A1H88
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.36Å | 1.37Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C8 | S1 | sing | 1.76Å | 1.75Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.40Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.76Å | Aromatic |
| C4 | C9 | sing | 1.41Å | 1.39Å | Aromatic |
| C9 | N3 | sing | 1.35Å | 1.40Å | Aromatic |
| C2 | N3 | doub | 1.29Å | 1.31Å | Aromatic |
| C2 | N2 | sing | 1.38Å | 1.34Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | C7 | 123.1° | 120.1° |
| O6 | C6 | C5 | 116.4° | 120.0° |
| C6 | O6 | H6 | 109.5° | 114.0° |
| C7 | C6 | C5 | 120.6° | 119.9° |
| C6 | C7 | C8 | 118.4° | 120.2° |
| C6 | C7 | H1 | 120.8° | 119.9° |
| C6 | C5 | C4 | 120.3° | 120.6° |
| C6 | C5 | H3 | 119.8° | 119.8° |
| C7 | C8 | S1 | 128.8° | 131.1° |
| C7 | C8 | C9 | 121.6° | 120.4° |
| C8 | C7 | H1 | 120.8° | 119.9° |
| C5 | C4 | C9 | 120.0° | 120.4° |
| C5 | C4 | H2 | 120.0° | 119.8° |
| C4 | C5 | H3 | 119.8° | 119.7° |
| S1 | C8 | C9 | 109.6° | 108.5° |
| C8 | S1 | C2 | 88.7° | 90.4° |
| C8 | C9 | C4 | 119.1° | 118.5° |
| C8 | C9 | N3 | 115.3° | 112.8° |
| S1 | C2 | N3 | 115.7° | 110.4° |
| S1 | C2 | N2 | 120.2° | 124.8° |
| C4 | C9 | N3 | 125.6° | 128.6° |
| C9 | C4 | H2 | 120.0° | 119.8° |
| C9 | N3 | C2 | 110.7° | 117.9° |
| N3 | C2 | N2 | 124.1° | 124.8° |
| C2 | N2 | H4 | 109.5° | 120.0° |
| C2 | N2 | H5 | 109.5° | 120.0° |
| H4 | N2 | H5 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C7 | C5 | 179.8° | 180.0° |
| O6 | C6 | C7 | C8 | 179.8° | 180.0° |
| O6 | C6 | C5 | C4 | 179.7° | 179.5° |
| O6 | C6 | C7 | H1 | 0.2° | 0.0° |
| O6 | C6 | C5 | H3 | 0.4° | 0.0° |
| C6 | C7 | C8 | H1 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.5° |
| C6 | C7 | C8 | S1 | 179.5° | 179.9° |
| C6 | C7 | C8 | C9 | 0.6° | 0.2° |
| C7 | C6 | C5 | H3 | 179.5° | 180.0° |
| C7 | C6 | O6 | H6 | 180.0° | 90.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.5° |
| C6 | C5 | C4 | C9 | 0.4° | 0.8° |
| C5 | C6 | C7 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 179.5° | 179.7° |
| C5 | C6 | O6 | H6 | 0.2° | 90.0° |
| C7 | C8 | S1 | C9 | 179.9° | 179.7° |
| C7 | C8 | S1 | C2 | 179.6° | 180.0° |
| C7 | C8 | C9 | C4 | 0.7° | 0.0° |
| C7 | C8 | C9 | N3 | 179.7° | 179.8° |
| C5 | C4 | C9 | C8 | 0.2° | 0.6° |
| C5 | C4 | C9 | H2 | 180.0° | 179.4° |
| C5 | C4 | C9 | N3 | 179.7° | 179.3° |
| S1 | C8 | C9 | C4 | 179.4° | 179.7° |
| S1 | C8 | C9 | N3 | 0.2° | 0.4° |
| C8 | S1 | C2 | N3 | 0.3° | 0.0° |
| C8 | S1 | C2 | N2 | 179.1° | 179.7° |
| S1 | C8 | C7 | H1 | 0.5° | 0.0° |
| C9 | C8 | S1 | C2 | 0.2° | 0.3° |
| C8 | C9 | C4 | N3 | 179.6° | 179.8° |
| C8 | C9 | N3 | C2 | 0.0° | 0.5° |
| C9 | C8 | C7 | H1 | 179.4° | 179.7° |
| C8 | C9 | C4 | H2 | 179.9° | 180.0° |
| S1 | C2 | N3 | C9 | 0.2° | 0.2° |
| S1 | C2 | N3 | N2 | 179.4° | 179.8° |
| S1 | C2 | N2 | H4 | 0.0° | 179.7° |
| S1 | C2 | N2 | H5 | 120.0° | 0.2° |
| C4 | C9 | N3 | C2 | 179.6° | 179.7° |
| C9 | C4 | C5 | H3 | 179.5° | 179.7° |
| C9 | N3 | C2 | N2 | 179.2° | 180.0° |
| N3 | C9 | C4 | H2 | 0.3° | 0.2° |
| N3 | C2 | N2 | H4 | 179.4° | 0.0° |
| N3 | C2 | N2 | H5 | 60.7° | 180.0° |
| C2 | N2 | H4 | H5 | 120.0° | 180.0° |
| H2 | C4 | C5 | H3 | 0.5° | 0.3° |
