NUK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.22Å | 1.23Å | |
| C5 | O | sing | 1.35Å | 1.31Å | |
| C5 | C4 | sing | 1.46Å | 1.47Å | |
| C4 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| C4 | S1 | sing | 1.75Å | 1.74Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| S1 | C6 | sing | 1.77Å | 1.74Å | Aromatic |
| C6 | C | sing | 1.41Å | 1.45Å | Aromatic |
| C6 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C | C1 | doub | 1.32Å | 1.37Å | Aromatic |
| C2 | S | sing | 1.77Å | 1.72Å | Aromatic |
| S | C1 | sing | 1.75Å | 1.73Å | Aromatic |
| O | H | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C | HA | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | O | 123.8° | 120.0° |
| O1 | C5 | C4 | 121.3° | 120.0° |
| O | C5 | C4 | 114.9° | 120.0° |
| C5 | O | H | 109.5° | 114.0° |
| C5 | C4 | C3 | 128.6° | 125.0° |
| C5 | C4 | S1 | 119.4° | 125.0° |
| C3 | C4 | S1 | 111.8° | 110.1° |
| C4 | C3 | C2 | 111.7° | 115.3° |
| C4 | C3 | H3 | 124.2° | 122.3° |
| C4 | S1 | C6 | 91.6° | 91.5° |
| C3 | C2 | C6 | 114.0° | 113.5° |
| C3 | C2 | S | 136.3° | 137.3° |
| C2 | C3 | H3 | 124.1° | 122.4° |
| S1 | C6 | C | 133.7° | 137.4° |
| S1 | C6 | C2 | 110.9° | 109.6° |
| C | C6 | C2 | 115.4° | 113.0° |
| C6 | C | C1 | 109.4° | 115.8° |
| C6 | C | HA | 125.3° | 122.1° |
| C6 | C2 | S | 109.7° | 109.2° |
| C | C1 | S | 113.1° | 110.5° |
| C1 | C | HA | 125.3° | 122.1° |
| C | C1 | H1 | 123.5° | 124.7° |
| C2 | S | C1 | 92.4° | 91.4° |
| S | C1 | H1 | 123.4° | 124.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | O | C4 | 179.0° | 179.7° |
| O1 | C5 | C4 | C3 | 180.0° | 0.0° |
| O1 | C5 | C4 | S1 | 4.7° | 179.7° |
| O1 | C5 | O | H | 0.0° | 0.0° |
| O | C5 | C4 | C3 | 0.9° | 179.7° |
| O | C5 | C4 | S1 | 174.3° | 0.6° |
| C5 | C4 | C3 | S1 | 175.6° | 179.8° |
| C5 | C4 | C3 | C2 | 174.1° | 180.0° |
| C5 | C4 | S1 | C6 | 174.8° | 180.0° |
| C4 | C5 | O | H | 179.0° | 179.7° |
| C5 | C4 | C3 | H3 | 5.9° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C3 | C4 | S1 | C6 | 1.2° | 0.3° |
| C4 | C3 | C2 | C6 | 1.0° | 0.0° |
| C4 | C3 | C2 | S | 176.5° | 180.0° |
| S1 | C4 | C3 | C2 | 1.5° | 0.2° |
| C4 | S1 | C6 | C | 177.1° | 179.9° |
| C4 | S1 | C6 | C2 | 0.6° | 0.2° |
| S1 | C4 | C3 | H3 | 178.6° | 179.7° |
| C3 | C2 | C6 | S1 | 0.1° | 0.2° |
| C3 | C2 | C6 | C | 178.3° | 179.9° |
| C3 | C2 | C6 | S | 178.1° | 180.0° |
| C3 | C2 | S | C1 | 177.7° | 179.9° |
| S1 | C6 | C | C2 | 177.7° | 179.7° |
| S1 | C6 | C | C1 | 177.6° | 179.9° |
| S1 | C6 | C2 | S | 178.1° | 179.8° |
| S1 | C6 | C | HA | 2.4° | 0.1° |
| C6 | C | C1 | HA | 180.0° | 180.0° |
| C | C6 | C2 | S | 0.2° | 0.1° |
| C6 | C | C1 | S | 0.0° | 0.3° |
| C6 | C | C1 | H1 | 180.0° | 179.9° |
| C2 | C6 | C | C1 | 0.1° | 0.3° |
| C6 | C2 | S | C1 | 0.1° | 0.1° |
| C6 | C2 | C3 | H3 | 179.0° | 179.9° |
| C2 | C6 | C | HA | 179.9° | 179.8° |
| C | C1 | S | C2 | 0.1° | 0.2° |
| C | C1 | S | H1 | 180.0° | 179.7° |
| S | C2 | C3 | H3 | 3.5° | 0.1° |
| C2 | S | C1 | H1 | 180.0° | 180.0° |
| S | C1 | C | HA | 180.0° | 179.7° |
| HA | C | C1 | H1 | 0.0° | 0.0° |
