Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| PB | O1B | doub | 1.48Å | 1.62Å | |
| PB | O2B | sing | 1.61Å | 1.49Å | |
| PB | O3B | sing | 1.61Å | 1.48Å | |
| PB | O3A | sing | 1.61Å | 1.62Å | |
| O2B | HOB2 | sing | 0.97Å | 0.95Å | |
| O3B | HOB3 | sing | 0.97Å | 0.95Å | |
| O3A | PA | sing | 1.61Å | 1.62Å | |
| PA | O1A | doub | 1.48Å | 1.49Å | |
| PA | O2A | sing | 1.61Å | 1.49Å | |
| PA | O5' | sing | 1.61Å | 1.61Å | |
| O2A | HOA2 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.44Å | |
| C5' | C4' | sing | 1.53Å | 1.53Å | |
| C5' | H5'1 | sing | 1.09Å | 1.11Å | |
| C5' | H5'2 | sing | 1.09Å | 1.12Å | |
| C4' | O4' | sing | 1.44Å | 1.42Å | |
| C4' | C3' | sing | 1.54Å | 1.52Å | |
| C4' | H4' | sing | 1.09Å | 1.12Å | |
| O4' | C1' | sing | 1.44Å | 1.44Å | |
| C3' | O3' | sing | 1.43Å | 1.44Å | |
| C3' | C2' | sing | 1.55Å | 1.52Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | C1' | sing | 1.54Å | 1.53Å | |
| C2' | H2' | sing | 1.09Å | 1.11Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C1' | N9 | sing | 1.46Å | 1.48Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| N9 | C8 | sing | 1.47Å | 1.37Å | |
| N9 | C4 | sing | 1.38Å | 1.38Å | |
| C8 | N7 | sing | 1.47Å | 1.29Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| N7 | CM7 | sing | 1.46Å | 1.44Å | |
| N7 | C5 | sing | 1.41Å | 1.39Å | |
| CM7 | HM71 | sing | 1.09Å | 1.11Å | |
| CM7 | HM72 | sing | 1.09Å | 1.12Å | |
| CM7 | HM73 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.40Å | 1.41Å | |
| C5 | C4 | doub | 1.39Å | 1.37Å | |
| C6 | O6 | doub | 1.22Å | 1.22Å | |
| C6 | N1 | sing | 1.35Å | 1.38Å | |
| N1 | C2 | sing | 1.36Å | 1.38Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N2 | sing | 1.37Å | 1.33Å | |
| C2 | N3 | doub | 1.31Å | 1.34Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | sing | 1.34Å | 1.36Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1B | PB | O2B | 106.4° | 109.4° |
| O1B | PB | O3B | 109.3° | 109.5° |
| O1B | PB | O3A | 108.3° | 109.5° |
| O2B | PB | O3B | 118.4° | 109.5° |
| O2B | PB | O3A | 105.8° | 109.5° |
| PB | O2B | HOB2 | 106.5° | 106.8° |
| O3B | PB | O3A | 108.3° | 109.5° |
| PB | O3B | HOB3 | 109.3° | 106.8° |
| PB | O3A | PA | 125.3° | 106.8° |
| O3A | PA | O1A | 110.0° | 109.5° |
| O3A | PA | O2A | 107.9° | 109.5° |
| O3A | PA | O5' | 104.1° | 109.4° |
| O1A | PA | O2A | 117.4° | 109.5° |
| O1A | PA | O5' | 108.8° | 109.4° |
| O2A | PA | O5' | 107.8° | 109.5° |
| PA | O2A | HOA2 | 107.9° | 106.9° |
| PA | O5' | C5' | 123.0° | 106.8° |
| O5' | C5' | C4' | 113.3° | 109.5° |
| O5' | C5' | H5'1 | 110.8° | 109.5° |
| O5' | C5' | H5'2 | 110.8° | 109.4° |
| C4' | C5' | H5'1 | 110.8° | 109.5° |
| C4' | C5' | H5'2 | 110.8° | 109.5° |
| C5' | C4' | O4' | 110.3° | 110.3° |
| C5' | C4' | C3' | 111.5° | 110.5° |
| C5' | C4' | H4' | 106.0° | 110.3° |
| H5'1 | C5' | H5'2 | 99.4° | 109.4° |
| O4' | C4' | C3' | 104.4° | 104.8° |
| O4' | C4' | H4' | 113.0° | 110.4° |
| C4' | O4' | C1' | 106.4° | 105.2° |
| C3' | C4' | H4' | 111.7° | 110.4° |
| C4' | C3' | O3' | 110.8° | 110.5° |
| C4' | C3' | C2' | 103.4° | 104.1° |
| C4' | C3' | H3' | 112.9° | 110.5° |
| O4' | C1' | C2' | 108.8° | 104.9° |
| O4' | C1' | N9 | 106.4° | 110.4° |
| O4' | C1' | H1' | 113.7° | 110.4° |
| O3' | C3' | C2' | 110.4° | 110.6° |
| O3' | C3' | H3' | 106.2° | 110.5° |
| C3' | O3' | HO3' | 110.8° | 106.8° |
| C2' | C3' | H3' | 113.3° | 110.5° |
| C3' | C2' | O2' | 112.7° | 110.5° |
| C3' | C2' | C1' | 102.4° | 104.0° |
| C3' | C2' | H2' | 111.1° | 110.5° |
| O2' | C2' | C1' | 106.6° | 110.8° |
| O2' | C2' | H2' | 107.2° | 110.5° |
| C2' | O2' | HO2' | 112.8° | 106.8° |
| C1' | C2' | H2' | 116.8° | 110.5° |
| C2' | C1' | N9 | 114.3° | 110.4° |
| C2' | C1' | H1' | 105.7° | 110.4° |
| N9 | C1' | H1' | 108.1° | 110.3° |
| C1' | N9 | C8 | 128.6° | 126.1° |
| C1' | N9 | C4 | 125.6° | 126.1° |
| C8 | N9 | C4 | 105.5° | 107.8° |
| N9 | C8 | N7 | 114.0° | 105.6° |
| N9 | C8 | H81 | 110.5° | 110.2° |
| N9 | C8 | H82 | 110.5° | 110.2° |
| N9 | C4 | C5 | 105.6° | 110.0° |
| N9 | C4 | N3 | 126.6° | 130.6° |
| N7 | C8 | H81 | 110.6° | 110.2° |
| N7 | C8 | H82 | 110.6° | 110.2° |
| C8 | N7 | CM7 | 124.5° | 126.7° |
| C8 | N7 | C5 | 104.0° | 106.7° |
| H81 | C8 | H82 | 99.7° | 110.3° |
| CM7 | N7 | C5 | 131.5° | 126.6° |
| N7 | CM7 | HM71 | 124.5° | 109.5° |
| N7 | CM7 | HM72 | 106.9° | 109.5° |
| N7 | CM7 | HM73 | 106.9° | 109.5° |
| N7 | C5 | C6 | 129.9° | 131.3° |
| N7 | C5 | C4 | 110.8° | 109.8° |
| HM71 | CM7 | HM72 | 106.9° | 109.4° |
| HM71 | CM7 | HM73 | 107.0° | 109.5° |
| HM72 | CM7 | HM73 | 102.7° | 109.5° |
| C6 | C5 | C4 | 119.2° | 118.9° |
| C5 | C6 | O6 | 128.3° | 120.6° |
| C5 | C6 | N1 | 112.3° | 118.9° |
| C5 | C4 | N3 | 127.8° | 119.4° |
| O6 | C6 | N1 | 119.4° | 120.5° |
| C6 | N1 | C2 | 125.8° | 120.0° |
| C6 | N1 | HN1 | 117.1° | 120.0° |
| C2 | N1 | HN1 | 117.1° | 120.0° |
| N1 | C2 | N2 | 117.7° | 119.2° |
| N1 | C2 | N3 | 121.9° | 121.5° |
| N2 | C2 | N3 | 120.3° | 119.3° |
| C2 | N2 | HN21 | 117.7° | 120.0° |
| C2 | N2 | HN22 | 109.3° | 120.0° |
| C2 | N3 | C4 | 113.0° | 121.3° |
| HN21 | N2 | HN22 | 109.3° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1B | PB | O2B | O3B | 123.4° | 120.0° |
| O1B | PB | O2B | O3A | 115.1° | 120.0° |
| O1B | PB | O3B | O3A | 117.8° | 120.0° |
| O1B | PB | O2B | HOB2 | 180.0° | 60.0° |
| O1B | PB | O3B | HOB3 | 180.0° | 180.0° |
| O1B | PB | O3A | PA | 99.9° | 60.1° |
| O2B | PB | O3B | O3A | 120.3° | 120.0° |
| O2B | PB | O3B | HOB3 | 58.0° | 60.0° |
| O2B | PB | O3A | PA | 146.3° | 180.0° |
| O3B | PB | O2B | HOB2 | 56.6° | 60.0° |
| O3B | PB | O3A | PA | 18.5° | 60.0° |
| O3A | PB | O2B | HOB2 | 64.9° | 180.0° |
| O3A | PB | O3B | HOB3 | 62.3° | 60.0° |
| PB | O3A | PA | O1A | 54.5° | 60.1° |
| PB | O3A | PA | O2A | 74.7° | 60.0° |
| PB | O3A | PA | O5' | 170.9° | 180.0° |
| O3A | PA | O1A | O2A | 123.9° | 120.0° |
| O3A | PA | O1A | O5' | 113.5° | 119.9° |
| O3A | PA | O2A | O5' | 111.9° | 119.9° |
| O3A | PA | O2A | HOA2 | 180.0° | 60.0° |
| O3A | PA | O5' | C5' | 50.9° | 180.0° |
| O1A | PA | O2A | O5' | 123.2° | 120.0° |
| O1A | PA | O2A | HOA2 | 55.0° | 180.0° |
| O1A | PA | O5' | C5' | 66.4° | 60.1° |
| O2A | PA | O5' | C5' | 165.3° | 60.0° |
| O5' | PA | O2A | HOA2 | 68.1° | 60.0° |
| PA | O5' | C5' | C4' | 101.0° | 180.0° |
| PA | O5' | C5' | H5'1 | 133.7° | 59.9° |
| PA | O5' | C5' | H5'2 | 24.3° | 60.0° |
| O5' | C5' | C4' | H5'1 | 125.3° | 120.1° |
| O5' | C5' | C4' | H5'2 | 125.3° | 120.0° |
| O5' | C5' | H5'1 | H5'2 | 116.7° | 119.9° |
| O5' | C5' | C4' | O4' | 56.6° | 61.4° |
| O5' | C5' | C4' | C3' | 59.0° | 176.9° |
| O5' | C5' | C4' | H4' | 179.2° | 60.8° |
| C4' | C5' | H5'1 | H5'2 | 116.6° | 120.0° |
| C5' | C4' | O4' | C3' | 119.9° | 119.0° |
| C5' | C4' | O4' | H4' | 118.4° | 122.2° |
| C5' | C4' | C3' | H4' | 118.5° | 122.3° |
| C5' | C4' | O4' | C1' | 155.6° | 159.5° |
| C5' | C4' | C3' | O3' | 84.4° | 98.3° |
| C5' | C4' | C3' | C2' | 157.3° | 142.9° |
| C5' | C4' | C3' | H3' | 34.5° | 24.2° |
| H5'1 | C5' | C4' | O4' | 178.1° | 178.5° |
| H5'1 | C5' | C4' | C3' | 66.4° | 63.1° |
| H5'1 | C5' | C4' | H4' | 55.5° | 59.2° |
| H5'2 | C5' | C4' | O4' | 68.7° | 58.5° |
| H5'2 | C5' | C4' | C3' | 175.7° | 56.9° |
| H5'2 | C5' | C4' | H4' | 53.9° | 179.2° |
| O4' | C4' | C3' | H4' | 122.4° | 118.9° |
| O4' | C4' | C3' | O3' | 156.5° | 142.8° |
| O4' | C4' | C3' | C2' | 38.2° | 24.1° |
| O4' | C4' | C3' | H3' | 84.5° | 94.6° |
| C4' | O4' | C1' | C2' | 19.4° | 40.5° |
| C4' | O4' | C1' | N9 | 143.1° | 159.4° |
| C4' | O4' | C1' | H1' | 98.0° | 78.4° |
| C3' | C4' | O4' | C1' | 35.7° | 40.5° |
| C4' | C3' | O3' | C2' | 114.0° | 114.7° |
| C4' | C3' | O3' | H3' | 122.9° | 122.6° |
| C4' | C3' | C2' | H3' | 122.5° | 118.7° |
| C4' | C3' | O3' | HO3' | 180.0° | 180.0° |
| C4' | C3' | C2' | O2' | 88.9° | 118.8° |
| C4' | C3' | C2' | C1' | 25.2° | 0.1° |
| C4' | C3' | C2' | H2' | 150.7° | 118.6° |
| H4' | C4' | O4' | C1' | 85.9° | 78.3° |
| H4' | C4' | C3' | O3' | 34.1° | 23.9° |
| H4' | C4' | C3' | C2' | 84.2° | 94.8° |
| H4' | C4' | C3' | H3' | 153.0° | 146.5° |
| O4' | C1' | C2' | C3' | 4.7° | 23.9° |
| O4' | C1' | C2' | O2' | 113.9° | 142.6° |
| O4' | C1' | C2' | N9 | 118.7° | 118.9° |
| O4' | C1' | C2' | H1' | 122.5° | 118.9° |
| O4' | C1' | C2' | H2' | 126.3° | 94.7° |
| O4' | C1' | N9 | H1' | 122.5° | 122.2° |
| O4' | C1' | N9 | C8 | 41.3° | 123.0° |
| O4' | C1' | N9 | C4 | 132.3° | 57.0° |
| O3' | C3' | C2' | H3' | 118.9° | 122.6° |
| O3' | C3' | C2' | O2' | 29.7° | 0.1° |
| O3' | C3' | C2' | C1' | 143.8° | 118.8° |
| O3' | C3' | C2' | H2' | 90.7° | 122.7° |
| C2' | C3' | O3' | HO3' | 66.0° | 65.3° |
| C3' | C2' | O2' | C1' | 111.6° | 114.6° |
| C3' | C2' | O2' | H2' | 122.6° | 122.6° |
| C3' | C2' | C1' | H2' | 121.6° | 118.6° |
| C3' | C2' | O2' | HO2' | 179.9° | 61.5° |
| C3' | C2' | C1' | N9 | 114.1° | 142.8° |
| C3' | C2' | C1' | H1' | 127.1° | 95.0° |
| H3' | C3' | O3' | HO3' | 57.1° | 57.4° |
| H3' | C3' | C2' | O2' | 148.6° | 122.6° |
| H3' | C3' | C2' | C1' | 97.3° | 118.6° |
| H3' | C3' | C2' | H2' | 28.2° | 0.1° |
| O2' | C2' | C1' | H2' | 119.8° | 122.8° |
| O2' | C2' | C1' | N9 | 127.3° | 98.6° |
| O2' | C2' | C1' | H1' | 8.5° | 23.6° |
| C1' | C2' | O2' | HO2' | 68.4° | 176.1° |
| C2' | C1' | N9 | H1' | 117.4° | 122.3° |
| C2' | C1' | N9 | C8 | 78.8° | 121.5° |
| C2' | C1' | N9 | C4 | 107.5° | 58.5° |
| H2' | C2' | O2' | HO2' | 57.4° | 61.1° |
| H2' | C2' | C1' | N9 | 7.6° | 24.2° |
| H2' | C2' | C1' | H1' | 111.2° | 146.4° |
| C1' | N9 | C8 | C4 | 174.7° | 180.0° |
| C1' | N9 | C8 | N7 | 174.1° | 180.0° |
| C1' | N9 | C8 | H81 | 48.8° | 61.0° |
| C1' | N9 | C8 | H82 | 60.6° | 60.9° |
| C1' | N9 | C4 | C5 | 174.3° | 179.7° |
| C1' | N9 | C4 | N3 | 5.5° | 0.0° |
| H1' | C1' | N9 | C8 | 163.8° | 0.7° |
| H1' | C1' | N9 | C4 | 9.9° | 179.3° |
| N9 | C8 | N7 | H81 | 125.2° | 119.0° |
| N9 | C8 | N7 | H82 | 125.3° | 119.1° |
| N9 | C8 | H81 | H82 | 116.4° | 121.9° |
| N9 | C8 | N7 | CM7 | 177.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.3° | 0.3° |
| C8 | N9 | C4 | C5 | 0.6° | 0.3° |
| C8 | N9 | C4 | N3 | 179.6° | 180.0° |
| C4 | N9 | C8 | N7 | 0.6° | 0.0° |
| C4 | N9 | C8 | H81 | 125.8° | 119.0° |
| C4 | N9 | C8 | H82 | 124.7° | 119.0° |
| N9 | C4 | C5 | N7 | 0.4° | 0.4° |
| N9 | C4 | C5 | C6 | 179.7° | 180.0° |
| N9 | C4 | C5 | N3 | 179.8° | 179.7° |
| N9 | C4 | N3 | C2 | 179.6° | 179.8° |
| N7 | C8 | H81 | H82 | 116.5° | 121.9° |
| C8 | N7 | CM7 | C5 | 176.6° | 179.6° |
| C8 | N7 | CM7 | HM71 | 180.0° | 180.0° |
| C8 | N7 | CM7 | HM72 | 54.7° | 60.0° |
| C8 | N7 | CM7 | HM73 | 54.7° | 60.0° |
| C8 | N7 | C5 | C6 | 179.9° | 179.9° |
| C8 | N7 | C5 | C4 | 0.0° | 0.4° |
| H81 | C8 | N7 | CM7 | 51.8° | 61.1° |
| H81 | C8 | N7 | C5 | 125.6° | 119.2° |
| H82 | C8 | N7 | CM7 | 57.7° | 60.9° |
| H82 | C8 | N7 | C5 | 124.9° | 118.8° |
| N7 | CM7 | HM71 | HM72 | 125.2° | 120.0° |
| N7 | CM7 | HM71 | HM73 | 125.3° | 120.0° |
| N7 | CM7 | HM72 | HM73 | 112.3° | 120.0° |
| CM7 | N7 | C5 | C6 | 3.0° | 0.4° |
| CM7 | N7 | C5 | C4 | 177.1° | 179.9° |
| C5 | N7 | CM7 | HM71 | 3.4° | 0.3° |
| C5 | N7 | CM7 | HM72 | 121.8° | 119.6° |
| C5 | N7 | CM7 | HM73 | 128.7° | 120.4° |
| N7 | C5 | C6 | C4 | 179.9° | 179.4° |
| N7 | C5 | C6 | O6 | 0.6° | 0.6° |
| N7 | C5 | C6 | N1 | 179.9° | 179.5° |
| N7 | C5 | C4 | N3 | 179.8° | 179.8° |
| HM71 | CM7 | HM72 | HM73 | 112.4° | 120.0° |
| C5 | C6 | O6 | N1 | 179.4° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.1° |
| C5 | C6 | N1 | HN1 | 179.7° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.3° |
| C4 | C5 | C6 | O6 | 179.5° | 179.9° |
| C4 | C5 | C6 | N1 | 0.1° | 0.1° |
| C5 | C4 | N3 | C2 | 0.2° | 0.5° |
| O6 | C6 | N1 | C2 | 179.7° | 180.0° |
| O6 | C6 | N1 | HN1 | 0.2° | 0.0° |
| C6 | N1 | C2 | HN1 | 179.9° | 180.0° |
| C6 | N1 | C2 | N2 | 179.7° | 179.9° |
| C6 | N1 | C2 | N3 | 0.2° | 0.3° |
| N1 | C2 | N2 | N3 | 179.5° | 179.8° |
| N1 | C2 | N2 | HN21 | 179.9° | 179.9° |
| N1 | C2 | N2 | HN22 | 54.7° | 0.1° |
| N1 | C2 | N3 | C4 | 0.0° | 0.5° |
| HN1 | N1 | C2 | N2 | 0.3° | 0.0° |
| HN1 | N1 | C2 | N3 | 179.8° | 179.8° |
| C2 | N2 | HN21 | HN22 | 125.4° | 179.8° |
| N2 | C2 | N3 | C4 | 179.5° | 179.7° |
| N3 | C2 | N2 | HN21 | 0.4° | 0.1° |
| N3 | C2 | N2 | HN22 | 125.8° | 179.7° |






