SSS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| PA | O1A | sing | 1.62Å | 1.50Å | |
| PA | O2A | sing | 1.62Å | 1.51Å | |
| PA | O3A | doub | 1.50Å | 1.50Å | |
| PA | O5' | sing | 1.62Å | 1.60Å | |
| O5' | C5' | sing | 1.42Å | 1.43Å | |
| C5' | C4' | sing | 1.52Å | 1.52Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| C4' | O4' | sing | 1.44Å | 1.43Å | |
| C4' | C3' | sing | 1.52Å | 1.52Å | |
| C4' | H4' | sing | 1.10Å | 1.10Å | |
| O4' | C1' | sing | 1.44Å | 1.43Å | |
| C1' | N9 | sing | 1.46Å | 1.49Å | |
| C1' | C2' | sing | 1.53Å | 1.53Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| N9 | C4 | sing | 1.37Å | 1.33Å | Aromatic |
| N9 | C8 | sing | 1.37Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.37Å | |
| C4 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| O6 | C6 | doub | 1.25Å | 1.22Å | |
| N3 | H3N1 | sing | 1.03Å | 1.00Å | |
| N3 | H3N2 | sing | 1.03Å | 1.00Å | |
| C6 | N6 | sing | 1.41Å | 1.34Å | |
| C6 | C5 | sing | 1.43Å | 1.49Å | |
| N6 | C61 | sing | 1.45Å | 1.46Å | |
| N6 | H6 | sing | 1.01Å | 1.00Å | |
| C61 | C62 | sing | 1.52Å | 1.51Å | |
| C61 | C63 | sing | 1.53Å | 1.53Å | |
| C61 | H61 | sing | 1.10Å | 1.10Å | |
| C62 | O65 | doub | 1.23Å | 1.24Å | |
| C62 | O66 | sing | 1.35Å | 1.25Å | |
| C63 | C64 | sing | 1.51Å | 1.51Å | |
| C63 | H631 | sing | 1.10Å | 1.10Å | |
| C63 | H632 | sing | 1.10Å | 1.10Å | |
| C64 | O67 | doub | 1.22Å | 1.25Å | |
| C64 | O68 | sing | 1.36Å | 1.26Å | |
| O66 | H66 | sing | 0.98Å | 0.95Å | |
| O68 | H68 | sing | 0.98Å | 0.95Å | |
| C5 | N7 | sing | 1.37Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C2' | O2' | sing | 1.41Å | 1.42Å | |
| C2' | C3' | sing | 1.51Å | 1.51Å | |
| C2' | H2' | sing | 1.10Å | 1.10Å | |
| O2' | HA | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.42Å | 1.42Å | |
| C3' | H3' | sing | 1.10Å | 1.10Å | |
| O3' | HB | sing | 0.97Å | 0.95Å | |
| HO1 | O2A | sing | 0.98Å | 0.95Å | |
| HO2 | O1A | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | PA | O2A | 113.5° | 103.3° |
| O1A | PA | O3A | 114.5° | 115.0° |
| O1A | PA | O5' | 104.5° | 102.9° |
| PA | O1A | HO2 | 109.5° | 119.0° |
| O2A | PA | O3A | 114.9° | 115.4° |
| O2A | PA | O5' | 104.0° | 103.7° |
| PA | O2A | HO1 | 109.5° | 118.9° |
| O3A | PA | O5' | 103.7° | 115.0° |
| PA | O5' | C5' | 122.5° | 118.5° |
| O5' | C5' | C4' | 108.9° | 108.7° |
| O5' | C5' | H5'1 | 109.8° | 109.2° |
| O5' | C5' | H5'2 | 109.7° | 109.1° |
| C4' | C5' | H5'1 | 109.8° | 110.1° |
| C4' | C5' | H5'2 | 109.7° | 110.1° |
| C5' | C4' | O4' | 108.3° | 109.7° |
| C5' | C4' | C3' | 112.7° | 113.6° |
| C5' | C4' | H4' | 107.2° | 108.5° |
| H5'1 | C5' | H5'2 | 109.0° | 109.5° |
| O4' | C4' | C3' | 106.5° | 105.9° |
| O4' | C4' | H4' | 113.4° | 108.0° |
| C4' | O4' | C1' | 109.4° | 108.4° |
| C3' | C4' | H4' | 108.9° | 111.1° |
| C4' | C3' | C2' | 106.7° | 101.3° |
| C4' | C3' | O3' | 112.5° | 111.9° |
| C4' | C3' | H3' | 107.7° | 112.4° |
| O4' | C1' | N9 | 112.3° | 109.0° |
| O4' | C1' | C2' | 107.6° | 106.9° |
| O4' | C1' | H1' | 111.5° | 108.6° |
| N9 | C1' | C2' | 116.1° | 116.1° |
| N9 | C1' | H1' | 102.0° | 104.9° |
| C1' | N9 | C4 | 131.1° | 127.5° |
| C1' | N9 | C8 | 123.6° | 125.6° |
| C2' | C1' | H1' | 107.2° | 111.1° |
| C1' | C2' | O2' | 116.2° | 114.3° |
| C1' | C2' | C3' | 104.6° | 103.0° |
| C1' | C2' | H2' | 108.1° | 110.2° |
| C4 | N9 | C8 | 105.2° | 106.9° |
| N9 | C4 | N3 | 124.7° | 121.7° |
| N9 | C4 | C5 | 111.3° | 105.1° |
| N9 | C8 | N7 | 110.5° | 112.1° |
| N9 | C8 | H8 | 124.8° | 122.2° |
| N3 | C4 | C5 | 124.1° | 133.1° |
| C4 | N3 | H3N1 | 109.5° | 122.2° |
| C4 | N3 | H3N2 | 109.5° | 122.2° |
| C4 | C5 | C6 | 125.9° | 126.6° |
| C4 | C5 | N7 | 105.2° | 111.1° |
| O6 | C6 | N6 | 123.2° | 120.9° |
| O6 | C6 | C5 | 120.5° | 121.3° |
| H3N1 | N3 | H3N2 | 109.5° | 115.3° |
| N6 | C6 | C5 | 116.3° | 117.8° |
| C6 | N6 | C61 | 123.4° | 124.3° |
| C6 | N6 | H6 | 118.3° | 118.5° |
| C6 | C5 | N7 | 128.9° | 122.2° |
| C61 | N6 | H6 | 118.3° | 117.1° |
| N6 | C61 | C62 | 112.3° | 111.3° |
| N6 | C61 | C63 | 104.4° | 111.0° |
| N6 | C61 | H61 | 111.3° | 105.9° |
| C62 | C61 | C63 | 110.5° | 110.2° |
| C62 | C61 | H61 | 105.3° | 106.8° |
| C61 | C62 | O65 | 118.3° | 123.8° |
| C61 | C62 | O66 | 120.1° | 113.4° |
| C63 | C61 | H61 | 113.2° | 111.5° |
| C61 | C63 | C64 | 110.2° | 112.9° |
| C61 | C63 | H631 | 109.1° | 110.1° |
| C61 | C63 | H632 | 109.2° | 110.1° |
| O65 | C62 | O66 | 121.7° | 122.8° |
| C62 | O66 | H66 | 109.5° | 111.9° |
| C64 | C63 | H631 | 109.1° | 106.8° |
| C64 | C63 | H632 | 109.2° | 108.4° |
| C63 | C64 | O67 | 118.1° | 125.6° |
| C63 | C64 | O68 | 119.3° | 111.4° |
| H631 | C63 | H632 | 110.0° | 108.4° |
| O67 | C64 | O68 | 122.6° | 123.0° |
| C64 | O68 | H68 | 109.5° | 115.0° |
| C5 | N7 | C8 | 107.9° | 104.8° |
| N7 | C8 | H8 | 124.8° | 125.7° |
| O2' | C2' | C3' | 108.8° | 111.7° |
| O2' | C2' | H2' | 103.9° | 107.6° |
| C2' | O2' | HA | 109.5° | 106.7° |
| C3' | C2' | H2' | 115.6° | 110.1° |
| C2' | C3' | O3' | 104.1° | 111.0° |
| C2' | C3' | H3' | 115.7° | 111.4° |
| O3' | C3' | H3' | 110.2° | 108.7° |
| C3' | O3' | HB | 109.5° | 106.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | PA | O2A | O3A | 134.4° | 126.3° |
| O1A | PA | O2A | O5' | 112.9° | 107.1° |
| O1A | PA | O3A | O5' | 113.2° | 119.3° |
| O1A | PA | O5' | C5' | 163.4° | 54.2° |
| O1A | PA | O2A | HO1 | 32.9° | 77.5° |
| O2A | PA | O3A | O5' | 112.8° | 120.7° |
| O2A | PA | O5' | C5' | 44.1° | 53.1° |
| O2A | PA | O1A | HO2 | 157.4° | 78.5° |
| O3A | PA | O5' | C5' | 76.4° | 180.0° |
| O3A | PA | O2A | HO1 | 101.6° | 48.7° |
| O3A | PA | O1A | HO2 | 68.0° | 48.0° |
| PA | O5' | C5' | C4' | 175.1° | 180.0° |
| PA | O5' | C5' | H5'1 | 64.6° | 59.8° |
| PA | O5' | C5' | H5'2 | 55.1° | 59.9° |
| O5' | PA | O2A | HO1 | 145.7° | 175.4° |
| O5' | PA | O1A | HO2 | 44.8° | 173.8° |
| O5' | C5' | C4' | H5'1 | 120.2° | 119.6° |
| O5' | C5' | C4' | H5'2 | 120.0° | 119.5° |
| O5' | C5' | H5'1 | H5'2 | 120.2° | 119.5° |
| O5' | C5' | C4' | O4' | 49.7° | 61.3° |
| O5' | C5' | C4' | C3' | 67.9° | 179.5° |
| O5' | C5' | C4' | H4' | 172.3° | 56.4° |
| C4' | C5' | H5'1 | H5'2 | 120.2° | 121.2° |
| C5' | C4' | O4' | C3' | 121.5° | 122.9° |
| C5' | C4' | O4' | H4' | 118.8° | 118.1° |
| C5' | C4' | C3' | H4' | 118.8° | 122.7° |
| C5' | C4' | O4' | C1' | 144.0° | 146.5° |
| C5' | C4' | C3' | C2' | 131.8° | 157.2° |
| C5' | C4' | C3' | O3' | 114.7° | 84.4° |
| C5' | C4' | C3' | H3' | 6.9° | 38.3° |
| H5'1 | C5' | C4' | O4' | 70.6° | 58.3° |
| H5'1 | C5' | C4' | C3' | 171.8° | 59.9° |
| H5'1 | C5' | C4' | H4' | 52.0° | 176.0° |
| H5'2 | C5' | C4' | O4' | 169.7° | 179.2° |
| H5'2 | C5' | C4' | C3' | 52.1° | 61.0° |
| H5'2 | C5' | C4' | H4' | 67.7° | 63.1° |
| O4' | C4' | C3' | H4' | 122.6° | 117.0° |
| C4' | O4' | C1' | N9 | 151.9° | 126.8° |
| C4' | O4' | C1' | C2' | 22.9° | 0.5° |
| C4' | O4' | C1' | H1' | 94.4° | 119.4° |
| O4' | C4' | C3' | C2' | 13.1° | 36.9° |
| O4' | C4' | C3' | O3' | 126.6° | 155.2° |
| O4' | C4' | C3' | H3' | 111.7° | 82.1° |
| C3' | C4' | O4' | C1' | 22.4° | 23.6° |
| C4' | C3' | C2' | C1' | 0.3° | 35.3° |
| C4' | C3' | C2' | O2' | 124.5° | 158.4° |
| C4' | C3' | C2' | O3' | 119.2° | 119.0° |
| C4' | C3' | C2' | H3' | 119.8° | 119.7° |
| C4' | C3' | C2' | H2' | 119.1° | 82.2° |
| C4' | C3' | O3' | H3' | 120.2° | 124.8° |
| C4' | C3' | O3' | HB | 68.6° | 174.4° |
| H4' | C4' | O4' | C1' | 97.3° | 95.5° |
| H4' | C4' | C3' | C2' | 109.5° | 80.1° |
| H4' | C4' | C3' | O3' | 4.1° | 38.2° |
| H4' | C4' | C3' | H3' | 125.7° | 160.9° |
| O4' | C1' | N9 | C2' | 124.4° | 120.8° |
| O4' | C1' | N9 | H1' | 119.4° | 116.2° |
| O4' | C1' | C2' | H1' | 120.0° | 118.3° |
| O4' | C1' | N9 | C4 | 33.0° | 146.4° |
| O4' | C1' | N9 | C8 | 143.7° | 33.8° |
| O4' | C1' | C2' | O2' | 106.3° | 143.9° |
| O4' | C1' | C2' | C3' | 13.6° | 22.6° |
| O4' | C1' | C2' | H2' | 137.4° | 94.8° |
| N9 | C1' | C2' | H1' | 113.2° | 119.7° |
| C1' | N9 | C4 | C8 | 177.2° | 179.8° |
| C1' | N9 | C4 | N3 | 2.7° | 0.2° |
| C1' | N9 | C4 | C5 | 178.3° | 179.7° |
| C1' | N9 | C8 | N7 | 178.5° | 179.8° |
| C1' | N9 | C8 | H8 | 1.5° | 0.2° |
| N9 | C1' | C2' | O2' | 20.5° | 22.0° |
| N9 | C1' | C2' | C3' | 140.4° | 99.4° |
| N9 | C1' | C2' | H2' | 95.8° | 143.2° |
| C2' | C1' | N9 | C4 | 91.4° | 92.8° |
| C2' | C1' | N9 | C8 | 91.8° | 87.0° |
| C1' | C2' | O2' | C3' | 117.7° | 116.5° |
| C1' | C2' | O2' | H2' | 118.6° | 122.6° |
| C1' | C2' | C3' | H2' | 118.8° | 117.5° |
| C1' | C2' | O2' | HA | 125.5° | 144.6° |
| C1' | C2' | C3' | O3' | 118.9° | 154.2° |
| C1' | C2' | C3' | H3' | 120.1° | 84.5° |
| H1' | C1' | N9 | C4 | 152.4° | 30.3° |
| H1' | C1' | N9 | C8 | 24.3° | 150.0° |
| H1' | C1' | C2' | O2' | 133.6° | 97.7° |
| H1' | C1' | C2' | C3' | 106.4° | 140.9° |
| H1' | C1' | C2' | H2' | 17.3° | 23.5° |
| N9 | C4 | N3 | C5 | 178.9° | 179.9° |
| N9 | C4 | N3 | H3N1 | 141.4° | 2.3° |
| N9 | C4 | N3 | H3N2 | 21.4° | 176.0° |
| N9 | C4 | C5 | C6 | 179.1° | 179.9° |
| N9 | C4 | C5 | N7 | 0.8° | 0.1° |
| C4 | N9 | C8 | N7 | 1.0° | 0.0° |
| C4 | N9 | C8 | H8 | 178.9° | 179.9° |
| C8 | N9 | C4 | N3 | 179.8° | 180.0° |
| C8 | N9 | C4 | C5 | 1.1° | 0.0° |
| N9 | C8 | N7 | C5 | 0.6° | 0.0° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| C4 | N3 | H3N1 | H3N2 | 120.0° | 174.1° |
| N3 | C4 | C5 | C6 | 0.1° | 0.0° |
| N3 | C4 | C5 | N7 | 179.8° | 180.0° |
| C4 | C5 | C6 | O6 | 28.1° | 1.1° |
| C5 | C4 | N3 | H3N1 | 37.5° | 177.6° |
| C5 | C4 | N3 | H3N2 | 157.5° | 4.0° |
| C4 | C5 | C6 | N6 | 152.9° | 180.0° |
| C4 | C5 | C6 | N7 | 179.9° | 180.0° |
| C4 | C5 | N7 | C8 | 0.1° | 0.1° |
| O6 | C6 | N6 | C5 | 179.0° | 178.9° |
| O6 | C6 | N6 | C61 | 0.8° | 0.1° |
| O6 | C6 | N6 | H6 | 179.2° | 175.8° |
| O6 | C6 | C5 | N7 | 152.0° | 178.9° |
| C6 | N6 | C61 | H6 | 180.0° | 176.0° |
| C6 | N6 | C61 | C62 | 86.3° | 85.6° |
| C6 | N6 | C61 | C63 | 153.9° | 151.3° |
| C6 | N6 | C61 | H61 | 31.5° | 30.1° |
| N6 | C6 | C5 | N7 | 27.0° | 0.0° |
| C5 | C6 | N6 | C61 | 179.8° | 178.9° |
| C5 | C6 | N6 | H6 | 0.2° | 3.0° |
| C6 | C5 | N7 | C8 | 179.8° | 179.9° |
| N6 | C61 | C62 | C63 | 116.1° | 123.6° |
| N6 | C61 | C62 | H61 | 121.4° | 115.1° |
| N6 | C61 | C63 | H61 | 121.2° | 117.8° |
| N6 | C61 | C62 | O65 | 169.3° | 175.1° |
| N6 | C61 | C62 | O66 | 10.9° | 4.6° |
| N6 | C61 | C63 | C64 | 107.1° | 57.9° |
| N6 | C61 | C63 | H631 | 133.2° | 177.1° |
| N6 | C61 | C63 | H632 | 12.9° | 63.5° |
| H6 | N6 | C61 | C62 | 93.7° | 98.4° |
| H6 | N6 | C61 | C63 | 26.1° | 24.7° |
| H6 | N6 | C61 | H61 | 148.5° | 145.9° |
| C62 | C61 | C63 | H61 | 117.8° | 118.4° |
| C61 | C62 | O65 | O66 | 179.8° | 179.7° |
| C62 | C61 | C63 | C64 | 131.9° | 178.4° |
| C62 | C61 | C63 | H631 | 12.2° | 59.2° |
| C62 | C61 | C63 | H632 | 108.1° | 60.3° |
| C61 | C62 | O66 | H66 | 179.7° | 179.7° |
| C63 | C61 | C62 | O65 | 53.2° | 61.3° |
| C63 | C61 | C62 | O66 | 127.1° | 119.0° |
| C61 | C63 | C64 | H631 | 119.7° | 121.1° |
| C61 | C63 | C64 | H632 | 120.0° | 122.3° |
| C61 | C63 | H631 | H632 | 119.8° | 120.5° |
| C61 | C63 | C64 | O67 | 106.7° | 31.0° |
| C61 | C63 | C64 | O68 | 73.6° | 149.0° |
| H61 | C61 | C62 | O65 | 69.3° | 59.9° |
| H61 | C61 | C62 | O66 | 110.4° | 119.8° |
| H61 | C61 | C63 | C64 | 14.1° | 60.0° |
| H61 | C61 | C63 | H631 | 105.6° | 59.2° |
| H61 | C61 | C63 | H632 | 134.1° | 178.7° |
| O65 | C62 | O66 | H66 | 0.0° | 0.0° |
| C64 | C63 | H631 | H632 | 119.8° | 116.6° |
| C63 | C64 | O67 | O68 | 179.7° | 179.9° |
| C63 | C64 | O68 | H68 | 179.7° | 179.9° |
| H631 | C63 | C64 | O67 | 133.6° | 90.1° |
| H631 | C63 | C64 | O68 | 46.1° | 89.9° |
| H632 | C63 | C64 | O67 | 13.3° | 153.3° |
| H632 | C63 | C64 | O68 | 166.4° | 26.7° |
| O67 | C64 | O68 | H68 | 0.0° | 0.0° |
| C5 | N7 | C8 | H8 | 179.4° | 179.9° |
| O2' | C2' | C3' | H2' | 116.4° | 119.4° |
| O2' | C2' | C3' | O3' | 116.3° | 82.7° |
| O2' | C2' | C3' | H3' | 4.7° | 38.6° |
| C3' | C2' | O2' | HA | 116.8° | 99.0° |
| C2' | C3' | O3' | H3' | 124.6° | 122.8° |
| C2' | C3' | O3' | HB | 46.6° | 73.2° |
| H2' | C2' | O2' | HA | 6.9° | 21.9° |
| H2' | C2' | C3' | O3' | 0.1° | 36.7° |
| H2' | C2' | C3' | H3' | 121.1° | 158.0° |
| H3' | C3' | O3' | HB | 171.2° | 49.6° |
