A1H0G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.40Å | 1.36Å | |
| C1 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.45Å | 1.46Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C4 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| S1 | C5 | sing | 1.75Å | 1.74Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C8 | 119.3° | 119.8° |
| N1 | C1 | C2 | 120.7° | 119.9° |
| C1 | N1 | H6 | 109.5° | 120.1° |
| C1 | N1 | H7 | 109.4° | 120.0° |
| C8 | C1 | C2 | 120.0° | 120.3° |
| C1 | C8 | C7 | 121.0° | 120.1° |
| C1 | C8 | H5 | 119.5° | 119.9° |
| C1 | C2 | C3 | 119.0° | 120.3° |
| C1 | C2 | H1 | 120.5° | 119.9° |
| C8 | C7 | C6 | 118.7° | 120.5° |
| C8 | C7 | H4 | 120.6° | 119.8° |
| C7 | C8 | H5 | 119.5° | 119.9° |
| C2 | C3 | C6 | 120.0° | 118.9° |
| C2 | C3 | C4 | 128.9° | 129.2° |
| C3 | C2 | H1 | 120.5° | 119.8° |
| C7 | C6 | C3 | 121.3° | 119.9° |
| C7 | C6 | S1 | 128.5° | 130.4° |
| C6 | C7 | H4 | 120.7° | 119.7° |
| C6 | C3 | C4 | 111.0° | 111.9° |
| C3 | C6 | S1 | 110.3° | 109.6° |
| C3 | C4 | C5 | 114.8° | 114.9° |
| C3 | C4 | H2 | 122.6° | 122.6° |
| C6 | S1 | C5 | 93.3° | 92.2° |
| C4 | C5 | S1 | 110.4° | 111.4° |
| C5 | C4 | H2 | 122.6° | 122.6° |
| C4 | C5 | H3 | 124.8° | 124.3° |
| S1 | C5 | H3 | 124.8° | 124.3° |
| H6 | N1 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C8 | C2 | 180.0° | 179.7° |
| N1 | C1 | C8 | C7 | 179.8° | 179.8° |
| N1 | C1 | C2 | C3 | 179.9° | 179.7° |
| N1 | C1 | C2 | H1 | 0.1° | 0.2° |
| N1 | C1 | C8 | H5 | 0.2° | 0.3° |
| C1 | N1 | H6 | H7 | 120.0° | 180.0° |
| C1 | C8 | C7 | H5 | 180.0° | 179.9° |
| C8 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C8 | C7 | C6 | 0.2° | 0.0° |
| C8 | C1 | C2 | H1 | 179.9° | 180.0° |
| C1 | C8 | C7 | H4 | 179.8° | 180.0° |
| C8 | C1 | N1 | H6 | 180.0° | 0.0° |
| C8 | C1 | N1 | H7 | 60.0° | 180.0° |
| C2 | C1 | C8 | C7 | 0.3° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C6 | 0.1° | 0.0° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | C1 | C8 | H5 | 179.7° | 179.9° |
| C2 | C1 | N1 | H6 | 0.0° | 179.7° |
| C2 | C1 | N1 | H7 | 120.0° | 0.2° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C8 | C7 | C6 | C3 | 0.1° | 0.0° |
| C8 | C7 | C6 | S1 | 179.8° | 179.9° |
| C2 | C3 | C6 | C7 | 0.2° | 0.0° |
| C2 | C3 | C6 | C4 | 179.8° | 180.0° |
| C2 | C3 | C6 | S1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 177.2° | 180.0° |
| C2 | C3 | C4 | H2 | 2.8° | 0.1° |
| C7 | C6 | C3 | S1 | 179.8° | 179.9° |
| C7 | C6 | C3 | C4 | 179.9° | 180.0° |
| C7 | C6 | S1 | C5 | 178.2° | 179.9° |
| C6 | C7 | C8 | H5 | 179.8° | 179.9° |
| C6 | C3 | C4 | C5 | 2.6° | 0.0° |
| C3 | C6 | S1 | C5 | 2.0° | 0.0° |
| C6 | C3 | C2 | H1 | 179.9° | 180.0° |
| C6 | C3 | C4 | H2 | 177.4° | 179.9° |
| C3 | C6 | C7 | H4 | 180.0° | 179.9° |
| C4 | C3 | C6 | S1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | S1 | 4.1° | 0.0° |
| C4 | C3 | C2 | H1 | 0.0° | 0.0° |
| C3 | C4 | C5 | H3 | 175.9° | 179.9° |
| C6 | S1 | C5 | C4 | 3.5° | 0.0° |
| C6 | S1 | C5 | H3 | 176.5° | 179.9° |
| S1 | C6 | C7 | H4 | 0.2° | 0.0° |
| C4 | C5 | S1 | H3 | 180.0° | 180.0° |
| S1 | C5 | C4 | H2 | 175.9° | 179.9° |
| H2 | C4 | C5 | H3 | 4.1° | 0.0° |
| H4 | C7 | C8 | H5 | 0.2° | 0.1° |
