VWO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.44Å | |
| O1 | S | doub | 1.42Å | 1.44Å | |
| S | C7 | sing | 1.76Å | 1.77Å | |
| S | O2 | sing | 1.52Å | 1.48Å | |
| C8 | C7 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C | C1 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C4 | sing | 1.42Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | O3 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.44Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| O3 | H5 | sing | 0.97Å | 0.95Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H8 | sing | 1.08Å | 1.08Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | O1 | 114.1° | 123.2° |
| O | S | C7 | 106.6° | 106.4° |
| O | S | O2 | 111.5° | 106.4° |
| O1 | S | C7 | 106.5° | 106.4° |
| O1 | S | O2 | 111.3° | 106.4° |
| C7 | S | O2 | 106.2° | 107.2° |
| S | C7 | C8 | 119.6° | 119.4° |
| S | C7 | C6 | 119.6° | 119.4° |
| S | O2 | H9 | 109.5° | 114.0° |
| C7 | C8 | C9 | 120.3° | 119.7° |
| C8 | C7 | C6 | 120.8° | 121.1° |
| C7 | C8 | H1 | 119.9° | 120.1° |
| C8 | C9 | C | 122.0° | 121.1° |
| C8 | C9 | C4 | 119.3° | 119.4° |
| C9 | C8 | H1 | 119.8° | 120.1° |
| C7 | C6 | C5 | 120.7° | 120.9° |
| C7 | C6 | H3 | 119.6° | 119.6° |
| C9 | C | C1 | 120.8° | 119.9° |
| C | C9 | C4 | 118.7° | 119.5° |
| C9 | C | H8 | 119.6° | 120.0° |
| C | C1 | C2 | 121.2° | 120.9° |
| C | C1 | H2 | 119.4° | 119.6° |
| C1 | C | H8 | 119.6° | 120.1° |
| C9 | C4 | C5 | 118.0° | 119.3° |
| C9 | C4 | C3 | 118.4° | 119.5° |
| C1 | C2 | C3 | 119.6° | 120.7° |
| C1 | C2 | N | 122.3° | 119.6° |
| C2 | C1 | H2 | 119.4° | 119.5° |
| C6 | C5 | C4 | 120.8° | 119.6° |
| C6 | C5 | O3 | 123.2° | 120.2° |
| C5 | C6 | H3 | 119.7° | 119.5° |
| C5 | C4 | C3 | 123.5° | 121.2° |
| C4 | C5 | O3 | 116.0° | 120.3° |
| C4 | C3 | C2 | 121.2° | 119.5° |
| C4 | C3 | H4 | 119.4° | 120.3° |
| C5 | O3 | H5 | 109.5° | 113.9° |
| C3 | C2 | N | 118.0° | 119.7° |
| C2 | C3 | H4 | 119.4° | 120.3° |
| C2 | N | H6 | 109.5° | 120.1° |
| C2 | N | H7 | 109.4° | 120.0° |
| H6 | N | H7 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | O1 | C7 | 117.3° | 123.0° |
| O | S | O1 | O2 | 127.3° | 123.0° |
| O | S | C7 | O2 | 119.0° | 113.5° |
| O | S | C7 | C8 | 88.9° | 156.7° |
| O | S | C7 | C6 | 92.3° | 23.5° |
| O | S | O2 | H9 | 128.7° | 66.4° |
| O1 | S | C7 | O2 | 118.8° | 113.5° |
| O1 | S | C7 | C8 | 33.3° | 23.7° |
| O1 | S | C7 | C6 | 145.5° | 156.5° |
| O1 | S | O2 | H9 | 0.0° | 66.5° |
| S | C7 | C8 | C6 | 178.8° | 179.8° |
| S | C7 | C8 | C9 | 178.1° | 179.7° |
| S | C7 | C6 | C5 | 178.1° | 179.8° |
| S | C7 | C8 | H1 | 1.9° | 0.2° |
| S | C7 | C6 | H3 | 1.9° | 0.3° |
| C7 | S | O2 | H9 | 115.5° | 180.0° |
| O2 | S | C7 | C8 | 152.0° | 89.8° |
| O2 | S | C7 | C6 | 26.8° | 90.0° |
| C7 | C8 | C9 | H1 | 180.0° | 179.9° |
| C7 | C8 | C9 | C | 179.2° | 180.0° |
| C7 | C8 | C9 | C4 | 0.1° | 0.1° |
| C8 | C7 | C6 | C5 | 0.7° | 0.0° |
| C8 | C7 | C6 | H3 | 179.3° | 179.9° |
| C9 | C8 | C7 | C6 | 0.7° | 0.1° |
| C8 | C9 | C | C4 | 179.4° | 179.9° |
| C8 | C9 | C | C1 | 178.7° | 179.9° |
| C8 | C9 | C4 | C5 | 0.5° | 0.1° |
| C8 | C9 | C4 | C3 | 178.8° | 180.0° |
| C8 | C9 | C | H8 | 1.2° | 0.1° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C7 | C6 | C5 | O3 | 179.8° | 180.0° |
| C6 | C7 | C8 | H1 | 179.3° | 180.0° |
| C9 | C | C1 | H8 | 180.0° | 180.0° |
| C9 | C | C1 | C2 | 0.0° | 0.1° |
| C | C9 | C4 | C5 | 179.9° | 180.0° |
| C | C9 | C4 | C3 | 0.6° | 0.1° |
| C | C9 | C8 | H1 | 0.8° | 0.1° |
| C9 | C | C1 | H2 | 180.0° | 180.0° |
| C1 | C | C9 | C4 | 0.6° | 0.0° |
| C | C1 | C2 | H2 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.7° | 0.0° |
| C | C1 | C2 | N | 178.0° | 180.0° |
| C9 | C4 | C5 | C6 | 0.5° | 0.0° |
| C9 | C4 | C5 | C3 | 179.3° | 179.9° |
| C9 | C4 | C5 | O3 | 179.2° | 179.9° |
| C9 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C9 | C8 | H1 | 179.9° | 180.0° |
| C9 | C4 | C3 | H4 | 179.9° | 180.0° |
| C4 | C9 | C | H8 | 179.4° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C1 | C2 | C3 | N | 178.8° | 179.9° |
| C1 | C2 | C3 | H4 | 179.2° | 179.9° |
| C1 | C2 | N | H6 | 180.0° | 0.0° |
| C1 | C2 | N | H7 | 60.0° | 180.0° |
| C2 | C1 | C | H8 | 180.0° | 180.0° |
| C6 | C5 | C4 | O3 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 178.7° | 180.0° |
| C6 | C5 | O3 | H5 | 180.0° | 90.1° |
| C5 | C4 | C3 | C2 | 179.2° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | H4 | 0.9° | 0.1° |
| C4 | C5 | O3 | H5 | 0.3° | 89.9° |
| C3 | C4 | C5 | O3 | 1.5° | 0.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | N | 178.0° | 179.9° |
| O3 | C5 | C6 | H3 | 0.2° | 0.1° |
| C3 | C2 | C1 | H2 | 179.3° | 180.0° |
| C3 | C2 | N | H6 | 1.2° | 180.0° |
| C3 | C2 | N | H7 | 121.3° | 0.0° |
| N | C2 | C1 | H2 | 2.0° | 0.1° |
| N | C2 | C3 | H4 | 2.0° | 0.0° |
| C2 | N | H6 | H7 | 120.0° | 180.0° |
| H2 | C1 | C | H8 | 0.0° | 0.0° |
