U3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.42Å | 1.39Å | |
| C4 | N3 | sing | 1.35Å | 1.39Å | |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | doub | 1.35Å | 1.40Å | |
| C6 | N1 | sing | 1.37Å | 1.42Å | |
| N1 | C1' | sing | 1.46Å | 1.50Å | |
| N1 | C2 | sing | 1.35Å | 1.40Å | |
| N3 | C2 | sing | 1.35Å | 1.40Å | |
| CAV | CAK | sing | 1.53Å | 1.54Å | |
| CAV | CAJ | sing | 1.53Å | 1.54Å | |
| CAK | CAM | sing | 1.53Å | 1.54Å | |
| CAM | NBA | sing | 1.47Å | 1.48Å | |
| CAJ | CAL | sing | 1.53Å | 1.54Å | |
| CAL | NBA | sing | 1.47Å | 1.48Å | |
| NBA | C5' | sing | 1.47Å | 1.48Å | |
| C5' | C4' | sing | 1.53Å | 1.56Å | |
| C4' | O4' | sing | 1.44Å | 1.46Å | |
| C4' | C3' | sing | 1.55Å | 1.51Å | |
| O4' | C1' | sing | 1.43Å | 1.46Å | |
| C3' | O3' | sing | 1.43Å | 1.42Å | |
| C3' | C2' | sing | 1.55Å | 1.51Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | C1' | sing | 1.54Å | 1.55Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| CAV | HAV | sing | 1.09Å | 1.10Å | |
| CAV | HAVA | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.09Å | 1.10Å | |
| CAM | HAMA | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| CAL | HALA | sing | 1.09Å | 1.10Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'A | sing | 1.09Å | 1.10Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N3 | 120.2° | 119.4° |
| C5 | C4 | O4 | 120.8° | 120.3° |
| C4 | C5 | C6 | 119.5° | 119.1° |
| C4 | C5 | H5 | 120.3° | 120.5° |
| N3 | C4 | O4 | 119.0° | 120.3° |
| C4 | N3 | C2 | 120.9° | 120.3° |
| C4 | N3 | HN3 | 119.6° | 119.9° |
| C5 | C6 | N1 | 121.0° | 119.7° |
| C6 | C5 | H5 | 120.3° | 120.4° |
| C5 | C6 | H6 | 119.5° | 120.2° |
| C6 | N1 | C1' | 121.2° | 119.7° |
| C6 | N1 | C2 | 118.9° | 120.6° |
| N1 | C6 | H6 | 119.5° | 120.2° |
| C1' | N1 | C2 | 119.8° | 119.7° |
| N1 | C1' | O4' | 109.9° | 109.8° |
| N1 | C1' | C2' | 117.2° | 109.8° |
| N1 | C1' | H1' | 102.4° | 109.9° |
| N1 | C2 | N3 | 119.5° | 120.9° |
| N1 | C2 | O2 | 121.4° | 119.5° |
| N3 | C2 | O2 | 119.1° | 119.6° |
| C2 | N3 | HN3 | 119.5° | 119.8° |
| CAK | CAV | CAJ | 111.6° | 109.2° |
| CAV | CAK | CAM | 112.7° | 109.3° |
| CAK | CAV | HAV | 108.8° | 109.5° |
| CAK | CAV | HAVA | 108.2° | 109.6° |
| CAV | CAK | HAK | 108.4° | 109.5° |
| CAV | CAK | HAKA | 107.7° | 109.5° |
| CAV | CAJ | CAL | 111.4° | 109.3° |
| CAJ | CAV | HAV | 108.7° | 109.5° |
| CAJ | CAV | HAVA | 108.3° | 109.5° |
| CAV | CAJ | HAJ | 108.8° | 109.5° |
| CAV | CAJ | HAJA | 108.4° | 109.5° |
| CAK | CAM | NBA | 112.5° | 109.5° |
| CAM | CAK | HAK | 108.4° | 109.5° |
| CAM | CAK | HAKA | 107.7° | 109.5° |
| CAK | CAM | HAM | 108.5° | 109.4° |
| CAK | CAM | HAMA | 107.8° | 109.5° |
| CAM | NBA | CAL | 110.3° | 111.2° |
| CAM | NBA | C5' | 113.8° | 111.0° |
| NBA | CAM | HAM | 108.5° | 109.5° |
| NBA | CAM | HAMA | 107.8° | 109.5° |
| CAJ | CAL | NBA | 111.3° | 109.6° |
| CAL | CAJ | HAJ | 108.8° | 109.6° |
| CAL | CAJ | HAJA | 108.4° | 109.5° |
| CAJ | CAL | HAL | 108.9° | 109.4° |
| CAJ | CAL | HALA | 108.4° | 109.4° |
| CAL | NBA | C5' | 103.4° | 111.0° |
| NBA | CAL | HAL | 108.8° | 109.5° |
| NBA | CAL | HALA | 108.4° | 109.5° |
| NBA | C5' | C4' | 117.4° | 109.5° |
| NBA | C5' | H5' | 106.9° | 109.5° |
| NBA | C5' | H5'A | 105.1° | 109.4° |
| C5' | C4' | O4' | 120.9° | 110.3° |
| C5' | C4' | C3' | 111.7° | 110.3° |
| C4' | C5' | H5' | 106.9° | 109.5° |
| C4' | C5' | H5'A | 105.1° | 109.5° |
| C5' | C4' | H4' | 97.0° | 110.3° |
| O4' | C4' | C3' | 99.4° | 105.1° |
| C4' | O4' | C1' | 102.8° | 110.0° |
| O4' | C4' | H4' | 109.8° | 110.3° |
| C4' | C3' | O3' | 114.0° | 111.1° |
| C4' | C3' | C2' | 101.2° | 101.0° |
| C3' | C4' | H4' | 119.4° | 110.4° |
| C4' | C3' | H3' | 111.7° | 111.1° |
| O4' | C1' | C2' | 104.9° | 107.6° |
| O4' | C1' | H1' | 115.2° | 109.8° |
| O3' | C3' | C2' | 108.4° | 111.1° |
| O3' | C3' | H3' | 104.9° | 111.0° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C3' | C2' | O2' | 103.6° | 110.9° |
| C3' | C2' | C1' | 103.2° | 102.3° |
| C2' | C3' | H3' | 117.0° | 111.2° |
| C3' | C2' | H2' | 117.6° | 110.9° |
| O2' | C2' | C1' | 111.3° | 110.9° |
| O2' | C2' | H2' | 110.3° | 110.7° |
| C2' | O2' | HO2' | 109.5° | 114.0° |
| C1' | C2' | H2' | 110.6° | 111.0° |
| C2' | C1' | H1' | 107.6° | 109.9° |
| HAV | CAV | HAVA | 111.2° | 109.5° |
| HAK | CAK | HAKA | 112.0° | 109.5° |
| HAM | CAM | HAMA | 111.9° | 109.5° |
| HAJ | CAJ | HAJA | 111.0° | 109.6° |
| HAL | CAL | HALA | 110.9° | 109.5° |
| H5' | C5' | H5'A | 115.9° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N3 | O4 | 179.9° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 1.0° | 0.1° |
| C5 | C4 | N3 | C2 | 0.6° | 0.1° |
| C4 | C5 | C6 | H6 | 179.0° | 180.0° |
| C5 | C4 | N3 | HN3 | 179.4° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | N3 | C2 | N1 | 0.6° | 0.1° |
| C4 | N3 | C2 | HN3 | 180.0° | 179.9° |
| C4 | N3 | C2 | O2 | 179.3° | 179.9° |
| N3 | C4 | C5 | H5 | 179.7° | 179.9° |
| O4 | C4 | C5 | C6 | 179.7° | 179.7° |
| O4 | C4 | N3 | C2 | 179.5° | 179.7° |
| O4 | C4 | C5 | H5 | 0.4° | 0.2° |
| O4 | C4 | N3 | HN3 | 0.5° | 0.2° |
| C5 | C6 | N1 | H6 | 180.0° | 179.9° |
| C5 | C6 | N1 | C1' | 179.1° | 179.9° |
| C5 | C6 | N1 | C2 | 1.0° | 0.0° |
| C6 | N1 | C1' | C2 | 178.2° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| C6 | N1 | C1' | O4' | 12.8° | 126.5° |
| C6 | N1 | C1' | C2' | 106.8° | 115.4° |
| C6 | N1 | C2 | O2 | 180.0° | 180.0° |
| N1 | C6 | C5 | H5 | 179.0° | 180.0° |
| C6 | N1 | C1' | H1' | 135.7° | 5.6° |
| C1' | N1 | C2 | N3 | 178.3° | 179.9° |
| N1 | C1' | O4' | C4' | 94.2° | 117.8° |
| N1 | C1' | O4' | C2' | 126.8° | 119.5° |
| N1 | C1' | O4' | H1' | 115.0° | 120.9° |
| N1 | C1' | C2' | C3' | 121.1° | 140.8° |
| N1 | C1' | C2' | O2' | 128.4° | 100.9° |
| N1 | C1' | C2' | H1' | 114.6° | 121.0° |
| C1' | N1 | C2 | O2 | 1.8° | 0.1° |
| C1' | N1 | C6 | H6 | 0.9° | 0.0° |
| N1 | C1' | C2' | H2' | 5.4° | 22.5° |
| N1 | C2 | N3 | O2 | 179.9° | 180.0° |
| C2 | N1 | C1' | O4' | 165.4° | 53.5° |
| C2 | N1 | C1' | C2' | 75.0° | 64.6° |
| C2 | N1 | C6 | H6 | 179.0° | 179.9° |
| N1 | C2 | N3 | HN3 | 179.4° | 179.9° |
| C2 | N1 | C1' | H1' | 42.4° | 174.4° |
| CAK | CAV | CAJ | HAV | 120.0° | 119.9° |
| CAK | CAV | CAJ | HAVA | 119.1° | 120.0° |
| CAV | CAK | CAM | HAK | 120.0° | 119.9° |
| CAV | CAK | CAM | HAKA | 118.6° | 119.9° |
| CAV | CAK | CAM | NBA | 23.3° | 59.2° |
| CAK | CAV | CAJ | CAL | 25.9° | 57.6° |
| CAK | CAV | HAV | HAVA | 119.1° | 120.1° |
| CAV | CAK | HAK | HAKA | 118.7° | 120.1° |
| CAV | CAK | CAM | HAM | 96.7° | 179.2° |
| CAV | CAK | CAM | HAMA | 142.0° | 60.9° |
| CAK | CAV | CAJ | HAJ | 94.1° | 177.6° |
| CAK | CAV | CAJ | HAJA | 145.0° | 62.3° |
| CAJ | CAV | CAK | CAM | 56.3° | 57.6° |
| CAV | CAJ | CAL | HAJ | 120.0° | 120.0° |
| CAV | CAJ | CAL | HAJA | 119.2° | 119.9° |
| CAV | CAJ | CAL | NBA | 34.4° | 59.1° |
| CAJ | CAV | HAV | HAVA | 119.1° | 120.2° |
| CAJ | CAV | CAK | HAK | 176.3° | 62.3° |
| CAJ | CAV | CAK | HAKA | 62.3° | 177.6° |
| CAV | CAJ | HAJ | HAJA | 119.2° | 120.1° |
| CAV | CAJ | CAL | HAL | 85.6° | 60.9° |
| CAV | CAJ | CAL | HALA | 153.6° | 179.2° |
| CAK | CAM | NBA | HAM | 120.0° | 120.0° |
| CAK | CAM | NBA | HAMA | 118.7° | 120.0° |
| CAK | CAM | NBA | CAL | 37.4° | 61.7° |
| CAK | CAM | NBA | C5' | 153.2° | 174.2° |
| CAM | CAK | CAV | HAV | 176.2° | 62.3° |
| CAM | CAK | CAV | HAVA | 62.9° | 177.6° |
| CAM | CAK | HAK | HAKA | 118.7° | 120.1° |
| CAK | CAM | HAM | HAMA | 118.8° | 120.0° |
| CAM | NBA | CAL | CAJ | 69.5° | 61.7° |
| CAM | NBA | CAL | C5' | 122.1° | 124.1° |
| CAM | NBA | C5' | C4' | 57.3° | 75.7° |
| NBA | CAM | CAK | HAK | 143.3° | 60.8° |
| NBA | CAM | CAK | HAKA | 95.3° | 179.1° |
| NBA | CAM | HAM | HAMA | 118.8° | 120.0° |
| CAM | NBA | CAL | HAL | 50.5° | 58.3° |
| CAM | NBA | CAL | HALA | 171.3° | 178.3° |
| CAM | NBA | C5' | H5' | 62.7° | 44.2° |
| CAM | NBA | C5' | H5'A | 173.6° | 164.3° |
| CAJ | CAL | NBA | HAL | 120.0° | 120.0° |
| CAJ | CAL | NBA | HALA | 119.2° | 120.0° |
| CAJ | CAL | NBA | C5' | 168.4° | 174.2° |
| CAL | CAJ | CAV | HAV | 145.9° | 62.3° |
| CAL | CAJ | CAV | HAVA | 93.2° | 177.6° |
| CAL | CAJ | HAJ | HAJA | 119.2° | 120.1° |
| CAJ | CAL | HAL | HALA | 119.3° | 119.9° |
| CAL | NBA | C5' | C4' | 177.1° | 160.1° |
| CAL | NBA | CAM | HAM | 157.4° | 178.3° |
| CAL | NBA | CAM | HAMA | 81.3° | 58.3° |
| NBA | CAL | CAJ | HAJ | 154.4° | 179.1° |
| NBA | CAL | CAJ | HAJA | 84.8° | 60.7° |
| NBA | CAL | HAL | HALA | 119.2° | 120.0° |
| CAL | NBA | C5' | H5' | 57.1° | 80.0° |
| CAL | NBA | C5' | H5'A | 66.6° | 40.1° |
| NBA | C5' | C4' | H5' | 120.0° | 120.0° |
| NBA | C5' | C4' | H5'A | 116.3° | 119.9° |
| NBA | C5' | C4' | O4' | 3.5° | 62.1° |
| NBA | C5' | C4' | C3' | 119.8° | 177.8° |
| C5' | NBA | CAM | HAM | 86.8° | 54.2° |
| C5' | NBA | CAM | HAMA | 34.5° | 65.8° |
| C5' | NBA | CAL | HAL | 71.6° | 65.9° |
| C5' | NBA | CAL | HALA | 49.2° | 54.2° |
| NBA | C5' | H5' | H5'A | 116.8° | 120.0° |
| NBA | C5' | C4' | H4' | 114.6° | 59.9° |
| C5' | C4' | O4' | C3' | 122.4° | 118.9° |
| C5' | C4' | O4' | H4' | 111.6° | 122.1° |
| C5' | C4' | C3' | H4' | 112.0° | 122.2° |
| C5' | C4' | O4' | C1' | 173.8° | 143.3° |
| C5' | C4' | C3' | O3' | 65.2° | 86.7° |
| C5' | C4' | C3' | C2' | 178.7° | 155.3° |
| C4' | C5' | H5' | H5'A | 116.7° | 120.0° |
| C5' | C4' | C3' | H3' | 53.5° | 37.4° |
| O4' | C4' | C3' | H4' | 119.2° | 118.9° |
| O4' | C4' | C3' | O3' | 166.0° | 154.4° |
| O4' | C4' | C3' | C2' | 49.9° | 36.4° |
| C4' | O4' | C1' | C2' | 32.6° | 1.7° |
| O4' | C4' | C5' | H5' | 123.6° | 177.9° |
| O4' | C4' | C5' | H5'A | 112.8° | 57.9° |
| O4' | C4' | C3' | H3' | 75.3° | 81.5° |
| C4' | O4' | C1' | H1' | 150.8° | 121.3° |
| C3' | C4' | O4' | C1' | 51.4° | 24.4° |
| C4' | C3' | O3' | C2' | 111.8° | 111.6° |
| C4' | C3' | O3' | H3' | 122.5° | 124.2° |
| C4' | C3' | C2' | H3' | 121.6° | 117.9° |
| C4' | C3' | C2' | O2' | 145.7° | 152.4° |
| C4' | C3' | C2' | C1' | 29.5° | 34.1° |
| C3' | C4' | C5' | H5' | 120.2° | 62.2° |
| C3' | C4' | C5' | H5'A | 3.5° | 57.8° |
| C4' | C3' | O3' | HO3' | 13.3° | 180.0° |
| C4' | C3' | C2' | H2' | 92.5° | 84.2° |
| O4' | C1' | C2' | C3' | 1.1° | 21.3° |
| O4' | C1' | C2' | O2' | 109.4° | 139.6° |
| O4' | C1' | C2' | H1' | 123.2° | 119.5° |
| C1' | O4' | C4' | H4' | 74.7° | 94.6° |
| O4' | C1' | C2' | H2' | 127.7° | 97.0° |
| O3' | C3' | C2' | H3' | 118.3° | 124.2° |
| O3' | C3' | C2' | O2' | 94.2° | 89.7° |
| O3' | C3' | C2' | C1' | 149.7° | 152.0° |
| O3' | C3' | C4' | H4' | 46.8° | 35.4° |
| O3' | C3' | C2' | H2' | 27.7° | 33.7° |
| C3' | C2' | O2' | C1' | 110.3° | 112.9° |
| C3' | C2' | O2' | H2' | 126.6° | 123.5° |
| C3' | C2' | C1' | H2' | 126.6° | 118.3° |
| C2' | C3' | C4' | H4' | 69.3° | 82.5° |
| C2' | C3' | O3' | HO3' | 98.4° | 68.4° |
| C3' | C2' | O2' | HO2' | 50.7° | 61.4° |
| C3' | C2' | C1' | H1' | 124.3° | 98.2° |
| O2' | C2' | C1' | H2' | 122.9° | 123.4° |
| O2' | C2' | C3' | H3' | 24.1° | 34.4° |
| O2' | C2' | C1' | H1' | 13.8° | 20.1° |
| C1' | C2' | C3' | H3' | 92.1° | 83.8° |
| C1' | C2' | O2' | HO2' | 161.0° | 174.3° |
| O2 | C2 | N3 | HN3 | 0.7° | 0.1° |
| H5 | C5 | C6 | H6 | 1.0° | 0.1° |
| HAV | CAV | CAK | HAK | 63.7° | 177.7° |
| HAV | CAV | CAK | HAKA | 57.6° | 57.7° |
| HAV | CAV | CAJ | HAJ | 25.9° | 57.7° |
| HAV | CAV | CAJ | HAJA | 95.0° | 177.8° |
| HAVA | CAV | CAK | HAK | 57.2° | 57.6° |
| HAVA | CAV | CAK | HAKA | 178.6° | 62.5° |
| HAVA | CAV | CAJ | HAJ | 146.8° | 62.4° |
| HAVA | CAV | CAJ | HAJA | 26.0° | 57.7° |
| HAK | CAK | CAM | HAM | 23.3° | 59.2° |
| HAK | CAK | CAM | HAMA | 98.0° | 179.2° |
| HAKA | CAK | CAM | HAM | 144.7° | 60.9° |
| HAKA | CAK | CAM | HAMA | 23.4° | 59.1° |
| HAJ | CAJ | CAL | HAL | 34.4° | 59.1° |
| HAJ | CAJ | CAL | HALA | 86.4° | 60.8° |
| HAJA | CAJ | CAL | HAL | 155.2° | 179.2° |
| HAJA | CAJ | CAL | HALA | 34.4° | 59.3° |
| H5' | C5' | C4' | H4' | 5.4° | 60.0° |
| H5'A | C5' | C4' | H4' | 129.0° | 179.9° |
| H4' | C4' | C3' | H3' | 165.5° | 159.6° |
| H3' | C3' | O3' | HO3' | 135.8° | 55.8° |
| H3' | C3' | C2' | H2' | 146.0° | 157.9° |
| H2' | C2' | O2' | HO2' | 76.0° | 62.2° |
| H2' | C2' | C1' | H1' | 109.2° | 143.5° |
