VFH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.37Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| O | C3 | doub | 1.22Å | 1.25Å | |
| C4 | C3 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.46Å | |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.38Å | 1.39Å | |
| C2 | C1 | doub | 1.35Å | 1.36Å | |
| N | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 120.5° | 120.5° |
| C8 | C9 | C4 | 120.2° | 119.6° |
| C8 | C9 | H7 | 119.9° | 120.2° |
| C9 | C8 | H8 | 119.8° | 119.7° |
| C8 | C7 | C6 | 120.3° | 120.7° |
| C7 | C8 | H8 | 119.7° | 119.8° |
| C8 | C7 | H9 | 119.8° | 119.7° |
| C9 | C4 | C3 | 121.5° | 121.5° |
| C9 | C4 | C5 | 119.0° | 120.1° |
| C4 | C9 | H7 | 119.9° | 120.2° |
| C7 | C6 | C5 | 119.9° | 119.7° |
| C7 | C6 | H6 | 120.0° | 120.2° |
| C6 | C7 | H9 | 119.8° | 119.6° |
| O | C3 | C4 | 121.7° | 121.1° |
| O | C3 | C2 | 122.5° | 121.1° |
| C3 | C4 | C5 | 119.5° | 118.5° |
| C4 | C3 | C2 | 115.8° | 117.8° |
| C4 | C5 | C6 | 120.0° | 119.3° |
| C4 | C5 | N | 119.6° | 119.5° |
| C3 | C2 | C1 | 122.1° | 120.1° |
| C3 | C2 | H5 | 118.9° | 120.0° |
| C6 | C5 | N | 120.4° | 121.1° |
| C5 | C6 | H6 | 120.0° | 120.1° |
| C5 | N | C1 | 123.2° | 121.6° |
| C5 | N | H1 | 118.4° | 119.3° |
| C2 | C1 | N | 119.8° | 122.6° |
| C2 | C1 | C | 123.9° | 118.7° |
| C1 | C2 | H5 | 119.0° | 120.0° |
| N | C1 | C | 116.1° | 118.7° |
| C1 | N | H1 | 118.4° | 119.2° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H4 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.4° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H8 | 180.0° | 179.5° |
| C8 | C9 | C4 | H7 | 180.0° | 179.6° |
| C9 | C8 | C7 | C6 | 0.5° | 0.2° |
| C8 | C9 | C4 | C3 | 176.9° | 179.6° |
| C8 | C9 | C4 | C5 | 1.0° | 0.5° |
| C9 | C8 | C7 | H9 | 179.5° | 179.8° |
| C7 | C8 | C9 | C4 | 0.5° | 0.5° |
| C8 | C7 | C6 | H9 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.9° | 0.0° |
| C8 | C7 | C6 | H6 | 179.1° | 180.0° |
| C7 | C8 | C9 | H7 | 179.6° | 179.1° |
| C9 | C4 | C3 | O | 0.4° | 0.8° |
| C9 | C4 | C3 | C5 | 177.9° | 179.2° |
| C9 | C4 | C3 | C2 | 179.4° | 180.0° |
| C9 | C4 | C5 | C6 | 0.6° | 0.2° |
| C9 | C4 | C5 | N | 179.4° | 179.8° |
| C4 | C9 | C8 | H8 | 179.5° | 180.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | N | 178.4° | 180.0° |
| C6 | C7 | C8 | H8 | 179.5° | 179.7° |
| O | C3 | C4 | C2 | 179.7° | 179.2° |
| O | C3 | C4 | C5 | 178.3° | 180.0° |
| O | C3 | C2 | C1 | 179.6° | 179.7° |
| O | C3 | C2 | H5 | 0.4° | 0.3° |
| C3 | C4 | C5 | C6 | 177.3° | 179.4° |
| C3 | C4 | C5 | N | 1.4° | 0.6° |
| C4 | C3 | C2 | C1 | 0.6° | 0.6° |
| C4 | C3 | C2 | H5 | 179.4° | 179.4° |
| C3 | C4 | C9 | H7 | 3.1° | 0.0° |
| C5 | C4 | C3 | C2 | 1.5° | 0.8° |
| C4 | C5 | C6 | N | 178.8° | 180.0° |
| C4 | C5 | N | C1 | 0.8° | 0.0° |
| C4 | C5 | N | H1 | 179.2° | 179.7° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C5 | C4 | C9 | H7 | 179.0° | 179.2° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | N | 2.8° | 0.0° |
| C3 | C2 | C1 | C | 172.3° | 179.9° |
| C6 | C5 | N | C1 | 179.6° | 180.0° |
| C6 | C5 | N | H1 | 0.4° | 0.3° |
| C5 | C6 | C7 | H9 | 179.1° | 180.0° |
| C5 | N | C1 | C2 | 3.0° | 0.3° |
| C5 | N | C1 | H1 | 180.0° | 179.7° |
| C5 | N | C1 | C | 172.5° | 179.8° |
| N | C5 | C6 | H6 | 1.6° | 0.0° |
| C2 | C1 | N | C | 175.4° | 180.0° |
| C2 | C1 | N | H1 | 177.0° | 180.0° |
| C2 | C1 | C | H2 | 180.0° | 89.9° |
| C2 | C1 | C | H3 | 60.0° | 30.0° |
| C2 | C1 | C | H4 | 60.0° | 150.0° |
| N | C1 | C | H2 | 4.8° | 90.1° |
| N | C1 | C | H3 | 124.8° | 150.0° |
| N | C1 | C | H4 | 115.2° | 30.0° |
| N | C1 | C2 | H5 | 177.2° | 180.0° |
| C | C1 | N | H1 | 7.5° | 0.0° |
| C1 | C | H2 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C | C1 | C2 | H5 | 7.8° | 0.0° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
| H6 | C6 | C7 | H9 | 0.9° | 0.0° |
| H7 | C9 | C8 | H8 | 0.5° | 0.3° |
| H8 | C8 | C7 | H9 | 0.5° | 0.3° |
