W98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.69Å | Aromatic |
| C3 | C2 | doub | 1.33Å | 1.36Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.70Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | N | sing | 1.47Å | 1.45Å | |
| O | S | doub | 1.42Å | 1.38Å | |
| N | S | sing | 1.66Å | 1.65Å | |
| N | C6 | sing | 1.47Å | 1.43Å | |
| C8 | C6 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.50Å | |
| S | C | sing | 1.81Å | 1.65Å | |
| S | O1 | doub | 1.42Å | 1.39Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| 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 | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 111.9° | 114.9° |
| C4 | C5 | S1 | 112.6° | 109.6° |
| C4 | C5 | H7 | 123.7° | 125.1° |
| C5 | C4 | H9 | 124.0° | 122.6° |
| C4 | C3 | C2 | 111.9° | 114.9° |
| C3 | C4 | H9 | 124.0° | 122.6° |
| C4 | C3 | H10 | 124.0° | 122.5° |
| C5 | S1 | C2 | 91.6° | 91.0° |
| S1 | C5 | H7 | 123.7° | 125.2° |
| C3 | C2 | S1 | 112.0° | 109.6° |
| C3 | C2 | C1 | 126.2° | 125.2° |
| C2 | C3 | H10 | 124.0° | 122.6° |
| S1 | C2 | C1 | 121.9° | 125.2° |
| C2 | C1 | N | 114.0° | 109.5° |
| C2 | C1 | H5 | 108.3° | 109.5° |
| C2 | C1 | H6 | 108.3° | 109.5° |
| C1 | N | S | 123.7° | 120.0° |
| C1 | N | C6 | 113.5° | 120.0° |
| N | C1 | H5 | 108.3° | 109.5° |
| N | C1 | H6 | 108.3° | 109.4° |
| O | S | N | 109.0° | 104.3° |
| O | S | C | 109.7° | 110.6° |
| O | S | O1 | 117.3° | 121.0° |
| S | N | C6 | 122.6° | 120.0° |
| N | S | C | 105.3° | 104.5° |
| N | S | O1 | 107.2° | 104.3° |
| N | C6 | C8 | 119.4° | 117.5° |
| N | C6 | C7 | 120.1° | 117.5° |
| N | C6 | H8 | 116.5° | 115.5° |
| C6 | C8 | C7 | 60.7° | 60.0° |
| C8 | C6 | C7 | 59.0° | 60.0° |
| C6 | C8 | H3 | 119.9° | 117.5° |
| C6 | C8 | H4 | 119.9° | 117.5° |
| C8 | C6 | H8 | 114.8° | 117.5° |
| C8 | C7 | C6 | 60.3° | 60.0° |
| C8 | C7 | H1 | 119.9° | 117.5° |
| C8 | C7 | H2 | 120.0° | 117.5° |
| C7 | C8 | H3 | 119.9° | 117.5° |
| C7 | C8 | H4 | 119.9° | 117.5° |
| C | S | O1 | 107.6° | 110.5° |
| S | C | H11 | 109.5° | 109.5° |
| S | C | H12 | 109.5° | 109.5° |
| S | C | H13 | 109.5° | 109.5° |
| C6 | C7 | H1 | 119.9° | 117.5° |
| C6 | C7 | H2 | 119.9° | 117.5° |
| C7 | C6 | H8 | 114.7° | 117.5° |
| H1 | C7 | H2 | 109.5° | 115.6° |
| H3 | C8 | H4 | 109.5° | 115.6° |
| H5 | C1 | H6 | 109.5° | 109.4° |
| H11 | C | H12 | 109.4° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H9 | 180.0° | 180.0° |
| C4 | C5 | S1 | H7 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C4 | C5 | S1 | C2 | 0.0° | 0.0° |
| C5 | C4 | C3 | H10 | 179.7° | 180.0° |
| C3 | C4 | C5 | S1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H10 | 180.0° | 180.0° |
| C4 | C3 | C2 | S1 | 0.3° | 0.0° |
| C4 | C3 | C2 | C1 | 178.0° | 180.0° |
| C3 | C4 | C5 | H7 | 179.8° | 179.7° |
| C5 | S1 | C2 | C3 | 0.2° | 0.0° |
| C5 | S1 | C2 | C1 | 178.2° | 180.0° |
| S1 | C5 | C4 | H9 | 179.9° | 180.0° |
| C3 | C2 | S1 | C1 | 178.4° | 180.0° |
| C3 | C2 | C1 | N | 152.8° | 90.0° |
| C3 | C2 | C1 | H5 | 86.5° | 150.0° |
| C3 | C2 | C1 | H6 | 32.2° | 30.0° |
| C2 | C3 | C4 | H9 | 179.7° | 180.0° |
| S1 | C2 | C1 | N | 29.0° | 90.0° |
| S1 | C2 | C1 | H5 | 91.6° | 30.0° |
| S1 | C2 | C1 | H6 | 149.7° | 150.0° |
| C2 | S1 | C5 | H7 | 180.0° | 179.7° |
| S1 | C2 | C3 | H10 | 179.7° | 180.0° |
| C2 | C1 | N | H5 | 120.6° | 120.1° |
| C2 | C1 | N | H6 | 120.6° | 120.0° |
| C2 | C1 | N | S | 120.1° | 95.0° |
| C2 | C1 | N | C6 | 64.4° | 85.0° |
| C2 | C1 | H5 | H6 | 118.0° | 120.0° |
| C1 | C2 | C3 | H10 | 2.0° | 0.0° |
| C1 | N | S | O | 42.9° | 153.9° |
| C1 | N | S | C6 | 175.2° | 180.0° |
| C1 | N | C6 | C8 | 11.1° | 60.0° |
| C1 | N | S | C | 160.6° | 90.0° |
| C1 | N | S | O1 | 85.0° | 26.1° |
| C1 | N | C6 | C7 | 80.2° | 8.6° |
| N | C1 | H5 | H6 | 118.0° | 120.0° |
| C1 | N | C6 | H8 | 133.8° | 154.3° |
| O | S | N | C | 117.7° | 116.1° |
| O | S | N | O1 | 127.9° | 127.8° |
| O | S | N | C6 | 141.9° | 26.1° |
| O | S | C | O1 | 128.7° | 136.7° |
| O | S | C | H11 | 180.0° | 171.6° |
| O | S | C | H12 | 60.0° | 51.7° |
| O | S | C | H13 | 60.0° | 68.4° |
| S | N | C6 | C8 | 164.5° | 120.0° |
| N | S | C | O1 | 114.1° | 111.6° |
| S | N | C6 | C7 | 95.4° | 171.4° |
| S | N | C1 | H5 | 0.6° | 25.0° |
| S | N | C1 | H6 | 119.3° | 145.0° |
| S | N | C6 | H8 | 50.6° | 25.6° |
| N | S | C | H11 | 62.9° | 60.0° |
| N | S | C | H12 | 57.1° | 60.0° |
| N | S | C | H13 | 177.1° | 180.0° |
| N | C6 | C8 | C7 | 109.5° | 107.5° |
| N | C6 | C8 | H8 | 145.5° | 144.9° |
| C6 | N | S | C | 24.2° | 90.0° |
| C6 | N | S | O1 | 90.2° | 154.0° |
| N | C6 | C7 | H8 | 146.6° | 145.1° |
| N | C6 | C7 | H1 | 1.3° | 0.0° |
| N | C6 | C7 | H2 | 142.2° | 145.1° |
| N | C6 | C8 | H3 | 0.2° | 145.0° |
| N | C6 | C8 | H4 | 140.9° | 0.1° |
| C6 | N | C1 | H5 | 175.0° | 154.9° |
| C6 | N | C1 | H6 | 56.3° | 35.0° |
| C6 | C8 | C7 | H3 | 109.6° | 107.4° |
| C6 | C8 | C7 | H4 | 109.7° | 107.5° |
| C8 | C6 | C7 | H8 | 105.2° | 107.5° |
| C6 | C8 | C7 | H1 | 109.5° | 107.5° |
| C6 | C8 | C7 | H2 | 109.6° | 107.5° |
| C6 | C8 | H3 | H4 | 144.4° | 145.8° |
| C8 | C7 | H1 | H2 | 144.6° | 145.6° |
| C7 | C8 | H3 | H4 | 144.4° | 145.7° |
| S | C | H11 | H12 | 120.0° | 120.0° |
| S | C | H11 | H13 | 120.0° | 120.0° |
| S | C | H12 | H13 | 120.0° | 120.0° |
| O1 | S | C | H11 | 51.3° | 51.6° |
| O1 | S | C | H12 | 171.3° | 171.6° |
| O1 | S | C | H13 | 68.7° | 68.4° |
| C6 | C7 | H1 | H2 | 144.6° | 145.7° |
| H1 | C7 | C8 | H3 | 0.1° | 145.0° |
| H1 | C7 | C8 | H4 | 140.8° | 0.0° |
| H1 | C7 | C6 | H8 | 145.3° | 145.1° |
| H2 | C7 | C8 | H3 | 140.8° | 0.1° |
| H2 | C7 | C8 | H4 | 0.1° | 145.0° |
| H2 | C7 | C6 | H8 | 4.4° | 0.0° |
| H3 | C8 | C6 | H8 | 145.3° | 0.1° |
| H4 | C8 | C6 | H8 | 4.6° | 145.0° |
| H7 | C5 | C4 | H9 | 0.1° | 0.3° |
| H9 | C4 | C3 | H10 | 0.3° | 0.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
