A1CVP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C3 | sing | 1.40Å | 1.41Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | F1 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | F2 | sing | 1.35Å | 1.36Å | |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.43Å | 1.44Å | |
| C9 | N2 | trip | 1.14Å | 1.14Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 121.8° | 120.0° |
| C1 | C2 | N1 | 115.1° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| O1 | C2 | N1 | 123.2° | 120.0° |
| C2 | N1 | C3 | 130.0° | 120.0° |
| C2 | N1 | H4 | 115.0° | 120.0° |
| N1 | C3 | C4 | 122.9° | 120.2° |
| N1 | C3 | C8 | 118.7° | 120.1° |
| C3 | N1 | H4 | 115.0° | 120.0° |
| C3 | C4 | F1 | 118.7° | 119.9° |
| C3 | C4 | C5 | 122.7° | 120.1° |
| C4 | C3 | C8 | 118.4° | 119.7° |
| F1 | C4 | C5 | 118.5° | 120.0° |
| C4 | C5 | C6 | 117.0° | 120.4° |
| C4 | C5 | H5 | 121.5° | 119.9° |
| C5 | C6 | F2 | 117.8° | 119.9° |
| C5 | C6 | C7 | 123.5° | 120.3° |
| C6 | C5 | H5 | 121.5° | 119.8° |
| F2 | C6 | C7 | 118.7° | 119.8° |
| C6 | C7 | C8 | 118.6° | 120.0° |
| C6 | C7 | H6 | 120.7° | 120.0° |
| C7 | C8 | C3 | 119.7° | 119.6° |
| C7 | C8 | C9 | 120.9° | 120.2° |
| C8 | C7 | H6 | 120.7° | 120.0° |
| C3 | C8 | C9 | 119.4° | 120.2° |
| C8 | C9 | N2 | 177.7° | 179.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | N1 | 179.7° | 180.0° |
| C1 | C2 | N1 | C3 | 178.2° | 175.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | N1 | H4 | 1.8° | 5.0° |
| O1 | C2 | N1 | C3 | 2.1° | 5.0° |
| O1 | C2 | C1 | H1 | 0.0° | 90.0° |
| O1 | C2 | C1 | H2 | 120.0° | 150.0° |
| O1 | C2 | C1 | H3 | 120.0° | 30.0° |
| O1 | C2 | N1 | H4 | 177.9° | 175.0° |
| C2 | N1 | C3 | H4 | 180.0° | 180.0° |
| C2 | N1 | C3 | C4 | 26.6° | 86.2° |
| C2 | N1 | C3 | C8 | 153.6° | 93.6° |
| N1 | C2 | C1 | H1 | 179.7° | 90.0° |
| N1 | C2 | C1 | H2 | 59.7° | 30.0° |
| N1 | C2 | C1 | H3 | 60.3° | 150.0° |
| N1 | C3 | C4 | C8 | 179.8° | 179.8° |
| N1 | C3 | C4 | F1 | 0.3° | 0.2° |
| N1 | C3 | C4 | C5 | 179.8° | 179.8° |
| N1 | C3 | C8 | C7 | 179.8° | 179.7° |
| N1 | C3 | C8 | C9 | 0.0° | 0.2° |
| C3 | C4 | F1 | C5 | 179.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C8 | C7 | 0.0° | 0.1° |
| C4 | C3 | C8 | C9 | 179.8° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | N1 | H4 | 153.4° | 93.8° |
| F1 | C4 | C5 | C6 | 179.9° | 180.0° |
| F1 | C4 | C3 | C8 | 179.9° | 180.0° |
| F1 | C4 | C5 | H5 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | F2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C3 | C8 | 0.0° | 0.0° |
| C5 | C6 | F2 | C7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| F2 | C6 | C7 | C8 | 180.0° | 179.9° |
| F2 | C6 | C5 | H5 | 0.0° | 0.1° |
| F2 | C6 | C7 | H6 | 0.0° | 0.1° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C3 | 0.0° | 0.1° |
| C6 | C7 | C8 | C9 | 179.8° | 180.0° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C7 | C8 | C3 | C9 | 179.8° | 179.9° |
| C7 | C8 | C9 | N2 | 91.3° | 129.9° |
| C3 | C8 | C9 | N2 | 88.5° | 50.1° |
| C3 | C8 | C7 | H6 | 180.0° | 180.0° |
| C8 | C3 | N1 | H4 | 26.4° | 86.4° |
| C9 | C8 | C7 | H6 | 0.2° | 0.1° |
| H1 | C1 | H2 | H3 | 119.9° | 119.9° |
