A1CFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | N07 | sing | 1.48Å | 1.48Å | |
| C08 | C05 | sing | 1.54Å | 1.55Å | |
| N07 | C06 | sing | 1.48Å | 1.50Å | |
| C05 | C06 | sing | 1.54Å | 1.55Å | |
| C05 | C04 | sing | 1.51Å | 1.47Å | |
| C04 | N03 | sing | 1.35Å | 1.41Å | Aromatic |
| C04 | N09 | doub | 1.31Å | 1.35Å | Aromatic |
| N03 | C02 | sing | 1.37Å | 1.40Å | Aromatic |
| N09 | C01 | sing | 1.34Å | 1.40Å | Aromatic |
| C02 | C01 | doub | 1.35Å | 1.38Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| N03 | H8 | sing | 0.97Å | 1.00Å | |
| N07 | H9 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N07 | C08 | C05 | 90.9° | 86.2° |
| C08 | N07 | C06 | 91.9° | 90.8° |
| N07 | C08 | H6 | 113.9° | 113.7° |
| N07 | C08 | H7 | 113.9° | 113.8° |
| C08 | N07 | H9 | 113.7° | 111.0° |
| C08 | C05 | C06 | 87.2° | 86.3° |
| C08 | C05 | C04 | 118.0° | 113.8° |
| C08 | C05 | H3 | 110.9° | 113.8° |
| C05 | C08 | H6 | 113.9° | 113.7° |
| C05 | C08 | H7 | 113.9° | 113.7° |
| N07 | C06 | C05 | 89.8° | 86.2° |
| N07 | C06 | H4 | 114.1° | 113.7° |
| N07 | C06 | H5 | 114.2° | 113.8° |
| C06 | N07 | H9 | 113.7° | 111.0° |
| C06 | C05 | C04 | 115.2° | 113.7° |
| C06 | C05 | H3 | 110.9° | 113.7° |
| C05 | C06 | H4 | 114.1° | 113.7° |
| C05 | C06 | H5 | 114.2° | 113.7° |
| C05 | C04 | N03 | 121.3° | 125.6° |
| C05 | C04 | N09 | 128.8° | 125.7° |
| C04 | C05 | H3 | 112.2° | 112.9° |
| N03 | C04 | N09 | 110.0° | 108.7° |
| C04 | N03 | C02 | 107.0° | 107.2° |
| C04 | N03 | H8 | 126.5° | 126.4° |
| C04 | N09 | C01 | 106.3° | 109.3° |
| N03 | C02 | C01 | 106.1° | 106.8° |
| N03 | C02 | H2 | 126.9° | 126.6° |
| C02 | N03 | H8 | 126.6° | 126.4° |
| N09 | C01 | C02 | 110.7° | 108.0° |
| N09 | C01 | H1 | 124.6° | 126.0° |
| C02 | C01 | H1 | 124.7° | 126.0° |
| C01 | C02 | H2 | 127.0° | 126.6° |
| H4 | C06 | H5 | 109.5° | 113.0° |
| H6 | C08 | H7 | 109.5° | 113.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N07 | C08 | C05 | H6 | 116.7° | 114.3° |
| N07 | C08 | C05 | H7 | 116.7° | 114.3° |
| C08 | N07 | C06 | H9 | 116.9° | 112.9° |
| N07 | C08 | C05 | C06 | 3.4° | 23.7° |
| N07 | C08 | C05 | C04 | 120.7° | 138.0° |
| N07 | C08 | C05 | H3 | 107.9° | 90.7° |
| C08 | N07 | C06 | H4 | 113.0° | 139.0° |
| C08 | N07 | C06 | H5 | 120.1° | 89.6° |
| N07 | C08 | H6 | H7 | 128.8° | 131.8° |
| C08 | C05 | C06 | C04 | 119.8° | 114.4° |
| C08 | C05 | C06 | H3 | 111.4° | 114.4° |
| C08 | C05 | C04 | H3 | 130.8° | 131.7° |
| C08 | C05 | C04 | N03 | 121.1° | 11.7° |
| C08 | C05 | C04 | N09 | 57.1° | 168.0° |
| C08 | C05 | C06 | H4 | 113.1° | 138.0° |
| C08 | C05 | C06 | H5 | 119.9° | 90.7° |
| C05 | C08 | H6 | H7 | 128.8° | 131.7° |
| C05 | C08 | N07 | H9 | 120.5° | 137.6° |
| N07 | C06 | C05 | H4 | 116.5° | 114.3° |
| N07 | C06 | C05 | H5 | 116.5° | 114.4° |
| N07 | C06 | C05 | C04 | 123.2° | 138.1° |
| N07 | C06 | C05 | H3 | 108.0° | 90.7° |
| N07 | C06 | H4 | H5 | 129.3° | 131.8° |
| C06 | N07 | C08 | H6 | 120.3° | 89.6° |
| C06 | N07 | C08 | H7 | 113.2° | 139.0° |
| C06 | C05 | C04 | H3 | 128.2° | 131.6° |
| C06 | C05 | C04 | N03 | 137.9° | 85.0° |
| C06 | C05 | C04 | N09 | 43.9° | 95.3° |
| C05 | C06 | H4 | H5 | 129.4° | 131.7° |
| C06 | C05 | C08 | H6 | 120.1° | 90.6° |
| C06 | C05 | C08 | H7 | 113.3° | 138.0° |
| C05 | C06 | N07 | H9 | 120.4° | 137.5° |
| C05 | C04 | N03 | N09 | 178.6° | 179.7° |
| C05 | C04 | N03 | C02 | 178.5° | 180.0° |
| C05 | C04 | N09 | C01 | 179.0° | 179.8° |
| C04 | C05 | C06 | H4 | 6.7° | 107.6° |
| C04 | C05 | C06 | H5 | 120.3° | 23.7° |
| C04 | C05 | C08 | H6 | 122.6° | 23.7° |
| C04 | C05 | C08 | H7 | 4.0° | 107.6° |
| C05 | C04 | N03 | H8 | 1.5° | 0.3° |
| C04 | N03 | C02 | H8 | 180.0° | 179.7° |
| N03 | C04 | N09 | C01 | 0.5° | 0.5° |
| C04 | N03 | C02 | C01 | 0.6° | 0.0° |
| C04 | N03 | C02 | H2 | 179.4° | 179.9° |
| N03 | C04 | C05 | H3 | 9.7° | 143.4° |
| N09 | C04 | N03 | C02 | 0.1° | 0.3° |
| C04 | N09 | C01 | C02 | 1.0° | 0.5° |
| C04 | N09 | C01 | H1 | 179.0° | 179.8° |
| N09 | C04 | C05 | H3 | 172.0° | 36.3° |
| N09 | C04 | N03 | H8 | 179.9° | 180.0° |
| N03 | C02 | C01 | N09 | 1.0° | 0.3° |
| N03 | C02 | C01 | H2 | 180.0° | 179.9° |
| N03 | C02 | C01 | H1 | 179.0° | 180.0° |
| N09 | C01 | C02 | H1 | 180.0° | 179.7° |
| N09 | C01 | C02 | H2 | 179.0° | 179.8° |
| C01 | C02 | N03 | H8 | 179.4° | 179.7° |
| H1 | C01 | C02 | H2 | 1.0° | 0.1° |
| H2 | C02 | N03 | H8 | 0.6° | 0.2° |
| H3 | C05 | C06 | H4 | 135.5° | 23.6° |
| H3 | C05 | C06 | H5 | 8.5° | 154.9° |
| H3 | C05 | C08 | H6 | 8.8° | 155.0° |
| H3 | C05 | C08 | H7 | 135.4° | 23.6° |
| H4 | C06 | N07 | H9 | 3.9° | 108.2° |
| H5 | C06 | N07 | H9 | 123.0° | 23.2° |
| H6 | C08 | N07 | H9 | 122.8° | 23.4° |
| H7 | C08 | N07 | H9 | 3.7° | 108.1° |
