FUP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| PB | O1B | doub | 1.48Å | 1.46Å | |
| PB | O2B | sing | 1.61Å | 1.48Å | |
| PB | O3B | sing | 1.61Å | 1.47Å | |
| PB | O3A | sing | 1.61Å | 1.59Å | |
| O2B | HOB2 | sing | 0.97Å | 0.95Å | |
| O3B | HOB3 | sing | 0.97Å | 0.95Å | |
| O3A | PA | sing | 1.61Å | 1.58Å | |
| PA | O1A | doub | 1.48Å | 1.48Å | |
| PA | O2A | sing | 1.61Å | 1.47Å | |
| PA | O5' | sing | 1.61Å | 1.61Å | |
| O2A | HOA2 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.45Å | |
| C5' | C4' | sing | 1.53Å | 1.49Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.12Å | |
| C4' | O4' | sing | 1.44Å | 1.43Å | |
| C4' | C3' | sing | 1.54Å | 1.51Å | |
| C4' | H4' | sing | 1.09Å | 1.12Å | |
| O4' | C1' | sing | 1.44Å | 1.44Å | |
| C3' | F3' | sing | 1.40Å | 1.42Å | |
| C3' | C2' | sing | 1.55Å | 1.54Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| C2' | C1' | sing | 1.55Å | 1.53Å | |
| C2' | H2'1 | sing | 1.09Å | 1.11Å | |
| C2' | H2'2 | sing | 1.09Å | 1.12Å | |
| C1' | N1 | sing | 1.46Å | 1.52Å | |
| C1' | H1' | sing | 1.09Å | 1.11Å | |
| N1 | C2 | sing | 1.34Å | 1.41Å | |
| N1 | C6 | sing | 1.37Å | 1.38Å | |
| C2 | O2 | doub | 1.22Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.36Å | |
| N3 | C4 | sing | 1.35Å | 1.38Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.42Å | 1.45Å | |
| C5 | C6 | doub | 1.35Å | 1.35Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1B | PB | O2B | 110.2° | 109.4° |
| O1B | PB | O3B | 115.4° | 109.5° |
| O1B | PB | O3A | 107.5° | 109.5° |
| O2B | PB | O3B | 113.3° | 109.4° |
| O2B | PB | O3A | 104.2° | 109.5° |
| PB | O2B | HOB2 | 110.2° | 106.8° |
| O3B | PB | O3A | 105.4° | 109.5° |
| PB | O3B | HOB3 | 115.4° | 106.9° |
| PB | O3A | PA | 132.5° | 106.8° |
| O3A | PA | O1A | 107.1° | 109.5° |
| O3A | PA | O2A | 108.2° | 109.4° |
| O3A | PA | O5' | 102.7° | 109.5° |
| O1A | PA | O2A | 118.8° | 109.4° |
| O1A | PA | O5' | 110.1° | 109.5° |
| O2A | PA | O5' | 108.8° | 109.5° |
| PA | O2A | HOA2 | 108.2° | 106.8° |
| PA | O5' | C5' | 122.6° | 106.8° |
| O5' | C5' | C4' | 108.2° | 109.5° |
| O5' | C5' | H5'1 | 112.7° | 109.4° |
| O5' | C5' | H5'2 | 112.7° | 109.5° |
| C4' | C5' | H5'1 | 112.7° | 109.5° |
| C4' | C5' | H5'2 | 112.7° | 109.5° |
| C5' | C4' | O4' | 109.4° | 109.9° |
| C5' | C4' | C3' | 109.8° | 109.9° |
| C5' | C4' | H4' | 108.1° | 109.8° |
| H5'1 | C5' | H5'2 | 97.7° | 109.5° |
| O4' | C4' | C3' | 105.5° | 107.5° |
| O4' | C4' | H4' | 112.3° | 109.9° |
| C4' | O4' | C1' | 111.2° | 107.0° |
| C3' | C4' | H4' | 111.8° | 109.8° |
| C4' | C3' | F3' | 109.9° | 110.8° |
| C4' | C3' | C2' | 104.3° | 104.0° |
| C4' | C3' | H3' | 117.0° | 110.5° |
| O4' | C1' | C2' | 99.7° | 103.5° |
| O4' | C1' | N1 | 109.2° | 110.7° |
| O4' | C1' | H1' | 120.4° | 110.7° |
| F3' | C3' | C2' | 120.0° | 110.5° |
| F3' | C3' | H3' | 100.1° | 110.5° |
| C2' | C3' | H3' | 106.2° | 110.5° |
| C3' | C2' | C1' | 106.0° | 102.1° |
| C3' | C2' | H2'1 | 113.5° | 110.8° |
| C3' | C2' | H2'2 | 113.5° | 111.0° |
| C1' | C2' | H2'1 | 113.5° | 110.9° |
| C1' | C2' | H2'2 | 113.5° | 110.9° |
| C2' | C1' | N1 | 120.8° | 110.7° |
| C2' | C1' | H1' | 108.8° | 110.6° |
| H2'1 | C2' | H2'2 | 96.9° | 110.8° |
| N1 | C1' | H1' | 99.3° | 110.5° |
| C1' | N1 | C2 | 120.5° | 119.7° |
| C1' | N1 | C6 | 118.9° | 119.7° |
| C2 | N1 | C6 | 118.8° | 120.6° |
| N1 | C2 | O2 | 125.5° | 119.6° |
| N1 | C2 | N3 | 118.1° | 120.9° |
| N1 | C6 | C5 | 122.6° | 119.7° |
| N1 | C6 | H6 | 119.8° | 120.2° |
| O2 | C2 | N3 | 116.4° | 119.5° |
| C2 | N3 | C4 | 125.0° | 120.3° |
| C2 | N3 | HN3 | 116.6° | 119.9° |
| C4 | N3 | HN3 | 118.4° | 119.8° |
| N3 | C4 | O4 | 119.4° | 120.4° |
| N3 | C4 | C5 | 115.4° | 119.3° |
| O4 | C4 | C5 | 125.2° | 120.3° |
| C4 | C5 | C6 | 120.0° | 119.2° |
| C4 | C5 | H5 | 123.4° | 120.4° |
| C6 | C5 | H5 | 116.6° | 120.4° |
| C5 | C6 | H6 | 117.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1B | PB | O2B | O3B | 131.0° | 120.0° |
| O1B | PB | O2B | O3A | 115.1° | 120.0° |
| O1B | PB | O3B | O3A | 118.4° | 120.1° |
| O1B | PB | O2B | HOB2 | 180.0° | 60.0° |
| O1B | PB | O3B | HOB3 | 179.9° | 180.0° |
| O1B | PB | O3A | PA | 166.5° | 60.1° |
| O2B | PB | O3B | O3A | 113.2° | 120.0° |
| O2B | PB | O3B | HOB3 | 51.6° | 60.0° |
| O2B | PB | O3A | PA | 76.6° | 180.0° |
| O3B | PB | O2B | HOB2 | 49.0° | 60.0° |
| O3B | PB | O3A | PA | 43.0° | 60.0° |
| O3A | PB | O2B | HOB2 | 65.0° | 180.0° |
| O3A | PB | O3B | HOB3 | 61.6° | 59.9° |
| PB | O3A | PA | O1A | 22.0° | 60.0° |
| PB | O3A | PA | O2A | 151.2° | 60.0° |
| PB | O3A | PA | O5' | 93.9° | 180.0° |
| O3A | PA | O1A | O2A | 122.8° | 119.9° |
| O3A | PA | O1A | O5' | 110.9° | 120.0° |
| O3A | PA | O2A | O5' | 110.9° | 120.0° |
| O3A | PA | O2A | HOA2 | 180.0° | 60.0° |
| O3A | PA | O5' | C5' | 97.8° | 180.0° |
| O1A | PA | O2A | O5' | 126.9° | 120.0° |
| O1A | PA | O2A | HOA2 | 57.8° | 180.0° |
| O1A | PA | O5' | C5' | 16.0° | 60.0° |
| O2A | PA | O5' | C5' | 147.7° | 60.0° |
| O5' | PA | O2A | HOA2 | 69.1° | 60.0° |
| PA | O5' | C5' | C4' | 162.8° | 180.0° |
| PA | O5' | C5' | H5'1 | 37.6° | 60.0° |
| PA | O5' | C5' | H5'2 | 71.9° | 60.0° |
| O5' | C5' | C4' | H5'1 | 125.3° | 119.9° |
| O5' | C5' | C4' | H5'2 | 125.3° | 120.0° |
| O5' | C5' | H5'1 | H5'2 | 118.7° | 120.0° |
| O5' | C5' | C4' | O4' | 38.6° | 61.7° |
| O5' | C5' | C4' | C3' | 76.6° | 179.7° |
| O5' | C5' | C4' | H4' | 161.2° | 59.4° |
| C4' | C5' | H5'1 | H5'2 | 118.6° | 120.0° |
| C5' | C4' | O4' | C3' | 118.0° | 119.5° |
| C5' | C4' | O4' | H4' | 120.0° | 121.0° |
| C5' | C4' | C3' | H4' | 120.0° | 120.9° |
| C5' | C4' | O4' | C1' | 147.2° | 146.0° |
| C5' | C4' | C3' | F3' | 105.5° | 119.9° |
| C5' | C4' | C3' | C2' | 124.7° | 121.4° |
| C5' | C4' | C3' | H3' | 7.7° | 2.9° |
| H5'1 | C5' | C4' | O4' | 163.9° | 58.2° |
| H5'1 | C5' | C4' | C3' | 48.6° | 59.8° |
| H5'1 | C5' | C4' | H4' | 73.6° | 179.3° |
| H5'2 | C5' | C4' | O4' | 86.7° | 178.3° |
| H5'2 | C5' | C4' | C3' | 158.0° | 60.3° |
| H5'2 | C5' | C4' | H4' | 35.8° | 60.7° |
| O4' | C4' | C3' | H4' | 122.3° | 119.6° |
| O4' | C4' | C3' | F3' | 136.8° | 120.6° |
| O4' | C4' | C3' | C2' | 6.9° | 1.9° |
| O4' | C4' | C3' | H3' | 110.0° | 116.6° |
| C4' | O4' | C1' | C2' | 37.6° | 40.1° |
| C4' | O4' | C1' | N1 | 165.1° | 158.7° |
| C4' | O4' | C1' | H1' | 81.1° | 78.4° |
| C3' | C4' | O4' | C1' | 29.2° | 26.5° |
| C4' | C3' | F3' | C2' | 120.8° | 114.7° |
| C4' | C3' | F3' | H3' | 123.8° | 122.8° |
| C4' | C3' | C2' | H3' | 124.2° | 118.6° |
| C4' | C3' | C2' | C1' | 15.2° | 21.0° |
| C4' | C3' | C2' | H2'1 | 110.1° | 139.2° |
| C4' | C3' | C2' | H2'2 | 140.5° | 97.3° |
| H4' | C4' | O4' | C1' | 92.8° | 93.0° |
| H4' | C4' | C3' | F3' | 14.5° | 1.1° |
| H4' | C4' | C3' | C2' | 115.4° | 117.6° |
| H4' | C4' | C3' | H3' | 127.7° | 123.8° |
| O4' | C1' | C2' | C3' | 30.8° | 37.1° |
| O4' | C1' | C2' | N1 | 119.3° | 118.6° |
| O4' | C1' | C2' | H1' | 127.0° | 118.5° |
| O4' | C1' | C2' | H2'1 | 94.5° | 155.2° |
| O4' | C1' | C2' | H2'2 | 156.0° | 81.2° |
| O4' | C1' | N1 | H1' | 126.9° | 122.9° |
| O4' | C1' | N1 | C2 | 124.3° | 58.2° |
| O4' | C1' | N1 | C6 | 40.2° | 121.4° |
| F3' | C3' | C2' | H3' | 112.2° | 122.5° |
| F3' | C3' | C2' | C1' | 108.4° | 97.9° |
| F3' | C3' | C2' | H2'1 | 126.3° | 20.3° |
| F3' | C3' | C2' | H2'2 | 16.9° | 143.8° |
| C3' | C2' | C1' | H2'1 | 125.3° | 118.1° |
| C3' | C2' | C1' | H2'2 | 125.3° | 118.3° |
| C3' | C2' | H2'1 | H2'2 | 119.4° | 123.7° |
| C3' | C2' | C1' | N1 | 150.1° | 155.7° |
| C3' | C2' | C1' | H1' | 96.2° | 81.4° |
| H3' | C3' | C2' | C1' | 139.4° | 139.6° |
| H3' | C3' | C2' | H2'1 | 14.1° | 102.3° |
| H3' | C3' | C2' | H2'2 | 95.3° | 21.3° |
| C1' | C2' | H2'1 | H2'2 | 119.5° | 123.6° |
| C2' | C1' | N1 | H1' | 118.5° | 122.9° |
| C2' | C1' | N1 | C2 | 121.1° | 56.0° |
| C2' | C1' | N1 | C6 | 74.4° | 124.4° |
| H2'1 | C2' | C1' | N1 | 24.8° | 86.2° |
| H2'1 | C2' | C1' | H1' | 138.5° | 36.7° |
| H2'2 | C2' | C1' | N1 | 84.6° | 37.4° |
| H2'2 | C2' | C1' | H1' | 29.1° | 160.3° |
| C1' | N1 | C2 | C6 | 164.5° | 179.6° |
| C1' | N1 | C2 | O2 | 16.4° | 0.4° |
| C1' | N1 | C2 | N3 | 164.6° | 179.8° |
| C1' | N1 | C6 | C5 | 162.0° | 180.0° |
| C1' | N1 | C6 | H6 | 18.0° | 0.1° |
| H1' | C1' | N1 | C2 | 2.6° | 178.9° |
| H1' | C1' | N1 | C6 | 167.1° | 1.5° |
| N1 | C2 | O2 | N3 | 179.0° | 179.4° |
| N1 | C2 | N3 | C4 | 2.1° | 0.5° |
| N1 | C2 | N3 | HN3 | 177.8° | 179.7° |
| C2 | N1 | C6 | C5 | 2.7° | 0.4° |
| C2 | N1 | C6 | H6 | 177.3° | 179.7° |
| C6 | N1 | C2 | O2 | 179.1° | 180.0° |
| C6 | N1 | C2 | N3 | 0.1° | 0.6° |
| N1 | C6 | C5 | C4 | 3.5° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | H5 | 176.5° | 180.0° |
| O2 | C2 | N3 | C4 | 178.8° | 179.9° |
| O2 | C2 | N3 | HN3 | 1.3° | 0.3° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.8° |
| C2 | N3 | C4 | O4 | 179.1° | 179.7° |
| C2 | N3 | C4 | C5 | 1.4° | 0.2° |
| N3 | C4 | O4 | C5 | 179.5° | 179.9° |
| N3 | C4 | C5 | C6 | 1.5° | 0.0° |
| N3 | C4 | C5 | H5 | 178.5° | 179.9° |
| HN3 | N3 | C4 | O4 | 0.9° | 0.1° |
| HN3 | N3 | C4 | C5 | 178.6° | 180.0° |
| O4 | C4 | C5 | C6 | 178.0° | 179.9° |
| O4 | C4 | C5 | H5 | 2.0° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 176.5° | 180.0° |
| H5 | C5 | C6 | H6 | 3.5° | 0.1° |
