AJV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C6 | doub | 1.22Å | 1.29Å | |
| O1 | N1 | sing | 1.42Å | 1.40Å | |
| C6 | N | sing | 1.32Å | 1.35Å | |
| C6 | C7 | sing | 1.50Å | 1.47Å | |
| N | C3 | doub | 1.36Å | 1.36Å | |
| N1 | C7 | sing | 1.34Å | 1.37Å | |
| C7 | C4 | doub | 1.42Å | 1.47Å | |
| C3 | C4 | sing | 1.42Å | 1.49Å | |
| C3 | C2 | sing | 1.39Å | 1.48Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | |
| F | C2 | sing | 1.35Å | 1.35Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | |
| C5 | C | doub | 1.38Å | 1.39Å | |
| C1 | C | sing | 1.39Å | 1.40Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C6 | N | 124.2° | 126.2° |
| O | C6 | C7 | 124.4° | 126.2° |
| O1 | N1 | C7 | 120.3° | 120.0° |
| N1 | O1 | H5 | 109.5° | 114.0° |
| O1 | N1 | H6 | 106.7° | 120.0° |
| N | C6 | C7 | 111.4° | 107.6° |
| C6 | N | C3 | 108.7° | 111.2° |
| C6 | C7 | N1 | 126.2° | 127.5° |
| C6 | C7 | C4 | 105.3° | 105.0° |
| N | C3 | C4 | 111.4° | 109.5° |
| N | C3 | C2 | 132.7° | 131.6° |
| N1 | C7 | C4 | 128.5° | 127.5° |
| C7 | N1 | H6 | 106.7° | 120.0° |
| C7 | C4 | C3 | 103.2° | 106.6° |
| C7 | C4 | C5 | 135.1° | 133.2° |
| C4 | C3 | C2 | 115.9° | 118.8° |
| C3 | C4 | C5 | 121.7° | 120.2° |
| C3 | C2 | F | 119.0° | 119.9° |
| C3 | C2 | C1 | 119.2° | 120.1° |
| C4 | C5 | C | 119.6° | 119.7° |
| C4 | C5 | H1 | 120.2° | 120.2° |
| F | C2 | C1 | 121.8° | 120.0° |
| C2 | C1 | C | 121.8° | 120.8° |
| C2 | C1 | H4 | 119.1° | 119.6° |
| C5 | C | C1 | 121.8° | 120.3° |
| C | C5 | H1 | 120.2° | 120.1° |
| C5 | C | H3 | 119.1° | 119.9° |
| C1 | C | H3 | 119.1° | 119.8° |
| C | C1 | H4 | 119.1° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C6 | N | C7 | 180.0° | 180.0° |
| O | C6 | N | C3 | 179.8° | 179.9° |
| O | C6 | C7 | N1 | 0.4° | 0.2° |
| O | C6 | C7 | C4 | 179.9° | 179.8° |
| O1 | N1 | C7 | C6 | 0.3° | 180.0° |
| O1 | N1 | C7 | H6 | 121.5° | 179.9° |
| O1 | N1 | C7 | C4 | 179.8° | 0.1° |
| N | C6 | C7 | N1 | 179.6° | 179.8° |
| N | C6 | C7 | C4 | 0.1° | 0.2° |
| C6 | N | C3 | C4 | 0.5° | 0.1° |
| C6 | N | C3 | C2 | 179.9° | 179.5° |
| C7 | C6 | N | C3 | 0.3° | 0.1° |
| C6 | C7 | N1 | C4 | 179.4° | 179.9° |
| C6 | C7 | C4 | C3 | 0.4° | 0.3° |
| C6 | C7 | C4 | C5 | 179.4° | 179.9° |
| C6 | C7 | N1 | H6 | 121.9° | 0.1° |
| N | C3 | C4 | C7 | 0.5° | 0.2° |
| N | C3 | C4 | C2 | 179.7° | 179.5° |
| N | C3 | C4 | C5 | 179.2° | 179.9° |
| N | C3 | C2 | F | 0.3° | 0.4° |
| N | C3 | C2 | C1 | 179.6° | 179.9° |
| N1 | C7 | C4 | C3 | 179.9° | 179.8° |
| N1 | C7 | C4 | C5 | 0.1° | 0.1° |
| C7 | N1 | O1 | H5 | 0.2° | 180.0° |
| C7 | C4 | C3 | C5 | 179.8° | 179.7° |
| C7 | C4 | C3 | C2 | 179.8° | 179.7° |
| C7 | C4 | C5 | C | 179.1° | 179.9° |
| C7 | C4 | C5 | H1 | 0.9° | 0.1° |
| C4 | C7 | N1 | H6 | 58.7° | 180.0° |
| C4 | C3 | C2 | F | 179.9° | 179.7° |
| C4 | C3 | C2 | C1 | 0.0° | 0.6° |
| C3 | C4 | C5 | C | 1.2° | 0.3° |
| C3 | C4 | C5 | H1 | 178.8° | 179.7° |
| C2 | C3 | C4 | C5 | 0.4° | 0.6° |
| C3 | C2 | F | C1 | 179.9° | 179.8° |
| C3 | C2 | C1 | C | 0.3° | 0.2° |
| C3 | C2 | C1 | H4 | 179.7° | 179.7° |
| C4 | C5 | C | H1 | 180.0° | 180.0° |
| C4 | C5 | C | C1 | 1.5° | 0.0° |
| C4 | C5 | C | H3 | 178.5° | 180.0° |
| F | C2 | C1 | C | 179.8° | 180.0° |
| F | C2 | C1 | H4 | 0.2° | 0.1° |
| C2 | C1 | C | C5 | 1.0° | 0.0° |
| C2 | C1 | C | H4 | 180.0° | 179.9° |
| C2 | C1 | C | H3 | 179.0° | 179.9° |
| C5 | C | C1 | H3 | 180.0° | 180.0° |
| C5 | C | C1 | H4 | 178.9° | 179.9° |
| C1 | C | C5 | H1 | 178.5° | 180.0° |
| H1 | C5 | C | H3 | 1.5° | 0.0° |
| H3 | C | C1 | H4 | 1.1° | 0.0° |
| H5 | O1 | N1 | H6 | 121.7° | 0.1° |
