VGU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C5 | doub | 1.38Å | 1.34Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.32Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.35Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.48Å | |
| C6 | O | doub | 1.22Å | 1.20Å | |
| C6 | N | sing | 1.35Å | 1.37Å | |
| N | C7 | doub | 1.30Å | 1.46Å | |
| C7 | C8 | sing | 1.49Å | 1.51Å | |
| N1 | C8 | sing | 1.35Å | 1.42Å | |
| N1 | O2 | sing | 1.42Å | 1.33Å | |
| C8 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| C | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C | C1 | 118.3° | 120.3° |
| C | C5 | C4 | 120.5° | 120.1° |
| C | C5 | H4 | 119.8° | 120.0° |
| C5 | C | H8 | 120.9° | 119.8° |
| C | C1 | C2 | 121.7° | 120.1° |
| C | C1 | H3 | 119.1° | 119.9° |
| C1 | C | H8 | 120.9° | 119.9° |
| C5 | C4 | C3 | 119.5° | 119.9° |
| C4 | C5 | H4 | 119.7° | 119.9° |
| C5 | C4 | H5 | 120.2° | 120.0° |
| C1 | C2 | C3 | 118.3° | 119.9° |
| C2 | C1 | H3 | 119.2° | 119.9° |
| C1 | C2 | H6 | 120.9° | 120.1° |
| C4 | C3 | C2 | 121.7° | 119.7° |
| C4 | C3 | C6 | 122.2° | 120.1° |
| C3 | C4 | H5 | 120.3° | 120.1° |
| C2 | C3 | C6 | 115.8° | 120.2° |
| C3 | C2 | H6 | 120.9° | 120.0° |
| C3 | C6 | O | 119.7° | 120.0° |
| C3 | C6 | N | 120.1° | 120.0° |
| O | C6 | N | 120.0° | 120.0° |
| C6 | N | C7 | 116.2° | 120.0° |
| N | C7 | C8 | 116.6° | 120.0° |
| N | C7 | H2 | 121.7° | 120.0° |
| C7 | C8 | N1 | 114.3° | 120.0° |
| C7 | C8 | O1 | 123.9° | 120.0° |
| C8 | C7 | H2 | 121.7° | 120.0° |
| C8 | N1 | O2 | 115.9° | 119.9° |
| N1 | C8 | O1 | 121.7° | 120.0° |
| C8 | N1 | H1 | 122.0° | 120.0° |
| O2 | N1 | H1 | 122.1° | 120.0° |
| N1 | O2 | H7 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C | C1 | H8 | 180.0° | 180.0° |
| C | C5 | C4 | H4 | 180.0° | 179.7° |
| C5 | C | C1 | C2 | 0.2° | 0.0° |
| C | C5 | C4 | C3 | 0.4° | 0.2° |
| C5 | C | C1 | H3 | 179.8° | 179.7° |
| C | C5 | C4 | H5 | 179.6° | 179.7° |
| C1 | C | C5 | C4 | 0.4° | 0.0° |
| C | C1 | C2 | H3 | 180.0° | 179.7° |
| C | C1 | C2 | C3 | 1.5° | 0.2° |
| C1 | C | C5 | H4 | 179.6° | 179.7° |
| C | C1 | C2 | H6 | 178.5° | 179.8° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.7° | 0.5° |
| C5 | C4 | C3 | C6 | 171.5° | 180.0° |
| C4 | C5 | C | H8 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 2.2° | 0.5° |
| C1 | C2 | C3 | H6 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 171.4° | 180.0° |
| C2 | C1 | C | H8 | 179.8° | 180.0° |
| C4 | C3 | C2 | C6 | 173.6° | 179.5° |
| C4 | C3 | C6 | O | 163.4° | 0.0° |
| C4 | C3 | C6 | N | 12.8° | 180.0° |
| C3 | C4 | C5 | H4 | 179.6° | 180.0° |
| C4 | C3 | C2 | H6 | 177.8° | 179.5° |
| C2 | C3 | C6 | O | 10.2° | 179.5° |
| C2 | C3 | C6 | N | 173.7° | 0.5° |
| C3 | C2 | C1 | H3 | 178.6° | 180.0° |
| C2 | C3 | C4 | H5 | 178.3° | 179.5° |
| C3 | C6 | O | N | 176.2° | 180.0° |
| C3 | C6 | N | C7 | 179.8° | 180.0° |
| C6 | C3 | C4 | H5 | 8.5° | 0.0° |
| C6 | C3 | C2 | H6 | 8.6° | 0.0° |
| O | C6 | N | C7 | 3.7° | 0.0° |
| C6 | N | C7 | C8 | 171.2° | 180.0° |
| C6 | N | C7 | H2 | 8.8° | 0.0° |
| N | C7 | C8 | H2 | 180.0° | 179.9° |
| N | C7 | C8 | N1 | 115.6° | 180.0° |
| N | C7 | C8 | O1 | 66.1° | 0.0° |
| C7 | C8 | N1 | O1 | 178.3° | 180.0° |
| C7 | C8 | N1 | O2 | 74.5° | 180.0° |
| C7 | C8 | N1 | H1 | 105.5° | 0.3° |
| C8 | N1 | O2 | H1 | 180.0° | 179.7° |
| N1 | C8 | C7 | H2 | 64.4° | 0.1° |
| C8 | N1 | O2 | H7 | 180.0° | 180.0° |
| O2 | N1 | C8 | O1 | 103.8° | 0.0° |
| O1 | C8 | N1 | H1 | 76.2° | 179.7° |
| O1 | C8 | C7 | H2 | 113.9° | 180.0° |
| H1 | N1 | O2 | H7 | 0.0° | 0.3° |
| H3 | C1 | C2 | H6 | 1.4° | 0.0° |
| H3 | C1 | C | H8 | 0.2° | 0.3° |
| H4 | C5 | C4 | H5 | 0.4° | 0.0° |
| H4 | C5 | C | H8 | 0.4° | 0.3° |
