A1CFY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.55Å | |
| C03 | C04 | sing | 1.51Å | 1.54Å | |
| C04 | N10 | doub | 1.32Å | 1.37Å | Aromatic |
| C04 | N05 | sing | 1.32Å | 1.38Å | Aromatic |
| N10 | C08 | sing | 1.33Å | 1.40Å | Aromatic |
| N05 | C06 | doub | 1.33Å | 1.36Å | Aromatic |
| C08 | N09 | sing | 1.39Å | 1.37Å | |
| C08 | C07 | doub | 1.40Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| N09 | H10 | sing | 0.97Å | 1.00Å | |
| N09 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 111.6° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C01 | C02 | H4 | 109.0° | 109.5° |
| C01 | C02 | H5 | 109.0° | 109.5° |
| C02 | C03 | C04 | 112.6° | 109.5° |
| C03 | C02 | H4 | 109.0° | 109.4° |
| C03 | C02 | H5 | 108.9° | 109.5° |
| C02 | C03 | H6 | 108.7° | 109.5° |
| C02 | C03 | H7 | 108.7° | 109.5° |
| C03 | C04 | N10 | 117.7° | 119.1° |
| C03 | C04 | N05 | 116.1° | 119.0° |
| C04 | C03 | H6 | 108.7° | 109.5° |
| C04 | C03 | H7 | 108.7° | 109.5° |
| N10 | C04 | N05 | 126.2° | 121.9° |
| C04 | N10 | C08 | 115.4° | 120.7° |
| C04 | N05 | C06 | 116.0° | 121.0° |
| N10 | C08 | N09 | 117.9° | 120.5° |
| N10 | C08 | C07 | 122.4° | 118.9° |
| N05 | C06 | C07 | 124.0° | 119.2° |
| N05 | C06 | H8 | 118.0° | 120.4° |
| N09 | C08 | C07 | 119.8° | 120.5° |
| C08 | N09 | H10 | 109.5° | 120.0° |
| C08 | N09 | H11 | 109.5° | 120.0° |
| C08 | C07 | C06 | 116.0° | 118.3° |
| C08 | C07 | H9 | 122.0° | 120.8° |
| C07 | C06 | H8 | 118.0° | 120.4° |
| C06 | C07 | H9 | 122.0° | 120.9° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C02 | H5 | 109.4° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H10 | N09 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H4 | 120.3° | 120.0° |
| C01 | C02 | C03 | H5 | 120.3° | 120.0° |
| C01 | C02 | C03 | C04 | 89.8° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 119.9° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 119.1° | 120.1° |
| C01 | C02 | C03 | H6 | 30.7° | 60.0° |
| C01 | C02 | C03 | H7 | 149.7° | 60.0° |
| C02 | C03 | C04 | H6 | 120.5° | 120.0° |
| C02 | C03 | C04 | H7 | 120.5° | 120.0° |
| C02 | C03 | C04 | N10 | 76.5° | 90.0° |
| C02 | C03 | C04 | N05 | 103.7° | 89.7° |
| C03 | C02 | C01 | H1 | 180.0° | 60.0° |
| C03 | C02 | C01 | H2 | 60.0° | 60.0° |
| C03 | C02 | C01 | H3 | 60.0° | 180.0° |
| C03 | C02 | H4 | H5 | 119.0° | 120.0° |
| C02 | C03 | H6 | H7 | 118.6° | 120.0° |
| C03 | C04 | N10 | N05 | 179.8° | 179.7° |
| C03 | C04 | N10 | C08 | 179.8° | 179.7° |
| C03 | C04 | N05 | C06 | 179.8° | 180.0° |
| C04 | C03 | C02 | H4 | 149.9° | 60.0° |
| C04 | C03 | C02 | H5 | 30.5° | 60.0° |
| C04 | C03 | H6 | H7 | 118.5° | 120.0° |
| N10 | C04 | N05 | C06 | 0.3° | 0.3° |
| C04 | N10 | C08 | N09 | 179.8° | 179.7° |
| C04 | N10 | C08 | C07 | 0.0° | 0.6° |
| N10 | C04 | C03 | H6 | 163.1° | 30.0° |
| N10 | C04 | C03 | H7 | 44.0° | 150.0° |
| N05 | C04 | N10 | C08 | 0.3° | 0.6° |
| C04 | N05 | C06 | C07 | 0.0° | 0.0° |
| N05 | C04 | C03 | H6 | 16.8° | 150.3° |
| N05 | C04 | C03 | H7 | 135.8° | 30.3° |
| C04 | N05 | C06 | H8 | 180.0° | 179.9° |
| N10 | C08 | N09 | C07 | 179.8° | 179.7° |
| N10 | C08 | C07 | C06 | 0.3° | 0.3° |
| N10 | C08 | C07 | H9 | 179.7° | 179.7° |
| N10 | C08 | N09 | H10 | 0.0° | 179.7° |
| N10 | C08 | N09 | H11 | 120.0° | 0.3° |
| N05 | C06 | C07 | C08 | 0.3° | 0.0° |
| N05 | C06 | C07 | H8 | 180.0° | 179.9° |
| N05 | C06 | C07 | H9 | 179.7° | 180.0° |
| N09 | C08 | C07 | C06 | 179.5° | 180.0° |
| N09 | C08 | C07 | H9 | 0.4° | 0.0° |
| C08 | N09 | H10 | H11 | 120.0° | 179.9° |
| C08 | C07 | C06 | H9 | 180.0° | 180.0° |
| C08 | C07 | C06 | H8 | 179.7° | 179.9° |
| C07 | C08 | N09 | H10 | 179.8° | 0.1° |
| C07 | C08 | N09 | H11 | 60.2° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 59.7° | 59.9° |
| H1 | C01 | C02 | H5 | 59.7° | 180.0° |
| H2 | C01 | C02 | H4 | 60.4° | 180.0° |
| H2 | C01 | C02 | H5 | 179.7° | 60.0° |
| H3 | C01 | C02 | H4 | 179.7° | 60.0° |
| H3 | C01 | C02 | H5 | 60.3° | 60.0° |
| H4 | C02 | C03 | H6 | 89.7° | 180.0° |
| H4 | C02 | C03 | H7 | 29.4° | 60.0° |
| H5 | C02 | C03 | H6 | 151.0° | 60.1° |
| H5 | C02 | C03 | H7 | 89.9° | 180.0° |
| H8 | C06 | C07 | H9 | 0.2° | 0.1° |
