71A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.36Å | |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C6 | 121.0° | 120.5° |
| O1 | C1 | C2 | 119.3° | 120.5° |
| C1 | O1 | H5 | 109.5° | 114.0° |
| C6 | C1 | C2 | 119.7° | 119.0° |
| C1 | C6 | C5 | 119.0° | 118.4° |
| C1 | C6 | H3 | 120.5° | 120.8° |
| C1 | C2 | N3 | 120.0° | 120.7° |
| C1 | C2 | H4 | 120.0° | 119.6° |
| C6 | C5 | C4 | 119.2° | 119.2° |
| C6 | C5 | H1 | 120.4° | 120.4° |
| C5 | C6 | H3 | 120.5° | 120.8° |
| C2 | N3 | C4 | 121.9° | 121.7° |
| N3 | C2 | H4 | 120.0° | 119.7° |
| C5 | C4 | N3 | 120.3° | 120.9° |
| C4 | C5 | H1 | 120.4° | 120.4° |
| C5 | C4 | H2 | 119.8° | 119.6° |
| N3 | C4 | H2 | 119.8° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C6 | C2 | 179.9° | 179.5° |
| O1 | C1 | C6 | C5 | 179.9° | 180.0° |
| O1 | C1 | C2 | N3 | 179.8° | 179.7° |
| O1 | C1 | C6 | H3 | 0.1° | 0.1° |
| O1 | C1 | C2 | H4 | 0.1° | 0.2° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C1 | C2 | N3 | 0.0° | 0.8° |
| C1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C1 | C6 | C5 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | H4 | 180.0° | 179.7° |
| C6 | C1 | O1 | H5 | 180.0° | 90.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.5° |
| C1 | C2 | N3 | H4 | 180.0° | 179.5° |
| C1 | C2 | N3 | C4 | 0.0° | 0.5° |
| C2 | C1 | C6 | H3 | 180.0° | 179.5° |
| C2 | C1 | O1 | H5 | 0.1° | 89.4° |
| C6 | C5 | C4 | H1 | 180.0° | 179.8° |
| C6 | C5 | C4 | N3 | 0.1° | 0.3° |
| C6 | C5 | C4 | H2 | 179.9° | 179.7° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| C2 | N3 | C4 | H2 | 179.9° | 180.0° |
| C5 | C4 | N3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| N3 | C4 | C5 | H1 | 179.9° | 180.0° |
| C4 | N3 | C2 | H4 | 180.0° | 180.0° |
| H1 | C5 | C4 | H2 | 0.1° | 0.0° |
| H1 | C5 | C6 | H3 | 0.1° | 0.2° |
