A1H0K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I1 | C5 | sing | 2.10Å | 2.10Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.37Å | 1.39Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C7 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| S1 | C1 | sing | 1.76Å | 1.74Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | N2 | sing | 1.35Å | 1.42Å | Aromatic |
| C1 | N2 | doub | 1.29Å | 1.32Å | Aromatic |
| C1 | N1 | sing | 1.38Å | 1.32Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I1 | C5 | C6 | 118.4° | 120.0° |
| I1 | C5 | C4 | 120.5° | 120.0° |
| C6 | C5 | C4 | 121.1° | 120.0° |
| C5 | C6 | C7 | 118.2° | 120.2° |
| C5 | C6 | H5 | 120.9° | 119.9° |
| C5 | C4 | C3 | 121.2° | 120.6° |
| C5 | C4 | H4 | 119.4° | 119.7° |
| C6 | C7 | S1 | 128.3° | 131.2° |
| C6 | C7 | C2 | 121.1° | 120.4° |
| C7 | C6 | H5 | 120.9° | 119.9° |
| C4 | C3 | C2 | 118.6° | 120.4° |
| C4 | C3 | H3 | 120.7° | 119.8° |
| C3 | C4 | H4 | 119.4° | 119.7° |
| S1 | C7 | C2 | 110.6° | 108.5° |
| C7 | S1 | C1 | 88.1° | 90.4° |
| C7 | C2 | C3 | 119.8° | 118.4° |
| C7 | C2 | N2 | 112.7° | 112.8° |
| S1 | C1 | N2 | 115.2° | 110.4° |
| S1 | C1 | N1 | 123.8° | 124.8° |
| C3 | C2 | N2 | 127.4° | 128.7° |
| C2 | C3 | H3 | 120.7° | 119.8° |
| C2 | N2 | C1 | 108.8° | 117.9° |
| N2 | C1 | N1 | 121.0° | 124.8° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.4° | 120.1° |
| H1 | N1 | H2 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I1 | C5 | C6 | C4 | 180.0° | 179.5° |
| I1 | C5 | C6 | C7 | 179.8° | 180.0° |
| I1 | C5 | C4 | C3 | 179.9° | 179.5° |
| I1 | C5 | C4 | H4 | 0.1° | 0.4° |
| I1 | C5 | C6 | H5 | 0.2° | 0.5° |
| C5 | C6 | C7 | H5 | 180.0° | 179.5° |
| C6 | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C6 | C7 | S1 | 179.8° | 179.7° |
| C5 | C6 | C7 | C2 | 0.6° | 1.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.5° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.3° | 0.1° |
| C5 | C4 | C3 | H3 | 179.7° | 179.9° |
| C4 | C5 | C6 | H5 | 179.8° | 179.9° |
| C6 | C7 | S1 | C2 | 179.3° | 178.8° |
| C6 | C7 | S1 | C1 | 169.2° | 179.1° |
| C6 | C7 | C2 | C3 | 0.8° | 1.0° |
| C6 | C7 | C2 | N2 | 179.5° | 179.4° |
| C4 | C3 | C2 | C7 | 0.6° | 0.5° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | N2 | 179.7° | 179.9° |
| S1 | C7 | C2 | C3 | 179.9° | 180.0° |
| S1 | C7 | C2 | N2 | 0.1° | 0.4° |
| C7 | S1 | C1 | N2 | 19.8° | 0.0° |
| C7 | S1 | C1 | N1 | 159.3° | 179.8° |
| S1 | C7 | C6 | H5 | 0.2° | 0.8° |
| C2 | C7 | S1 | C1 | 10.1° | 0.2° |
| C7 | C2 | C3 | N2 | 179.7° | 179.6° |
| C7 | C2 | N2 | C1 | 14.3° | 0.4° |
| C7 | C2 | C3 | H3 | 179.4° | 179.6° |
| C2 | C7 | C6 | H5 | 179.4° | 179.5° |
| S1 | C1 | N2 | C2 | 22.9° | 0.2° |
| S1 | C1 | N2 | N1 | 179.1° | 179.8° |
| S1 | C1 | N1 | H1 | 0.0° | 179.7° |
| S1 | C1 | N1 | H2 | 120.0° | 0.3° |
| C3 | C2 | N2 | C1 | 166.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.7° | 180.0° |
| C2 | N2 | C1 | N1 | 156.2° | 180.0° |
| N2 | C2 | C3 | H3 | 0.3° | 0.0° |
| N2 | C1 | N1 | H1 | 179.1° | 0.1° |
| N2 | C1 | N1 | H2 | 59.0° | 179.9° |
| C1 | N1 | H1 | H2 | 120.0° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.0° |
