PY7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | O8 | sing | 1.43Å | 1.41Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.8° | 121.7° |
| N1 | C2 | C3 | 120.2° | 120.8° |
| N1 | C2 | H2 | 119.9° | 119.6° |
| N1 | C6 | C5 | 119.2° | 120.8° |
| N1 | C6 | H6 | 120.4° | 119.6° |
| C3 | C2 | H2 | 119.9° | 119.7° |
| C2 | C3 | C4 | 120.7° | 119.2° |
| C2 | C3 | H3 | 119.7° | 120.4° |
| C4 | C3 | H3 | 119.7° | 120.5° |
| C3 | C4 | C5 | 117.3° | 118.5° |
| C3 | C4 | C7 | 117.5° | 120.7° |
| C5 | C4 | C7 | 125.2° | 120.8° |
| C4 | C5 | C6 | 120.7° | 119.1° |
| C4 | C5 | H5 | 119.7° | 120.4° |
| C4 | C7 | O8 | 106.2° | 109.4° |
| C4 | C7 | H71 | 111.3° | 109.5° |
| C4 | C7 | H72 | 110.6° | 109.5° |
| C6 | C5 | H5 | 119.6° | 120.4° |
| C5 | C6 | H6 | 120.4° | 119.6° |
| O8 | C7 | H71 | 111.3° | 109.5° |
| O8 | C7 | H72 | 110.6° | 109.5° |
| C7 | O8 | HO8 | 109.5° | 106.8° |
| H71 | C7 | H72 | 107.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 179.8° |
| N1 | C2 | C3 | C4 | 2.5° | 0.5° |
| N1 | C2 | C3 | H3 | 177.5° | 180.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.1° |
| C2 | N1 | C6 | H6 | 180.0° | 180.0° |
| C6 | N1 | C2 | C3 | 1.5° | 0.2° |
| C6 | N1 | C2 | H2 | 178.5° | 180.0° |
| N1 | C6 | C5 | C4 | 0.5° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | H5 | 179.5° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 2.0° | 0.5° |
| C2 | C3 | C4 | C7 | 178.1° | 179.8° |
| H2 | C2 | C3 | C4 | 177.5° | 179.7° |
| H2 | C2 | C3 | H3 | 2.5° | 0.2° |
| C3 | C4 | C5 | C7 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C3 | C4 | C5 | H5 | 179.5° | 179.8° |
| C3 | C4 | C7 | O8 | 175.2° | 90.3° |
| C3 | C4 | C7 | H71 | 63.5° | 149.7° |
| C3 | C4 | C7 | H72 | 55.2° | 29.7° |
| H3 | C3 | C4 | C5 | 178.0° | 180.0° |
| H3 | C3 | C4 | C7 | 1.9° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C4 | C7 | O8 | 4.7° | 90.0° |
| C5 | C4 | C7 | H71 | 116.6° | 30.0° |
| C5 | C4 | C7 | H72 | 124.7° | 150.0° |
| C7 | C4 | C5 | C6 | 179.5° | 180.0° |
| C7 | C4 | C5 | H5 | 0.5° | 0.0° |
| C4 | C7 | O8 | H71 | 121.3° | 120.0° |
| C4 | C7 | O8 | H72 | 120.0° | 120.0° |
| C4 | C7 | H71 | H72 | 120.9° | 120.0° |
| C4 | C7 | O8 | HO8 | 112.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| O8 | C7 | H71 | H72 | 120.9° | 120.0° |
| H71 | C7 | O8 | HO8 | 8.4° | 60.0° |
| H72 | C7 | O8 | HO8 | 127.1° | 60.0° |
