A1IHX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S2 | sing | 1.81Å | 1.79Å | |
| S2 | C3 | sing | 1.76Å | 1.75Å | |
| C3 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | N7 | sing | 1.32Å | 1.32Å | Aromatic |
| N7 | N8 | doub | 1.29Å | 1.34Å | Aromatic |
| N8 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S2 | C3 | 102.1° | 100.0° |
| S2 | C1 | H1C | 109.5° | 109.5° |
| S2 | C1 | H1A | 109.5° | 109.5° |
| S2 | C1 | H1B | 109.5° | 109.5° |
| S2 | C3 | N4 | 116.6° | 119.7° |
| S2 | C3 | N8 | 117.0° | 119.6° |
| C3 | N4 | C5 | 114.4° | 119.5° |
| N4 | C3 | N8 | 126.3° | 120.7° |
| N4 | C5 | C6 | 122.0° | 118.9° |
| N4 | C5 | H5 | 119.0° | 120.6° |
| C5 | C6 | N7 | 120.3° | 119.3° |
| C5 | C6 | H6 | 119.9° | 120.4° |
| C6 | C5 | H5 | 119.0° | 120.6° |
| C6 | N7 | N8 | 119.4° | 120.5° |
| N7 | C6 | H6 | 119.8° | 120.3° |
| N7 | N8 | C3 | 117.6° | 121.2° |
| H1C | C1 | H1A | 109.5° | 109.5° |
| H1C | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | S2 | C3 | N4 | 19.9° | 180.0° |
| C1 | S2 | C3 | N8 | 160.3° | 0.2° |
| S2 | C1 | H1C | H1A | 120.0° | 120.0° |
| S2 | C1 | H1C | H1B | 120.0° | 119.9° |
| S2 | C1 | H1A | H1B | 120.0° | 120.0° |
| S2 | C3 | N4 | N8 | 179.8° | 179.8° |
| S2 | C3 | N4 | C5 | 179.7° | 180.0° |
| S2 | C3 | N8 | N7 | 179.6° | 179.7° |
| C3 | S2 | C1 | H1C | 180.0° | 59.9° |
| C3 | S2 | C1 | H1A | 60.0° | 180.0° |
| C3 | S2 | C1 | H1B | 60.0° | 60.0° |
| C3 | N4 | C5 | C6 | 0.0° | 0.0° |
| N4 | C3 | N8 | N7 | 0.2° | 0.5° |
| C3 | N4 | C5 | H5 | 180.0° | 179.9° |
| N4 | C5 | C6 | H5 | 180.0° | 180.0° |
| N4 | C5 | C6 | N7 | 0.0° | 0.0° |
| C5 | N4 | C3 | N8 | 0.1° | 0.2° |
| N4 | C5 | C6 | H6 | 180.0° | 179.8° |
| C5 | C6 | N7 | H6 | 180.0° | 179.8° |
| C5 | C6 | N7 | N8 | 0.0° | 0.2° |
| C6 | N7 | N8 | C3 | 0.1° | 0.5° |
| N7 | C6 | C5 | H5 | 180.0° | 179.9° |
| N8 | N7 | C6 | H6 | 180.0° | 180.0° |
| H1C | C1 | H1A | H1B | 120.0° | 120.0° |
| H6 | C6 | C5 | H5 | 0.0° | 0.3° |
