A1CFW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N08 | C07 | sing | 1.39Å | 1.53Å | |
| C07 | C06 | doub | 1.34Å | 1.56Å | |
| S09 | C02 | sing | 1.76Å | 1.71Å | Aromatic |
| S09 | C05 | sing | 1.76Å | 1.75Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.51Å | |
| C02 | C03 | doub | 1.34Å | 1.35Å | Aromatic |
| C06 | C05 | sing | 1.47Å | 1.52Å | |
| C05 | C04 | doub | 1.35Å | 1.34Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.44Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| N08 | H8 | sing | 0.97Å | 1.00Å | |
| N08 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N08 | C07 | C06 | 115.4° | 120.0° |
| N08 | C07 | H7 | 122.3° | 120.0° |
| C07 | N08 | H8 | 109.5° | 120.0° |
| C07 | N08 | H9 | 109.5° | 120.0° |
| C07 | C06 | C05 | 115.2° | 120.0° |
| C07 | C06 | H6 | 122.4° | 120.1° |
| C06 | C07 | H7 | 122.3° | 120.1° |
| C02 | S09 | C05 | 95.3° | 91.1° |
| S09 | C02 | C01 | 123.7° | 125.1° |
| S09 | C02 | C03 | 108.4° | 109.8° |
| S09 | C05 | C06 | 123.3° | 125.3° |
| S09 | C05 | C04 | 107.1° | 109.4° |
| C01 | C02 | C03 | 127.9° | 125.1° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.4° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C02 | C03 | C04 | 113.7° | 115.1° |
| C02 | C03 | H4 | 123.1° | 122.4° |
| C06 | C05 | C04 | 129.6° | 125.3° |
| C05 | C06 | H6 | 122.4° | 120.0° |
| C05 | C04 | C03 | 115.5° | 114.6° |
| C05 | C04 | H5 | 122.3° | 122.7° |
| C04 | C03 | H4 | 123.2° | 122.5° |
| C03 | C04 | H5 | 122.2° | 122.6° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H8 | N08 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N08 | C07 | C06 | H7 | 180.0° | 180.0° |
| N08 | C07 | C06 | C05 | 170.0° | 180.0° |
| N08 | C07 | C06 | H6 | 10.0° | 0.0° |
| C07 | N08 | H8 | H9 | 120.0° | 180.0° |
| C07 | C06 | C05 | S09 | 66.9° | 0.3° |
| C07 | C06 | C05 | H6 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 111.9° | 180.0° |
| C06 | C07 | N08 | H8 | 180.0° | 0.0° |
| C06 | C07 | N08 | H9 | 60.0° | 180.0° |
| S09 | C02 | C01 | C03 | 178.2° | 179.7° |
| C02 | S09 | C05 | C06 | 179.7° | 180.0° |
| C02 | S09 | C05 | C04 | 0.7° | 0.3° |
| S09 | C02 | C03 | C04 | 1.0° | 0.2° |
| S09 | C02 | C01 | H1 | 0.0° | 90.3° |
| S09 | C02 | C01 | H2 | 120.0° | 29.7° |
| S09 | C02 | C01 | H3 | 120.0° | 149.7° |
| S09 | C02 | C03 | H4 | 179.0° | 179.8° |
| C05 | S09 | C02 | C01 | 179.6° | 179.9° |
| C05 | S09 | C02 | C03 | 1.0° | 0.3° |
| S09 | C05 | C06 | C04 | 178.7° | 179.7° |
| S09 | C05 | C04 | C03 | 0.3° | 0.3° |
| S09 | C05 | C04 | H5 | 179.7° | 179.8° |
| S09 | C05 | C06 | H6 | 113.1° | 179.7° |
| C01 | C02 | C03 | C04 | 179.5° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 0.5° | 0.0° |
| C02 | C03 | C04 | C05 | 0.5° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C03 | C02 | C01 | H1 | 178.2° | 90.0° |
| C03 | C02 | C01 | H2 | 61.7° | 150.0° |
| C03 | C02 | C01 | H3 | 58.3° | 30.1° |
| C02 | C03 | C04 | H5 | 179.5° | 180.0° |
| C06 | C05 | C04 | C03 | 179.1° | 180.0° |
| C06 | C05 | C04 | H5 | 0.8° | 0.0° |
| C05 | C06 | C07 | H7 | 10.0° | 0.0° |
| C05 | C04 | C03 | H5 | 180.0° | 180.0° |
| C05 | C04 | C03 | H4 | 179.5° | 180.0° |
| C04 | C05 | C06 | H6 | 68.1° | 0.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C03 | C04 | H5 | 0.5° | 0.0° |
| H6 | C06 | C07 | H7 | 170.0° | 180.0° |
| H7 | C07 | N08 | H8 | 0.0° | 180.0° |
| H7 | C07 | N08 | H9 | 120.0° | 0.1° |
