PYU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.35Å | 1.42Å | |
| N1 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C4 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | O3 | sing | 1.36Å | 1.37Å | |
| C5 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C9 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C10 | doub | 1.35Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C11 | doub | 1.35Å | 1.37Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.47Å | 1.48Å | |
| O4 | C9 | sing | 1.36Å | 1.36Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| O1 | C2 | doub | 1.22Å | 1.24Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C7 | 125.9° | 125.7° |
| C2 | N1 | C8 | 127.1° | 125.7° |
| N1 | C2 | C1 | 123.7° | 120.0° |
| N1 | C2 | O1 | 118.3° | 120.0° |
| C7 | N1 | C8 | 107.0° | 108.6° |
| N1 | C7 | C10 | 108.9° | 108.1° |
| N1 | C7 | H7 | 125.6° | 126.0° |
| N1 | C8 | C11 | 109.0° | 108.2° |
| N1 | C8 | H8 | 125.5° | 125.9° |
| C1 | C4 | C6 | 120.4° | 119.8° |
| C1 | C4 | O3 | 119.9° | 120.1° |
| C4 | C1 | C3 | 119.7° | 119.6° |
| C4 | C1 | C2 | 120.7° | 120.2° |
| C6 | C4 | O3 | 119.7° | 120.1° |
| C4 | C6 | C9 | 119.1° | 120.2° |
| C4 | C6 | H6 | 120.4° | 119.9° |
| C4 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C5 | C9 | 119.4° | 120.1° |
| C3 | C5 | H5 | 120.3° | 119.9° |
| C5 | C3 | C1 | 120.4° | 119.9° |
| C5 | C3 | O2 | 117.6° | 120.0° |
| C9 | C5 | H5 | 120.3° | 119.9° |
| C5 | C9 | C6 | 121.0° | 120.4° |
| C5 | C9 | O4 | 120.9° | 119.8° |
| C9 | C6 | H6 | 120.5° | 119.9° |
| C6 | C9 | O4 | 118.1° | 119.7° |
| C10 | C7 | H7 | 125.6° | 125.9° |
| C7 | C10 | C11 | 107.7° | 107.6° |
| C7 | C10 | H10 | 126.1° | 126.1° |
| C11 | C8 | H8 | 125.5° | 125.9° |
| C8 | C11 | C10 | 107.4° | 107.5° |
| C8 | C11 | H11 | 126.3° | 126.2° |
| C11 | C10 | H10 | 126.2° | 126.3° |
| C10 | C11 | H11 | 126.3° | 126.3° |
| C3 | C1 | C2 | 119.6° | 120.2° |
| C1 | C3 | O2 | 122.0° | 120.1° |
| C1 | C2 | O1 | 118.0° | 120.0° |
| C9 | O4 | HO4 | 109.5° | 114.0° |
| C3 | O2 | HO2 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C7 | C8 | 179.8° | 179.7° |
| N1 | C2 | C1 | C4 | 68.1° | 95.0° |
| C2 | N1 | C7 | C10 | 179.9° | 179.7° |
| C2 | N1 | C7 | H7 | 0.1° | 0.4° |
| C2 | N1 | C8 | C11 | 179.8° | 179.7° |
| C2 | N1 | C8 | H8 | 0.2° | 0.3° |
| N1 | C2 | C1 | C3 | 111.6° | 85.0° |
| N1 | C2 | C1 | O1 | 179.6° | 180.0° |
| N1 | C7 | C10 | H7 | 180.0° | 179.8° |
| C7 | N1 | C8 | C11 | 0.0° | 0.1° |
| C7 | N1 | C8 | H8 | 180.0° | 179.9° |
| N1 | C7 | C10 | C11 | 0.1° | 0.1° |
| N1 | C7 | C10 | H10 | 179.9° | 180.0° |
| C7 | N1 | C2 | C1 | 180.0° | 175.0° |
| C7 | N1 | C2 | O1 | 0.4° | 5.0° |
| C8 | N1 | C7 | C10 | 0.1° | 0.1° |
| C8 | N1 | C7 | H7 | 179.9° | 179.9° |
| N1 | C8 | C11 | H8 | 180.0° | 180.0° |
| N1 | C8 | C11 | C10 | 0.0° | 0.0° |
| N1 | C8 | C11 | H11 | 180.0° | 180.0° |
| C8 | N1 | C2 | C1 | 0.2° | 5.4° |
| C8 | N1 | C2 | O1 | 179.3° | 174.6° |
| C1 | C4 | C6 | O3 | 179.7° | 179.6° |
| C4 | C1 | C3 | C5 | 0.1° | 0.0° |
| C1 | C4 | C6 | C9 | 0.1° | 0.3° |
| C1 | C4 | C6 | H6 | 179.9° | 179.7° |
| C4 | C1 | C3 | C2 | 179.8° | 180.0° |
| C4 | C1 | C3 | O2 | 180.0° | 179.7° |
| C4 | C1 | C2 | O1 | 112.3° | 85.0° |
| C1 | C4 | O3 | HO3 | 59.4° | 90.3° |
| C4 | C6 | C9 | C5 | 0.0° | 0.0° |
| C4 | C6 | C9 | H6 | 180.0° | 180.0° |
| C6 | C4 | C1 | C3 | 0.1° | 0.3° |
| C6 | C4 | C1 | C2 | 179.6° | 179.7° |
| C4 | C6 | C9 | O4 | 179.7° | 179.7° |
| C6 | C4 | O3 | HO3 | 120.9° | 90.1° |
| O3 | C4 | C6 | C9 | 179.8° | 180.0° |
| O3 | C4 | C6 | H6 | 0.2° | 0.0° |
| O3 | C4 | C1 | C3 | 179.8° | 180.0° |
| O3 | C4 | C1 | C2 | 0.1° | 0.0° |
| C3 | C5 | C9 | H5 | 180.0° | 179.8° |
| C3 | C5 | C9 | C6 | 0.1° | 0.3° |
| C5 | C3 | C1 | O2 | 180.0° | 179.8° |
| C5 | C3 | C1 | C2 | 179.7° | 179.9° |
| C3 | C5 | C9 | O4 | 179.6° | 180.0° |
| C5 | C3 | O2 | HO2 | 79.0° | 95.0° |
| C5 | C9 | C6 | O4 | 179.7° | 179.7° |
| C5 | C9 | C6 | H6 | 180.0° | 180.0° |
| C9 | C5 | C3 | C1 | 0.0° | 0.2° |
| C9 | C5 | C3 | O2 | 179.9° | 180.0° |
| C5 | C9 | O4 | HO4 | 118.0° | 89.9° |
| H5 | C5 | C9 | C6 | 179.9° | 180.0° |
| H5 | C5 | C3 | C1 | 180.0° | 180.0° |
| H5 | C5 | C9 | O4 | 0.4° | 0.2° |
| H5 | C5 | C3 | O2 | 0.1° | 0.2° |
| C6 | C9 | O4 | HO4 | 61.7° | 89.8° |
| H6 | C6 | C9 | O4 | 0.3° | 0.3° |
| C7 | C10 | C11 | C8 | 0.1° | 0.0° |
| C7 | C10 | C11 | H10 | 180.0° | 179.9° |
| C7 | C10 | C11 | H11 | 179.9° | 179.9° |
| H7 | C7 | C10 | C11 | 179.9° | 179.9° |
| H7 | C7 | C10 | H10 | 0.1° | 0.1° |
| C8 | C11 | C10 | H11 | 180.0° | 180.0° |
| C8 | C11 | C10 | H10 | 179.9° | 180.0° |
| H8 | C8 | C11 | C10 | 180.0° | 180.0° |
| H8 | C8 | C11 | H11 | 0.0° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| C3 | C1 | C2 | O1 | 67.9° | 95.0° |
| C1 | C3 | O2 | HO2 | 101.1° | 85.2° |
| C2 | C1 | C3 | O2 | 0.3° | 0.3° |
