VVD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C3 | sing | 1.40Å | 1.42Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | F1 | sing | 1.35Å | 1.36Å | |
| C6 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.49Å | |
| C9 | O2 | doub | 1.21Å | 1.25Å | |
| C9 | O3 | sing | 1.35Å | 1.25Å | |
| C3 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 121.8° | 120.0° |
| C1 | C2 | N1 | 116.0° | 120.0° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| O1 | C2 | N1 | 122.2° | 120.0° |
| C2 | N1 | C3 | 127.5° | 120.0° |
| C2 | N1 | H4 | 116.3° | 120.0° |
| N1 | C3 | C4 | 118.8° | 120.0° |
| N1 | C3 | C8 | 121.4° | 119.9° |
| C3 | N1 | H4 | 116.3° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.2° |
| C4 | C3 | C8 | 119.8° | 120.1° |
| C3 | C4 | H5 | 119.8° | 119.9° |
| C4 | C5 | C6 | 118.7° | 120.2° |
| C5 | C4 | H5 | 119.8° | 119.9° |
| C4 | C5 | H6 | 120.7° | 119.9° |
| C5 | C6 | F1 | 117.6° | 120.1° |
| C5 | C6 | C7 | 122.8° | 119.9° |
| C6 | C5 | H6 | 120.6° | 119.9° |
| F1 | C6 | C7 | 119.6° | 120.0° |
| C6 | C7 | C8 | 118.3° | 119.7° |
| C6 | C7 | C9 | 121.4° | 120.1° |
| C8 | C7 | C9 | 120.2° | 120.1° |
| C7 | C8 | C3 | 120.0° | 119.8° |
| C7 | C8 | H7 | 120.0° | 120.1° |
| C7 | C9 | O2 | 117.6° | 120.0° |
| C7 | C9 | O3 | 117.7° | 120.0° |
| O2 | C9 | O3 | 124.8° | 120.0° |
| C9 | O3 | H8 | 109.5° | 117.0° |
| C3 | C8 | H7 | 120.0° | 120.2° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | N1 | 180.0° | 180.0° |
| C1 | C2 | N1 | C3 | 177.5° | 174.8° |
| C1 | C2 | N1 | H4 | 2.5° | 5.1° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C2 | N1 | C3 | 2.5° | 5.2° |
| O1 | C2 | N1 | H4 | 177.5° | 175.0° |
| O1 | C2 | C1 | H2 | 0.0° | 90.0° |
| O1 | C2 | C1 | H1 | 120.0° | 150.0° |
| O1 | C2 | C1 | H3 | 120.0° | 30.0° |
| C2 | N1 | C3 | H4 | 180.0° | 179.8° |
| C2 | N1 | C3 | C4 | 126.7° | 146.8° |
| C2 | N1 | C3 | C8 | 52.8° | 33.8° |
| N1 | C2 | C1 | H2 | 180.0° | 90.1° |
| N1 | C2 | C1 | H1 | 60.0° | 30.0° |
| N1 | C2 | C1 | H3 | 60.0° | 150.0° |
| N1 | C3 | C4 | C8 | 179.5° | 179.4° |
| N1 | C3 | C4 | C5 | 179.9° | 180.0° |
| N1 | C3 | C8 | C7 | 179.8° | 180.0° |
| N1 | C3 | C4 | H5 | 0.1° | 0.3° |
| N1 | C3 | C8 | H7 | 0.2° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C4 | C3 | C8 | C7 | 0.2° | 0.5° |
| C4 | C3 | N1 | H4 | 53.3° | 33.4° |
| C3 | C4 | C5 | H6 | 179.9° | 179.8° |
| C4 | C3 | C8 | H7 | 179.7° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | F1 | 179.2° | 179.9° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C3 | C8 | 0.3° | 0.5° |
| C5 | C6 | F1 | C7 | 179.5° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | C9 | 179.8° | 180.0° |
| C6 | C5 | C4 | H5 | 179.9° | 180.0° |
| F1 | C6 | C7 | C8 | 179.2° | 180.0° |
| F1 | C6 | C7 | C9 | 0.3° | 0.0° |
| F1 | C6 | C5 | H6 | 0.8° | 0.0° |
| C6 | C7 | C8 | C9 | 179.5° | 180.0° |
| C6 | C7 | C9 | O2 | 60.9° | 0.0° |
| C6 | C7 | C9 | O3 | 118.8° | 180.0° |
| C6 | C7 | C8 | C3 | 0.1° | 0.3° |
| C7 | C6 | C5 | H6 | 179.7° | 180.0° |
| C6 | C7 | C8 | H7 | 179.9° | 180.0° |
| C8 | C7 | C9 | O2 | 118.6° | 180.0° |
| C8 | C7 | C9 | O3 | 61.7° | 0.0° |
| C7 | C8 | C3 | H7 | 180.0° | 179.8° |
| C7 | C9 | O2 | O3 | 179.7° | 179.9° |
| C9 | C7 | C8 | C3 | 179.5° | 179.8° |
| C9 | C7 | C8 | H7 | 0.5° | 0.0° |
| C7 | C9 | O3 | H8 | 179.7° | 180.0° |
| O2 | C9 | O3 | H8 | 0.0° | 0.1° |
| C8 | C3 | N1 | H4 | 127.1° | 146.0° |
| C8 | C3 | C4 | H5 | 179.6° | 179.7° |
| H5 | C4 | C5 | H6 | 0.1° | 0.0° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
