VQU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N | doub | 1.32Å | 1.29Å | Aromatic |
| C4 | C | sing | 1.38Å | 1.31Å | Aromatic |
| N | C3 | sing | 1.32Å | 1.31Å | Aromatic |
| C | C1 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.35Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.35Å | Aromatic |
| C2 | C5 | sing | 1.51Å | 1.39Å | |
| C5 | N1 | sing | 1.48Å | 1.21Å | |
| C5 | S | sing | 1.84Å | 1.72Å | |
| N1 | C6 | sing | 1.46Å | 1.45Å | |
| S | C7 | sing | 1.84Å | 1.73Å | |
| O | C8 | doub | 1.21Å | 1.19Å | |
| C6 | C7 | sing | 1.55Å | 1.47Å | |
| C6 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | O1 | sing | 1.34Å | 1.19Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C4 | C | 122.3° | 120.8° |
| C4 | N | C3 | 121.7° | 121.7° |
| N | C4 | H9 | 118.9° | 119.6° |
| C4 | C | C1 | 117.4° | 119.1° |
| C | C4 | H9 | 118.8° | 119.6° |
| C4 | C | H11 | 121.3° | 120.4° |
| N | C3 | C2 | 120.4° | 120.8° |
| N | C3 | H10 | 119.8° | 119.6° |
| C | C1 | C2 | 121.0° | 118.5° |
| C | C1 | H6 | 119.5° | 120.8° |
| C1 | C | H11 | 121.3° | 120.5° |
| C3 | C2 | C1 | 117.4° | 119.1° |
| C3 | C2 | C5 | 123.9° | 120.4° |
| C2 | C3 | H10 | 119.8° | 119.6° |
| C1 | C2 | C5 | 118.7° | 120.4° |
| C2 | C1 | H6 | 119.5° | 120.8° |
| C2 | C5 | N1 | 123.9° | 110.8° |
| C2 | C5 | S | 120.1° | 110.8° |
| C2 | C5 | H7 | 91.0° | 110.8° |
| N1 | C5 | S | 115.9° | 102.6° |
| C5 | N1 | C6 | 110.5° | 115.0° |
| C5 | N1 | H1 | 109.2° | 111.0° |
| N1 | C5 | H7 | 91.1° | 110.8° |
| C5 | S | C7 | 92.9° | 94.0° |
| S | C5 | H7 | 90.8° | 110.8° |
| N1 | C6 | C7 | 113.3° | 113.1° |
| N1 | C6 | C8 | 110.0° | 108.8° |
| C6 | N1 | H1 | 109.2° | 111.0° |
| N1 | C6 | H8 | 107.4° | 108.8° |
| S | C7 | C6 | 101.0° | 101.4° |
| S | C7 | H3 | 111.5° | 111.0° |
| S | C7 | H4 | 111.6° | 111.1° |
| O | C8 | C6 | 112.7° | 120.0° |
| O | C8 | O1 | 131.1° | 120.0° |
| C7 | C6 | C8 | 112.1° | 108.8° |
| C6 | C7 | H3 | 111.5° | 111.0° |
| C6 | C7 | H4 | 111.5° | 111.0° |
| C7 | C6 | H8 | 107.1° | 108.7° |
| C6 | C8 | O1 | 116.2° | 120.0° |
| C8 | C6 | H8 | 106.5° | 108.6° |
| C8 | O1 | H5 | 109.5° | 117.0° |
| H3 | C7 | H4 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C4 | C | H9 | 180.0° | 179.7° |
| N | C4 | C | C1 | 0.3° | 0.0° |
| C4 | N | C3 | C2 | 0.2° | 0.6° |
| C4 | N | C3 | H10 | 179.8° | 179.9° |
| N | C4 | C | H11 | 179.7° | 180.0° |
| C | C4 | N | C3 | 0.2° | 0.3° |
| C4 | C | C1 | H11 | 180.0° | 180.0° |
| C4 | C | C1 | C2 | 0.4° | 0.0° |
| C4 | C | C1 | H6 | 179.6° | 179.7° |
| N | C3 | C2 | H10 | 180.0° | 179.5° |
| N | C3 | C2 | C1 | 0.3° | 0.6° |
| N | C3 | C2 | C5 | 178.4° | 179.4° |
| C3 | N | C4 | H9 | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 0.4° | 0.3° |
| C | C1 | C2 | H6 | 180.0° | 179.7° |
| C | C1 | C2 | C5 | 178.4° | 179.7° |
| C1 | C | C4 | H9 | 179.7° | 179.7° |
| C3 | C2 | C1 | C5 | 178.8° | 179.9° |
| C3 | C2 | C5 | N1 | 164.9° | 30.0° |
| C3 | C2 | C5 | S | 18.7° | 83.2° |
| C3 | C2 | C1 | H6 | 179.5° | 180.0° |
| C3 | C2 | C5 | H7 | 72.8° | 153.5° |
| C1 | C2 | C5 | N1 | 16.4° | 150.0° |
| C1 | C2 | C5 | S | 160.0° | 96.8° |
| C1 | C2 | C5 | H7 | 108.5° | 26.6° |
| C1 | C2 | C3 | H10 | 179.6° | 180.0° |
| C2 | C1 | C | H11 | 179.6° | 180.0° |
| C2 | C5 | N1 | S | 176.6° | 118.3° |
| C2 | C5 | N1 | H7 | 92.0° | 123.4° |
| C2 | C5 | S | H7 | 91.6° | 123.4° |
| C2 | C5 | N1 | C6 | 173.2° | 143.1° |
| C2 | C5 | S | C7 | 172.1° | 151.8° |
| C2 | C5 | N1 | H1 | 53.0° | 16.1° |
| C5 | C2 | C1 | H6 | 1.7° | 0.0° |
| C5 | C2 | C3 | H10 | 1.6° | 0.1° |
| N1 | C5 | S | H7 | 91.7° | 118.3° |
| C5 | N1 | C6 | H1 | 120.2° | 127.0° |
| N1 | C5 | S | C7 | 11.2° | 33.5° |
| C5 | N1 | C6 | C7 | 20.5° | 1.0° |
| C5 | N1 | C6 | C8 | 146.9° | 119.9° |
| C5 | N1 | C6 | H8 | 97.6° | 121.9° |
| S | C5 | N1 | C6 | 3.3° | 24.8° |
| C5 | S | C7 | C6 | 19.9° | 32.4° |
| S | C5 | N1 | H1 | 123.5° | 102.2° |
| C5 | S | C7 | H3 | 98.7° | 150.4° |
| C5 | S | C7 | H4 | 138.6° | 85.7° |
| N1 | C6 | C7 | S | 26.1° | 23.2° |
| N1 | C6 | C8 | O | 41.9° | 18.5° |
| N1 | C6 | C7 | C8 | 125.3° | 121.0° |
| N1 | C6 | C7 | H8 | 118.3° | 120.9° |
| N1 | C6 | C8 | H8 | 116.1° | 118.2° |
| N1 | C6 | C8 | O1 | 138.5° | 161.5° |
| N1 | C6 | C7 | H3 | 92.5° | 141.2° |
| N1 | C6 | C7 | H4 | 144.8° | 94.9° |
| C6 | N1 | C5 | H7 | 94.8° | 93.5° |
| S | C7 | C6 | H3 | 118.6° | 118.1° |
| S | C7 | C6 | H4 | 118.7° | 118.1° |
| S | C7 | C6 | C8 | 151.4° | 144.2° |
| S | C7 | H3 | H4 | 123.9° | 124.0° |
| C7 | S | C5 | H7 | 80.5° | 84.8° |
| S | C7 | C6 | H8 | 92.2° | 97.8° |
| O | C8 | C6 | C7 | 168.9° | 105.1° |
| O | C8 | C6 | O1 | 179.6° | 180.0° |
| O | C8 | O1 | H5 | 0.0° | 0.1° |
| O | C8 | C6 | H8 | 74.2° | 136.8° |
| C7 | C6 | C8 | H8 | 116.9° | 118.2° |
| C7 | C6 | C8 | O1 | 11.4° | 74.9° |
| C7 | C6 | N1 | H1 | 140.7° | 126.0° |
| C6 | C7 | H3 | H4 | 123.9° | 124.0° |
| C8 | C6 | N1 | H1 | 92.9° | 113.0° |
| C8 | C6 | C7 | H3 | 32.8° | 97.8° |
| C8 | C6 | C7 | H4 | 90.0° | 26.1° |
| C6 | C8 | O1 | H5 | 179.5° | 180.0° |
| O1 | C8 | C6 | H8 | 105.4° | 43.2° |
| H1 | N1 | C5 | H7 | 145.0° | 139.5° |
| H1 | N1 | C6 | H8 | 22.6° | 5.1° |
| H3 | C7 | C6 | H8 | 149.2° | 20.3° |
| H4 | C7 | C6 | H8 | 26.5° | 144.2° |
| H6 | C1 | C | H11 | 0.4° | 0.3° |
| H9 | C4 | C | H11 | 0.3° | 0.3° |
