Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP1 | doub | 1.48Å | 1.55Å | |
| P | OP2 | sing | 1.61Å | 1.62Å | |
| P | OP3 | sing | 1.61Å | 1.54Å | |
| P | O5' | sing | 1.61Å | 1.61Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.40Å | |
| C5' | C4' | sing | 1.53Å | 1.47Å | |
| C5' | H5' | sing | 1.09Å | 1.12Å | |
| C5' | H5'' | sing | 1.09Å | 1.11Å | |
| C4' | O4' | sing | 1.45Å | 1.45Å | |
| C4' | C3' | sing | 1.55Å | 1.52Å | |
| C4' | H4' | sing | 1.09Å | 1.12Å | |
| O4' | C1' | sing | 1.44Å | 1.39Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C2' | sing | 1.55Å | 1.51Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | C1' | sing | 1.54Å | 1.49Å | |
| C2' | H2' | sing | 1.09Å | 1.11Å | |
| C2' | H2'' | sing | 1.09Å | 1.11Å | |
| C1' | N9 | sing | 1.46Å | 1.48Å | |
| C1' | H1' | sing | 1.09Å | 1.11Å | |
| N9 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.35Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.29Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.36Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.39Å | |
| C5 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.21Å | |
| C6 | N1 | sing | 1.35Å | 1.42Å | |
| N1 | C2 | sing | 1.36Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N2 | sing | 1.37Å | 1.33Å | |
| C2 | N3 | doub | 1.31Å | 1.33Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | sing | 1.34Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP2 | 101.4° | 109.4° |
| OP1 | P | OP3 | 141.8° | 109.5° |
| OP1 | P | O5' | 97.2° | 109.5° |
| OP2 | P | OP3 | 102.3° | 109.4° |
| OP2 | P | O5' | 101.0° | 109.4° |
| P | OP2 | HOP2 | 101.4° | 106.8° |
| OP3 | P | O5' | 107.1° | 109.5° |
| P | OP3 | HOP3 | 141.8° | 106.9° |
| P | O5' | C5' | 128.0° | 106.8° |
| O5' | C5' | C4' | 139.6° | 109.5° |
| O5' | C5' | H5' | 102.0° | 109.4° |
| O5' | C5' | H5'' | 102.0° | 109.5° |
| C4' | C5' | H5' | 102.0° | 109.5° |
| C4' | C5' | H5'' | 102.0° | 109.4° |
| C5' | C4' | O4' | 114.2° | 110.8° |
| C5' | C4' | C3' | 128.1° | 110.7° |
| C5' | C4' | H4' | 87.7° | 110.6° |
| H5' | C5' | H5'' | 106.0° | 109.5° |
| O4' | C4' | C3' | 105.1° | 103.6° |
| O4' | C4' | H4' | 120.3° | 110.5° |
| C4' | O4' | C1' | 111.5° | 106.9° |
| C3' | C4' | H4' | 100.9° | 110.6° |
| C4' | C3' | O3' | 107.5° | 110.9° |
| C4' | C3' | C2' | 107.3° | 102.1° |
| C4' | C3' | H3' | 109.4° | 110.9° |
| O4' | C1' | C2' | 110.0° | 107.4° |
| O4' | C1' | N9 | 114.4° | 109.9° |
| O4' | C1' | H1' | 108.2° | 109.9° |
| O3' | C3' | C2' | 99.6° | 110.9° |
| O3' | C3' | H3' | 116.1° | 110.8° |
| C3' | O3' | HO3' | 107.5° | 106.7° |
| C2' | C3' | H3' | 116.2° | 110.9° |
| C3' | C2' | C1' | 103.4° | 104.2° |
| C3' | C2' | H2' | 114.5° | 110.5° |
| C3' | C2' | H2'' | 114.5° | 110.4° |
| C1' | C2' | H2' | 114.5° | 110.5° |
| C1' | C2' | H2'' | 114.5° | 110.4° |
| C2' | C1' | N9 | 115.8° | 109.9° |
| C2' | C1' | H1' | 106.4° | 109.8° |
| H2' | C2' | H2'' | 96.0° | 110.6° |
| N9 | C1' | H1' | 101.1° | 109.8° |
| C1' | N9 | C8 | 125.4° | 126.2° |
| C1' | N9 | C4 | 128.3° | 126.3° |
| C8 | N9 | C4 | 106.0° | 107.5° |
| N9 | C8 | N7 | 110.2° | 109.8° |
| N9 | C8 | H8 | 128.1° | 125.1° |
| N9 | C4 | C5 | 106.3° | 106.1° |
| N9 | C4 | N3 | 125.6° | 134.3° |
| N7 | C8 | H8 | 121.7° | 125.1° |
| C8 | N7 | C5 | 107.6° | 109.3° |
| N7 | C5 | C6 | 131.5° | 134.2° |
| N7 | C5 | C4 | 109.8° | 107.2° |
| C6 | C5 | C4 | 118.7° | 118.6° |
| C5 | C6 | O6 | 124.3° | 120.8° |
| C5 | C6 | N1 | 114.3° | 118.3° |
| C5 | C4 | N3 | 128.1° | 119.6° |
| O6 | C6 | N1 | 121.3° | 120.9° |
| C6 | N1 | C2 | 120.9° | 120.4° |
| C6 | N1 | HN1 | 122.4° | 119.8° |
| C2 | N1 | HN1 | 116.7° | 119.8° |
| N1 | C2 | N2 | 117.8° | 119.1° |
| N1 | C2 | N3 | 126.2° | 121.9° |
| N2 | C2 | N3 | 115.9° | 119.1° |
| C2 | N2 | HN21 | 117.9° | 120.0° |
| C2 | N2 | HN22 | 109.2° | 120.0° |
| C2 | N3 | C4 | 111.7° | 121.2° |
| HN21 | N2 | HN22 | 109.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP2 | OP3 | 149.8° | 120.0° |
| OP1 | P | OP2 | O5' | 99.7° | 120.0° |
| OP1 | P | OP3 | O5' | 127.1° | 120.1° |
| OP1 | P | OP2 | HOP2 | 179.9° | 60.0° |
| OP1 | P | OP3 | HOP3 | 179.9° | 180.0° |
| OP1 | P | O5' | C5' | 113.2° | 60.0° |
| OP2 | P | OP3 | O5' | 105.7° | 120.0° |
| OP2 | P | OP3 | HOP3 | 52.9° | 60.0° |
| OP2 | P | O5' | C5' | 143.6° | 180.0° |
| OP3 | P | OP2 | HOP2 | 30.2° | 60.0° |
| OP3 | P | O5' | C5' | 37.0° | 60.1° |
| O5' | P | OP2 | HOP2 | 80.2° | 180.0° |
| O5' | P | OP3 | HOP3 | 52.9° | 59.9° |
| P | O5' | C5' | C4' | 62.8° | 180.0° |
| P | O5' | C5' | H5' | 171.9° | 60.0° |
| P | O5' | C5' | H5'' | 62.5° | 60.0° |
| O5' | C5' | C4' | H5' | 125.3° | 120.0° |
| O5' | C5' | C4' | H5'' | 125.3° | 120.0° |
| O5' | C5' | H5' | H5'' | 106.4° | 120.0° |
| O5' | C5' | C4' | O4' | 170.3° | 65.7° |
| O5' | C5' | C4' | C3' | 54.2° | 180.0° |
| O5' | C5' | C4' | H4' | 47.9° | 57.1° |
| C4' | C5' | H5' | H5'' | 106.4° | 119.9° |
| C5' | C4' | O4' | C3' | 145.2° | 118.7° |
| C5' | C4' | O4' | H4' | 102.2° | 122.9° |
| C5' | C4' | C3' | H4' | 95.7° | 122.9° |
| C5' | C4' | O4' | C1' | 144.1° | 158.5° |
| C5' | C4' | C3' | O3' | 126.0° | 86.1° |
| C5' | C4' | C3' | C2' | 127.6° | 155.7° |
| C5' | C4' | C3' | H3' | 0.8° | 37.5° |
| H5' | C5' | C4' | O4' | 45.0° | 174.3° |
| H5' | C5' | C4' | C3' | 179.5° | 60.0° |
| H5' | C5' | C4' | H4' | 77.4° | 62.9° |
| H5'' | C5' | C4' | O4' | 64.4° | 54.3° |
| H5'' | C5' | C4' | C3' | 71.1° | 60.0° |
| H5'' | C5' | C4' | H4' | 173.2° | 177.1° |
| O4' | C4' | C3' | H4' | 125.8° | 118.4° |
| O4' | C4' | C3' | O3' | 95.5° | 155.2° |
| O4' | C4' | C3' | C2' | 10.9° | 37.0° |
| O4' | C4' | C3' | H3' | 137.8° | 81.3° |
| C4' | O4' | C1' | C2' | 9.5° | 26.3° |
| C4' | O4' | C1' | N9 | 141.9° | 145.9° |
| C4' | O4' | C1' | H1' | 106.3° | 93.2° |
| C3' | C4' | O4' | C1' | 1.0° | 39.8° |
| C4' | C3' | O3' | C2' | 111.7° | 112.7° |
| C4' | C3' | O3' | H3' | 122.7° | 123.6° |
| C4' | C3' | C2' | H3' | 122.7° | 118.2° |
| C4' | C3' | O3' | HO3' | 180.0° | 174.2° |
| C4' | C3' | C2' | C1' | 15.9° | 20.9° |
| C4' | C3' | C2' | H2' | 109.3° | 97.8° |
| C4' | C3' | C2' | H2'' | 141.2° | 139.5° |
| H4' | C4' | O4' | C1' | 113.6° | 78.6° |
| H4' | C4' | C3' | O3' | 30.3° | 36.8° |
| H4' | C4' | C3' | C2' | 136.7° | 81.4° |
| H4' | C4' | C3' | H3' | 96.5° | 160.4° |
| O4' | C1' | C2' | C3' | 15.7° | 1.9° |
| O4' | C1' | C2' | N9 | 131.6° | 119.6° |
| O4' | C1' | C2' | H1' | 117.0° | 119.4° |
| O4' | C1' | C2' | H2' | 109.5° | 120.6° |
| O4' | C1' | C2' | H2'' | 141.0° | 116.7° |
| O4' | C1' | N9 | H1' | 115.9° | 121.0° |
| O4' | C1' | N9 | C8 | 89.5° | 28.3° |
| O4' | C1' | N9 | C4 | 96.4° | 151.7° |
| O3' | C3' | C2' | H3' | 125.5° | 123.6° |
| O3' | C3' | C2' | C1' | 95.9° | 139.2° |
| O3' | C3' | C2' | H2' | 138.9° | 20.4° |
| O3' | C3' | C2' | H2'' | 29.3° | 102.2° |
| C2' | C3' | O3' | HO3' | 68.3° | 61.4° |
| C3' | C2' | C1' | H2' | 125.2° | 118.7° |
| C3' | C2' | C1' | H2'' | 125.3° | 118.6° |
| C3' | C2' | H2' | H2'' | 120.4° | 122.6° |
| C3' | C2' | C1' | N9 | 147.4° | 121.5° |
| C3' | C2' | C1' | H1' | 101.2° | 117.6° |
| H3' | C3' | O3' | HO3' | 57.3° | 62.2° |
| H3' | C3' | C2' | C1' | 138.6° | 97.3° |
| H3' | C3' | C2' | H2' | 13.4° | 144.0° |
| H3' | C3' | C2' | H2'' | 96.1° | 21.3° |
| C1' | C2' | H2' | H2'' | 120.4° | 122.6° |
| C2' | C1' | N9 | H1' | 114.5° | 120.9° |
| C2' | C1' | N9 | C8 | 40.1° | 89.8° |
| C2' | C1' | N9 | C4 | 134.1° | 90.2° |
| H2' | C2' | C1' | N9 | 22.1° | 119.8° |
| H2' | C2' | C1' | H1' | 133.6° | 1.1° |
| H2'' | C2' | C1' | N9 | 87.4° | 2.9° |
| H2'' | C2' | C1' | H1' | 24.1° | 123.8° |
| C1' | N9 | C8 | C4 | 175.2° | 179.9° |
| C1' | N9 | C8 | N7 | 176.7° | 180.0° |
| C1' | N9 | C8 | H8 | 3.3° | 0.0° |
| C1' | N9 | C4 | C5 | 175.8° | 180.0° |
| C1' | N9 | C4 | N3 | 1.6° | 0.2° |
| H1' | C1' | N9 | C8 | 154.6° | 149.3° |
| H1' | C1' | N9 | C4 | 19.6° | 30.7° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 1.6° | 0.0° |
| C8 | N9 | C4 | C5 | 0.8° | 0.1° |
| C8 | N9 | C4 | N3 | 176.6° | 179.9° |
| C4 | N9 | C8 | N7 | 1.5° | 0.1° |
| C4 | N9 | C8 | H8 | 178.5° | 180.0° |
| N9 | C4 | C5 | N7 | 0.2° | 0.1° |
| N9 | C4 | C5 | C6 | 179.7° | 180.0° |
| N9 | C4 | C5 | N3 | 177.3° | 179.8° |
| N9 | C4 | N3 | C2 | 178.7° | 180.0° |
| C8 | N7 | C5 | C6 | 178.7° | 180.0° |
| C8 | N7 | C5 | C4 | 1.1° | 0.1° |
| H8 | C8 | N7 | C5 | 178.4° | 180.0° |
| N7 | C5 | C6 | C4 | 179.8° | 179.9° |
| N7 | C5 | C6 | O6 | 0.1° | 0.0° |
| N7 | C5 | C6 | N1 | 178.9° | 179.6° |
| N7 | C5 | C4 | N3 | 177.5° | 179.9° |
| C5 | C6 | O6 | N1 | 179.0° | 179.6° |
| C5 | C6 | N1 | C2 | 0.7° | 0.6° |
| C5 | C6 | N1 | HN1 | 179.2° | 180.0° |
| C6 | C5 | C4 | N3 | 2.4° | 0.1° |
| C4 | C5 | C6 | O6 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.9° | 0.3° |
| C5 | C4 | N3 | C2 | 1.9° | 0.2° |
| O6 | C6 | N1 | C2 | 178.4° | 179.7° |
| O6 | C6 | N1 | HN1 | 1.7° | 0.4° |
| C6 | N1 | C2 | HN1 | 180.0° | 179.3° |
| C6 | N1 | C2 | N2 | 179.3° | 179.6° |
| C6 | N1 | C2 | N3 | 1.3° | 0.6° |
| N1 | C2 | N2 | N3 | 178.3° | 179.8° |
| N1 | C2 | N2 | HN21 | 179.9° | 179.7° |
| N1 | C2 | N2 | HN22 | 54.7° | 0.6° |
| N1 | C2 | N3 | C4 | 0.0° | 0.2° |
| HN1 | N1 | C2 | N2 | 0.6° | 0.3° |
| HN1 | N1 | C2 | N3 | 178.7° | 179.9° |
| C2 | N2 | HN21 | HN22 | 125.4° | 179.7° |
| N2 | C2 | N3 | C4 | 178.1° | 180.0° |
| N3 | C2 | N2 | HN21 | 1.7° | 0.1° |
| N3 | C2 | N2 | HN22 | 127.0° | 179.7° |






