U4K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.36Å | 1.39Å | Aromatic |
| C15 | C01 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| O10 | C09 | doub | 1.21Å | 1.26Å | |
| C09 | O11 | sing | 1.34Å | 1.26Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| C01 | C02 | doub | 1.40Å | 1.41Å | Aromatic |
| S07 | C06 | sing | 1.76Å | 1.82Å | |
| S07 | C08 | sing | 1.81Å | 1.82Å | |
| C12 | C02 | sing | 1.42Å | 1.38Å | Aromatic |
| C12 | C06 | sing | 1.41Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.41Å | 1.41Å | Aromatic |
| C06 | N05 | doub | 1.32Å | 1.32Å | Aromatic |
| C03 | C04 | doub | 1.36Å | 1.39Å | Aromatic |
| N05 | C04 | sing | 1.33Å | 1.32Å | Aromatic |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| O11 | H9 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.1° | 121.0° |
| C14 | C15 | C01 | 120.2° | 120.9° |
| C15 | C14 | H7 | 119.9° | 119.5° |
| C14 | C15 | H8 | 119.9° | 119.6° |
| C14 | C13 | C12 | 119.7° | 119.6° |
| C14 | C13 | H6 | 120.1° | 120.2° |
| C13 | C14 | H7 | 120.0° | 119.5° |
| C15 | C01 | C02 | 119.7° | 119.5° |
| C15 | C01 | H1 | 120.1° | 120.3° |
| C01 | C15 | H8 | 119.9° | 119.5° |
| C13 | C12 | C02 | 120.1° | 119.4° |
| C13 | C12 | C06 | 121.7° | 122.1° |
| C12 | C13 | H6 | 120.1° | 120.2° |
| O10 | C09 | O11 | 120.2° | 120.0° |
| O10 | C09 | C08 | 119.9° | 120.0° |
| O11 | C09 | C08 | 119.9° | 120.0° |
| C09 | O11 | H9 | 109.5° | 117.0° |
| C09 | C08 | S07 | 109.8° | 109.5° |
| C09 | C08 | H4 | 109.4° | 109.5° |
| C09 | C08 | H5 | 109.4° | 109.5° |
| C01 | C02 | C12 | 120.0° | 119.6° |
| C01 | C02 | C03 | 120.6° | 122.1° |
| C02 | C01 | H1 | 120.1° | 120.3° |
| C06 | S07 | C08 | 107.6° | 100.0° |
| S07 | C06 | C12 | 119.6° | 120.1° |
| S07 | C06 | N05 | 118.9° | 120.1° |
| S07 | C08 | H4 | 109.4° | 109.4° |
| S07 | C08 | H5 | 109.4° | 109.5° |
| C02 | C12 | C06 | 118.2° | 118.5° |
| C12 | C02 | C03 | 119.4° | 118.3° |
| C12 | C06 | N05 | 121.5° | 119.7° |
| C02 | C03 | C04 | 118.4° | 118.9° |
| C02 | C03 | H2 | 120.8° | 120.6° |
| C06 | N05 | C04 | 121.3° | 122.6° |
| C03 | C04 | N05 | 121.3° | 122.0° |
| C04 | C03 | H2 | 120.8° | 120.5° |
| C03 | C04 | H3 | 119.4° | 119.0° |
| N05 | C04 | H3 | 119.4° | 119.0° |
| H4 | C08 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H7 | 180.0° | 179.5° |
| C14 | C15 | C01 | H8 | 180.0° | 179.5° |
| C15 | C14 | C13 | C12 | 0.2° | 0.2° |
| C14 | C15 | C01 | C02 | 0.0° | 0.5° |
| C14 | C15 | C01 | H1 | 180.0° | 179.8° |
| C15 | C14 | C13 | H6 | 179.8° | 179.8° |
| C13 | C14 | C15 | C01 | 0.1° | 0.5° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | C02 | 0.2° | 0.0° |
| C14 | C13 | C12 | C06 | 179.8° | 180.0° |
| C13 | C14 | C15 | H8 | 179.9° | 180.0° |
| C15 | C01 | C02 | H1 | 180.0° | 179.8° |
| C15 | C01 | C02 | C12 | 0.0° | 0.2° |
| C15 | C01 | C02 | C03 | 179.9° | 179.7° |
| C01 | C15 | C14 | H7 | 179.9° | 180.0° |
| C13 | C12 | C02 | C01 | 0.1° | 0.0° |
| C13 | C12 | C06 | S07 | 0.1° | 0.1° |
| C13 | C12 | C02 | C06 | 180.0° | 180.0° |
| C13 | C12 | C02 | C03 | 179.8° | 180.0° |
| C13 | C12 | C06 | N05 | 179.6° | 180.0° |
| C12 | C13 | C14 | H7 | 179.8° | 179.8° |
| O10 | C09 | O11 | C08 | 179.8° | 180.0° |
| O10 | C09 | C08 | S07 | 8.8° | 0.0° |
| O10 | C09 | C08 | H4 | 128.8° | 119.9° |
| O10 | C09 | C08 | H5 | 111.3° | 120.1° |
| O10 | C09 | O11 | H9 | 0.0° | 0.0° |
| O11 | C09 | C08 | S07 | 171.1° | 180.0° |
| O11 | C09 | C08 | H4 | 51.0° | 60.0° |
| O11 | C09 | C08 | H5 | 68.9° | 60.0° |
| C09 | C08 | S07 | C06 | 171.6° | 180.0° |
| C09 | C08 | S07 | H4 | 120.0° | 120.0° |
| C09 | C08 | S07 | H5 | 120.1° | 120.0° |
| C09 | C08 | H4 | H5 | 119.9° | 120.0° |
| C08 | C09 | O11 | H9 | 179.8° | 180.0° |
| C01 | C02 | C12 | C03 | 179.9° | 180.0° |
| C01 | C02 | C12 | C06 | 179.9° | 180.0° |
| C01 | C02 | C03 | C04 | 179.9° | 180.0° |
| C01 | C02 | C03 | H2 | 0.1° | 0.0° |
| C02 | C01 | C15 | H8 | 180.0° | 180.0° |
| S07 | C06 | C12 | C02 | 179.8° | 180.0° |
| S07 | C06 | C12 | N05 | 179.5° | 179.9° |
| S07 | C06 | N05 | C04 | 179.9° | 180.0° |
| C06 | S07 | C08 | H4 | 51.5° | 60.0° |
| C06 | S07 | C08 | H5 | 68.4° | 60.0° |
| C08 | S07 | C06 | C12 | 174.1° | 180.0° |
| C08 | S07 | C06 | N05 | 5.4° | 0.1° |
| S07 | C08 | H4 | H5 | 119.8° | 119.9° |
| C02 | C12 | C06 | N05 | 0.3° | 0.0° |
| C12 | C02 | C03 | C04 | 0.0° | 0.0° |
| C12 | C02 | C01 | H1 | 180.0° | 180.0° |
| C12 | C02 | C03 | H2 | 180.0° | 180.0° |
| C02 | C12 | C13 | H6 | 179.8° | 180.0° |
| C06 | C12 | C02 | C03 | 0.1° | 0.0° |
| C12 | C06 | N05 | C04 | 0.4° | 0.0° |
| C06 | C12 | C13 | H6 | 0.1° | 0.0° |
| C02 | C03 | C04 | H2 | 180.0° | 180.0° |
| C02 | C03 | C04 | N05 | 0.1° | 0.0° |
| C03 | C02 | C01 | H1 | 0.1° | 0.0° |
| C02 | C03 | C04 | H3 | 179.9° | 180.0° |
| C06 | N05 | C04 | C03 | 0.3° | 0.0° |
| C06 | N05 | C04 | H3 | 179.7° | 179.9° |
| C03 | C04 | N05 | H3 | 180.0° | 179.9° |
| N05 | C04 | C03 | H2 | 179.9° | 180.0° |
| H1 | C01 | C15 | H8 | 0.0° | 0.2° |
| H2 | C03 | C04 | H3 | 0.1° | 0.1° |
| H6 | C13 | C14 | H7 | 0.2° | 0.2° |
| H7 | C14 | C15 | H8 | 0.1° | 0.5° |
