EWF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| O | S | doub | 1.42Å | 1.42Å | |
| C3 | N1 | sing | 1.40Å | 1.42Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | S | sing | 1.66Å | 1.55Å | |
| N1 | C | sing | 1.47Å | 1.49Å | |
| S | N | sing | 1.66Å | 1.60Å | |
| S | O1 | doub | 1.42Å | 1.44Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C | C1 | sing | 1.54Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| N | H5 | sing | 0.97Å | 1.00Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.6° | 120.1° |
| C5 | C4 | C3 | 119.0° | 120.3° |
| C4 | C5 | H3 | 119.7° | 119.9° |
| C5 | C4 | H7 | 120.5° | 119.8° |
| C5 | C6 | C7 | 120.6° | 119.8° |
| C6 | C5 | H3 | 119.7° | 120.0° |
| C5 | C6 | H8 | 119.7° | 120.1° |
| C4 | C3 | N1 | 127.8° | 129.3° |
| C4 | C3 | C2 | 120.9° | 119.1° |
| C3 | C4 | H7 | 120.5° | 119.9° |
| C6 | C7 | C2 | 119.3° | 120.2° |
| C6 | C7 | H4 | 120.4° | 119.9° |
| C7 | C6 | H8 | 119.7° | 120.1° |
| O | S | N1 | 107.1° | 106.4° |
| O | S | N | 115.9° | 106.4° |
| O | S | O1 | 118.2° | 123.1° |
| N1 | C3 | C2 | 108.9° | 111.6° |
| C3 | N1 | S | 126.4° | 124.9° |
| C3 | N1 | C | 106.5° | 110.0° |
| C3 | C2 | C7 | 119.6° | 120.5° |
| C3 | C2 | C1 | 109.8° | 108.5° |
| C7 | C2 | C1 | 130.4° | 131.0° |
| C2 | C7 | H4 | 120.4° | 119.9° |
| S | N1 | C | 122.2° | 125.1° |
| N1 | S | N | 106.7° | 107.2° |
| N1 | S | O1 | 100.6° | 106.4° |
| N1 | C | C1 | 103.5° | 105.2° |
| N1 | C | H9 | 111.0° | 110.3° |
| N1 | C | H10 | 110.9° | 110.3° |
| N | S | O1 | 106.6° | 106.4° |
| S | N | H5 | 109.5° | 120.0° |
| S | N | H6 | 109.5° | 120.0° |
| C2 | C1 | C | 103.1° | 104.7° |
| C2 | C1 | H1 | 111.0° | 110.4° |
| C2 | C1 | H2 | 111.0° | 110.4° |
| C | C1 | H1 | 111.1° | 110.5° |
| C | C1 | H2 | 111.0° | 110.4° |
| C1 | C | H9 | 111.0° | 110.3° |
| C1 | C | H10 | 111.0° | 110.4° |
| H1 | C1 | H2 | 109.4° | 110.3° |
| H5 | N | H6 | 109.5° | 120.0° |
| H9 | C | H10 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | H7 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 1.2° | 0.2° |
| C5 | C4 | C3 | N1 | 160.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.1° |
| C4 | C5 | C6 | H8 | 178.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.2° |
| C5 | C6 | C7 | H8 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 1.2° | 0.1° |
| C5 | C6 | C7 | H4 | 178.8° | 179.8° |
| C6 | C5 | C4 | H7 | 179.8° | 180.0° |
| C4 | C3 | N1 | C2 | 162.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.8° | 0.0° |
| C4 | C3 | N1 | S | 32.4° | 0.0° |
| C4 | C3 | N1 | C | 172.3° | 180.0° |
| C4 | C3 | C2 | C1 | 174.9° | 180.0° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| C6 | C7 | C2 | C3 | 0.2° | 0.0° |
| C6 | C7 | C2 | H4 | 180.0° | 179.9° |
| C6 | C7 | C2 | C1 | 175.0° | 180.0° |
| C7 | C6 | C5 | H3 | 178.8° | 180.0° |
| O | S | N1 | C3 | 35.1° | 156.5° |
| O | S | N1 | N | 124.8° | 113.6° |
| O | S | N1 | O1 | 124.1° | 132.9° |
| O | S | N1 | C | 173.2° | 23.5° |
| O | S | N | O1 | 133.9° | 132.9° |
| O | S | N | H5 | 180.0° | 113.5° |
| O | S | N | H6 | 60.0° | 66.4° |
| N1 | C3 | C2 | C7 | 164.3° | 179.9° |
| C3 | N1 | S | C | 151.7° | 180.0° |
| C3 | N1 | S | N | 159.8° | 90.0° |
| C3 | N1 | S | O1 | 89.0° | 23.6° |
| N1 | C3 | C2 | C1 | 11.5° | 0.1° |
| C3 | N1 | C | C1 | 29.0° | 0.1° |
| N1 | C3 | C4 | H7 | 19.1° | 0.2° |
| C3 | N1 | C | H9 | 90.1° | 118.9° |
| C3 | N1 | C | H10 | 148.0° | 119.0° |
| C3 | C2 | C7 | C1 | 174.7° | 180.0° |
| C2 | C3 | N1 | S | 129.6° | 180.0° |
| C2 | C3 | N1 | C | 25.7° | 0.0° |
| C3 | C2 | C1 | C | 6.9° | 0.1° |
| C3 | C2 | C1 | H1 | 112.1° | 118.8° |
| C3 | C2 | C1 | H2 | 125.9° | 118.9° |
| C3 | C2 | C7 | H4 | 179.8° | 179.9° |
| C2 | C3 | C4 | H7 | 179.2° | 179.9° |
| C7 | C2 | C1 | C | 178.0° | 179.9° |
| C7 | C2 | C1 | H1 | 63.0° | 61.2° |
| C7 | C2 | C1 | H2 | 59.0° | 61.1° |
| C2 | C7 | C6 | H8 | 178.8° | 179.9° |
| N1 | S | N | O1 | 106.8° | 113.6° |
| S | N1 | C | C1 | 127.6° | 179.9° |
| N1 | S | N | H5 | 60.8° | 0.0° |
| N1 | S | N | H6 | 59.3° | 179.9° |
| S | N1 | C | H9 | 113.3° | 61.0° |
| S | N1 | C | H10 | 8.5° | 61.0° |
| C | N1 | S | N | 48.4° | 90.0° |
| C | N1 | S | O1 | 62.7° | 156.4° |
| N1 | C | C1 | C2 | 21.3° | 0.1° |
| N1 | C | C1 | H9 | 119.1° | 118.9° |
| N1 | C | C1 | H10 | 119.0° | 119.0° |
| N1 | C | C1 | H1 | 97.7° | 118.8° |
| N1 | C | C1 | H2 | 140.3° | 118.9° |
| N1 | C | H9 | H10 | 122.8° | 122.1° |
| S | N | H5 | H6 | 120.0° | 179.9° |
| O1 | S | N | H5 | 46.1° | 113.6° |
| O1 | S | N | H6 | 166.1° | 66.5° |
| C2 | C1 | C | H1 | 119.0° | 118.9° |
| C2 | C1 | C | H2 | 119.0° | 118.8° |
| C2 | C1 | H1 | H2 | 122.9° | 122.3° |
| C1 | C2 | C7 | H4 | 5.0° | 0.1° |
| C2 | C1 | C | H9 | 97.8° | 119.0° |
| C2 | C1 | C | H10 | 140.3° | 118.9° |
| C | C1 | H1 | H2 | 122.9° | 122.4° |
| C1 | C | H9 | H10 | 122.8° | 122.2° |
| H1 | C1 | C | H9 | 143.2° | 0.1° |
| H1 | C1 | C | H10 | 21.3° | 122.2° |
| H2 | C1 | C | H9 | 21.2° | 122.2° |
| H2 | C1 | C | H10 | 100.7° | 0.1° |
| H3 | C5 | C4 | H7 | 0.2° | 0.2° |
| H3 | C5 | C6 | H8 | 1.2° | 0.1° |
| H4 | C7 | C6 | H8 | 1.2° | 0.0° |
