YKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | O5 | sing | 1.43Å | 1.46Å | |
| C2 | N2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.57Å | |
| O4 | CAU | sing | 1.43Å | 1.45Å | |
| C5 | O5 | sing | 1.43Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| CAL | CAM | doub | 1.38Å | 1.43Å | Aromatic |
| CAL | CAN | sing | 1.38Å | 1.43Å | Aromatic |
| CAM | CAO | sing | 1.38Å | 1.43Å | Aromatic |
| CAN | CAP | doub | 1.38Å | 1.43Å | Aromatic |
| CAO | CAU | sing | 1.51Å | 1.39Å | |
| CAO | CBC | doub | 1.38Å | 1.43Å | Aromatic |
| CAP | CBC | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| N2 | HN21 | sing | 1.01Å | 1.00Å | |
| N2 | HN22 | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å | |
| CAU | HAU | sing | 1.09Å | 1.10Å | |
| CAU | HAUA | sing | 1.09Å | 1.10Å | |
| CBC | HBC | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 108.0° | 109.5° |
| O1 | C1 | O5 | 108.8° | 109.5° |
| O1 | C1 | H1 | 110.4° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.1° |
| C2 | C1 | O5 | 110.6° | 109.4° |
| C1 | C2 | N2 | 110.2° | 109.6° |
| C1 | C2 | C3 | 109.3° | 109.2° |
| C2 | C1 | H1 | 108.9° | 109.5° |
| C1 | C2 | H2 | 108.7° | 109.5° |
| C1 | O5 | C5 | 112.1° | 114.1° |
| O5 | C1 | H1 | 110.1° | 109.5° |
| N2 | C2 | C3 | 110.3° | 109.5° |
| N2 | C2 | H2 | 109.7° | 109.5° |
| C2 | N2 | HN21 | 109.5° | 111.0° |
| C2 | N2 | HN22 | 109.4° | 111.1° |
| C2 | C3 | O3 | 110.3° | 109.6° |
| C2 | C3 | C4 | 109.4° | 109.0° |
| C3 | C2 | H2 | 108.7° | 109.5° |
| C2 | C3 | H3 | 108.4° | 109.5° |
| O3 | C3 | C4 | 110.7° | 109.6° |
| O3 | C3 | H3 | 109.7° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | O4 | 110.0° | 109.5° |
| C3 | C4 | C5 | 108.5° | 109.2° |
| C4 | C3 | H3 | 108.3° | 109.6° |
| C3 | C4 | H4 | 109.0° | 109.5° |
| O4 | C4 | C5 | 110.2° | 109.5° |
| C4 | O4 | CAU | 114.0° | 114.0° |
| O4 | C4 | H4 | 110.4° | 109.5° |
| C4 | C5 | O5 | 109.8° | 109.4° |
| C4 | C5 | C6 | 110.5° | 109.5° |
| C5 | C4 | H4 | 108.7° | 109.6° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| O4 | CAU | CAO | 116.7° | 109.4° |
| O4 | CAU | HAU | 107.6° | 109.5° |
| O4 | CAU | HAUA | 107.6° | 109.4° |
| O5 | C5 | C6 | 109.8° | 109.5° |
| O5 | C5 | H5 | 109.6° | 109.5° |
| C5 | C6 | O6 | 111.1° | 109.5° |
| C6 | C5 | H5 | 108.7° | 109.5° |
| C5 | C6 | H61 | 109.1° | 109.5° |
| C5 | C6 | H62 | 109.1° | 109.5° |
| O6 | C6 | H61 | 109.1° | 109.4° |
| O6 | C6 | H62 | 109.1° | 109.5° |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| CAM | CAL | CAN | 119.7° | 120.0° |
| CAL | CAM | CAO | 120.0° | 120.0° |
| CAM | CAL | HAL | 120.1° | 120.0° |
| CAL | CAM | HAM | 120.0° | 120.0° |
| CAL | CAN | CAP | 120.2° | 120.0° |
| CAN | CAL | HAL | 120.1° | 120.0° |
| CAL | CAN | HAN | 119.9° | 120.0° |
| CAM | CAO | CAU | 120.7° | 120.0° |
| CAM | CAO | CBC | 120.1° | 120.0° |
| CAO | CAM | HAM | 120.0° | 120.0° |
| CAN | CAP | CBC | 119.8° | 120.0° |
| CAP | CAN | HAN | 119.9° | 120.0° |
| CAN | CAP | HAP | 120.1° | 120.0° |
| CAU | CAO | CBC | 119.2° | 120.0° |
| CAO | CAU | HAU | 107.6° | 109.5° |
| CAO | CAU | HAUA | 107.6° | 109.5° |
| CAO | CBC | CAP | 120.1° | 120.0° |
| CAO | CBC | HBC | 119.9° | 120.0° |
| CBC | CAP | HAP | 120.1° | 120.0° |
| CAP | CBC | HBC | 119.9° | 120.0° |
| HN21 | N2 | HN22 | 109.5° | 111.0° |
| H61 | C6 | H62 | 109.5° | 109.4° |
| HAU | CAU | HAUA | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O5 | 118.9° | 120.0° |
| O1 | C1 | C2 | H1 | 119.9° | 120.0° |
| O1 | C1 | O5 | H1 | 121.1° | 120.0° |
| O1 | C1 | C2 | N2 | 61.1° | 57.5° |
| O1 | C1 | C2 | C3 | 60.2° | 62.4° |
| O1 | C1 | O5 | C5 | 58.1° | 58.8° |
| O1 | C1 | C2 | H2 | 178.7° | 177.7° |
| C2 | C1 | O5 | H1 | 120.4° | 120.0° |
| C1 | C2 | N2 | C3 | 120.7° | 119.7° |
| C1 | C2 | N2 | H2 | 119.6° | 120.2° |
| C1 | C2 | C3 | H2 | 118.5° | 119.9° |
| C1 | C2 | C3 | O3 | 179.8° | 176.9° |
| C1 | C2 | C3 | C4 | 58.2° | 57.0° |
| C2 | C1 | O5 | C5 | 60.4° | 61.2° |
| C1 | C2 | N2 | HN21 | 180.0° | 60.0° |
| C1 | C2 | N2 | HN22 | 60.0° | 176.1° |
| C1 | C2 | C3 | H3 | 59.7° | 63.0° |
| C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
| O5 | C1 | C2 | N2 | 180.0° | 177.5° |
| O5 | C1 | C2 | C3 | 58.7° | 57.6° |
| C1 | O5 | C5 | C4 | 60.0° | 61.2° |
| C1 | O5 | C5 | C6 | 178.4° | 178.9° |
| O5 | C1 | C2 | H2 | 59.8° | 62.3° |
| C1 | O5 | C5 | H5 | 59.1° | 58.8° |
| O5 | C1 | O1 | HO1 | 59.9° | 60.1° |
| N2 | C2 | C3 | H2 | 120.3° | 120.1° |
| N2 | C2 | C3 | O3 | 58.6° | 63.2° |
| N2 | C2 | C3 | C4 | 179.4° | 176.9° |
| N2 | C2 | C1 | H1 | 58.9° | 62.5° |
| C2 | N2 | HN21 | HN22 | 120.0° | 124.0° |
| N2 | C2 | C3 | H3 | 61.5° | 57.0° |
| C2 | C3 | O3 | C4 | 121.2° | 119.6° |
| C2 | C3 | O3 | H3 | 119.3° | 120.2° |
| C2 | C3 | C4 | H3 | 117.9° | 119.9° |
| C2 | C3 | C4 | O4 | 178.5° | 176.8° |
| C2 | C3 | C4 | C5 | 57.8° | 57.0° |
| C3 | C2 | C1 | H1 | 179.8° | 177.6° |
| C3 | C2 | N2 | HN21 | 59.3° | 179.7° |
| C3 | C2 | N2 | HN22 | 60.7° | 56.3° |
| C2 | C3 | O3 | HO3 | 180.0° | 59.9° |
| C2 | C3 | C4 | H4 | 60.4° | 63.1° |
| O3 | C3 | C4 | H3 | 120.3° | 120.2° |
| O3 | C3 | C4 | O4 | 59.7° | 63.2° |
| O3 | C3 | C4 | C5 | 179.6° | 176.9° |
| O3 | C3 | C2 | H2 | 61.7° | 56.9° |
| O3 | C3 | C4 | H4 | 61.4° | 56.9° |
| C3 | C4 | O4 | C5 | 119.6° | 119.7° |
| C3 | C4 | O4 | H4 | 120.3° | 120.1° |
| C3 | C4 | C5 | H4 | 118.4° | 120.0° |
| C3 | C4 | O4 | CAU | 134.1° | 95.2° |
| C3 | C4 | C5 | O5 | 58.0° | 57.6° |
| C3 | C4 | C5 | C6 | 179.2° | 177.6° |
| C4 | C3 | C2 | H2 | 60.3° | 63.0° |
| C4 | C3 | O3 | HO3 | 58.8° | 179.5° |
| C3 | C4 | C5 | H5 | 61.8° | 62.4° |
| O4 | C4 | C5 | H4 | 121.1° | 120.1° |
| O4 | C4 | C5 | O5 | 178.5° | 177.5° |
| O4 | C4 | C5 | C6 | 60.3° | 62.5° |
| C4 | O4 | CAU | CAO | 178.3° | 174.9° |
| O4 | C4 | C3 | H3 | 60.6° | 57.0° |
| O4 | C4 | C5 | H5 | 58.7° | 57.5° |
| C4 | O4 | CAU | HAU | 60.6° | 65.1° |
| C4 | O4 | CAU | HAUA | 57.2° | 54.9° |
| C5 | C4 | O4 | CAU | 106.2° | 145.1° |
| C4 | C5 | O5 | C6 | 121.7° | 119.9° |
| C4 | C5 | O5 | H5 | 119.0° | 120.0° |
| C4 | C5 | C6 | H5 | 118.8° | 120.0° |
| C4 | C5 | C6 | O6 | 133.0° | 175.3° |
| C5 | C4 | C3 | H3 | 60.1° | 62.9° |
| C4 | C5 | C6 | H61 | 106.7° | 55.3° |
| C4 | C5 | C6 | H62 | 12.8° | 64.7° |
| O4 | CAU | CAO | CAM | 103.1° | 90.0° |
| O4 | CAU | CAO | HAU | 121.1° | 120.0° |
| O4 | CAU | CAO | HAUA | 121.0° | 120.0° |
| O4 | CAU | CAO | CBC | 76.2° | 90.0° |
| CAU | O4 | C4 | H4 | 13.8° | 24.9° |
| O4 | CAU | HAU | HAUA | 116.7° | 120.0° |
| O5 | C5 | C6 | H5 | 119.9° | 120.1° |
| O5 | C5 | C6 | O6 | 11.8° | 64.8° |
| C5 | O5 | C1 | H1 | 179.2° | 178.9° |
| O5 | C5 | C4 | H4 | 60.4° | 62.4° |
| O5 | C5 | C6 | H61 | 132.0° | 175.2° |
| O5 | C5 | C6 | H62 | 108.5° | 55.2° |
| C5 | C6 | O6 | H61 | 120.2° | 120.0° |
| C5 | C6 | O6 | H62 | 120.2° | 120.1° |
| C6 | C5 | C4 | H4 | 60.8° | 57.6° |
| C5 | C6 | H61 | H62 | 119.3° | 120.0° |
| C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
| O6 | C6 | C5 | H5 | 108.1° | 55.2° |
| O6 | C6 | H61 | H62 | 119.3° | 120.0° |
| CAM | CAL | CAN | HAL | 180.0° | 179.7° |
| CAL | CAM | CAO | HAM | 180.0° | 179.9° |
| CAM | CAL | CAN | CAP | 0.2° | 0.0° |
| CAL | CAM | CAO | CAU | 179.4° | 180.0° |
| CAL | CAM | CAO | CBC | 0.2° | 0.0° |
| CAM | CAL | CAN | HAN | 179.8° | 179.9° |
| CAN | CAL | CAM | CAO | 0.2° | 0.0° |
| CAL | CAN | CAP | HAN | 180.0° | 179.9° |
| CAL | CAN | CAP | CBC | 0.1° | 0.1° |
| CAN | CAL | CAM | HAM | 179.8° | 180.0° |
| CAL | CAN | CAP | HAP | 179.9° | 179.9° |
| CAM | CAO | CAU | CBC | 179.3° | 180.0° |
| CAM | CAO | CBC | CAP | 0.1° | 0.0° |
| CAO | CAM | CAL | HAL | 179.8° | 179.7° |
| CAM | CAO | CAU | HAU | 18.0° | 30.0° |
| CAM | CAO | CAU | HAUA | 135.9° | 150.0° |
| CAM | CAO | CBC | HBC | 179.9° | 180.0° |
| CAN | CAP | CBC | CAO | 0.1° | 0.1° |
| CAN | CAP | CBC | HAP | 180.0° | 180.0° |
| CAP | CAN | CAL | HAL | 179.8° | 179.7° |
| CAN | CAP | CBC | HBC | 179.9° | 180.0° |
| CAU | CAO | CBC | CAP | 179.4° | 180.0° |
| CAU | CAO | CAM | HAM | 0.5° | 0.0° |
| CAO | CAU | HAU | HAUA | 116.7° | 120.0° |
| CAU | CAO | CBC | HBC | 0.6° | 0.0° |
| CAO | CBC | CAP | HBC | 180.0° | 179.9° |
| CBC | CAO | CAM | HAM | 179.8° | 180.0° |
| CAO | CBC | CAP | HAP | 179.9° | 179.9° |
| CBC | CAO | CAU | HAU | 162.8° | 150.0° |
| CBC | CAO | CAU | HAUA | 44.9° | 30.0° |
| CBC | CAP | CAN | HAN | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 61.3° | 57.6° |
| H1 | C1 | O1 | HO1 | 61.0° | 59.9° |
| H2 | C2 | N2 | HN21 | 60.4° | 60.2° |
| H2 | C2 | N2 | HN22 | 179.6° | 63.8° |
| H2 | C2 | C3 | H3 | 178.2° | 177.1° |
| H3 | C3 | O3 | HO3 | 60.7° | 60.2° |
| H3 | C3 | C4 | H4 | 178.3° | 177.1° |
| H4 | C4 | C5 | H5 | 179.8° | 177.7° |
| H5 | C5 | C6 | H61 | 12.1° | 64.7° |
| H5 | C5 | C6 | H62 | 131.6° | 175.3° |
| H61 | C6 | O6 | HO6 | 59.8° | 60.0° |
| H62 | C6 | O6 | HO6 | 59.8° | 60.0° |
| HAL | CAL | CAM | HAM | 0.2° | 0.3° |
| HAL | CAL | CAN | HAN | 0.2° | 0.2° |
| HAN | CAN | CAP | HAP | 0.1° | 0.0° |
| HAP | CAP | CBC | HBC | 0.1° | 0.0° |
