PYC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O7 | C1 | doub | 1.28Å | 1.27Å | |
| O8 | C1 | sing | 1.28Å | 1.23Å | |
| C1 | C2 | sing | 1.46Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N6 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | H31 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.36Å | 1.41Å | Aromatic |
| C4 | H41 | sing | 1.08Å | 1.10Å | |
| C5 | N6 | sing | 1.35Å | 1.34Å | Aromatic |
| C5 | H61 | sing | 1.08Å | 1.10Å | |
| N6 | HN6 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O7 | C1 | O8 | 122.8° | 120.0° |
| O7 | C1 | C2 | 120.2° | 120.0° |
| O8 | C1 | C2 | 117.0° | 120.0° |
| C1 | C2 | C3 | 133.6° | 126.2° |
| C1 | C2 | N6 | 119.1° | 126.3° |
| C3 | C2 | N6 | 107.2° | 107.5° |
| C2 | C3 | C4 | 107.4° | 106.9° |
| C2 | C3 | H31 | 126.5° | 126.6° |
| C2 | N6 | C5 | 110.7° | 108.7° |
| C2 | N6 | HN6 | 125.7° | 125.6° |
| C4 | C3 | H31 | 126.1° | 126.5° |
| C3 | C4 | C5 | 108.0° | 107.9° |
| C3 | C4 | H41 | 125.2° | 126.0° |
| C5 | C4 | H41 | 126.8° | 126.1° |
| C4 | C5 | N6 | 106.7° | 109.0° |
| C4 | C5 | H61 | 128.6° | 125.5° |
| N6 | C5 | H61 | 124.7° | 125.4° |
| C5 | N6 | HN6 | 123.6° | 125.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O7 | C1 | O8 | C2 | 179.6° | 179.7° |
| O7 | C1 | C2 | C3 | 0.6° | 179.7° |
| O7 | C1 | C2 | N6 | 179.4° | 0.1° |
| O8 | C1 | C2 | C3 | 179.9° | 0.6° |
| O8 | C1 | C2 | N6 | 0.1° | 179.7° |
| C1 | C2 | C3 | N6 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 179.8° | 179.8° |
| C1 | C2 | C3 | H31 | 0.2° | 0.2° |
| C1 | C2 | N6 | C5 | 179.8° | 180.0° |
| C1 | C2 | N6 | HN6 | 0.3° | 0.1° |
| C2 | C3 | C4 | H31 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.1° | 0.4° |
| C2 | C3 | C4 | H41 | 180.0° | 179.8° |
| C3 | C2 | N6 | C5 | 0.3° | 0.2° |
| C3 | C2 | N6 | HN6 | 179.7° | 179.7° |
| N6 | C2 | C3 | C4 | 0.2° | 0.4° |
| N6 | C2 | C3 | H31 | 179.8° | 180.0° |
| C2 | N6 | C5 | C4 | 0.2° | 0.0° |
| C2 | N6 | C5 | HN6 | 180.0° | 179.9° |
| C2 | N6 | C5 | H61 | 179.9° | 180.0° |
| C3 | C4 | C5 | H41 | 179.9° | 179.8° |
| C3 | C4 | C5 | N6 | 0.1° | 0.3° |
| C3 | C4 | C5 | H61 | 180.0° | 179.8° |
| H31 | C3 | C4 | C5 | 179.9° | 180.0° |
| H31 | C3 | C4 | H41 | 0.0° | 0.2° |
| C4 | C5 | N6 | H61 | 179.9° | 180.0° |
| C4 | C5 | N6 | HN6 | 179.8° | 179.9° |
| H41 | C4 | C5 | N6 | 179.9° | 180.0° |
| H41 | C4 | C5 | H61 | 0.1° | 0.0° |
| H61 | C5 | N6 | HN6 | 0.2° | 0.1° |
