A1CWE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| N1 | C3 | sing | 1.35Å | 1.34Å | |
| C3 | S1 | doub | 1.71Å | 1.68Å | |
| C3 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C4 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | F1 | sing | 1.35Å | 1.36Å | |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | F2 | sing | 1.35Å | 1.35Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 115.6° | 120.0° |
| C1 | N1 | C3 | 122.0° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.4° | 109.5° |
| C2 | N1 | C3 | 122.4° | 120.0° |
| N1 | C2 | H4 | 109.5° | 109.5° |
| N1 | C2 | H5 | 109.5° | 109.5° |
| N1 | C2 | H6 | 109.5° | 109.5° |
| N1 | C3 | S1 | 122.9° | 120.0° |
| N1 | C3 | N2 | 114.5° | 120.0° |
| S1 | C3 | N2 | 122.6° | 120.0° |
| C3 | N2 | C4 | 129.4° | 120.0° |
| C3 | N2 | H7 | 115.3° | 120.0° |
| N2 | C4 | C5 | 123.3° | 120.0° |
| N2 | C4 | C9 | 119.6° | 120.1° |
| C4 | N2 | H7 | 115.3° | 120.0° |
| C4 | C5 | C6 | 120.5° | 120.0° |
| C5 | C4 | C9 | 117.2° | 119.9° |
| C4 | C5 | H8 | 119.7° | 120.0° |
| C5 | C6 | C7 | 118.8° | 120.1° |
| C6 | C5 | H8 | 119.7° | 120.0° |
| C5 | C6 | H9 | 120.6° | 120.0° |
| C6 | C7 | F1 | 118.6° | 119.9° |
| C6 | C7 | C8 | 123.1° | 120.1° |
| C7 | C6 | H9 | 120.6° | 120.0° |
| F1 | C7 | C8 | 118.3° | 120.0° |
| C7 | C8 | C9 | 116.4° | 120.0° |
| C7 | C8 | H10 | 121.8° | 120.0° |
| C8 | C9 | C4 | 124.0° | 119.9° |
| C8 | C9 | F2 | 118.5° | 120.0° |
| C9 | C8 | H10 | 121.8° | 120.0° |
| C4 | C9 | F2 | 117.6° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H4 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 178.7° | 180.0° |
| C1 | N1 | C3 | S1 | 174.9° | 0.0° |
| C1 | N1 | C3 | N2 | 7.3° | 180.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H4 | 180.0° | 90.0° |
| C1 | N1 | C2 | H5 | 60.0° | 150.0° |
| C1 | N1 | C2 | H6 | 60.0° | 30.0° |
| C2 | N1 | C3 | S1 | 6.4° | 180.0° |
| C2 | N1 | C3 | N2 | 171.4° | 0.0° |
| C2 | N1 | C1 | H1 | 180.0° | 90.0° |
| C2 | N1 | C1 | H2 | 60.0° | 150.0° |
| C2 | N1 | C1 | H3 | 60.0° | 30.0° |
| N1 | C2 | H4 | H5 | 120.0° | 120.0° |
| N1 | C2 | H4 | H6 | 120.0° | 120.0° |
| N1 | C2 | H5 | H6 | 120.0° | 120.0° |
| N1 | C3 | S1 | N2 | 177.6° | 180.0° |
| N1 | C3 | N2 | C4 | 177.5° | 174.5° |
| C3 | N1 | C1 | H1 | 1.2° | 90.0° |
| C3 | N1 | C1 | H2 | 121.3° | 30.0° |
| C3 | N1 | C1 | H3 | 118.8° | 150.0° |
| C3 | N1 | C2 | H4 | 1.3° | 90.0° |
| C3 | N1 | C2 | H5 | 118.8° | 30.0° |
| C3 | N1 | C2 | H6 | 121.3° | 150.0° |
| N1 | C3 | N2 | H7 | 2.5° | 5.4° |
| S1 | C3 | N2 | C4 | 4.6° | 5.5° |
| S1 | C3 | N2 | H7 | 175.3° | 174.5° |
| C3 | N2 | C4 | H7 | 180.0° | 179.9° |
| C3 | N2 | C4 | C5 | 56.5° | 44.3° |
| C3 | N2 | C4 | C9 | 123.9° | 136.0° |
| N2 | C4 | C5 | C9 | 179.5° | 179.7° |
| N2 | C4 | C5 | C6 | 179.5° | 179.8° |
| N2 | C4 | C9 | C8 | 179.5° | 179.7° |
| N2 | C4 | C9 | F2 | 0.5° | 0.3° |
| N2 | C4 | C5 | H8 | 0.5° | 0.3° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.1° |
| C5 | C4 | C9 | C8 | 0.1° | 0.0° |
| C5 | C4 | C9 | F2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H9 | 180.0° | 180.0° |
| C5 | C4 | N2 | H7 | 123.5° | 135.6° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | F1 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C6 | C5 | C4 | C9 | 0.0° | 0.1° |
| C6 | C7 | F1 | C8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C5 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | H10 | 180.0° | 180.0° |
| F1 | C7 | C8 | C9 | 180.0° | 180.0° |
| F1 | C7 | C6 | H9 | 0.0° | 0.1° |
| F1 | C7 | C8 | H10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 0.1° | 0.0° |
| C7 | C8 | C9 | F2 | 180.0° | 180.0° |
| C8 | C7 | C6 | H9 | 180.0° | 180.0° |
| C8 | C9 | C4 | F2 | 179.9° | 180.0° |
| C9 | C4 | C5 | H8 | 180.0° | 180.0° |
| C4 | C9 | C8 | H10 | 179.9° | 180.0° |
| C9 | C4 | N2 | H7 | 56.1° | 44.1° |
| F2 | C9 | C8 | H10 | 0.0° | 0.1° |
| H8 | C5 | C6 | H9 | 0.0° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C2 | H5 | H6 | 120.0° | 120.0° |
