U1V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| F | C3 | sing | 1.35Å | 1.33Å | |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | S | sing | 1.81Å | 1.73Å | |
| O | S | doub | 1.42Å | 1.42Å | |
| S | O1 | doub | 1.42Å | 1.42Å | |
| N | S | sing | 1.66Å | 1.61Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 116.8° | 120.0° |
| C | C1 | C6 | 123.1° | 120.0° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C2 | C3 | 119.3° | 120.0° |
| C2 | C1 | C6 | 120.0° | 120.0° |
| C1 | C2 | H3 | 120.3° | 120.1° |
| C2 | C3 | F | 119.1° | 120.0° |
| C2 | C3 | C4 | 121.7° | 119.9° |
| C3 | C2 | H3 | 120.4° | 120.0° |
| F | C3 | C4 | 119.2° | 120.1° |
| C3 | C4 | C5 | 118.6° | 120.0° |
| C3 | C4 | H4 | 120.7° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.0° |
| C5 | C4 | H4 | 120.7° | 120.0° |
| C4 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | C1 | 119.0° | 120.1° |
| C5 | C6 | C7 | 117.2° | 120.0° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C1 | C6 | C7 | 123.7° | 120.0° |
| C6 | C7 | S | 114.7° | 109.5° |
| C6 | C7 | H6 | 108.2° | 109.5° |
| C6 | C7 | H7 | 108.2° | 109.4° |
| C7 | S | O | 109.4° | 110.5° |
| C7 | S | O1 | 110.0° | 110.5° |
| C7 | S | N | 101.2° | 104.4° |
| S | C7 | H6 | 108.1° | 109.5° |
| S | C7 | H7 | 108.2° | 109.5° |
| O | S | O1 | 121.6° | 121.0° |
| O | S | N | 104.9° | 104.3° |
| O1 | S | N | 107.6° | 104.3° |
| S | N | H8 | 109.5° | 120.0° |
| S | N | H9 | 109.4° | 120.0° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H8 | N | H9 | 109.5° | 120.0° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H | 109.4° | 109.4° |
| H1 | C | H | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 178.9° | 180.0° |
| C | C1 | C2 | C3 | 178.6° | 179.7° |
| C | C1 | C6 | C5 | 179.3° | 179.9° |
| C | C1 | C6 | C7 | 2.2° | 0.0° |
| C1 | C | H2 | H1 | 120.0° | 120.1° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.1° |
| C | C1 | C2 | H3 | 1.4° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | C3 | F | 177.5° | 180.0° |
| C1 | C2 | C3 | C4 | 1.0° | 0.5° |
| C2 | C1 | C6 | C5 | 0.5° | 0.1° |
| C2 | C1 | C6 | C7 | 176.7° | 180.0° |
| C2 | C1 | C | H2 | 90.5° | 90.0° |
| C2 | C1 | C | H1 | 149.5° | 150.0° |
| C2 | C1 | C | H | 29.5° | 30.0° |
| C2 | C3 | F | C4 | 178.5° | 179.5° |
| C2 | C3 | C4 | C5 | 0.8° | 0.5° |
| C3 | C2 | C1 | C6 | 0.3° | 0.3° |
| C2 | C3 | C4 | H4 | 179.2° | 179.7° |
| F | C3 | C4 | C5 | 177.6° | 180.0° |
| F | C3 | C4 | H4 | 2.3° | 0.2° |
| F | C3 | C2 | H3 | 2.5° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H5 | 180.0° | 179.7° |
| C4 | C3 | C2 | H3 | 179.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.1° |
| C4 | C5 | C6 | C7 | 176.7° | 180.0° |
| C5 | C6 | C1 | C7 | 177.1° | 179.9° |
| C5 | C6 | C7 | S | 52.6° | 90.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 68.2° | 150.0° |
| C5 | C6 | C7 | H7 | 173.4° | 30.0° |
| C1 | C6 | C7 | S | 130.2° | 89.9° |
| C1 | C6 | C5 | H5 | 179.4° | 179.9° |
| C1 | C6 | C7 | H6 | 109.0° | 30.1° |
| C1 | C6 | C7 | H7 | 9.5° | 150.1° |
| C6 | C1 | C | H2 | 90.6° | 90.0° |
| C6 | C1 | C | H1 | 29.4° | 30.0° |
| C6 | C1 | C | H | 149.4° | 150.0° |
| C6 | C1 | C2 | H3 | 179.7° | 179.9° |
| C6 | C7 | S | H6 | 120.8° | 120.0° |
| C6 | C7 | S | H7 | 120.8° | 119.9° |
| C6 | C7 | S | O | 155.1° | 68.4° |
| C6 | C7 | S | O1 | 19.1° | 68.4° |
| C6 | C7 | S | N | 94.5° | 180.0° |
| C7 | C6 | C5 | H5 | 3.3° | 0.0° |
| C6 | C7 | H6 | H7 | 117.6° | 119.9° |
| C7 | S | O | O1 | 130.0° | 131.5° |
| C7 | S | O | N | 107.9° | 111.7° |
| C7 | S | O1 | N | 109.4° | 111.7° |
| S | C7 | H6 | H7 | 117.6° | 120.0° |
| C7 | S | N | H8 | 180.0° | 0.0° |
| C7 | S | N | H9 | 60.0° | 180.0° |
| O | S | O1 | N | 120.8° | 116.8° |
| O | S | C7 | H6 | 84.1° | 171.6° |
| O | S | C7 | H7 | 34.3° | 51.6° |
| O | S | N | H8 | 66.2° | 116.0° |
| O | S | N | H9 | 173.8° | 63.9° |
| O1 | S | C7 | H6 | 139.9° | 51.6° |
| O1 | S | C7 | H7 | 101.7° | 171.7° |
| O1 | S | N | H8 | 64.6° | 116.1° |
| O1 | S | N | H9 | 55.4° | 64.0° |
| N | S | C7 | H6 | 26.2° | 60.0° |
| N | S | C7 | H7 | 144.7° | 60.1° |
| S | N | H8 | H9 | 120.0° | 179.9° |
| H4 | C4 | C5 | H5 | 0.0° | 0.1° |
| H2 | C | H1 | H | 120.0° | 119.9° |
