VAV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N1 | sing | 1.47Å | 1.45Å | |
| N | N1 | sing | 1.28Å | 1.32Å | Aromatic |
| N | C2 | doub | 1.31Å | 1.36Å | Aromatic |
| F | C4 | sing | 1.40Å | 1.35Å | |
| N1 | C | sing | 1.37Å | 1.41Å | Aromatic |
| F1 | C4 | sing | 1.40Å | 1.35Å | |
| C4 | C2 | sing | 1.51Å | 1.49Å | |
| C4 | F2 | sing | 1.40Å | 1.36Å | |
| C2 | C1 | sing | 1.40Å | 1.43Å | Aromatic |
| C | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C | B | sing | 1.57Å | 1.47Å | |
| O | B | sing | 1.42Å | 1.31Å | |
| B | O1 | doub | 1.27Å | 1.31Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | N | 122.6° | 125.2° |
| C3 | N1 | C | 125.3° | 125.2° |
| N1 | C3 | H2 | 109.5° | 109.5° |
| N1 | C3 | H3 | 109.5° | 109.4° |
| N1 | C3 | H4 | 109.4° | 109.5° |
| N1 | N | C2 | 105.9° | 111.0° |
| N | N1 | C | 112.0° | 109.6° |
| N | C2 | C4 | 122.8° | 126.0° |
| N | C2 | C1 | 111.3° | 107.8° |
| F | C4 | F1 | 104.0° | 109.5° |
| F | C4 | C2 | 114.4° | 109.5° |
| F | C4 | F2 | 105.4° | 109.5° |
| N1 | C | C1 | 106.6° | 106.2° |
| N1 | C | B | 126.4° | 126.9° |
| F1 | C4 | C2 | 111.7° | 109.4° |
| F1 | C4 | F2 | 104.6° | 109.5° |
| C2 | C4 | F2 | 115.7° | 109.5° |
| C4 | C2 | C1 | 125.9° | 126.1° |
| C2 | C1 | C | 104.2° | 105.4° |
| C2 | C1 | H1 | 127.9° | 127.3° |
| C1 | C | B | 127.0° | 126.9° |
| C | C1 | H1 | 127.9° | 127.3° |
| C | B | O | 124.4° | 120.0° |
| C | B | O1 | 123.4° | 120.0° |
| O | B | O1 | 112.1° | 120.0° |
| B | O | H5 | 109.5° | 117.0° |
| H2 | C3 | H3 | 109.4° | 109.4° |
| H2 | C3 | H4 | 109.5° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N1 | N | C | 179.9° | 179.8° |
| C3 | N1 | N | C2 | 179.9° | 179.7° |
| C3 | N1 | C | C1 | 179.4° | 180.0° |
| C3 | N1 | C | B | 2.7° | 0.0° |
| N1 | C3 | H2 | H3 | 120.0° | 119.9° |
| N1 | C3 | H2 | H4 | 120.0° | 120.0° |
| N1 | C3 | H3 | H4 | 120.0° | 120.0° |
| N1 | N | C2 | C4 | 177.1° | 179.8° |
| N1 | N | C2 | C1 | 0.5° | 0.3° |
| N | N1 | C | C1 | 0.5° | 0.2° |
| N | N1 | C | B | 177.4° | 179.8° |
| N | N1 | C3 | H2 | 0.0° | 89.7° |
| N | N1 | C3 | H3 | 120.0° | 30.2° |
| N | N1 | C3 | H4 | 120.0° | 150.3° |
| N | C2 | C4 | F | 36.9° | 30.1° |
| C2 | N | N1 | C | 0.0° | 0.0° |
| N | C2 | C4 | F1 | 80.9° | 150.1° |
| N | C2 | C4 | C1 | 177.2° | 179.9° |
| N | C2 | C4 | F2 | 159.7° | 89.9° |
| N | C2 | C1 | C | 0.7° | 0.4° |
| N | C2 | C1 | H1 | 179.2° | 180.0° |
| F | C4 | F1 | C2 | 123.9° | 120.0° |
| F | C4 | F1 | F2 | 110.3° | 120.0° |
| F | C4 | C2 | F2 | 122.8° | 120.1° |
| F | C4 | C2 | C1 | 145.9° | 150.0° |
| N1 | C | C1 | C2 | 0.7° | 0.4° |
| N1 | C | C1 | B | 177.9° | 180.0° |
| N1 | C | B | O | 40.4° | 180.0° |
| N1 | C | B | O1 | 140.5° | 0.0° |
| N1 | C | C1 | H1 | 179.3° | 180.0° |
| C | N1 | C3 | H2 | 179.9° | 90.0° |
| C | N1 | C3 | H3 | 60.1° | 150.0° |
| C | N1 | C3 | H4 | 59.9° | 30.0° |
| F1 | C4 | C2 | F2 | 119.4° | 120.0° |
| F1 | C4 | C2 | C1 | 96.3° | 30.0° |
| C4 | C2 | C1 | C | 176.7° | 179.7° |
| C4 | C2 | C1 | H1 | 3.3° | 0.1° |
| F2 | C4 | C2 | C1 | 23.1° | 89.9° |
| C2 | C1 | C | H1 | 180.0° | 179.6° |
| C2 | C1 | C | B | 177.2° | 179.6° |
| C1 | C | B | O | 137.1° | 0.0° |
| C1 | C | B | O1 | 42.0° | 180.0° |
| C | B | O | O1 | 179.2° | 180.0° |
| B | C | C1 | H1 | 2.8° | 0.0° |
| C | B | O | H5 | 179.2° | 180.0° |
| O1 | B | O | H5 | 0.0° | 0.0° |
| H2 | C3 | H3 | H4 | 120.0° | 120.0° |
