UVA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| O | S | doub | 1.42Å | 1.44Å | |
| C3 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | S | sing | 1.76Å | 1.65Å | |
| C6 | C1 | doub | 1.39Å | 1.43Å | Aromatic |
| S | O1 | doub | 1.42Å | 1.44Å | |
| S | C7 | sing | 1.81Å | 1.66Å | |
| C2 | C1 | sing | 1.39Å | 1.44Å | Aromatic |
| C1 | N | sing | 1.40Å | 1.38Å | |
| N | C | sing | 1.46Å | 1.49Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 118.0° | 120.2° |
| C4 | C5 | C6 | 123.3° | 120.0° |
| C5 | C4 | H1 | 121.0° | 119.9° |
| C4 | C5 | H2 | 118.4° | 120.0° |
| C4 | C3 | C2 | 121.5° | 120.1° |
| C3 | C4 | H1 | 121.0° | 119.9° |
| C4 | C3 | H11 | 119.2° | 119.9° |
| C5 | C6 | S | 116.6° | 120.0° |
| C5 | C6 | C1 | 116.8° | 120.0° |
| C6 | C5 | H2 | 118.4° | 120.0° |
| O | S | C6 | 108.6° | 104.3° |
| O | S | O1 | 118.3° | 121.0° |
| O | S | C7 | 105.8° | 110.5° |
| C3 | C2 | C1 | 120.3° | 120.0° |
| C3 | C2 | H10 | 119.9° | 120.0° |
| C2 | C3 | H11 | 119.2° | 120.0° |
| S | C6 | C1 | 126.5° | 120.0° |
| C6 | S | O1 | 111.5° | 104.3° |
| C6 | S | C7 | 104.5° | 104.4° |
| C6 | C1 | C2 | 120.0° | 119.8° |
| C6 | C1 | N | 120.1° | 120.1° |
| O1 | S | C7 | 107.1° | 110.5° |
| S | C7 | H3 | 109.5° | 109.5° |
| S | C7 | H4 | 109.5° | 109.5° |
| S | C7 | H5 | 109.5° | 109.5° |
| C2 | C1 | N | 119.8° | 120.1° |
| C1 | C2 | H10 | 119.8° | 120.0° |
| C1 | N | C | 123.5° | 120.0° |
| C1 | N | H6 | 105.9° | 119.9° |
| C | N | H6 | 105.8° | 120.0° |
| N | C | H7 | 109.5° | 109.5° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H7 | C | H8 | 109.4° | 109.4° |
| H7 | C | H9 | 109.5° | 109.4° |
| H8 | C | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.5° | 0.0° |
| C4 | C5 | C6 | S | 174.3° | 180.0° |
| C4 | C5 | C6 | C1 | 1.5° | 0.0° |
| C5 | C4 | C3 | H11 | 178.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.9° | 0.1° |
| C3 | C4 | C5 | H2 | 179.7° | 180.0° |
| C4 | C3 | C2 | H10 | 178.1° | 180.0° |
| C5 | C6 | S | O | 1.4° | 128.9° |
| C5 | C6 | S | C1 | 175.4° | 180.0° |
| C5 | C6 | S | O1 | 133.5° | 1.1° |
| C5 | C6 | S | C7 | 111.2° | 115.0° |
| C5 | C6 | C1 | C2 | 1.0° | 0.0° |
| C5 | C6 | C1 | N | 178.7° | 180.0° |
| C6 | C5 | C4 | H1 | 179.7° | 179.7° |
| O | S | C6 | O1 | 132.1° | 127.8° |
| O | S | C6 | C7 | 112.6° | 116.1° |
| O | S | C6 | C1 | 174.0° | 51.1° |
| O | S | O1 | C7 | 119.3° | 131.5° |
| O | S | C7 | H3 | 180.0° | 51.6° |
| O | S | C7 | H4 | 60.0° | 68.4° |
| O | S | C7 | H5 | 60.0° | 171.7° |
| C3 | C2 | C1 | C6 | 0.7° | 0.1° |
| C3 | C2 | C1 | H10 | 180.0° | 179.9° |
| C3 | C2 | C1 | N | 177.1° | 180.0° |
| C2 | C3 | C4 | H1 | 178.6° | 179.7° |
| C6 | S | O1 | C7 | 113.7° | 111.7° |
| S | C6 | C1 | C2 | 174.3° | 180.0° |
| S | C6 | C1 | N | 3.4° | 0.1° |
| S | C6 | C5 | H2 | 5.7° | 0.0° |
| C6 | S | C7 | H3 | 65.5° | 60.0° |
| C6 | S | C7 | H4 | 54.5° | 180.0° |
| C6 | S | C7 | H5 | 174.5° | 60.0° |
| C1 | C6 | S | O1 | 41.9° | 178.9° |
| C1 | C6 | S | C7 | 73.4° | 65.0° |
| C6 | C1 | C2 | N | 177.7° | 179.9° |
| C6 | C1 | N | C | 175.9° | 180.0° |
| C1 | C6 | C5 | H2 | 178.5° | 180.0° |
| C6 | C1 | N | H6 | 62.2° | 0.0° |
| C6 | C1 | C2 | H10 | 179.3° | 180.0° |
| O1 | S | C7 | H3 | 52.9° | 171.6° |
| O1 | S | C7 | H4 | 172.9° | 68.3° |
| O1 | S | C7 | H5 | 67.1° | 51.6° |
| S | C7 | H3 | H4 | 120.0° | 120.0° |
| S | C7 | H3 | H5 | 120.0° | 120.0° |
| S | C7 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | N | C | 1.9° | 0.0° |
| C2 | C1 | N | H6 | 120.0° | 180.0° |
| C1 | C2 | C3 | H11 | 178.1° | 180.0° |
| C1 | N | C | H6 | 121.9° | 180.0° |
| C1 | N | C | H7 | 180.0° | 60.0° |
| C1 | N | C | H8 | 60.0° | 60.0° |
| C1 | N | C | H9 | 60.0° | 180.0° |
| N | C1 | C2 | H10 | 2.9° | 0.1° |
| N | C | H7 | H8 | 120.0° | 120.0° |
| N | C | H7 | H9 | 120.0° | 120.0° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| H1 | C4 | C5 | H2 | 0.4° | 0.3° |
| H1 | C4 | C3 | H11 | 1.4° | 0.2° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H6 | N | C | H7 | 58.1° | 120.0° |
| H6 | N | C | H8 | 178.1° | 120.0° |
| H6 | N | C | H9 | 61.9° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H10 | C2 | C3 | H11 | 1.9° | 0.1° |
