R3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C2 | doub | 1.21Å | 1.28Å | |
| C2 | O3 | sing | 1.35Å | 1.26Å | |
| C2 | C4 | sing | 1.48Å | 1.44Å | |
| C9 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| N1 | C5 | doub | 1.31Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.42Å | |
| O11 | C7 | doub | 1.21Å | 1.34Å | |
| C7 | O10 | sing | 1.35Å | 1.30Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| O10 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C2 | O3 | 119.2° | 120.0° |
| O12 | C2 | C4 | 118.7° | 120.0° |
| O3 | C2 | C4 | 121.8° | 120.0° |
| C2 | O3 | H1 | 109.5° | 117.0° |
| C2 | C4 | C9 | 124.6° | 119.6° |
| C2 | C4 | N1 | 115.5° | 119.6° |
| C4 | C9 | C8 | 118.3° | 119.2° |
| C9 | C4 | N1 | 119.9° | 120.9° |
| C4 | C9 | H3 | 120.9° | 120.4° |
| C9 | C8 | C6 | 119.7° | 118.3° |
| C9 | C8 | H2 | 120.1° | 120.8° |
| C8 | C9 | H3 | 120.8° | 120.4° |
| C4 | N1 | C5 | 123.0° | 121.8° |
| C8 | C6 | C5 | 119.4° | 119.1° |
| C8 | C6 | C7 | 121.7° | 120.4° |
| C6 | C8 | H2 | 120.2° | 120.9° |
| N1 | C5 | C6 | 119.6° | 120.7° |
| N1 | C5 | H4 | 120.2° | 119.6° |
| C5 | C6 | C7 | 118.8° | 120.5° |
| C6 | C5 | H4 | 120.2° | 119.6° |
| C6 | C7 | O11 | 118.9° | 120.0° |
| C6 | C7 | O10 | 123.1° | 120.0° |
| O11 | C7 | O10 | 115.4° | 120.0° |
| C7 | O10 | H5 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C2 | O3 | C4 | 173.1° | 179.7° |
| O12 | C2 | C4 | C9 | 0.9° | 0.3° |
| O12 | C2 | C4 | N1 | 179.3° | 179.8° |
| O12 | C2 | O3 | H1 | 0.0° | 0.3° |
| O3 | C2 | C4 | C9 | 174.1° | 180.0° |
| O3 | C2 | C4 | N1 | 6.1° | 0.1° |
| C2 | C4 | C9 | N1 | 179.8° | 179.9° |
| C2 | C4 | C9 | C8 | 179.1° | 180.0° |
| C2 | C4 | N1 | C5 | 179.7° | 180.0° |
| C4 | C2 | O3 | H1 | 173.1° | 180.0° |
| C2 | C4 | C9 | H3 | 0.9° | 0.0° |
| C4 | C9 | C8 | H3 | 180.0° | 180.0° |
| C4 | C9 | C8 | C6 | 2.3° | 0.0° |
| C9 | C4 | N1 | C5 | 0.5° | 0.0° |
| C4 | C9 | C8 | H2 | 177.8° | 179.7° |
| C8 | C9 | C4 | N1 | 0.7° | 0.0° |
| C9 | C8 | C6 | H2 | 180.0° | 179.8° |
| C9 | C8 | C6 | C5 | 2.7° | 0.0° |
| C9 | C8 | C6 | C7 | 178.9° | 179.7° |
| C4 | N1 | C5 | C6 | 0.1° | 0.0° |
| N1 | C4 | C9 | H3 | 179.3° | 179.9° |
| C4 | N1 | C5 | H4 | 179.9° | 180.0° |
| C8 | C6 | C5 | N1 | 1.5° | 0.0° |
| C8 | C6 | C5 | C7 | 176.3° | 179.7° |
| C8 | C6 | C7 | O11 | 32.8° | 0.0° |
| C8 | C6 | C7 | O10 | 165.9° | 180.0° |
| C6 | C8 | C9 | H3 | 177.7° | 179.9° |
| C8 | C6 | C5 | H4 | 178.5° | 180.0° |
| N1 | C5 | C6 | H4 | 180.0° | 180.0° |
| N1 | C5 | C6 | C7 | 177.8° | 179.7° |
| C5 | C6 | C7 | O11 | 151.1° | 179.7° |
| C5 | C6 | C7 | O10 | 10.3° | 0.3° |
| C5 | C6 | C8 | H2 | 177.3° | 179.7° |
| C6 | C7 | O11 | O10 | 162.7° | 180.0° |
| C7 | C6 | C8 | H2 | 1.2° | 0.0° |
| C7 | C6 | C5 | H4 | 2.2° | 0.3° |
| C6 | C7 | O10 | H5 | 162.0° | 180.0° |
| O11 | C7 | O10 | H5 | 0.0° | 0.0° |
| H2 | C8 | C9 | H3 | 2.2° | 0.3° |
