A1CVA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.37Å | 1.43Å | |
| N2 | C1 | sing | 1.35Å | 1.36Å | |
| C1 | S1 | doub | 1.71Å | 1.68Å | |
| C1 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C2 | sing | 1.40Å | 1.43Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | F1 | sing | 1.40Å | 1.32Å | |
| C8 | F2 | sing | 1.40Å | 1.32Å | |
| C8 | F3 | sing | 1.40Å | 1.32Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N2 | C1 | 123.6° | 120.0° |
| N2 | N1 | H1 | 109.5° | 111.0° |
| N2 | N1 | H2 | 109.5° | 111.0° |
| N1 | N2 | H3 | 118.2° | 120.0° |
| N2 | C1 | S1 | 119.2° | 120.0° |
| N2 | C1 | N3 | 114.8° | 120.0° |
| C1 | N2 | H3 | 118.2° | 120.0° |
| S1 | C1 | N3 | 126.0° | 120.0° |
| C1 | N3 | C2 | 130.7° | 120.0° |
| C1 | N3 | H4 | 114.7° | 120.0° |
| N3 | C2 | C3 | 119.2° | 120.0° |
| N3 | C2 | C7 | 121.2° | 120.1° |
| C2 | N3 | H4 | 114.6° | 120.0° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C3 | C2 | C7 | 119.5° | 119.8° |
| C2 | C3 | H5 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.6° | 120.1° |
| C4 | C3 | H5 | 119.9° | 120.1° |
| C3 | C4 | H6 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.1° |
| C5 | C4 | H6 | 119.7° | 120.0° |
| C4 | C5 | H7 | 120.4° | 119.9° |
| C5 | C6 | C7 | 120.7° | 120.1° |
| C5 | C6 | C8 | 119.9° | 120.0° |
| C6 | C5 | H7 | 120.4° | 120.0° |
| C6 | C7 | C2 | 119.7° | 119.9° |
| C7 | C6 | C8 | 119.4° | 119.9° |
| C6 | C7 | H8 | 120.2° | 120.0° |
| C2 | C7 | H8 | 120.2° | 120.0° |
| C6 | C8 | F1 | 113.0° | 109.5° |
| C6 | C8 | F2 | 112.7° | 109.5° |
| C6 | C8 | F3 | 113.2° | 109.6° |
| F1 | C8 | F2 | 105.5° | 109.4° |
| F1 | C8 | F3 | 106.0° | 109.5° |
| F2 | C8 | F3 | 105.8° | 109.4° |
| H1 | N1 | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C1 | H3 | 180.0° | 180.0° |
| N1 | N2 | C1 | S1 | 179.6° | 180.0° |
| N1 | N2 | C1 | N3 | 1.0° | 0.2° |
| N2 | N1 | H1 | H2 | 120.0° | 123.9° |
| N2 | C1 | S1 | N3 | 179.4° | 179.8° |
| N2 | C1 | N3 | C2 | 178.6° | 174.2° |
| C1 | N2 | N1 | H1 | 180.0° | 56.1° |
| C1 | N2 | N1 | H2 | 60.0° | 180.0° |
| N2 | C1 | N3 | H4 | 1.5° | 5.8° |
| S1 | C1 | N3 | C2 | 2.0° | 5.6° |
| S1 | C1 | N2 | H3 | 0.5° | 0.0° |
| S1 | C1 | N3 | H4 | 178.0° | 174.4° |
| C1 | N3 | C2 | H4 | 180.0° | 179.9° |
| C1 | N3 | C2 | C3 | 132.9° | 138.3° |
| C1 | N3 | C2 | C7 | 48.4° | 42.0° |
| N3 | C1 | N2 | H3 | 179.0° | 179.7° |
| N3 | C2 | C3 | C7 | 178.7° | 179.7° |
| N3 | C2 | C3 | C4 | 179.8° | 179.7° |
| N3 | C2 | C7 | C6 | 179.8° | 179.7° |
| N3 | C2 | C3 | H5 | 0.2° | 0.3° |
| N3 | C2 | C7 | H8 | 0.2° | 0.3° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C3 | C2 | C7 | C6 | 1.2° | 0.0° |
| C2 | C3 | C4 | H6 | 179.2° | 180.0° |
| C3 | C2 | C7 | H8 | 178.9° | 180.0° |
| C3 | C2 | N3 | H4 | 47.0° | 41.8° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C4 | C3 | C2 | C7 | 1.1° | 0.0° |
| C3 | C4 | C5 | H7 | 179.6° | 179.9° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C4 | C5 | C6 | C8 | 179.8° | 179.9° |
| C5 | C4 | C3 | H5 | 179.3° | 180.0° |
| C5 | C6 | C7 | C8 | 179.4° | 179.9° |
| C5 | C6 | C7 | C2 | 0.8° | 0.0° |
| C5 | C6 | C8 | F1 | 152.9° | 0.1° |
| C5 | C6 | C8 | F2 | 33.4° | 120.0° |
| C5 | C6 | C8 | F3 | 86.6° | 120.0° |
| C6 | C5 | C4 | H6 | 179.6° | 180.0° |
| C5 | C6 | C7 | H8 | 179.2° | 180.0° |
| C6 | C7 | C2 | H8 | 180.0° | 180.0° |
| C7 | C6 | C8 | F1 | 26.4° | 180.0° |
| C7 | C6 | C8 | F2 | 146.0° | 60.1° |
| C7 | C6 | C8 | F3 | 94.0° | 59.9° |
| C7 | C6 | C5 | H7 | 179.5° | 179.9° |
| C2 | C7 | C6 | C8 | 179.8° | 179.9° |
| C7 | C2 | C3 | H5 | 178.9° | 180.0° |
| C7 | C2 | N3 | H4 | 131.6° | 138.0° |
| C6 | C8 | F1 | F2 | 123.6° | 120.0° |
| C6 | C8 | F1 | F3 | 124.5° | 120.1° |
| C6 | C8 | F2 | F3 | 124.2° | 120.1° |
| C8 | C6 | C5 | H7 | 0.2° | 0.0° |
| C8 | C6 | C7 | H8 | 0.2° | 0.1° |
| F1 | C8 | F2 | F3 | 112.1° | 119.9° |
| H5 | C3 | C4 | H6 | 0.8° | 0.0° |
| H6 | C4 | C5 | H7 | 0.4° | 0.1° |
| H1 | N1 | N2 | H3 | 0.0° | 124.0° |
| H2 | N1 | N2 | H3 | 120.0° | 0.0° |
