PNU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.33Å | 1.38Å | Aromatic |
| C1 | N6 | sing | 1.33Å | 1.33Å | Aromatic |
| C1 | S17 | sing | 1.76Å | 1.79Å | |
| N2 | C3 | sing | 1.33Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.44Å | Aromatic |
| C3 | N18 | sing | 1.39Å | 1.43Å | |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | N6 | doub | 1.33Å | 1.43Å | Aromatic |
| C5 | CL19 | sing | 1.74Å | 1.57Å | |
| C7 | C8 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | O14 | sing | 1.35Å | 1.41Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.37Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| N9 | C10 | doub | 1.32Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.43Å | Aromatic |
| C10 | C16 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | H11C | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.46Å | 1.51Å | Aromatic |
| C13 | C15 | doub | 1.34Å | 1.35Å | Aromatic |
| C13 | H13C | sing | 1.08Å | 1.10Å | |
| O14 | C15 | sing | 1.34Å | 1.38Å | Aromatic |
| C15 | H15C | sing | 1.08Å | 1.10Å | |
| C16 | S17 | sing | 1.81Å | 1.84Å | |
| C16 | C21 | sing | 1.53Å | 1.56Å | |
| C16 | H16C | sing | 1.09Å | 1.11Å | |
| N18 | H181 | sing | 0.97Å | 1.02Å | |
| N18 | H182 | sing | 0.97Å | 1.02Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C21 | H213 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N6 | 123.2° | 121.6° |
| N2 | C1 | S17 | 118.1° | 119.2° |
| C1 | N2 | C3 | 119.0° | 120.6° |
| N6 | C1 | S17 | 118.6° | 119.2° |
| C1 | N6 | C5 | 121.5° | 120.9° |
| C1 | S17 | C16 | 101.8° | 100.0° |
| N2 | C3 | C4 | 119.4° | 119.1° |
| N2 | C3 | N18 | 120.2° | 120.5° |
| C4 | C3 | N18 | 120.4° | 120.5° |
| C3 | C4 | C5 | 120.3° | 118.4° |
| C3 | C4 | HC4 | 120.6° | 120.8° |
| C3 | N18 | H181 | 120.2° | 120.0° |
| C3 | N18 | H182 | 108.4° | 120.0° |
| C5 | C4 | HC4 | 119.0° | 120.8° |
| C4 | C5 | N6 | 116.5° | 119.3° |
| C4 | C5 | CL19 | 123.6° | 120.3° |
| N6 | C5 | CL19 | 119.9° | 120.3° |
| C8 | C7 | C12 | 121.2° | 118.3° |
| C8 | C7 | O14 | 126.0° | 134.5° |
| C7 | C8 | N9 | 116.9° | 120.3° |
| C7 | C8 | HC8 | 123.1° | 119.8° |
| C12 | C7 | O14 | 112.8° | 107.2° |
| C7 | C12 | C11 | 121.4° | 118.9° |
| C7 | C12 | C13 | 103.3° | 105.5° |
| C7 | O14 | C15 | 103.2° | 110.9° |
| N9 | C8 | HC8 | 120.0° | 119.8° |
| C8 | N9 | C10 | 123.0° | 122.6° |
| N9 | C10 | C11 | 121.5° | 121.2° |
| N9 | C10 | C16 | 124.3° | 119.4° |
| C11 | C10 | C16 | 114.1° | 119.4° |
| C10 | C11 | C12 | 116.1° | 118.7° |
| C10 | C11 | H11C | 122.5° | 120.7° |
| C10 | C16 | S17 | 106.6° | 109.5° |
| C10 | C16 | C21 | 108.8° | 109.4° |
| C10 | C16 | H16C | 112.0° | 109.5° |
| C12 | C11 | H11C | 121.4° | 120.6° |
| C11 | C12 | C13 | 135.3° | 135.6° |
| C12 | C13 | C15 | 105.0° | 106.2° |
| C12 | C13 | H13C | 131.6° | 126.9° |
| C15 | C13 | H13C | 123.4° | 127.0° |
| C13 | C15 | O14 | 115.6° | 110.2° |
| C13 | C15 | H15C | 121.5° | 124.9° |
| O14 | C15 | H15C | 123.0° | 124.9° |
| S17 | C16 | C21 | 110.3° | 109.5° |
| S17 | C16 | H16C | 110.6° | 109.5° |
| C21 | C16 | H16C | 108.4° | 109.5° |
| C16 | C21 | H211 | 108.8° | 109.6° |
| C16 | C21 | H212 | 112.4° | 109.5° |
| C16 | C21 | H213 | 112.4° | 109.5° |
| H181 | N18 | H182 | 108.4° | 120.0° |
| H211 | C21 | H212 | 112.4° | 109.5° |
| H211 | C21 | H213 | 112.5° | 109.4° |
| H212 | C21 | H213 | 98.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N6 | S17 | 179.9° | 179.7° |
| C1 | N2 | C3 | C4 | 0.1° | 0.1° |
| C1 | N2 | C3 | N18 | 179.8° | 179.9° |
| N2 | C1 | N6 | C5 | 0.2° | 0.5° |
| N2 | C1 | S17 | C16 | 179.7° | 180.0° |
| N6 | C1 | N2 | C3 | 0.2° | 0.3° |
| C1 | N6 | C5 | C4 | 0.1° | 0.5° |
| C1 | N6 | C5 | CL19 | 179.9° | 179.7° |
| N6 | C1 | S17 | C16 | 0.4° | 0.3° |
| S17 | C1 | N2 | C3 | 179.7° | 180.0° |
| S17 | C1 | N6 | C5 | 179.7° | 179.8° |
| C1 | S17 | C16 | C10 | 79.8° | 180.0° |
| C1 | S17 | C16 | C21 | 162.2° | 60.1° |
| C1 | S17 | C16 | H16C | 42.2° | 60.0° |
| N2 | C3 | C4 | N18 | 179.8° | 179.9° |
| N2 | C3 | C4 | C5 | 0.0° | 0.1° |
| N2 | C3 | C4 | HC4 | 180.0° | 180.0° |
| N2 | C3 | N18 | H181 | 180.0° | 0.1° |
| N2 | C3 | N18 | H182 | 54.7° | 180.0° |
| C3 | C4 | C5 | HC4 | 180.0° | 179.9° |
| C3 | C4 | C5 | N6 | 0.0° | 0.3° |
| C3 | C4 | C5 | CL19 | 179.8° | 179.9° |
| C4 | C3 | N18 | H181 | 0.2° | 180.0° |
| C4 | C3 | N18 | H182 | 125.1° | 0.1° |
| N18 | C3 | C4 | C5 | 179.8° | 180.0° |
| N18 | C3 | C4 | HC4 | 0.2° | 0.1° |
| C3 | N18 | H181 | H182 | 125.4° | 179.9° |
| C4 | C5 | N6 | CL19 | 179.9° | 179.8° |
| HC4 | C4 | C5 | N6 | 180.0° | 179.8° |
| HC4 | C4 | C5 | CL19 | 0.1° | 0.0° |
| C8 | C7 | C12 | O14 | 179.9° | 180.0° |
| C7 | C8 | N9 | HC8 | 180.0° | 179.8° |
| C7 | C8 | N9 | C10 | 0.1° | 0.5° |
| C8 | C7 | C12 | C11 | 0.0° | 0.0° |
| C8 | C7 | C12 | C13 | 179.9° | 180.0° |
| C8 | C7 | O14 | C15 | 179.8° | 180.0° |
| C12 | C7 | C8 | N9 | 0.2° | 0.2° |
| C12 | C7 | C8 | HC8 | 179.7° | 180.0° |
| C7 | C12 | C11 | C10 | 0.3° | 0.1° |
| C7 | C12 | C11 | C13 | 179.8° | 179.9° |
| C7 | C12 | C11 | H11C | 179.6° | 179.9° |
| C7 | C12 | C13 | C15 | 0.0° | 0.0° |
| C7 | C12 | C13 | H13C | 179.9° | 180.0° |
| C12 | C7 | O14 | C15 | 0.1° | 0.0° |
| O14 | C7 | C8 | N9 | 179.7° | 179.8° |
| O14 | C7 | C8 | HC8 | 0.3° | 0.0° |
| O14 | C7 | C12 | C11 | 179.9° | 179.9° |
| O14 | C7 | C12 | C13 | 0.0° | 0.0° |
| C7 | O14 | C15 | C13 | 0.1° | 0.0° |
| C7 | O14 | C15 | H15C | 179.9° | 180.0° |
| C8 | N9 | C10 | C11 | 0.3° | 0.5° |
| C8 | N9 | C10 | C16 | 177.3° | 179.8° |
| HC8 | C8 | N9 | C10 | 179.9° | 179.7° |
| N9 | C10 | C11 | C16 | 177.9° | 179.8° |
| N9 | C10 | C11 | C12 | 0.5° | 0.2° |
| N9 | C10 | C11 | H11C | 179.5° | 179.7° |
| N9 | C10 | C16 | S17 | 59.2° | 179.8° |
| N9 | C10 | C16 | C21 | 59.8° | 60.2° |
| N9 | C10 | C16 | H16C | 179.7° | 59.8° |
| C10 | C11 | C12 | H11C | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 179.5° | 180.0° |
| C11 | C10 | C16 | S17 | 123.0° | 0.0° |
| C11 | C10 | C16 | C21 | 118.0° | 120.0° |
| C11 | C10 | C16 | H16C | 1.9° | 120.0° |
| C16 | C10 | C11 | C12 | 177.3° | 179.9° |
| C16 | C10 | C11 | H11C | 2.7° | 0.1° |
| C10 | C16 | S17 | C21 | 118.0° | 119.9° |
| C10 | C16 | S17 | H16C | 122.0° | 120.0° |
| C10 | C16 | C21 | H16C | 122.1° | 120.0° |
| C10 | C16 | C21 | H211 | 179.9° | 60.1° |
| C10 | C16 | C21 | H212 | 54.8° | 60.0° |
| C10 | C16 | C21 | H213 | 54.7° | 180.0° |
| C11 | C12 | C13 | C15 | 179.8° | 179.9° |
| C11 | C12 | C13 | H13C | 0.2° | 0.1° |
| H11C | C11 | C12 | C13 | 0.6° | 0.1° |
| C12 | C13 | C15 | H13C | 180.0° | 180.0° |
| C12 | C13 | C15 | O14 | 0.1° | 0.0° |
| C12 | C13 | C15 | H15C | 179.9° | 180.0° |
| C13 | C15 | O14 | H15C | 180.0° | 179.9° |
| H13C | C13 | C15 | O14 | 179.9° | 180.0° |
| H13C | C13 | C15 | H15C | 0.1° | 0.1° |
| S17 | C16 | C21 | H16C | 121.3° | 120.1° |
| S17 | C16 | C21 | H211 | 63.3° | 59.9° |
| S17 | C16 | C21 | H212 | 61.9° | 180.0° |
| S17 | C16 | C21 | H213 | 171.3° | 60.1° |
| C16 | C21 | H211 | H212 | 125.2° | 120.1° |
| C16 | C21 | H211 | H213 | 125.3° | 120.0° |
| C16 | C21 | H212 | H213 | 118.4° | 120.0° |
| H16C | C16 | C21 | H211 | 57.9° | 180.0° |
| H16C | C16 | C21 | H212 | 176.9° | 59.9° |
| H16C | C16 | C21 | H213 | 67.4° | 60.0° |
| H211 | C21 | H212 | H213 | 118.4° | 119.9° |
