X0U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | sing | 1.35Å | 1.38Å | Aromatic |
| N1 | C9 | doub | 1.29Å | 1.32Å | Aromatic |
| N2 | C9 | sing | 1.38Å | 1.35Å | |
| C1 | C2 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.38Å | |
| C2 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.38Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | O2 | sing | 1.43Å | 1.46Å | |
| C4 | O1 | sing | 1.43Å | 1.46Å | |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | S | sing | 1.76Å | 1.70Å | Aromatic |
| C9 | S | sing | 1.76Å | 1.73Å | Aromatic |
| N2 | H21N | sing | 0.97Å | 1.00Å | |
| N2 | H22N | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C9 | 110.2° | 117.8° |
| N1 | C6 | C5 | 125.7° | 128.6° |
| N1 | C6 | C7 | 115.2° | 112.9° |
| N1 | C9 | N2 | 122.8° | 124.8° |
| N1 | C9 | S | 115.2° | 110.4° |
| N2 | C9 | S | 122.0° | 124.9° |
| C9 | N2 | H21N | 109.5° | 120.0° |
| C9 | N2 | H22N | 109.4° | 120.0° |
| C2 | C1 | C5 | 121.1° | 120.2° |
| C2 | C1 | O1 | 122.4° | 120.6° |
| C1 | C2 | C8 | 121.2° | 119.9° |
| C1 | C2 | O2 | 123.3° | 120.8° |
| C5 | C1 | O1 | 116.6° | 119.2° |
| C1 | C5 | C6 | 118.5° | 120.6° |
| C1 | C5 | H5 | 120.8° | 119.7° |
| C1 | O1 | C4 | 112.9° | 116.7° |
| C8 | C2 | O2 | 115.5° | 119.3° |
| C2 | C8 | C7 | 116.9° | 120.4° |
| C2 | C8 | H8 | 121.5° | 119.8° |
| C2 | O2 | C3 | 114.8° | 116.7° |
| C4 | C3 | O2 | 113.4° | 108.3° |
| C3 | C4 | O1 | 111.8° | 108.2° |
| C4 | C3 | H31C | 108.2° | 109.7° |
| C4 | C3 | H32C | 107.3° | 109.7° |
| C3 | C4 | H41C | 108.7° | 109.7° |
| C3 | C4 | H42C | 108.2° | 109.7° |
| O2 | C3 | H31C | 108.2° | 109.7° |
| O2 | C3 | H32C | 107.3° | 109.7° |
| O1 | C4 | H41C | 108.7° | 109.7° |
| O1 | C4 | H42C | 108.2° | 109.7° |
| C5 | C6 | C7 | 119.1° | 118.5° |
| C6 | C5 | H5 | 120.7° | 119.7° |
| C6 | C7 | C8 | 123.2° | 120.4° |
| C6 | C7 | S | 109.0° | 108.4° |
| C8 | C7 | S | 127.8° | 131.1° |
| C7 | C8 | H8 | 121.5° | 119.8° |
| C7 | S | C9 | 90.4° | 90.5° |
| H21N | N2 | H22N | 109.5° | 120.0° |
| H31C | C3 | H32C | 112.6° | 109.7° |
| H41C | C4 | H42C | 111.3° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C9 | N2 | 178.5° | 180.0° |
| N1 | C6 | C5 | C1 | 178.4° | 179.9° |
| N1 | C6 | C5 | C7 | 179.3° | 179.9° |
| N1 | C6 | C7 | C8 | 179.3° | 180.0° |
| N1 | C6 | C7 | S | 0.5° | 0.0° |
| C6 | N1 | C9 | S | 0.5° | 0.0° |
| N1 | C6 | C5 | H5 | 1.6° | 0.1° |
| N1 | C9 | N2 | S | 177.9° | 179.9° |
| C9 | N1 | C6 | C5 | 179.9° | 179.9° |
| C9 | N1 | C6 | C7 | 0.6° | 0.0° |
| N1 | C9 | S | C7 | 0.2° | 0.0° |
| N1 | C9 | N2 | H21N | 141.5° | 0.1° |
| N1 | C9 | N2 | H22N | 98.6° | 180.0° |
| N2 | C9 | S | C7 | 178.2° | 180.0° |
| C9 | N2 | H21N | H22N | 120.0° | 179.9° |
| C2 | C1 | C5 | O1 | 179.4° | 179.7° |
| C1 | C2 | C8 | O2 | 179.9° | 179.8° |
| C1 | C2 | O2 | C3 | 6.6° | 17.3° |
| C2 | C1 | O1 | C4 | 21.8° | 17.6° |
| C2 | C1 | C5 | C6 | 2.3° | 0.0° |
| C1 | C2 | C8 | C7 | 0.7° | 0.2° |
| C2 | C1 | C5 | H5 | 177.7° | 179.8° |
| C1 | C2 | C8 | H8 | 179.3° | 179.9° |
| C5 | C1 | C2 | C8 | 1.5° | 0.1° |
| C5 | C1 | C2 | O2 | 178.6° | 179.7° |
| C5 | C1 | O1 | C4 | 157.6° | 162.7° |
| C1 | C5 | C6 | H5 | 180.0° | 179.8° |
| C1 | C5 | C6 | C7 | 0.9° | 0.1° |
| O1 | C1 | C2 | C8 | 179.1° | 179.6° |
| O1 | C1 | C2 | O2 | 0.8° | 0.6° |
| C1 | O1 | C4 | C3 | 46.4° | 46.6° |
| O1 | C1 | C5 | C6 | 178.3° | 179.7° |
| O1 | C1 | C5 | H5 | 1.7° | 0.5° |
| C1 | O1 | C4 | H41C | 73.6° | 73.1° |
| C1 | O1 | C4 | H42C | 165.4° | 166.3° |
| C8 | C2 | O2 | C3 | 173.3° | 162.9° |
| C2 | C8 | C7 | C6 | 2.1° | 0.1° |
| C2 | C8 | C7 | H8 | 180.0° | 179.9° |
| C2 | C8 | C7 | S | 179.3° | 179.9° |
| C2 | O2 | C3 | C4 | 32.1° | 46.2° |
| O2 | C2 | C8 | C7 | 179.2° | 179.7° |
| O2 | C2 | C8 | H8 | 0.8° | 0.3° |
| C2 | O2 | C3 | H31C | 87.9° | 73.5° |
| C2 | O2 | C3 | H32C | 150.3° | 165.9° |
| C4 | C3 | O2 | H31C | 120.0° | 119.7° |
| C4 | C3 | O2 | H32C | 118.3° | 119.7° |
| C3 | C4 | O1 | H41C | 120.0° | 119.7° |
| C3 | C4 | O1 | H42C | 119.0° | 119.7° |
| C4 | C3 | H31C | H32C | 118.4° | 120.6° |
| C3 | C4 | H41C | H42C | 119.0° | 120.6° |
| O2 | C3 | C4 | O1 | 53.0° | 59.9° |
| O2 | C3 | H31C | H32C | 118.4° | 120.6° |
| O2 | C3 | C4 | H41C | 67.0° | 59.8° |
| O2 | C3 | C4 | H42C | 172.1° | 179.6° |
| O1 | C4 | C3 | H31C | 67.0° | 59.7° |
| O1 | C4 | C3 | H32C | 171.3° | 179.6° |
| O1 | C4 | H41C | H42C | 119.1° | 120.6° |
| C5 | C6 | C7 | C8 | 1.3° | 0.1° |
| C5 | C6 | C7 | S | 179.9° | 179.9° |
| C6 | C7 | C8 | S | 178.6° | 180.0° |
| C6 | C7 | S | C9 | 0.2° | 0.0° |
| C7 | C6 | C5 | H5 | 179.1° | 179.9° |
| C6 | C7 | C8 | H8 | 177.8° | 180.0° |
| C8 | C7 | S | C9 | 178.9° | 180.0° |
| S | C7 | C8 | H8 | 0.7° | 0.0° |
| S | C9 | N2 | H21N | 36.5° | 180.0° |
| S | C9 | N2 | H22N | 83.5° | 0.1° |
| H31C | C3 | C4 | H41C | 173.0° | 179.4° |
| H31C | C3 | C4 | H42C | 52.1° | 59.9° |
| H32C | C3 | C4 | H41C | 51.3° | 59.9° |
| H32C | C3 | C4 | H42C | 69.6° | 60.7° |
