VO5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.36Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.32Å | |
| C2 | S | sing | 1.76Å | 1.64Å | |
| C8 | O2 | sing | 1.43Å | 1.38Å | |
| O | S | doub | 1.42Å | 1.36Å | |
| S | O1 | doub | 1.42Å | 1.35Å | |
| S | N | sing | 1.66Å | 1.60Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| N | C1 | sing | 1.47Å | 1.45Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.5° | 120.1° |
| C5 | C4 | C3 | 120.6° | 120.1° |
| C4 | C5 | H6 | 119.8° | 119.9° |
| C5 | C4 | H8 | 119.7° | 120.0° |
| C5 | C6 | C7 | 117.8° | 119.9° |
| C6 | C5 | H6 | 119.8° | 120.0° |
| C5 | C6 | H7 | 121.1° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.1° |
| C3 | C4 | H8 | 119.7° | 119.9° |
| C4 | C3 | H9 | 119.7° | 120.0° |
| C6 | C7 | C2 | 123.8° | 119.9° |
| C6 | C7 | O2 | 123.6° | 120.0° |
| C7 | C6 | H7 | 121.1° | 120.0° |
| C3 | C2 | C7 | 116.6° | 119.9° |
| C3 | C2 | S | 118.9° | 120.0° |
| C2 | C3 | H9 | 119.6° | 120.0° |
| C2 | C7 | O2 | 112.7° | 120.0° |
| C7 | C2 | S | 124.5° | 120.0° |
| C7 | O2 | C8 | 120.0° | 117.0° |
| C2 | S | O | 107.2° | 106.4° |
| C2 | S | O1 | 108.3° | 106.4° |
| C2 | S | N | 105.6° | 107.2° |
| O2 | C8 | H1 | 109.5° | 109.4° |
| O2 | C8 | H2 | 109.5° | 109.5° |
| O2 | C8 | H3 | 109.5° | 109.4° |
| O | S | O1 | 119.5° | 123.2° |
| O | S | N | 108.4° | 106.4° |
| O1 | S | N | 107.0° | 106.4° |
| S | N | C1 | 124.2° | 120.0° |
| S | N | H10 | 105.6° | 120.0° |
| C | C1 | N | 110.0° | 109.4° |
| C | C1 | H4 | 109.3° | 109.5° |
| C | C1 | H5 | 109.4° | 109.5° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.4° | 109.5° |
| C1 | C | H13 | 109.5° | 109.4° |
| N | C1 | H4 | 109.4° | 109.4° |
| N | C1 | H5 | 109.3° | 109.5° |
| C1 | N | H10 | 105.7° | 120.0° |
| H1 | C8 | H2 | 109.5° | 109.5° |
| H1 | C8 | H3 | 109.5° | 109.5° |
| H2 | C8 | H3 | 109.4° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C4 | C3 | H8 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.6° |
| C4 | C5 | C6 | H7 | 179.8° | 180.0° |
| C5 | C4 | C3 | H9 | 179.2° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.1° | 0.0° |
| C5 | C6 | C7 | O2 | 179.5° | 179.8° |
| C6 | C5 | C4 | H8 | 179.8° | 180.0° |
| C4 | C3 | C2 | H9 | 180.0° | 179.5° |
| C4 | C3 | C2 | C7 | 0.9° | 0.6° |
| C4 | C3 | C2 | S | 178.0° | 179.4° |
| C3 | C4 | C5 | H6 | 179.8° | 180.0° |
| C6 | C7 | C2 | C3 | 0.4° | 0.3° |
| C6 | C7 | C2 | O2 | 179.6° | 179.7° |
| C6 | C7 | C2 | S | 178.4° | 179.7° |
| C6 | C7 | O2 | C8 | 0.4° | 0.3° |
| C7 | C6 | C5 | H6 | 179.8° | 179.7° |
| C3 | C2 | C7 | S | 178.8° | 180.0° |
| C3 | C2 | C7 | O2 | 179.9° | 180.0° |
| C3 | C2 | S | O | 3.4° | 131.5° |
| C3 | C2 | S | O1 | 133.6° | 1.4° |
| C3 | C2 | S | N | 112.0° | 115.0° |
| C2 | C3 | C4 | H8 | 179.2° | 179.7° |
| C2 | C7 | O2 | C8 | 179.2° | 180.0° |
| C7 | C2 | S | O | 177.8° | 48.6° |
| C7 | C2 | S | O1 | 47.6° | 178.5° |
| C7 | C2 | S | N | 66.8° | 65.0° |
| C2 | C7 | C6 | H7 | 179.9° | 180.0° |
| C7 | C2 | C3 | H9 | 179.1° | 180.0° |
| O2 | C7 | C2 | S | 1.2° | 0.0° |
| C7 | O2 | C8 | H1 | 180.0° | 60.0° |
| C7 | O2 | C8 | H2 | 60.0° | 180.0° |
| C7 | O2 | C8 | H3 | 60.0° | 60.0° |
| O2 | C7 | C6 | H7 | 0.5° | 0.3° |
| C2 | S | O | O1 | 123.6° | 122.9° |
| C2 | S | O | N | 113.5° | 114.1° |
| C2 | S | O1 | N | 113.4° | 114.1° |
| C2 | S | N | C1 | 57.1° | 65.0° |
| S | C2 | C3 | H9 | 2.0° | 0.0° |
| C2 | S | N | H10 | 179.1° | 115.0° |
| O2 | C8 | H1 | H2 | 120.0° | 120.0° |
| O2 | C8 | H1 | H3 | 120.0° | 119.9° |
| O2 | C8 | H2 | H3 | 120.0° | 120.0° |
| O | S | O1 | N | 123.6° | 123.0° |
| O | S | N | C1 | 57.5° | 48.5° |
| O | S | N | H10 | 64.5° | 131.5° |
| O1 | S | N | C1 | 172.3° | 178.5° |
| O1 | S | N | H10 | 65.7° | 1.4° |
| S | N | C1 | C | 85.8° | 165.0° |
| S | N | C1 | H10 | 122.0° | 180.0° |
| S | N | C1 | H4 | 154.2° | 75.0° |
| S | N | C1 | H5 | 34.3° | 45.0° |
| C | C1 | N | H4 | 120.1° | 120.0° |
| C | C1 | N | H5 | 120.1° | 120.0° |
| C | C1 | H4 | H5 | 119.8° | 120.0° |
| C | C1 | N | H10 | 152.2° | 15.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 119.9° |
| C1 | C | H12 | H13 | 120.0° | 119.9° |
| N | C1 | H4 | H5 | 119.7° | 120.0° |
| N | C1 | C | H11 | 180.0° | 60.0° |
| N | C1 | C | H12 | 60.0° | 60.0° |
| N | C1 | C | H13 | 60.0° | 180.0° |
| H1 | C8 | H2 | H3 | 120.0° | 120.1° |
| H4 | C1 | N | H10 | 32.2° | 105.0° |
| H4 | C1 | C | H11 | 59.9° | 180.0° |
| H4 | C1 | C | H12 | 60.1° | 59.9° |
| H4 | C1 | C | H13 | 179.9° | 60.1° |
| H5 | C1 | N | H10 | 87.6° | 135.0° |
| H5 | C1 | C | H11 | 59.9° | 60.0° |
| H5 | C1 | C | H12 | 179.9° | 180.0° |
| H5 | C1 | C | H13 | 60.1° | 60.0° |
| H6 | C5 | C6 | H7 | 0.2° | 0.3° |
| H6 | C5 | C4 | H8 | 0.2° | 0.3° |
| H8 | C4 | C3 | H9 | 0.8° | 0.3° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
