X0W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C8 | sing | 1.35Å | 1.39Å | Aromatic |
| N | C9 | doub | 1.28Å | 1.32Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.73Å | Aromatic |
| O1 | C3 | sing | 1.36Å | 1.38Å | |
| O1 | C4 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| O2 | C5 | sing | 1.36Å | 1.37Å | |
| O2 | C6 | sing | 1.43Å | 1.43Å | |
| C3 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.49Å | |
| C9 | S | sing | 1.71Å | 1.72Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C4 | H43C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C6 | H63C | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N | C9 | 110.4° | 117.9° |
| N | C8 | C1 | 115.2° | 111.8° |
| N | C8 | C7 | 126.0° | 129.5° |
| N | C9 | C10 | 124.2° | 124.3° |
| N | C9 | S | 115.3° | 111.5° |
| C2 | C1 | C8 | 121.0° | 120.5° |
| C2 | C1 | S | 130.1° | 131.5° |
| C1 | C2 | C3 | 119.9° | 120.2° |
| C1 | C2 | H2 | 120.0° | 119.9° |
| C8 | C1 | S | 108.9° | 108.0° |
| C1 | C8 | C7 | 118.8° | 118.6° |
| C1 | S | C9 | 90.1° | 90.9° |
| C3 | O1 | C4 | 118.7° | 117.0° |
| O1 | C3 | C2 | 112.0° | 120.1° |
| O1 | C3 | C5 | 128.2° | 120.0° |
| O1 | C4 | H41C | 109.5° | 109.5° |
| O1 | C4 | H42C | 109.5° | 109.5° |
| O1 | C4 | H43C | 109.4° | 109.4° |
| C2 | C3 | C5 | 119.9° | 119.9° |
| C3 | C2 | H2 | 120.0° | 119.9° |
| C5 | O2 | C6 | 118.3° | 117.0° |
| O2 | C5 | C3 | 118.4° | 119.8° |
| O2 | C5 | C7 | 122.5° | 119.8° |
| O2 | C6 | H61C | 109.5° | 109.4° |
| O2 | C6 | H62C | 109.5° | 109.5° |
| O2 | C6 | H63C | 109.4° | 109.5° |
| C3 | C5 | C7 | 119.1° | 120.4° |
| C5 | C7 | C8 | 121.3° | 120.4° |
| C5 | C7 | H7 | 119.3° | 119.8° |
| C8 | C7 | H7 | 119.4° | 119.9° |
| C10 | C9 | S | 120.5° | 124.2° |
| C9 | C10 | H101 | 109.5° | 109.4° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C9 | C10 | H103 | 109.4° | 109.5° |
| H41C | C4 | H42C | 109.4° | 109.5° |
| H41C | C4 | H43C | 109.5° | 109.4° |
| H42C | C4 | H43C | 109.5° | 109.4° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H61C | C6 | H63C | 109.5° | 109.4° |
| H62C | C6 | H63C | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C8 | C1 | C2 | 179.9° | 180.0° |
| N | C8 | C1 | C7 | 179.8° | 180.0° |
| N | C8 | C1 | S | 0.1° | 0.0° |
| N | C8 | C7 | C5 | 179.8° | 180.0° |
| C8 | N | C9 | C10 | 178.9° | 180.0° |
| C8 | N | C9 | S | 0.1° | 0.0° |
| N | C8 | C7 | H7 | 0.2° | 0.0° |
| C9 | N | C8 | C1 | 0.1° | 0.0° |
| N | C9 | S | C1 | 0.1° | 0.0° |
| C9 | N | C8 | C7 | 179.9° | 180.0° |
| N | C9 | C10 | S | 179.0° | 179.9° |
| N | C9 | C10 | H101 | 154.5° | 90.0° |
| N | C9 | C10 | H102 | 85.5° | 150.0° |
| N | C9 | C10 | H103 | 34.5° | 30.0° |
| C2 | C1 | C8 | S | 180.0° | 180.0° |
| C1 | C2 | C3 | O1 | 178.9° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C5 | 0.3° | 0.1° |
| C2 | C1 | C8 | C7 | 0.2° | 0.0° |
| C2 | C1 | S | C9 | 180.0° | 179.9° |
| C8 | C1 | C2 | C3 | 0.3° | 0.1° |
| C1 | C8 | C7 | C5 | 0.1° | 0.0° |
| C8 | C1 | S | C9 | 0.0° | 0.0° |
| C8 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C8 | C7 | H7 | 180.0° | 180.0° |
| S | C1 | C2 | C3 | 179.7° | 180.0° |
| S | C1 | C8 | C7 | 179.8° | 180.0° |
| C1 | S | C9 | C10 | 179.0° | 180.0° |
| S | C1 | C2 | H2 | 0.3° | 0.1° |
| O1 | C3 | C2 | C5 | 178.7° | 180.0° |
| O1 | C3 | C5 | O2 | 2.9° | 0.0° |
| O1 | C3 | C5 | C7 | 178.6° | 180.0° |
| O1 | C3 | C2 | H2 | 1.1° | 0.0° |
| C3 | O1 | C4 | H41C | 151.6° | 180.0° |
| C3 | O1 | C4 | H42C | 88.4° | 59.9° |
| C3 | O1 | C4 | H43C | 31.6° | 60.0° |
| C4 | O1 | C3 | C2 | 16.2° | 0.1° |
| C4 | O1 | C3 | C5 | 162.3° | 180.0° |
| O1 | C4 | H41C | H42C | 120.0° | 120.1° |
| O1 | C4 | H41C | H43C | 120.0° | 120.0° |
| O1 | C4 | H42C | H43C | 120.0° | 119.9° |
| C2 | C3 | C5 | O2 | 178.7° | 180.0° |
| C2 | C3 | C5 | C7 | 0.2° | 0.0° |
| O2 | C5 | C3 | C7 | 178.5° | 180.0° |
| O2 | C5 | C7 | C8 | 178.5° | 180.0° |
| C5 | O2 | C6 | H61C | 78.6° | 179.9° |
| C5 | O2 | C6 | H62C | 41.4° | 60.0° |
| C5 | O2 | C6 | H63C | 161.4° | 60.0° |
| O2 | C5 | C7 | H7 | 1.5° | 0.0° |
| C6 | O2 | C5 | C3 | 169.0° | 180.0° |
| C6 | O2 | C5 | C7 | 9.5° | 0.0° |
| O2 | C6 | H61C | H62C | 120.0° | 120.0° |
| O2 | C6 | H61C | H63C | 120.0° | 120.0° |
| O2 | C6 | H62C | H63C | 120.0° | 120.0° |
| C3 | C5 | C7 | C8 | 0.1° | 0.0° |
| C5 | C3 | C2 | H2 | 179.7° | 180.0° |
| C3 | C5 | C7 | H7 | 180.0° | 180.0° |
| C5 | C7 | C8 | H7 | 180.0° | 180.0° |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H103 | 120.0° | 120.0° |
| C9 | C10 | H102 | H103 | 120.0° | 120.0° |
| S | C9 | C10 | H101 | 24.5° | 90.1° |
| S | C9 | C10 | H102 | 95.5° | 29.9° |
| S | C9 | C10 | H103 | 144.5° | 150.0° |
| H41C | C4 | H42C | H43C | 120.0° | 120.0° |
| H61C | C6 | H62C | H63C | 120.0° | 120.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
