VE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | N | sing | 1.57Å | 1.69Å | Aromatic |
| S | C3 | sing | 1.77Å | 1.68Å | Aromatic |
| N | N1 | doub | 1.27Å | 1.23Å | Aromatic |
| O | C4 | doub | 1.22Å | 1.22Å | |
| C3 | C4 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.31Å | 1.42Å | Aromatic |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | N2 | sing | 1.35Å | 1.37Å | |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| N2 | C5 | sing | 1.47Å | 1.46Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | S | C3 | 91.4° | 95.3° |
| S | N | N1 | 113.7° | 109.7° |
| S | C3 | C4 | 125.0° | 128.4° |
| S | C3 | C2 | 109.9° | 103.1° |
| N | N1 | C2 | 114.1° | 120.1° |
| O | C4 | C3 | 120.7° | 120.0° |
| O | C4 | N2 | 120.1° | 120.0° |
| C4 | C3 | C2 | 125.1° | 128.5° |
| C3 | C4 | N2 | 119.1° | 120.0° |
| C3 | C2 | N1 | 110.8° | 111.9° |
| C3 | C2 | C1 | 128.6° | 124.1° |
| N1 | C2 | C1 | 120.6° | 124.0° |
| C8 | C7 | N2 | 109.5° | 109.4° |
| C8 | C7 | H1 | 109.4° | 109.4° |
| C8 | C7 | H2 | 109.5° | 109.5° |
| C7 | C8 | H3 | 109.5° | 109.4° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.4° |
| C4 | N2 | C5 | 122.4° | 120.0° |
| C4 | N2 | C7 | 119.9° | 120.0° |
| C2 | C1 | C | 113.6° | 109.5° |
| C2 | C1 | H6 | 108.4° | 109.5° |
| C2 | C1 | H7 | 108.4° | 109.5° |
| C5 | N2 | C7 | 117.6° | 120.0° |
| N2 | C5 | C6 | 111.1° | 109.5° |
| N2 | C5 | H8 | 109.1° | 109.4° |
| N2 | C5 | H9 | 109.1° | 109.5° |
| N2 | C7 | H1 | 109.4° | 109.5° |
| N2 | C7 | H2 | 109.4° | 109.5° |
| C6 | C5 | H8 | 109.0° | 109.5° |
| C6 | C5 | H9 | 109.1° | 109.5° |
| C5 | C6 | H10 | 109.5° | 109.4° |
| C5 | C6 | H11 | 109.5° | 109.5° |
| C5 | C6 | H12 | 109.5° | 109.5° |
| C | C1 | H6 | 108.4° | 109.4° |
| C | C1 | H7 | 108.4° | 109.5° |
| C1 | C | H13 | 109.5° | 109.4° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.4° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | H12 | 109.5° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.4° | 109.4° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | S | C3 | C4 | 178.7° | 180.0° |
| N | S | C3 | C2 | 0.0° | 0.0° |
| S | N | N1 | C2 | 0.1° | 0.1° |
| C3 | S | N | N1 | 0.1° | 0.0° |
| S | C3 | C4 | O | 123.6° | 173.2° |
| S | C3 | C4 | C2 | 178.6° | 180.0° |
| S | C3 | C2 | N1 | 0.0° | 0.1° |
| S | C3 | C4 | N2 | 55.1° | 6.8° |
| S | C3 | C2 | C1 | 178.7° | 180.0° |
| N | N1 | C2 | C3 | 0.1° | 0.1° |
| N | N1 | C2 | C1 | 178.8° | 180.0° |
| O | C4 | C3 | N2 | 178.7° | 180.0° |
| O | C4 | C3 | C2 | 55.0° | 6.8° |
| O | C4 | N2 | C5 | 1.3° | 0.9° |
| O | C4 | N2 | C7 | 177.7° | 179.1° |
| C4 | C3 | C2 | N1 | 178.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C3 | C4 | N2 | C5 | 180.0° | 179.1° |
| C3 | C4 | N2 | C7 | 0.9° | 0.9° |
| C3 | C2 | N1 | C1 | 178.8° | 180.0° |
| C2 | C3 | C4 | N2 | 126.4° | 173.2° |
| C3 | C2 | C1 | C | 73.8° | 90.0° |
| C3 | C2 | C1 | H6 | 165.6° | 30.0° |
| C3 | C2 | C1 | H7 | 46.8° | 150.0° |
| N1 | C2 | C1 | C | 107.6° | 90.1° |
| N1 | C2 | C1 | H6 | 13.0° | 150.0° |
| N1 | C2 | C1 | H7 | 131.8° | 30.0° |
| C8 | C7 | N2 | C4 | 110.9° | 83.3° |
| C8 | C7 | N2 | C5 | 68.2° | 96.7° |
| C8 | C7 | N2 | H1 | 120.0° | 120.0° |
| C8 | C7 | N2 | H2 | 120.0° | 120.0° |
| C8 | C7 | H1 | H2 | 120.0° | 120.0° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 119.9° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C4 | N2 | C5 | C7 | 179.1° | 180.0° |
| C4 | N2 | C5 | C6 | 156.7° | 90.0° |
| C4 | N2 | C7 | H1 | 129.1° | 36.6° |
| C4 | N2 | C7 | H2 | 9.1° | 156.7° |
| C4 | N2 | C5 | H8 | 36.5° | 30.0° |
| C4 | N2 | C5 | H9 | 83.0° | 150.0° |
| C2 | C1 | C | H6 | 120.6° | 120.0° |
| C2 | C1 | C | H7 | 120.6° | 120.0° |
| C2 | C1 | H6 | H7 | 118.1° | 120.0° |
| C2 | C1 | C | H13 | 180.0° | 60.0° |
| C2 | C1 | C | H14 | 60.0° | 60.0° |
| C2 | C1 | C | H15 | 60.0° | 180.0° |
| N2 | C5 | C6 | H8 | 120.2° | 120.0° |
| N2 | C5 | C6 | H9 | 120.2° | 120.0° |
| C5 | N2 | C7 | H1 | 51.8° | 143.3° |
| C5 | N2 | C7 | H2 | 171.8° | 23.3° |
| N2 | C5 | H8 | H9 | 119.3° | 120.0° |
| N2 | C5 | C6 | H10 | 180.0° | 180.0° |
| N2 | C5 | C6 | H11 | 60.0° | 60.0° |
| N2 | C5 | C6 | H12 | 60.0° | 60.0° |
| C7 | N2 | C5 | C6 | 24.2° | 90.0° |
| N2 | C7 | H1 | H2 | 120.0° | 120.1° |
| N2 | C7 | C8 | H3 | 180.0° | 60.0° |
| N2 | C7 | C8 | H4 | 60.0° | 60.0° |
| N2 | C7 | C8 | H5 | 60.0° | 180.0° |
| C7 | N2 | C5 | H8 | 144.4° | 150.0° |
| C7 | N2 | C5 | H9 | 96.1° | 30.0° |
| C6 | C5 | H8 | H9 | 119.3° | 120.0° |
| C5 | C6 | H10 | H11 | 120.0° | 120.0° |
| C5 | C6 | H10 | H12 | 120.0° | 120.0° |
| C5 | C6 | H11 | H12 | 120.0° | 120.0° |
| C | C1 | H6 | H7 | 118.2° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H15 | 120.0° | 120.1° |
| H1 | C7 | C8 | H3 | 60.0° | 60.0° |
| H1 | C7 | C8 | H4 | 60.0° | 180.0° |
| H1 | C7 | C8 | H5 | 180.0° | 60.0° |
| H2 | C7 | C8 | H3 | 60.0° | 180.0° |
| H2 | C7 | C8 | H4 | 180.0° | 60.0° |
| H2 | C7 | C8 | H5 | 60.0° | 60.0° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C1 | C | H13 | 59.4° | 180.0° |
| H6 | C1 | C | H14 | 179.4° | 60.0° |
| H6 | C1 | C | H15 | 60.6° | 60.1° |
| H7 | C1 | C | H13 | 59.4° | 60.0° |
| H7 | C1 | C | H14 | 60.6° | NaN° |
| H7 | C1 | C | H15 | 179.4° | 59.9° |
| H8 | C5 | C6 | H10 | 59.8° | 60.0° |
| H8 | C5 | C6 | H11 | 179.8° | NaN° |
| H8 | C5 | C6 | H12 | 60.3° | 60.0° |
| H9 | C5 | C6 | H10 | 59.7° | 60.0° |
| H9 | C5 | C6 | H11 | 60.3° | 60.0° |
| H9 | C5 | C6 | H12 | 179.8° | NaN° |
| H10 | C6 | H11 | H12 | 120.0° | 120.0° |
| H13 | C | H14 | H15 | 119.9° | 120.0° |
