V2O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | S17 | doub | 1.42Å | 1.43Å | |
| N16 | S17 | sing | 1.66Å | 1.60Å | |
| N16 | C15 | sing | 1.34Å | 1.37Å | |
| S17 | O18 | doub | 1.42Å | 1.43Å | |
| S17 | N13 | sing | 1.67Å | 1.64Å | |
| O20 | C15 | doub | 1.21Å | 1.22Å | |
| C15 | C14 | sing | 1.50Å | 1.53Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| N13 | C14 | sing | 1.47Å | 1.48Å | |
| N13 | C12 | sing | 1.40Å | 1.44Å | |
| F11 | C10 | sing | 1.35Å | 1.35Å | |
| C12 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| O27 | C24 | sing | 1.43Å | 1.44Å | |
| C24 | C26 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.53Å | 1.52Å | |
| C2 | O1 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C4 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | O21 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.42Å | Aromatic |
| C7 | O21 | sing | 1.36Å | 1.37Å | |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C23 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å | |
| N16 | H17 | sing | 0.97Å | 1.00Å | |
| O1 | H18 | sing | 0.97Å | 0.95Å | |
| O27 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | S17 | N16 | 111.0° | 107.1° |
| O19 | S17 | O18 | 116.2° | 123.8° |
| O19 | S17 | N13 | 110.2° | 107.1° |
| S17 | N16 | C15 | 116.2° | 107.6° |
| N16 | S17 | O18 | 112.5° | 107.2° |
| N16 | S17 | N13 | 94.7° | 102.3° |
| S17 | N16 | H17 | 121.9° | 126.3° |
| N16 | C15 | O20 | 123.9° | 122.7° |
| N16 | C15 | C14 | 110.4° | 114.7° |
| C15 | N16 | H17 | 121.9° | 126.2° |
| O18 | S17 | N13 | 110.1° | 107.3° |
| S17 | N13 | C14 | 113.8° | 104.2° |
| S17 | N13 | C12 | 121.0° | 127.9° |
| O20 | C15 | C14 | 125.7° | 122.6° |
| C15 | C14 | N13 | 104.6° | 111.2° |
| C15 | C14 | H1 | 110.7° | 109.1° |
| C15 | C14 | H2 | 110.7° | 109.1° |
| C25 | C24 | O27 | 107.7° | 109.5° |
| C25 | C24 | C26 | 110.7° | 109.5° |
| C25 | C24 | C23 | 111.0° | 109.4° |
| C24 | C25 | H7 | 109.5° | 109.4° |
| C24 | C25 | H8 | 109.5° | 109.5° |
| C24 | C25 | H9 | 109.5° | 109.5° |
| C14 | N13 | C12 | 122.9° | 127.9° |
| N13 | C14 | H1 | 110.7° | 109.2° |
| N13 | C14 | H2 | 110.7° | 109.1° |
| N13 | C12 | C10 | 120.9° | 119.7° |
| N13 | C12 | C2 | 120.9° | 119.7° |
| F11 | C10 | C12 | 118.7° | 120.2° |
| F11 | C10 | C9 | 117.6° | 120.2° |
| C10 | C12 | C2 | 118.2° | 120.6° |
| C12 | C10 | C9 | 123.7° | 119.6° |
| C12 | C2 | O1 | 120.0° | 119.5° |
| C12 | C2 | C3 | 120.3° | 120.9° |
| C10 | C9 | C8 | 123.1° | 121.1° |
| C10 | C9 | C4 | 117.6° | 119.5° |
| O27 | C24 | C26 | 107.8° | 109.5° |
| O27 | C24 | C23 | 108.4° | 109.5° |
| C24 | O27 | H19 | 109.5° | 114.0° |
| C26 | C24 | C23 | 111.2° | 109.5° |
| C24 | C26 | H10 | 109.5° | 109.5° |
| C24 | C26 | H11 | 109.5° | 109.5° |
| C24 | C26 | H12 | 109.5° | 109.5° |
| C24 | C23 | C22 | 114.3° | 109.5° |
| C24 | C23 | H5 | 108.3° | 109.5° |
| C24 | C23 | H6 | 108.3° | 109.5° |
| O1 | C2 | C3 | 119.6° | 119.6° |
| C2 | O1 | H18 | 109.5° | 114.0° |
| C2 | C3 | C4 | 121.4° | 119.9° |
| C2 | C3 | H13 | 119.3° | 120.0° |
| C8 | C9 | C4 | 119.2° | 119.4° |
| C9 | C8 | C7 | 119.7° | 119.7° |
| C9 | C8 | H16 | 120.1° | 120.2° |
| C9 | C4 | C3 | 118.8° | 119.6° |
| C9 | C4 | C5 | 118.7° | 119.4° |
| C8 | C7 | O21 | 121.9° | 119.6° |
| C8 | C7 | C6 | 121.3° | 120.8° |
| C7 | C8 | H16 | 120.2° | 120.1° |
| C23 | C22 | O21 | 107.5° | 109.5° |
| C23 | C22 | H3 | 110.0° | 109.5° |
| C23 | C22 | H4 | 109.9° | 109.4° |
| C22 | C23 | H5 | 108.2° | 109.4° |
| C22 | C23 | H6 | 108.3° | 109.5° |
| C22 | O21 | C7 | 117.5° | 117.0° |
| O21 | C22 | H3 | 110.0° | 109.4° |
| O21 | C22 | H4 | 109.9° | 109.5° |
| C3 | C4 | C5 | 122.5° | 121.0° |
| C4 | C3 | H13 | 119.3° | 120.1° |
| C4 | C5 | C6 | 120.8° | 119.8° |
| C4 | C5 | H14 | 119.6° | 120.1° |
| O21 | C7 | C6 | 116.8° | 119.5° |
| C7 | C6 | C5 | 120.3° | 120.9° |
| C7 | C6 | H15 | 119.9° | 119.6° |
| C6 | C5 | H14 | 119.6° | 120.1° |
| C5 | C6 | H15 | 119.8° | 119.5° |
| H1 | C14 | H2 | 109.5° | 109.1° |
| H3 | C22 | H4 | 109.5° | 109.5° |
| H5 | C23 | H6 | 109.4° | 109.5° |
| H7 | C25 | H8 | 109.5° | 109.5° |
| H7 | C25 | H9 | 109.5° | 109.5° |
| H8 | C25 | H9 | 109.4° | 109.5° |
| H10 | C26 | H11 | 109.5° | 109.4° |
| H10 | C26 | H12 | 109.5° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | S17 | N16 | O18 | 132.2° | 134.8° |
| O19 | S17 | N16 | N13 | 113.8° | 112.5° |
| O19 | S17 | N16 | C15 | 110.5° | 112.5° |
| O19 | S17 | O18 | N13 | 126.2° | 125.4° |
| O19 | S17 | N13 | C14 | 110.0° | 112.5° |
| O19 | S17 | N13 | C12 | 53.5° | 67.6° |
| O19 | S17 | N16 | H17 | 69.5° | 67.5° |
| S17 | N16 | C15 | H17 | 180.0° | 180.0° |
| N16 | S17 | O18 | N13 | 104.3° | 109.2° |
| S17 | N16 | C15 | O20 | 178.6° | 180.0° |
| S17 | N16 | C15 | C14 | 1.1° | 0.1° |
| N16 | S17 | N13 | C14 | 4.4° | 0.0° |
| N16 | S17 | N13 | C12 | 168.0° | 179.9° |
| C15 | N16 | S17 | O18 | 117.3° | 112.6° |
| C15 | N16 | S17 | N13 | 3.3° | 0.0° |
| N16 | C15 | O20 | C14 | 179.8° | 179.9° |
| N16 | C15 | C14 | N13 | 1.9° | 0.1° |
| N16 | C15 | C14 | H1 | 121.2° | 120.6° |
| N16 | C15 | C14 | H2 | 117.3° | 120.4° |
| O18 | S17 | N13 | C14 | 120.5° | 112.6° |
| O18 | S17 | N13 | C12 | 76.0° | 67.3° |
| O18 | S17 | N16 | H17 | 62.7° | 67.4° |
| S17 | N13 | C14 | C15 | 4.2° | 0.0° |
| S17 | N13 | C14 | C12 | 163.2° | 179.9° |
| S17 | N13 | C12 | C10 | 91.1° | 90.1° |
| S17 | N13 | C12 | C2 | 90.8° | 89.9° |
| S17 | N13 | C14 | H1 | 123.4° | 120.5° |
| S17 | N13 | C14 | H2 | 115.0° | 120.4° |
| N13 | S17 | N16 | H17 | 176.7° | 180.0° |
| O20 | C15 | C14 | N13 | 178.3° | 180.0° |
| O20 | C15 | C14 | H1 | 59.1° | 59.5° |
| O20 | C15 | C14 | H2 | 62.5° | 59.5° |
| O20 | C15 | N16 | H17 | 1.4° | 0.0° |
| C15 | C14 | N13 | H1 | 119.2° | 120.4° |
| C15 | C14 | N13 | H2 | 119.2° | 120.4° |
| C15 | C14 | N13 | C12 | 167.4° | 179.9° |
| C15 | C14 | H1 | H2 | 122.2° | 119.1° |
| C14 | C15 | N16 | H17 | 178.9° | 179.9° |
| C25 | C24 | O27 | C26 | 119.5° | 120.1° |
| C25 | C24 | O27 | C23 | 120.1° | 119.9° |
| C25 | C24 | C26 | C23 | 123.8° | 120.0° |
| C25 | C24 | C23 | C22 | 70.4° | 175.0° |
| C25 | C24 | C23 | H5 | 168.9° | 65.0° |
| C25 | C24 | C23 | H6 | 50.3° | 55.0° |
| C24 | C25 | H7 | H8 | 120.0° | 120.0° |
| C24 | C25 | H7 | H9 | 120.0° | 120.0° |
| C24 | C25 | H8 | H9 | 120.0° | 120.0° |
| C25 | C24 | C26 | H10 | 180.0° | 180.0° |
| C25 | C24 | C26 | H11 | 60.0° | 60.0° |
| C25 | C24 | C26 | H12 | 60.0° | 60.0° |
| C25 | C24 | O27 | H19 | 180.0° | 59.9° |
| C14 | N13 | C12 | C10 | 70.9° | 90.0° |
| C14 | N13 | C12 | C2 | 107.2° | 90.0° |
| N13 | C14 | H1 | H2 | 122.3° | 119.2° |
| N13 | C12 | C10 | F11 | 1.9° | 0.2° |
| N13 | C12 | C10 | C2 | 178.1° | 180.0° |
| N13 | C12 | C10 | C9 | 178.0° | 180.0° |
| N13 | C12 | C2 | O1 | 0.7° | 0.0° |
| N13 | C12 | C2 | C3 | 178.4° | 180.0° |
| C12 | N13 | C14 | H1 | 73.4° | 59.5° |
| C12 | N13 | C14 | H2 | 48.1° | 59.7° |
| F11 | C10 | C12 | C9 | 179.9° | 179.8° |
| F11 | C10 | C12 | C2 | 180.0° | 179.8° |
| F11 | C10 | C9 | C8 | 2.6° | 0.2° |
| F11 | C10 | C9 | C4 | 179.6° | 179.8° |
| C10 | C12 | C2 | O1 | 178.8° | 180.0° |
| C10 | C12 | C2 | C3 | 0.3° | 0.0° |
| C12 | C10 | C9 | C8 | 177.3° | 180.0° |
| C12 | C10 | C9 | C4 | 0.5° | 0.1° |
| C2 | C12 | C10 | C9 | 0.1° | 0.0° |
| C12 | C2 | O1 | C3 | 179.1° | 180.0° |
| C12 | C2 | C3 | C4 | 0.3° | 0.0° |
| C12 | C2 | C3 | H13 | 179.7° | 180.0° |
| C12 | C2 | O1 | H18 | 180.0° | 90.0° |
| C10 | C9 | C8 | C4 | 177.7° | 179.9° |
| C10 | C9 | C8 | C7 | 178.1° | 179.9° |
| C10 | C9 | C4 | C3 | 0.5° | 0.1° |
| C10 | C9 | C4 | C5 | 178.3° | 180.0° |
| C10 | C9 | C8 | H16 | 1.9° | 0.0° |
| O27 | C24 | C26 | C23 | 118.6° | 120.0° |
| O27 | C24 | C23 | C22 | 47.6° | 65.0° |
| O27 | C24 | C23 | H5 | 73.1° | 55.0° |
| O27 | C24 | C23 | H6 | 168.4° | 175.0° |
| O27 | C24 | C25 | H7 | 180.0° | 60.0° |
| O27 | C24 | C25 | H8 | 60.0° | 59.9° |
| O27 | C24 | C25 | H9 | 60.0° | 180.0° |
| O27 | C24 | C26 | H10 | 62.5° | 59.9° |
| O27 | C24 | C26 | H11 | 57.5° | 60.0° |
| O27 | C24 | C26 | H12 | 177.6° | 180.0° |
| C26 | C24 | C23 | C22 | 165.9° | 55.0° |
| C26 | C24 | C23 | H5 | 45.2° | 175.0° |
| C26 | C24 | C23 | H6 | 73.4° | 65.0° |
| C26 | C24 | C25 | H7 | 62.4° | 60.0° |
| C26 | C24 | C25 | H8 | 57.6° | 180.0° |
| C26 | C24 | C25 | H9 | 177.6° | 60.0° |
| C24 | C26 | H10 | H11 | 120.0° | 120.0° |
| C24 | C26 | H10 | H12 | 120.0° | 120.1° |
| C24 | C26 | H11 | H12 | 120.0° | 120.0° |
| C26 | C24 | O27 | H19 | 60.5° | 180.0° |
| C24 | C23 | C22 | H5 | 120.7° | 120.0° |
| C24 | C23 | C22 | H6 | 120.7° | 120.0° |
| C24 | C23 | C22 | O21 | 173.4° | 180.0° |
| C24 | C23 | C22 | H3 | 53.6° | 60.0° |
| C24 | C23 | C22 | H4 | 67.0° | 60.0° |
| C24 | C23 | H5 | H6 | 117.8° | 120.0° |
| C23 | C24 | C25 | H7 | 61.5° | 180.0° |
| C23 | C24 | C25 | H8 | 178.5° | 60.0° |
| C23 | C24 | C25 | H9 | 58.5° | 60.0° |
| C23 | C24 | C26 | H10 | 56.2° | 60.1° |
| C23 | C24 | C26 | H11 | 176.2° | 180.0° |
| C23 | C24 | C26 | H12 | 63.8° | 60.0° |
| C23 | C24 | O27 | H19 | 59.9° | 60.0° |
| O1 | C2 | C3 | C4 | 178.8° | 180.0° |
| O1 | C2 | C3 | H13 | 1.2° | 0.0° |
| C2 | C3 | C4 | C9 | 0.1° | 0.0° |
| C2 | C3 | C4 | H13 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 177.8° | 180.0° |
| C3 | C2 | O1 | H18 | 0.9° | 90.0° |
| C9 | C8 | C7 | H16 | 180.0° | 179.9° |
| C8 | C9 | C4 | C3 | 177.4° | 180.0° |
| C8 | C9 | C4 | C5 | 0.4° | 0.0° |
| C9 | C8 | C7 | O21 | 178.5° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C4 | C9 | C8 | C7 | 0.4° | 0.0° |
| C9 | C4 | C3 | C5 | 177.7° | 180.0° |
| C9 | C4 | C5 | C6 | 0.4° | 0.0° |
| C9 | C4 | C3 | H13 | 179.9° | 180.0° |
| C9 | C4 | C5 | H14 | 179.6° | 179.9° |
| C4 | C9 | C8 | H16 | 179.6° | 179.9° |
| C8 | C7 | O21 | C22 | 2.0° | 179.9° |
| C8 | C7 | O21 | C6 | 178.7° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.1° |
| C8 | C7 | C6 | H15 | 179.8° | 180.0° |
| C23 | C22 | O21 | H3 | 119.7° | 120.0° |
| C23 | C22 | O21 | H4 | 119.7° | 120.0° |
| C23 | C22 | O21 | C7 | 170.9° | 180.0° |
| C23 | C22 | H3 | H4 | 120.9° | 120.0° |
| C22 | C23 | H5 | H6 | 117.8° | 120.0° |
| C22 | O21 | C7 | C6 | 176.8° | 0.0° |
| O21 | C22 | H3 | H4 | 120.9° | 120.0° |
| O21 | C22 | C23 | H5 | 65.9° | 60.0° |
| O21 | C22 | C23 | H6 | 52.6° | 60.0° |
| C3 | C4 | C5 | C6 | 177.4° | 180.0° |
| C3 | C4 | C5 | H14 | 2.6° | 0.1° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C4 | C5 | C6 | H14 | 180.0° | 179.9° |
| C5 | C4 | C3 | H13 | 2.2° | 0.0° |
| C4 | C5 | C6 | H15 | 179.8° | 180.0° |
| O21 | C7 | C6 | C5 | 178.6° | 179.9° |
| C7 | O21 | C22 | H3 | 51.2° | 60.0° |
| C7 | O21 | C22 | H4 | 69.4° | 60.0° |
| O21 | C7 | C6 | H15 | 1.4° | 0.0° |
| O21 | C7 | C8 | H16 | 1.6° | 0.1° |
| C7 | C6 | C5 | H15 | 180.0° | 179.9° |
| C7 | C6 | C5 | H14 | 179.8° | 180.0° |
| C6 | C7 | C8 | H16 | 179.8° | 180.0° |
| H3 | C22 | C23 | H5 | 174.4° | 60.0° |
| H3 | C22 | C23 | H6 | 67.1° | 180.0° |
| H4 | C22 | C23 | H5 | 53.8° | 180.0° |
| H4 | C22 | C23 | H6 | 172.3° | 60.0° |
| H7 | C25 | H8 | H9 | 120.0° | 120.0° |
| H10 | C26 | H11 | H12 | 120.0° | 120.0° |
| H14 | C5 | C6 | H15 | 0.2° | 0.1° |
