 | 120.0° | 120.0° |
| C05 | C07 | H073 | H071 | 120.0° | 120.0° |
| C05 | C07 | H072 | H071 | 120.0° | 120.0° |
| S04 | C03 | C02 | N06 | 0.0° | 0.3° |
| S04 | C03 | C08 | H082 | 0.0° | 90.0° |
| S04 | C03 | C08 | H081 | 120.0° | 30.0° |
| S04 | C03 | C08 | H083 | 120.0° | 150.0° |
| C08 | C03 | C02 | N06 | 179.9° | 179.7° |
| C03 | C08 | H082 | H081 | 120.0° | 119.9° |
| C03 | C08 | H082 | H083 | 120.0° | 120.0° |
| C03 | C08 | H081 | H083 | 120.0° | 120.0° |
| N06 | C02 | C01 | H012 | 0.0° | 90.0° |
| N06 | C02 | C01 | H011 | 120.0° | 150.1° |
| N06 | C02 | C01 | H013 | 120.0° | 30.1° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H073 | C07 | H072 | H071 | 119.9° | 120.0° |
| H082 | C08 | H081 | H083 | 120.0° | 120.0° |
