V6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | S | sing | 1.81Å | 1.66Å | |
| F | C6 | sing | 1.35Å | 1.29Å | |
| S | O1 | doub | 1.42Å | 1.41Å | |
| S | O | doub | 1.42Å | 1.38Å | |
| S | N | sing | 1.66Å | 1.59Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | N | sing | 1.40Å | 1.38Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | S | O1 | 105.1° | 110.5° |
| C | S | O | 111.3° | 110.5° |
| C | S | N | 104.8° | 104.5° |
| S | C | H6 | 109.5° | 109.4° |
| S | C | H7 | 109.4° | 109.5° |
| S | C | H8 | 109.5° | 109.5° |
| F | C6 | C5 | 117.9° | 120.0° |
| F | C6 | C1 | 121.5° | 120.1° |
| O1 | S | O | 119.5° | 121.0° |
| O1 | S | N | 110.7° | 104.3° |
| O | S | N | 104.6° | 104.3° |
| S | N | C1 | 119.4° | 120.0° |
| S | N | H5 | 106.9° | 120.0° |
| C6 | C5 | C4 | 119.8° | 120.0° |
| C5 | C6 | C1 | 120.5° | 119.9° |
| C6 | C5 | H1 | 120.1° | 120.0° |
| C5 | C4 | C3 | 120.0° | 120.2° |
| C4 | C5 | H1 | 120.1° | 120.0° |
| C5 | C4 | H2 | 120.0° | 119.9° |
| C6 | C1 | N | 124.0° | 120.1° |
| C6 | C1 | C2 | 117.6° | 119.8° |
| C4 | C3 | C2 | 120.9° | 120.1° |
| C3 | C4 | H2 | 120.0° | 119.9° |
| C4 | C3 | H3 | 119.5° | 120.0° |
| N | C1 | C2 | 118.4° | 120.1° |
| C1 | N | H5 | 106.9° | 120.0° |
| C1 | C2 | C3 | 121.3° | 120.0° |
| C1 | C2 | H4 | 119.4° | 120.0° |
| C2 | C3 | H3 | 119.5° | 119.9° |
| C3 | C2 | H4 | 119.4° | 120.0° |
| H6 | C | H7 | 109.5° | 109.4° |
| H6 | C | H8 | 109.4° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | S | O1 | O | 125.8° | 131.5° |
| C | S | O1 | N | 112.7° | 111.8° |
| C | S | O | N | 112.7° | 111.8° |
| C | S | N | C1 | 58.0° | 60.0° |
| C | S | N | H5 | 179.4° | 119.9° |
| S | C | H6 | H7 | 120.0° | 120.0° |
| S | C | H6 | H8 | 120.0° | 120.1° |
| S | C | H7 | H8 | 120.0° | 120.1° |
| F | C6 | C5 | C1 | 176.0° | 180.0° |
| F | C6 | C5 | C4 | 174.1° | 180.0° |
| F | C6 | C1 | N | 2.9° | 0.1° |
| F | C6 | C1 | C2 | 175.3° | 179.8° |
| F | C6 | C5 | H1 | 5.8° | 0.0° |
| O1 | S | O | N | 124.5° | 116.8° |
| O1 | S | N | C1 | 54.8° | 56.1° |
| O1 | S | N | H5 | 66.6° | 124.0° |
| O1 | S | C | H6 | 180.0° | 51.7° |
| O1 | S | C | H7 | 60.0° | 171.6° |
| O1 | S | C | H8 | 60.0° | 68.4° |
| O | S | N | C1 | 175.3° | 176.1° |
| O | S | N | H5 | 63.3° | 3.8° |
| O | S | C | H6 | 49.3° | 171.6° |
| O | S | C | H7 | 70.7° | 51.7° |
| O | S | C | H8 | 169.3° | 68.3° |
| S | N | C1 | C6 | 29.6° | 144.2° |
| S | N | C1 | H5 | 121.4° | 179.9° |
| S | N | C1 | C2 | 148.5° | 35.6° |
| N | S | C | H6 | 63.3° | 60.0° |
| N | S | C | H7 | 176.7° | 60.0° |
| N | S | C | H8 | 56.7° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.7° | 0.4° |
| C5 | C6 | C1 | N | 178.7° | 180.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.2° |
| C6 | C5 | C4 | H2 | 178.3° | 180.0° |
| C4 | C5 | C6 | C1 | 1.8° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.6° |
| C5 | C4 | C3 | C2 | 0.3° | 0.4° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C6 | C1 | N | C2 | 178.2° | 179.8° |
| C6 | C1 | C2 | C3 | 0.9° | 0.2° |
| C1 | C6 | C5 | H1 | 178.2° | 179.9° |
| C6 | C1 | C2 | H4 | 179.1° | 179.7° |
| C6 | C1 | N | H5 | 91.8° | 35.7° |
| C4 | C3 | C2 | C1 | 1.0° | 0.1° |
| C4 | C3 | C2 | H3 | 180.0° | 179.6° |
| C3 | C4 | C5 | H1 | 178.3° | 179.6° |
| C4 | C3 | C2 | H4 | 178.9° | 180.0° |
| N | C1 | C2 | C3 | 177.4° | 180.0° |
| N | C1 | C2 | H4 | 2.6° | 0.1° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.0° | 179.7° |
| C2 | C1 | N | H5 | 90.1° | 144.5° |
| C2 | C3 | C4 | H2 | 179.7° | 180.0° |
| H1 | C5 | C4 | H2 | 1.7° | 0.0° |
| H2 | C4 | C3 | H3 | 0.3° | 0.4° |
| H3 | C3 | C2 | H4 | 1.0° | 0.4° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
