Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| PA | O1A | doub | 1.48Å | 1.53Å | |
| PA | O2A | sing | 1.61Å | 1.52Å | |
| PA | O3A | sing | 1.61Å | 1.64Å | |
| PA | O5' | sing | 1.61Å | 1.61Å | |
| O2A | HOP2 | sing | 0.97Å | 0.95Å | |
| O3A | HOP3 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.43Å | |
| C5' | C4' | sing | 1.53Å | 1.49Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.11Å | |
| C4' | O4' | sing | 1.44Å | 1.48Å | |
| C4' | C3' | sing | 1.54Å | 1.51Å | |
| C4' | H4' | sing | 1.09Å | 1.11Å | |
| O4' | C1' | sing | 1.44Å | 1.35Å | |
| C3' | O3' | sing | 1.43Å | 1.44Å | |
| C3' | C2' | sing | 1.55Å | 1.56Å | |
| 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 | 1.51Å | |
| C2' | H2' | sing | 1.09Å | 1.11Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C1' | N9 | sing | 1.46Å | 1.49Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| N9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.33Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.39Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.22Å | |
| C6 | N1 | sing | 1.35Å | 1.43Å | |
| N1 | C2 | sing | 1.36Å | 1.38Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N2 | sing | 1.37Å | 1.37Å | |
| C2 | N3 | doub | 1.31Å | 1.30Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | sing | 1.34Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | PA | O2A | 142.9° | 109.5° |
| O1A | PA | O3A | 104.4° | 109.4° |
| O1A | PA | O5' | 101.2° | 109.5° |
| O2A | PA | O3A | 99.7° | 109.5° |
| O2A | PA | O5' | 103.4° | 109.5° |
| PA | O2A | HOP2 | 142.9° | 106.8° |
| O3A | PA | O5' | 96.8° | 109.5° |
| PA | O3A | HOP3 | 104.4° | 106.8° |
| PA | O5' | C5' | 118.3° | 106.9° |
| O5' | C5' | C4' | 100.3° | 109.6° |
| O5' | C5' | H5'1 | 115.7° | 109.4° |
| O5' | C5' | H5'2 | 115.7° | 109.5° |
| C4' | C5' | H5'1 | 115.7° | 109.5° |
| C4' | C5' | H5'2 | 115.7° | 109.5° |
| C5' | C4' | O4' | 109.9° | 110.4° |
| C5' | C4' | C3' | 118.2° | 110.6° |
| C5' | C4' | H4' | 102.8° | 110.3° |
| H5'1 | C5' | H5'2 | 94.8° | 109.4° |
| O4' | C4' | C3' | 109.5° | 104.8° |
| O4' | C4' | H4' | 112.8° | 110.3° |
| C4' | O4' | C1' | 103.4° | 105.3° |
| C3' | C4' | H4' | 103.4° | 110.3° |
| C4' | C3' | O3' | 106.2° | 110.6° |
| C4' | C3' | C2' | 100.3° | 104.1° |
| C4' | C3' | H3' | 115.7° | 110.5° |
| O4' | C1' | C2' | 115.5° | 104.9° |
| O4' | C1' | N9 | 103.0° | 110.4° |
| O4' | C1' | H1' | 114.1° | 110.4° |
| O3' | C3' | C2' | 105.2° | 110.5° |
| O3' | C3' | H3' | 111.6° | 110.4° |
| C3' | O3' | HO3' | 106.2° | 106.8° |
| C2' | C3' | H3' | 116.6° | 110.6° |
| C3' | C2' | O2' | 104.6° | 110.5° |
| C3' | C2' | C1' | 102.0° | 103.9° |
| C3' | C2' | H2' | 118.0° | 110.5° |
| O2' | C2' | C1' | 112.2° | 110.8° |
| O2' | C2' | H2' | 108.8° | 110.5° |
| C2' | O2' | HO2' | 104.6° | 106.8° |
| C1' | C2' | H2' | 111.1° | 110.4° |
| C2' | C1' | N9 | 119.3° | 110.4° |
| C2' | C1' | H1' | 95.5° | 110.4° |
| N9 | C1' | H1' | 109.9° | 110.2° |
| C1' | N9 | C8 | 130.6° | 126.2° |
| C1' | N9 | C4 | 123.6° | 126.4° |
| C8 | N9 | C4 | 105.8° | 107.5° |
| N9 | C8 | N7 | 114.2° | 109.8° |
| N9 | C8 | H8 | 124.6° | 125.1° |
| N9 | C4 | C5 | 106.6° | 106.1° |
| N9 | C4 | N3 | 129.2° | 134.2° |
| N7 | C8 | H8 | 121.2° | 125.0° |
| C8 | N7 | C5 | 103.6° | 109.3° |
| N7 | C5 | C6 | 129.7° | 134.1° |
| N7 | C5 | C4 | 109.8° | 107.3° |
| C6 | C5 | C4 | 120.5° | 118.6° |
| C5 | C6 | O6 | 130.5° | 120.8° |
| C5 | C6 | N1 | 115.3° | 118.3° |
| C5 | C4 | N3 | 124.2° | 119.7° |
| O6 | C6 | N1 | 114.2° | 120.9° |
| C6 | N1 | C2 | 117.8° | 120.3° |
| C6 | N1 | HN1 | 122.8° | 119.8° |
| C2 | N1 | HN1 | 119.4° | 119.9° |
| N1 | C2 | N2 | 117.9° | 119.0° |
| N1 | C2 | N3 | 127.5° | 121.9° |
| N2 | C2 | N3 | 114.5° | 119.0° |
| C2 | N2 | HN21 | 118.0° | 120.0° |
| C2 | N2 | HN22 | 109.2° | 120.0° |
| C2 | N3 | C4 | 114.7° | 121.1° |
| HN21 | N2 | HN22 | 109.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | PA | O2A | O3A | 130.2° | 120.0° |
| O1A | PA | O2A | O5' | 130.3° | 120.0° |
| O1A | PA | O3A | O5' | 103.5° | 120.0° |
| O1A | PA | O2A | HOP2 | 180.0° | 60.0° |
| O1A | PA | O3A | HOP3 | 180.0° | 180.0° |
| O1A | PA | O5' | C5' | 3.8° | 60.0° |
| O2A | PA | O3A | O5' | 104.9° | 120.0° |
| O2A | PA | O3A | HOP3 | 28.4° | 60.0° |
| O2A | PA | O5' | C5' | 155.8° | 180.0° |
| O3A | PA | O2A | HOP2 | 49.8° | 60.0° |
| O3A | PA | O5' | C5' | 102.4° | 60.0° |
| O5' | PA | O2A | HOP2 | 49.7° | 180.0° |
| O5' | PA | O3A | HOP3 | 76.5° | 60.0° |
| PA | O5' | C5' | C4' | 109.4° | 180.0° |
| PA | O5' | C5' | H5'1 | 125.3° | 60.0° |
| PA | O5' | C5' | H5'2 | 15.9° | 59.9° |
| O5' | C5' | C4' | H5'1 | 125.2° | 120.0° |
| O5' | C5' | C4' | H5'2 | 125.2° | 120.1° |
| O5' | C5' | H5'1 | H5'2 | 121.5° | 119.9° |
| O5' | C5' | C4' | O4' | 66.1° | 61.4° |
| O5' | C5' | C4' | C3' | 167.2° | 176.9° |
| O5' | C5' | C4' | H4' | 54.2° | 60.7° |
| C4' | C5' | H5'1 | H5'2 | 121.6° | 119.9° |
| C5' | C4' | O4' | C3' | 131.4° | 119.1° |
| C5' | C4' | O4' | H4' | 114.1° | 122.2° |
| C5' | C4' | C3' | H4' | 112.7° | 122.3° |
| C5' | C4' | O4' | C1' | 158.0° | 159.5° |
| C5' | C4' | C3' | O3' | 92.6° | 98.3° |
| C5' | C4' | C3' | C2' | 158.0° | 143.0° |
| C5' | C4' | C3' | H3' | 31.7° | 24.2° |
| H5'1 | C5' | C4' | O4' | 59.1° | 178.5° |
| H5'1 | C5' | C4' | C3' | 67.5° | 63.0° |
| H5'1 | C5' | C4' | H4' | 179.5° | 59.3° |
| H5'2 | C5' | C4' | O4' | 168.7° | 58.6° |
| H5'2 | C5' | C4' | C3' | 42.0° | 56.9° |
| H5'2 | C5' | C4' | H4' | 71.0° | 179.2° |
| O4' | C4' | C3' | H4' | 120.4° | 118.8° |
| O4' | C4' | C3' | O3' | 140.5° | 142.8° |
| O4' | C4' | C3' | C2' | 31.2° | 24.0° |
| O4' | C4' | C3' | H3' | 95.1° | 94.7° |
| C4' | O4' | C1' | C2' | 10.2° | 40.4° |
| C4' | O4' | C1' | N9 | 142.0° | 159.4° |
| C4' | O4' | C1' | H1' | 99.0° | 78.5° |
| C3' | C4' | O4' | C1' | 26.6° | 40.5° |
| C4' | C3' | O3' | C2' | 105.8° | 114.8° |
| C4' | C3' | O3' | H3' | 126.9° | 122.6° |
| C4' | C3' | C2' | H3' | 125.7° | 118.7° |
| C4' | C3' | O3' | HO3' | 180.0° | 180.0° |
| C4' | C3' | C2' | O2' | 94.1° | 118.8° |
| C4' | C3' | C2' | C1' | 22.9° | 0.1° |
| C4' | C3' | C2' | H2' | 144.8° | 118.6° |
| H4' | C4' | O4' | C1' | 87.9° | 78.3° |
| H4' | C4' | C3' | O3' | 20.1° | 24.0° |
| H4' | C4' | C3' | C2' | 89.2° | 94.7° |
| H4' | C4' | C3' | H3' | 144.5° | 146.5° |
| O4' | C1' | C2' | C3' | 8.8° | 23.9° |
| O4' | C1' | C2' | O2' | 102.6° | 142.6° |
| O4' | C1' | C2' | N9 | 123.6° | 119.0° |
| O4' | C1' | C2' | H1' | 120.0° | 118.9° |
| O4' | C1' | C2' | H2' | 135.4° | 94.7° |
| O4' | C1' | N9 | H1' | 121.9° | 122.2° |
| O4' | C1' | N9 | C8 | 86.7° | 27.1° |
| O4' | C1' | N9 | C4 | 93.5° | 153.0° |
| O3' | C3' | C2' | H3' | 124.2° | 122.6° |
| O3' | C3' | C2' | O2' | 15.9° | 0.0° |
| O3' | C3' | C2' | C1' | 132.9° | 118.9° |
| O3' | C3' | C2' | H2' | 105.1° | 122.6° |
| C2' | C3' | O3' | HO3' | 74.2° | 65.3° |
| C3' | C2' | O2' | C1' | 109.8° | 114.7° |
| C3' | C2' | O2' | H2' | 126.9° | 122.6° |
| C3' | C2' | C1' | H2' | 126.6° | 118.6° |
| C3' | C2' | O2' | HO2' | 179.9° | 61.5° |
| C3' | C2' | C1' | N9 | 114.8° | 142.8° |
| C3' | C2' | C1' | H1' | 128.8° | 95.1° |
| H3' | C3' | O3' | HO3' | 53.1° | 57.4° |
| H3' | C3' | C2' | O2' | 140.1° | 122.5° |
| H3' | C3' | C2' | C1' | 102.8° | 118.6° |
| H3' | C3' | C2' | H2' | 19.1° | 0.1° |
| O2' | C2' | C1' | H2' | 122.0° | 122.7° |
| O2' | C2' | C1' | N9 | 133.8° | 98.5° |
| O2' | C2' | C1' | H1' | 17.4° | 23.6° |
| C1' | C2' | O2' | HO2' | 70.2° | 176.1° |
| C2' | C1' | N9 | H1' | 108.6° | 122.2° |
| C2' | C1' | N9 | C8 | 42.8° | 88.5° |
| C2' | C1' | N9 | C4 | 137.0° | 91.4° |
| H2' | C2' | O2' | HO2' | 53.1° | 61.2° |
| H2' | C2' | C1' | N9 | 11.8° | 24.3° |
| H2' | C2' | C1' | H1' | 104.6° | 146.4° |
| C1' | N9 | C8 | C4 | 179.8° | 180.0° |
| C1' | N9 | C8 | N7 | 178.9° | 180.0° |
| C1' | N9 | C8 | H8 | 1.1° | 0.0° |
| C1' | N9 | C4 | C5 | 179.3° | 180.0° |
| C1' | N9 | C4 | N3 | 0.0° | 0.1° |
| H1' | C1' | N9 | C8 | 151.4° | 149.3° |
| H1' | C1' | N9 | C4 | 28.4° | 30.7° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.8° | 0.0° |
| C8 | N9 | C4 | C5 | 0.5° | 0.0° |
| C8 | N9 | C4 | N3 | 179.8° | 180.0° |
| C4 | N9 | C8 | N7 | 0.9° | 0.0° |
| C4 | N9 | C8 | H8 | 179.1° | 180.0° |
| N9 | C4 | C5 | N7 | 0.0° | 0.0° |
| N9 | C4 | C5 | C6 | 179.1° | 180.0° |
| N9 | C4 | C5 | N3 | 179.4° | 180.0° |
| N9 | C4 | N3 | C2 | 179.3° | 179.9° |
| C8 | N7 | C5 | C6 | 179.5° | 180.0° |
| C8 | N7 | C5 | C4 | 0.5° | 0.0° |
| H8 | C8 | N7 | C5 | 179.1° | 180.0° |
| N7 | C5 | C6 | C4 | 178.9° | 180.0° |
| N7 | C5 | C6 | O6 | 0.9° | 0.0° |
| N7 | C5 | C6 | N1 | 179.8° | 179.7° |
| N7 | C5 | C4 | N3 | 179.4° | 180.0° |
| C5 | C6 | O6 | N1 | 179.0° | 179.7° |
| C5 | C6 | N1 | C2 | 1.3° | 0.6° |
| C5 | C6 | N1 | HN1 | 178.7° | 180.0° |
| C6 | C5 | C4 | N3 | 0.2° | 0.0° |
| C4 | C5 | C6 | O6 | 178.1° | 180.0° |
| C4 | C5 | C6 | N1 | 0.9° | 0.3° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| O6 | C6 | N1 | C2 | 177.9° | 179.7° |
| O6 | C6 | N1 | HN1 | 2.2° | 0.3° |
| C6 | N1 | C2 | HN1 | 180.0° | 179.4° |
| C6 | N1 | C2 | N2 | 179.7° | 179.7° |
| C6 | N1 | C2 | N3 | 1.1° | 0.7° |
| N1 | C2 | N2 | N3 | 179.3° | 179.7° |
| N1 | C2 | N2 | HN21 | 179.9° | 179.6° |
| N1 | C2 | N2 | HN22 | 54.7° | 0.5° |
| N1 | C2 | N3 | C4 | 0.4° | 0.3° |
| HN1 | N1 | C2 | N2 | 0.4° | 0.3° |
| HN1 | N1 | C2 | N3 | 178.8° | 180.0° |
| C2 | N2 | HN21 | HN22 | 125.4° | 179.9° |
| N2 | C2 | N3 | C4 | 179.6° | 180.0° |
| N3 | C2 | N2 | HN21 | 0.6° | 0.1° |
| N3 | C2 | N2 | HN22 | 126.0° | 179.8° |
