HLR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.37Å | Aromatic |
| C1 | C | sing | 1.47Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C6 | O7 | sing | 1.35Å | 1.36Å | Aromatic |
| C | N1 | doub | 1.30Å | 1.34Å | Aromatic |
| C | N2 | sing | 1.39Å | 1.35Å | |
| N1 | O7 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N2 | H21N | sing | 0.97Å | 1.00Å | |
| N2 | H22N | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.8° | 119.9° |
| C2 | C1 | C | 137.0° | 133.7° |
| C1 | C2 | C3 | 117.2° | 119.8° |
| C1 | C2 | H2 | 121.4° | 120.1° |
| C6 | C1 | C | 104.2° | 106.4° |
| C1 | C6 | C5 | 125.3° | 119.4° |
| C1 | C6 | O7 | 109.6° | 107.3° |
| C1 | C | N1 | 111.1° | 107.2° |
| C1 | C | N2 | 122.8° | 126.3° |
| C2 | C3 | C4 | 122.4° | 120.5° |
| C3 | C2 | H2 | 121.4° | 120.1° |
| C2 | C3 | H3 | 118.8° | 119.8° |
| C3 | C4 | C5 | 121.5° | 120.6° |
| C4 | C3 | H3 | 118.8° | 119.8° |
| C3 | C4 | H4 | 119.3° | 119.7° |
| C4 | C5 | C6 | 115.0° | 119.8° |
| C5 | C4 | H4 | 119.3° | 119.7° |
| C4 | C5 | H5 | 122.5° | 120.1° |
| C5 | C6 | O7 | 125.1° | 133.3° |
| C6 | C5 | H5 | 122.5° | 120.1° |
| C6 | O7 | N1 | 109.0° | 109.5° |
| N1 | C | N2 | 126.1° | 126.4° |
| C | N1 | O7 | 106.0° | 109.6° |
| C | N2 | H21N | 109.5° | 120.0° |
| C | N2 | H22N | 109.5° | 119.9° |
| H21N | N2 | H22N | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C | 179.8° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.1° |
| C2 | C1 | C6 | O7 | 179.9° | 180.0° |
| C2 | C1 | C | N1 | 179.9° | 180.0° |
| C2 | C1 | C | N2 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C1 | C6 | C5 | O7 | 179.9° | 179.8° |
| C6 | C1 | C | N1 | 0.3° | 0.2° |
| C6 | C1 | C | N2 | 179.9° | 179.8° |
| C1 | C6 | O7 | N1 | 0.1° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 179.8° | 179.7° |
| C | C1 | C6 | C5 | 179.8° | 179.7° |
| C | C1 | C6 | O7 | 0.1° | 0.2° |
| C1 | C | N1 | N2 | 179.6° | 180.0° |
| C1 | C | N1 | O7 | 0.3° | 0.2° |
| C | C1 | C2 | H2 | 0.2° | 0.3° |
| C1 | C | N2 | H21N | 179.6° | 0.0° |
| C1 | C | N2 | H22N | 60.4° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | O7 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C6 | O7 | N1 | 180.0° | 179.8° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | O7 | N1 | C | 0.3° | 0.1° |
| O7 | C6 | C5 | H5 | 0.2° | 0.1° |
| N1 | C | N2 | H21N | 0.0° | 180.0° |
| N1 | C | N2 | H22N | 120.0° | 0.0° |
| N2 | C | N1 | O7 | 180.0° | 179.8° |
| C | N2 | H21N | H22N | 120.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
