Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | O1P | sing | 1.48Å | 1.47Å | |
| P | O2P | doub | 1.61Å | 1.41Å | |
| P | O3P | sing | 1.61Å | 1.59Å | |
| P | O5' | sing | 1.61Å | 1.65Å | |
| O1P | H1P | sing | 5.67Å | 0.95Å | |
| O3P | H3P | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.39Å | |
| C5' | C4' | sing | 1.53Å | 1.55Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.11Å | |
| C4' | O4' | sing | 1.44Å | 1.43Å | |
| C4' | C3' | sing | 1.54Å | 1.57Å | |
| C4' | H4' | sing | 1.09Å | 1.11Å | |
| O4' | C1' | sing | 1.44Å | 1.43Å | |
| C3' | O3' | sing | 1.43Å | 1.36Å | |
| C3' | C2' | sing | 1.55Å | 1.49Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| O3' | HA | sing | 0.97Å | 0.95Å | |
| C2' | O2' | sing | 1.43Å | 1.41Å | |
| C2' | C1' | sing | 1.55Å | 1.58Å | |
| C2' | H2' | sing | 1.09Å | 1.12Å | |
| O2' | CH3 | sing | 1.43Å | 1.43Å | |
| C1' | N9 | sing | 1.46Å | 1.42Å | |
| C1' | H1' | sing | 1.09Å | 1.11Å | |
| N9 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.36Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.36Å | |
| C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| N6 | H6N1 | sing | 0.97Å | 1.02Å | |
| N6 | H6N2 | sing | 0.97Å | 1.02Å | |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| CH3 | HH31 | sing | 1.09Å | 1.12Å | |
| CH3 | HH32 | sing | 1.09Å | 1.11Å | |
| CH3 | HH33 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1P | P | O2P | 124.9° | 109.5° |
| O1P | P | O3P | 106.7° | 109.5° |
| O1P | P | O5' | 111.6° | 109.4° |
| P | O1P | H1P | 124.9° | 52.3° |
| O2P | P | O3P | 102.6° | 109.5° |
| O2P | P | O5' | 98.8° | 109.5° |
| O3P | P | O5' | 111.8° | 109.5° |
| P | O3P | H3P | 106.7° | 106.8° |
| P | O5' | C5' | 118.0° | 106.8° |
| O5' | C5' | C4' | 110.7° | 109.5° |
| O5' | C5' | H5'1 | 111.8° | 109.5° |
| O5' | C5' | H5'2 | 111.8° | 109.6° |
| C4' | C5' | H5'1 | 111.8° | 109.4° |
| C4' | C5' | H5'2 | 111.8° | 109.4° |
| C5' | C4' | O4' | 109.9° | 110.0° |
| C5' | C4' | C3' | 110.7° | 109.9° |
| C5' | C4' | H4' | 111.2° | 109.9° |
| H5'1 | C5' | H5'2 | 98.6° | 109.4° |
| O4' | C4' | C3' | 102.4° | 107.3° |
| O4' | C4' | H4' | 111.1° | 109.9° |
| C4' | O4' | C1' | 112.2° | 107.0° |
| C3' | C4' | H4' | 111.2° | 109.8° |
| C4' | C3' | O3' | 107.8° | 110.6° |
| C4' | C3' | C2' | 104.9° | 104.2° |
| C4' | C3' | H3' | 108.6° | 110.5° |
| O4' | C1' | C2' | 106.5° | 103.5° |
| O4' | C1' | N9 | 113.7° | 110.6° |
| O4' | C1' | H1' | 110.7° | 110.7° |
| O3' | C3' | C2' | 118.0° | 110.5° |
| O3' | C3' | H3' | 108.6° | 110.4° |
| C3' | O3' | HA | 107.7° | 106.9° |
| C2' | C3' | H3' | 108.6° | 110.5° |
| C3' | C2' | O2' | 112.0° | 110.9° |
| C3' | C2' | C1' | 99.9° | 102.1° |
| C3' | C2' | H2' | 112.4° | 110.9° |
| O2' | C2' | C1' | 106.8° | 110.9° |
| O2' | C2' | H2' | 112.5° | 110.8° |
| C2' | O2' | CH3 | 113.6° | 106.8° |
| C1' | C2' | H2' | 112.5° | 110.9° |
| C2' | C1' | N9 | 104.4° | 110.8° |
| C2' | C1' | H1' | 110.6° | 110.5° |
| O2' | CH3 | HH31 | 113.5° | 109.5° |
| O2' | CH3 | HH32 | 110.7° | 109.5° |
| O2' | CH3 | HH33 | 110.7° | 109.5° |
| N9 | C1' | H1' | 110.6° | 110.6° |
| C1' | N9 | C8 | 129.4° | 126.3° |
| C1' | N9 | C4 | 124.5° | 126.3° |
| C8 | N9 | C4 | 106.1° | 107.4° |
| N9 | C8 | N7 | 113.8° | 109.9° |
| N9 | C8 | H8 | 123.1° | 125.0° |
| N9 | C4 | C5 | 104.7° | 106.0° |
| N9 | C4 | N3 | 127.0° | 134.9° |
| N7 | C8 | H8 | 123.1° | 125.1° |
| C8 | N7 | C5 | 103.5° | 109.5° |
| N7 | C5 | C6 | 132.0° | 134.7° |
| N7 | C5 | C4 | 111.9° | 107.1° |
| C6 | C5 | C4 | 116.0° | 118.2° |
| C5 | C6 | N6 | 123.9° | 120.8° |
| C5 | C6 | N1 | 117.7° | 118.4° |
| C5 | C4 | N3 | 128.2° | 119.1° |
| N6 | C6 | N1 | 118.4° | 120.8° |
| C6 | N6 | H6N1 | 123.9° | 120.0° |
| C6 | N6 | H6N2 | 118.4° | 120.0° |
| C6 | N1 | C2 | 119.1° | 121.2° |
| H6N1 | N6 | H6N2 | 117.8° | 120.0° |
| N1 | C2 | N3 | 128.9° | 122.4° |
| N1 | C2 | H2 | 115.6° | 118.8° |
| N3 | C2 | H2 | 115.6° | 118.8° |
| C2 | N3 | C4 | 110.0° | 120.6° |
| HH31 | CH3 | HH32 | 110.7° | 109.4° |
| HH31 | CH3 | HH33 | 110.7° | 109.4° |
| HH32 | CH3 | HH33 | 99.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1P | P | O2P | O3P | 121.0° | 120.0° |
| O1P | P | O2P | O5' | 124.2° | 120.0° |
| O1P | P | O3P | O5' | 122.3° | 119.9° |
| O1P | P | O3P | H3P | 180.0° | 60.0° |
| O1P | P | O5' | C5' | 4.5° | 55.0° |
| O2P | P | O3P | O5' | 104.9° | 120.0° |
| O2P | P | O1P | H1P | 180.0° | 87.4° |
| O2P | P | O3P | H3P | 47.2° | 60.0° |
| O2P | P | O5' | C5' | 137.7° | 64.9° |
| O3P | P | O1P | H1P | 60.9° | 152.6° |
| O3P | P | O5' | C5' | 114.9° | 175.0° |
| O5' | P | O1P | H1P | 61.5° | 32.6° |
| O5' | P | O3P | H3P | 57.7° | 180.0° |
| P | O5' | C5' | C4' | 158.8° | 180.0° |
| P | O5' | C5' | H5'1 | 75.9° | 60.1° |
| P | O5' | C5' | H5'2 | 33.5° | 60.0° |
| O5' | C5' | C4' | H5'1 | 125.3° | 120.0° |
| O5' | C5' | C4' | H5'2 | 125.3° | 120.1° |
| O5' | C5' | H5'1 | H5'2 | 117.7° | 120.1° |
| O5' | C5' | C4' | O4' | 80.6° | 67.1° |
| O5' | C5' | C4' | C3' | 166.9° | 175.0° |
| O5' | C5' | C4' | H4' | 42.8° | 54.0° |
| C4' | C5' | H5'1 | H5'2 | 117.7° | 119.9° |
| C5' | C4' | O4' | C3' | 117.7° | 119.5° |
| C5' | C4' | O4' | H4' | 123.5° | 121.1° |
| C5' | C4' | C3' | H4' | 124.1° | 121.0° |
| C5' | C4' | O4' | C1' | 134.3° | 146.0° |
| C5' | C4' | C3' | O3' | 82.1° | 119.6° |
| C5' | C4' | C3' | C2' | 151.4° | 121.6° |
| C5' | C4' | C3' | H3' | 35.4° | 2.9° |
| H5'1 | C5' | C4' | O4' | 154.1° | 172.9° |
| H5'1 | C5' | C4' | C3' | 41.7° | 55.0° |
| H5'1 | C5' | C4' | H4' | 82.4° | 66.0° |
| H5'2 | C5' | C4' | O4' | 44.7° | 53.0° |
| H5'2 | C5' | C4' | C3' | 67.8° | 64.9° |
| H5'2 | C5' | C4' | H4' | 168.1° | 174.1° |
| O4' | C4' | C3' | H4' | 118.8° | 119.4° |
| O4' | C4' | C3' | O3' | 160.8° | 120.8° |
| O4' | C4' | C3' | C2' | 34.3° | 2.1° |
| O4' | C4' | C3' | H3' | 81.7° | 116.7° |
| C4' | O4' | C1' | C2' | 6.0° | 40.0° |
| C4' | O4' | C1' | N9 | 108.4° | 158.7° |
| C4' | O4' | C1' | H1' | 126.3° | 78.4° |
| C3' | C4' | O4' | C1' | 16.6° | 26.5° |
| C4' | C3' | O3' | C2' | 118.4° | 114.9° |
| C4' | C3' | O3' | H3' | 117.5° | 122.6° |
| C4' | C3' | C2' | H3' | 116.0° | 118.7° |
| C4' | C3' | O3' | HA | 180.0° | 65.1° |
| C4' | C3' | C2' | O2' | 76.4° | 139.1° |
| C4' | C3' | C2' | C1' | 36.4° | 20.8° |
| C4' | C3' | C2' | H2' | 155.8° | 97.3° |
| H4' | C4' | O4' | C1' | 102.2° | 92.9° |
| H4' | C4' | C3' | O3' | 42.0° | 1.4° |
| H4' | C4' | C3' | C2' | 84.5° | 117.4° |
| H4' | C4' | C3' | H3' | 159.5° | 123.9° |
| O4' | C1' | C2' | C3' | 27.0° | 37.0° |
| O4' | C1' | C2' | O2' | 89.7° | 155.2° |
| O4' | C1' | C2' | N9 | 120.6° | 118.6° |
| O4' | C1' | C2' | H1' | 120.3° | 118.5° |
| O4' | C1' | C2' | H2' | 146.5° | 81.2° |
| O4' | C1' | N9 | H1' | 125.2° | 123.0° |
| O4' | C1' | N9 | C8 | 18.3° | 23.5° |
| O4' | C1' | N9 | C4 | 160.3° | 156.7° |
| O3' | C3' | C2' | H3' | 124.1° | 122.5° |
| O3' | C3' | C2' | O2' | 43.5° | 20.3° |
| O3' | C3' | C2' | C1' | 156.3° | 98.0° |
| O3' | C3' | C2' | H2' | 84.3° | 143.9° |
| C2' | C3' | O3' | HA | 61.6° | 180.0° |
| C3' | C2' | O2' | C1' | 108.4° | 112.8° |
| C3' | C2' | O2' | H2' | 127.7° | 123.6° |
| C3' | C2' | C1' | H2' | 119.4° | 118.2° |
| C3' | C2' | O2' | CH3 | 173.1° | 94.3° |
| C3' | C2' | C1' | N9 | 93.6° | 155.5° |
| C3' | C2' | C1' | H1' | 147.3° | 81.5° |
| H3' | C3' | O3' | HA | 62.5° | 57.4° |
| H3' | C3' | C2' | O2' | 167.6° | 102.2° |
| H3' | C3' | C2' | C1' | 79.6° | 139.5° |
| H3' | C3' | C2' | H2' | 39.9° | 21.4° |
| O2' | C2' | C1' | H2' | 123.8° | 123.6° |
| O2' | C2' | C1' | N9 | 149.6° | 86.2° |
| O2' | C2' | C1' | H1' | 30.6° | 36.7° |
| C2' | O2' | CH3 | HH31 | 180.0° | 180.0° |
| C2' | O2' | CH3 | HH32 | 54.7° | 60.0° |
| C2' | O2' | CH3 | HH33 | 54.7° | 60.0° |
| C1' | C2' | O2' | CH3 | 64.7° | 152.9° |
| C2' | C1' | N9 | H1' | 119.1° | 122.9° |
| C2' | C1' | N9 | C8 | 97.4° | 90.6° |
| C2' | C1' | N9 | C4 | 84.0° | 89.1° |
| H2' | C2' | O2' | CH3 | 59.1° | 29.3° |
| H2' | C2' | C1' | N9 | 25.8° | 37.3° |
| H2' | C2' | C1' | H1' | 93.2° | 160.3° |
| O2' | CH3 | HH31 | HH32 | 125.3° | 120.0° |
| O2' | CH3 | HH31 | HH33 | 125.3° | 120.0° |
| O2' | CH3 | HH32 | HH33 | 116.6° | 120.1° |
| C1' | N9 | C8 | C4 | 178.9° | 179.8° |
| C1' | N9 | C8 | N7 | 179.3° | 180.0° |
| C1' | N9 | C8 | H8 | 0.7° | 0.0° |
| C1' | N9 | C4 | C5 | 178.5° | 179.9° |
| C1' | N9 | C4 | N3 | 1.0° | 0.7° |
| H1' | C1' | N9 | C8 | 143.6° | 146.5° |
| H1' | C1' | N9 | C4 | 35.1° | 33.8° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 1.2° | 0.0° |
| C8 | N9 | C4 | C5 | 0.4° | 0.3° |
| C8 | N9 | C4 | N3 | 179.9° | 179.5° |
| C4 | N9 | C8 | N7 | 0.5° | 0.2° |
| C4 | N9 | C8 | H8 | 179.5° | 179.8° |
| N9 | C4 | C5 | N7 | 1.2° | 0.3° |
| N9 | C4 | C5 | C6 | 179.2° | 179.8° |
| N9 | C4 | C5 | N3 | 179.5° | 179.4° |
| N9 | C4 | N3 | C2 | 179.3° | 179.6° |
| C8 | N7 | C5 | C6 | 179.0° | 180.0° |
| C8 | N7 | C5 | C4 | 1.4° | 0.2° |
| H8 | C8 | N7 | C5 | 178.9° | 180.0° |
| N7 | C5 | C6 | C4 | 177.5° | 179.8° |
| N7 | C5 | C6 | N6 | 1.9° | 0.0° |
| N7 | C5 | C6 | N1 | 177.5° | 180.0° |
| N7 | C5 | C4 | N3 | 179.4° | 179.7° |
| C5 | C6 | N6 | N1 | 179.3° | 180.0° |
| C5 | C6 | N6 | H6N1 | 180.0° | 0.0° |
| C5 | C6 | N6 | H6N2 | 0.7° | 179.9° |
| C5 | C6 | N1 | C2 | 1.3° | 0.1° |
| C6 | C5 | C4 | N3 | 1.4° | 0.5° |
| C4 | C5 | C6 | N6 | 179.4° | 179.8° |
| C4 | C5 | C6 | N1 | 0.1° | 0.2° |
| C5 | C4 | N3 | C2 | 1.3° | 0.5° |
| C6 | N6 | H6N1 | H6N2 | 179.3° | 179.9° |
| N6 | C6 | N1 | C2 | 179.4° | 180.0° |
| N1 | C6 | N6 | H6N1 | 0.7° | 179.9° |
| N1 | C6 | N6 | H6N2 | 180.0° | 0.0° |
| C6 | N1 | C2 | N3 | 1.4° | 0.1° |
| C6 | N1 | C2 | H2 | 178.7° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.2° |
| H2 | C2 | N3 | C4 | 179.9° | 179.8° |
| HH31 | CH3 | HH32 | HH33 | 116.6° | 120.0° |






