VUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C3 | doub | 1.33Å | 1.32Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | S | sing | 1.76Å | 1.67Å | Aromatic |
| C1 | C2 | doub | 1.33Å | 1.30Å | Aromatic |
| S | C2 | sing | 1.76Å | 1.70Å | Aromatic |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | N | sing | 1.46Å | 1.49Å | |
| N | C6 | sing | 1.38Å | 1.37Å | |
| N2 | C6 | doub | 1.30Å | 1.37Å | |
| C6 | N1 | sing | 1.37Å | 1.39Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C | C1 | 113.4° | 115.0° |
| C | C3 | S | 111.1° | 109.5° |
| C | C3 | H13 | 124.4° | 125.3° |
| C3 | C | H15 | 123.3° | 122.5° |
| C | C1 | C2 | 111.4° | 114.9° |
| C | C1 | H8 | 124.3° | 122.6° |
| C1 | C | H15 | 123.3° | 122.5° |
| C3 | S | C2 | 91.8° | 91.0° |
| S | C3 | H13 | 124.4° | 125.2° |
| C1 | C2 | S | 112.3° | 109.6° |
| C1 | C2 | C4 | 127.2° | 125.2° |
| C2 | C1 | H8 | 124.3° | 122.6° |
| S | C2 | C4 | 120.2° | 125.2° |
| C2 | C4 | C5 | 113.8° | 109.5° |
| C2 | C4 | H11 | 108.4° | 109.4° |
| C2 | C4 | H12 | 108.4° | 109.5° |
| C4 | C5 | N | 116.4° | 109.5° |
| C4 | C5 | H9 | 107.7° | 109.5° |
| C4 | C5 | H10 | 107.7° | 109.4° |
| C5 | C4 | H11 | 108.4° | 109.5° |
| C5 | C4 | H12 | 108.4° | 109.5° |
| C5 | N | C6 | 125.8° | 120.0° |
| N | C5 | H9 | 107.7° | 109.5° |
| N | C5 | H10 | 107.7° | 109.5° |
| C5 | N | H14 | 117.1° | 120.0° |
| N | C6 | N2 | 119.8° | 120.0° |
| N | C6 | N1 | 121.7° | 120.0° |
| C6 | N | H14 | 117.1° | 120.0° |
| N2 | C6 | N1 | 118.5° | 120.1° |
| C6 | N2 | H5 | 112.0° | 120.0° |
| C6 | N1 | C7 | 127.1° | 120.0° |
| C6 | N1 | H1 | 116.4° | 120.1° |
| N1 | C7 | C8 | 119.7° | 117.5° |
| N1 | C7 | C9 | 113.9° | 117.5° |
| C7 | N1 | H1 | 116.5° | 120.0° |
| N1 | C7 | H2 | 117.8° | 115.5° |
| C7 | C8 | C9 | 60.8° | 60.0° |
| C8 | C7 | C9 | 58.7° | 60.0° |
| C8 | C7 | H2 | 116.6° | 117.5° |
| C7 | C8 | H3 | 119.9° | 117.5° |
| C7 | C8 | H4 | 119.9° | 117.5° |
| C8 | C9 | C7 | 60.4° | 60.0° |
| C9 | C8 | H3 | 119.8° | 117.5° |
| C9 | C8 | H4 | 119.8° | 117.5° |
| C8 | C9 | H6 | 119.9° | 117.5° |
| C8 | C9 | H7 | 119.9° | 117.5° |
| C9 | C7 | H2 | 116.4° | 117.5° |
| C7 | C9 | H6 | 119.9° | 117.5° |
| C7 | C9 | H7 | 119.9° | 117.5° |
| H3 | C8 | H4 | 109.5° | 115.6° |
| H6 | C9 | H7 | 109.5° | 115.6° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H11 | C4 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C | C1 | H15 | 180.0° | 179.5° |
| C | C3 | S | H13 | 180.0° | 179.7° |
| C3 | C | C1 | C2 | 1.2° | 0.5° |
| C | C3 | S | C2 | 1.0° | 0.3° |
| C3 | C | C1 | H8 | 178.8° | 179.8° |
| C1 | C | C3 | S | 0.1° | 0.5° |
| C | C1 | C2 | H8 | 180.0° | 179.7° |
| C | C1 | C2 | S | 1.9° | 0.3° |
| C | C1 | C2 | C4 | 171.1° | 179.7° |
| C1 | C | C3 | H13 | 179.9° | 179.9° |
| C3 | S | C2 | C1 | 1.7° | 0.0° |
| C3 | S | C2 | C4 | 171.9° | 180.0° |
| S | C3 | C | H15 | 179.8° | 180.0° |
| C1 | C2 | S | C4 | 173.6° | 180.0° |
| C1 | C2 | C4 | C5 | 135.9° | 90.0° |
| C1 | C2 | C4 | H11 | 15.2° | 30.0° |
| C1 | C2 | C4 | H12 | 103.5° | 150.0° |
| C2 | C1 | C | H15 | 178.8° | 179.9° |
| S | C2 | C4 | C5 | 36.7° | 90.0° |
| S | C2 | C1 | H8 | 178.1° | 180.0° |
| S | C2 | C4 | H11 | 157.3° | 150.0° |
| S | C2 | C4 | H12 | 83.9° | 30.0° |
| C2 | S | C3 | H13 | 179.0° | 179.9° |
| C2 | C4 | C5 | H11 | 120.6° | 120.0° |
| C2 | C4 | C5 | H12 | 120.6° | 120.0° |
| C2 | C4 | C5 | N | 90.5° | 180.0° |
| C4 | C2 | C1 | H8 | 8.9° | 0.0° |
| C2 | C4 | C5 | H9 | 148.6° | 60.0° |
| C2 | C4 | C5 | H10 | 30.6° | 60.0° |
| C2 | C4 | H11 | H12 | 118.0° | 120.0° |
| C4 | C5 | N | H9 | 121.0° | 120.0° |
| C4 | C5 | N | H10 | 121.0° | 120.0° |
| C4 | C5 | N | C6 | 44.1° | 180.0° |
| C4 | C5 | H9 | H10 | 116.9° | 120.0° |
| C5 | C4 | H11 | H12 | 118.0° | 120.0° |
| C4 | C5 | N | H14 | 135.9° | 0.1° |
| C5 | N | C6 | H14 | 180.0° | 180.0° |
| C5 | N | C6 | N2 | 1.9° | 0.0° |
| C5 | N | C6 | N1 | 177.7° | 180.0° |
| N | C5 | H9 | H10 | 116.8° | 120.0° |
| N | C5 | C4 | H11 | 30.2° | 60.0° |
| N | C5 | C4 | H12 | 148.9° | 60.0° |
| N | C6 | N2 | N1 | 179.6° | 179.9° |
| N | C6 | N1 | C7 | 3.8° | 180.0° |
| N | C6 | N1 | H1 | 176.2° | 0.3° |
| N | C6 | N2 | H5 | 179.6° | 180.0° |
| C6 | N | C5 | H9 | 76.9° | 60.0° |
| C6 | N | C5 | H10 | 165.1° | 60.0° |
| N2 | C6 | N1 | C7 | 175.8° | 0.1° |
| N2 | C6 | N1 | H1 | 4.2° | 179.7° |
| N2 | C6 | N | H14 | 178.1° | 179.9° |
| C6 | N1 | C7 | H1 | 180.0° | 179.7° |
| C6 | N1 | C7 | C8 | 151.6° | 136.6° |
| C6 | N1 | C7 | C9 | 142.0° | 154.7° |
| C6 | N1 | C7 | H2 | 0.3° | 9.0° |
| N1 | C6 | N2 | H5 | 0.0° | 0.1° |
| N1 | C6 | N | H14 | 2.3° | 0.0° |
| N1 | C7 | C8 | C9 | 101.5° | 107.5° |
| N1 | C7 | C8 | H2 | 152.3° | 144.9° |
| N1 | C7 | C9 | H2 | 142.2° | 145.0° |
| N1 | C7 | C8 | H3 | 148.8° | 145.0° |
| N1 | C7 | C8 | H4 | 8.2° | 0.0° |
| N1 | C7 | C9 | H6 | 139.0° | 0.0° |
| N1 | C7 | C9 | H7 | 1.8° | 145.1° |
| C7 | C8 | C9 | H3 | 109.7° | 107.5° |
| C7 | C8 | C9 | H4 | 109.7° | 107.5° |
| C8 | C7 | C9 | H2 | 106.4° | 107.5° |
| C8 | C7 | N1 | H1 | 28.4° | 43.7° |
| C7 | C8 | H3 | H4 | 144.3° | 145.8° |
| C7 | C8 | C9 | H6 | 109.6° | 107.5° |
| C7 | C8 | C9 | H7 | 109.6° | 107.4° |
| C9 | C8 | H3 | H4 | 144.2° | 145.7° |
| C8 | C9 | H6 | H7 | 144.5° | 145.7° |
| C9 | C7 | N1 | H1 | 38.0° | 24.9° |
| C7 | C9 | H6 | H7 | 144.5° | 145.7° |
| H1 | N1 | C7 | H2 | 179.7° | 170.7° |
| H2 | C7 | C8 | H3 | 3.5° | 0.1° |
| H2 | C7 | C8 | H4 | 144.1° | 145.0° |
| H2 | C7 | C9 | H6 | 3.2° | 145.0° |
| H2 | C7 | C9 | H7 | 144.0° | 0.0° |
| H3 | C8 | C9 | H6 | 0.1° | 145.0° |
| H3 | C8 | C9 | H7 | 140.7° | 0.0° |
| H4 | C8 | C9 | H6 | 140.7° | 0.0° |
| H4 | C8 | C9 | H7 | 0.1° | 145.0° |
| H8 | C1 | C | H15 | 1.2° | 0.2° |
| H9 | C5 | C4 | H11 | 90.8° | 60.0° |
| H9 | C5 | C4 | H12 | 28.0° | 180.0° |
| H9 | C5 | N | H14 | 103.1° | 120.0° |
| H10 | C5 | C4 | H11 | 151.2° | 180.0° |
| H10 | C5 | C4 | H12 | 90.1° | 60.0° |
| H10 | C5 | N | H14 | 14.9° | 119.9° |
| H13 | C3 | C | H15 | 0.1° | 0.3° |
