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Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1P | P | sing | 1.61Å | 1.52Å | |
| P | S2P | sing | 2.12Å | 1.97Å | |
| P | O3P | doub | 1.48Å | 1.48Å | |
| P | O2' | sing | 1.61Å | 1.59Å | |
| O2' | C2' | sing | 1.43Å | 1.39Å | |
| C2' | C3' | sing | 1.55Å | 1.44Å | |
| C2' | C1' | sing | 1.55Å | 1.50Å | |
| C3' | O3' | sing | 1.43Å | 1.41Å | |
| C3' | C4' | sing | 1.54Å | 1.47Å | |
| C1' | O4' | sing | 1.44Å | 1.39Å | |
| C1' | N9 | sing | 1.47Å | 1.46Å | |
| O4' | C4' | sing | 1.44Å | 1.38Å | |
| C4' | C5' | sing | 1.53Å | 1.50Å | |
| C5' | O5' | sing | 1.43Å | 1.40Å | |
| N9 | C8 | sing | 1.36Å | 1.39Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.36Å | Aromatic |
| N7 | C5 | sing | 1.35Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.44Å | |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| H2 | C2 | sing | 1.08Å | 1.08Å | |
| N1 | C2 | doub | 1.32Å | 1.39Å | Aromatic |
| O1P | H1P | sing | 0.97Å | 0.95Å | |
| S2P | H2P | sing | 1.35Å | 1.30Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| O3' | HA | sing | 0.97Å | 0.95Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| O5' | H5' | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N6 | H61N | sing | 0.97Å | 1.00Å | |
| N6 | H62N | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1P | P | S2P | 105.3° | 109.5° |
| O1P | P | O3P | 105.6° | 109.5° |
| O1P | P | O2' | 113.9° | 109.5° |
| P | O1P | H1P | 109.5° | 114.0° |
| S2P | P | O3P | 104.0° | 109.5° |
| S2P | P | O2' | 113.4° | 109.4° |
| P | S2P | H2P | 102.0° | 103.0° |
| O3P | P | O2' | 113.7° | 109.5° |
| P | O2' | C2' | 120.6° | 123.0° |
| O2' | C2' | C3' | 113.3° | 110.9° |
| O2' | C2' | C1' | 109.2° | 110.9° |
| O2' | C2' | H2' | 111.2° | 110.8° |
| C3' | C2' | C1' | 102.9° | 102.1° |
| C2' | C3' | O3' | 113.6° | 110.5° |
| C2' | C3' | C4' | 104.3° | 104.2° |
| C3' | C2' | H2' | 110.4° | 110.9° |
| C2' | C3' | H3' | 110.9° | 110.5° |
| C2' | C1' | O4' | 105.9° | 103.5° |
| C2' | C1' | N9 | 113.8° | 110.6° |
| C1' | C2' | H2' | 109.5° | 110.9° |
| C2' | C1' | H1' | 107.7° | 110.6° |
| O3' | C3' | C4' | 106.0° | 110.5° |
| O3' | C3' | H3' | 111.3° | 110.4° |
| C3' | O3' | HA | 109.5° | 113.9° |
| C3' | C4' | O4' | 109.8° | 107.3° |
| C3' | C4' | C5' | 108.1° | 109.8° |
| C4' | C3' | H3' | 110.4° | 110.6° |
| C3' | C4' | H4' | 109.2° | 109.8° |
| O4' | C1' | N9 | 111.6° | 110.6° |
| C1' | O4' | C4' | 107.5° | 107.0° |
| O4' | C1' | H1' | 109.3° | 110.6° |
| C1' | N9 | C8 | 127.7° | 126.3° |
| C1' | N9 | C4 | 124.0° | 126.3° |
| N9 | C1' | H1' | 108.4° | 110.7° |
| O4' | C4' | C5' | 110.5° | 109.9° |
| O4' | C4' | H4' | 110.5° | 109.9° |
| C4' | C5' | O5' | 109.6° | 109.5° |
| C5' | C4' | H4' | 108.7° | 110.0° |
| C4' | C5' | H5'1 | 109.5° | 109.5° |
| C4' | C5' | H5'2 | 109.5° | 109.5° |
| O5' | C5' | H5'1 | 109.4° | 109.4° |
| O5' | C5' | H5'2 | 109.4° | 109.5° |
| C5' | O5' | H5' | 109.5° | 114.0° |
| C8 | N9 | C4 | 108.2° | 107.5° |
| N9 | C8 | N7 | 108.3° | 110.0° |
| N9 | C8 | H8 | 125.8° | 125.0° |
| N9 | C4 | C5 | 106.7° | 106.0° |
| N9 | C4 | N3 | 133.1° | 134.9° |
| C8 | N7 | C5 | 108.2° | 109.4° |
| N7 | C8 | H8 | 125.9° | 125.0° |
| N7 | C5 | C6 | 131.8° | 134.7° |
| N7 | C5 | C4 | 108.6° | 107.1° |
| C6 | C5 | C4 | 119.6° | 118.2° |
| C5 | C6 | N6 | 120.0° | 120.8° |
| C5 | C6 | N1 | 120.0° | 118.5° |
| C5 | C4 | N3 | 120.2° | 119.1° |
| N6 | C6 | N1 | 120.0° | 120.8° |
| C6 | N6 | H61N | 109.5° | 120.0° |
| C6 | N6 | H62N | 109.4° | 120.0° |
| C6 | N1 | C2 | 119.6° | 121.2° |
| C4 | N3 | C2 | 120.5° | 120.6° |
| N3 | C2 | H2 | 120.0° | 118.8° |
| N3 | C2 | N1 | 120.0° | 122.4° |
| H2 | C2 | N1 | 120.0° | 118.8° |
| H5'1 | C5' | H5'2 | 109.4° | 109.4° |
| H61N | N6 | H62N | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1P | P | S2P | O3P | 110.8° | 120.0° |
| O1P | P | S2P | O2' | 125.2° | 120.0° |
| O1P | P | O3P | O2' | 125.6° | 120.0° |
| O1P | P | O2' | C2' | 72.9° | 175.0° |
| O1P | P | S2P | H2P | 110.8° | 60.0° |
| S2P | P | O3P | O2' | 123.8° | 120.0° |
| S2P | P | O2' | C2' | 47.6° | 65.0° |
| S2P | P | O1P | H1P | 109.7° | 60.0° |
| O3P | P | O2' | C2' | 166.1° | 55.0° |
| O3P | P | O1P | H1P | 0.0° | 180.0° |
| O3P | P | S2P | H2P | 0.0° | 60.0° |
| P | O2' | C2' | C3' | 50.9° | 121.5° |
| P | O2' | C2' | C1' | 165.0° | 125.8° |
| O2' | P | O1P | H1P | 125.4° | 60.0° |
| O2' | P | S2P | H2P | 124.0° | 180.0° |
| P | O2' | C2' | H2' | 74.1° | 2.1° |
| O2' | C2' | C3' | C1' | 117.8° | 118.2° |
| O2' | C2' | C3' | H2' | 125.5° | 123.6° |
| O2' | C2' | C1' | H2' | 121.9° | 123.6° |
| O2' | C2' | C3' | O3' | 28.7° | 20.4° |
| O2' | C2' | C3' | C4' | 143.6° | 139.1° |
| O2' | C2' | C1' | O4' | 152.1° | 155.2° |
| O2' | C2' | C1' | N9 | 84.9° | 86.3° |
| O2' | C2' | C3' | H3' | 97.5° | 102.1° |
| O2' | C2' | C1' | H1' | 35.3° | 36.7° |
| C3' | C2' | C1' | H2' | 117.4° | 118.2° |
| C2' | C3' | O3' | C4' | 114.0° | 114.7° |
| C2' | C3' | O3' | H3' | 126.0° | 122.5° |
| C2' | C3' | C4' | H3' | 119.2° | 118.7° |
| C3' | C2' | C1' | O4' | 31.5° | 37.0° |
| C3' | C2' | C1' | N9 | 154.5° | 155.5° |
| C2' | C3' | C4' | O4' | 12.5° | 2.0° |
| C2' | C3' | C4' | C5' | 108.1° | 121.5° |
| C3' | C2' | C1' | H1' | 85.3° | 81.5° |
| C2' | C3' | O3' | HA | 180.0° | 180.0° |
| C2' | C3' | C4' | H4' | 133.8° | 117.4° |
| C1' | C2' | C3' | O3' | 89.1° | 97.8° |
| C1' | C2' | C3' | C4' | 25.8° | 20.9° |
| C2' | C1' | O4' | N9 | 124.4° | 118.5° |
| C2' | C1' | O4' | H1' | 115.8° | 118.5° |
| C2' | C1' | N9 | H1' | 119.8° | 123.0° |
| C2' | C1' | O4' | C4' | 24.2° | 40.0° |
| C2' | C1' | N9 | C8 | 113.2° | 94.9° |
| C2' | C1' | N9 | C4 | 68.2° | 84.7° |
| C1' | C2' | C3' | H3' | 144.7° | 139.7° |
| O3' | C3' | C4' | H3' | 120.6° | 122.6° |
| O3' | C3' | C4' | O4' | 107.7° | 120.7° |
| O3' | C3' | C4' | C5' | 131.7° | 119.9° |
| O3' | C3' | C2' | H2' | 154.1° | 144.0° |
| O3' | C3' | C4' | H4' | 13.6° | 1.2° |
| C3' | C4' | O4' | C1' | 7.8° | 26.5° |
| C3' | C4' | O4' | C5' | 119.1° | 119.4° |
| C3' | C4' | O4' | H4' | 120.5° | 119.4° |
| C3' | C4' | C5' | H4' | 118.4° | 121.0° |
| C3' | C4' | C5' | O5' | 72.7° | 175.0° |
| C4' | C3' | C2' | H2' | 90.9° | 97.3° |
| C4' | C3' | O3' | HA | 66.0° | 65.3° |
| C3' | C4' | C5' | H5'1 | 167.3° | 55.0° |
| C3' | C4' | C5' | H5'2 | 47.3° | 65.1° |
| O4' | C1' | N9 | H1' | 120.4° | 122.9° |
| C1' | O4' | C4' | C5' | 126.9° | 145.9° |
| O4' | C1' | N9 | C8 | 127.0° | 19.1° |
| O4' | C1' | N9 | C4 | 51.6° | 161.2° |
| O4' | C1' | C2' | H2' | 85.9° | 81.2° |
| C1' | O4' | C4' | H4' | 112.7° | 92.9° |
| N9 | C1' | O4' | C4' | 148.6° | 158.6° |
| C1' | N9 | C8 | C4 | 178.8° | 179.7° |
| C1' | N9 | C8 | N7 | 179.3° | 180.0° |
| C1' | N9 | C4 | C5 | 179.2° | 179.9° |
| C1' | N9 | C4 | N3 | 0.9° | 0.0° |
| N9 | C1' | C2' | H2' | 37.1° | 37.3° |
| C1' | N9 | C8 | H8 | 0.7° | 0.0° |
| O4' | C4' | C5' | H4' | 121.4° | 121.1° |
| O4' | C4' | C5' | O5' | 47.5° | 67.2° |
| O4' | C4' | C3' | H3' | 131.7° | 116.7° |
| C4' | O4' | C1' | H1' | 91.5° | 78.5° |
| O4' | C4' | C5' | H5'1 | 72.6° | 172.8° |
| O4' | C4' | C5' | H5'2 | 167.5° | 52.8° |
| C4' | C5' | O5' | H5'1 | 120.0° | 120.0° |
| C4' | C5' | O5' | H5'2 | 120.0° | 120.0° |
| C5' | C4' | C3' | H3' | 11.1° | 2.8° |
| C4' | C5' | H5'1 | H5'2 | 120.0° | 120.1° |
| C4' | C5' | O5' | H5' | 180.0° | 180.0° |
| O5' | C5' | C4' | H4' | 168.9° | 54.0° |
| O5' | C5' | H5'1 | H5'2 | 119.9° | 119.9° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.4° | 0.0° |
| C8 | N9 | C4 | C5 | 0.4° | 0.4° |
| C8 | N9 | C4 | N3 | 179.8° | 179.7° |
| C8 | N9 | C1' | H1' | 6.6° | 142.1° |
| C4 | N9 | C8 | N7 | 0.5° | 0.3° |
| N9 | C4 | C5 | N7 | 0.2° | 0.4° |
| N9 | C4 | C5 | C6 | 180.0° | 179.8° |
| N9 | C4 | C5 | N3 | 179.9° | 179.9° |
| N9 | C4 | N3 | C2 | 179.7° | 180.0° |
| C4 | N9 | C1' | H1' | 172.0° | 38.3° |
| C4 | N9 | C8 | H8 | 179.5° | 179.7° |
| C8 | N7 | C5 | C6 | 179.7° | 180.0° |
| C8 | N7 | C5 | C4 | 0.1° | 0.3° |
| N7 | C5 | C6 | C4 | 179.8° | 179.7° |
| N7 | C5 | C6 | N6 | 0.1° | 0.0° |
| N7 | C5 | C6 | N1 | 179.9° | 180.0° |
| N7 | C5 | C4 | N3 | 179.9° | 179.7° |
| C5 | N7 | C8 | H8 | 179.6° | 180.0° |
| C5 | C6 | N6 | N1 | 179.9° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.1° |
| C5 | C6 | N1 | C2 | 0.2° | 0.9° |
| C5 | C6 | N6 | H61N | 179.9° | 0.0° |
| C5 | C6 | N6 | H62N | 59.9° | 180.0° |
| C4 | C5 | C6 | N6 | 179.9° | 179.7° |
| C4 | C5 | C6 | N1 | 0.3° | 0.3° |
| C5 | C4 | N3 | C2 | 0.1° | 0.1° |
| N6 | C6 | N1 | C2 | 179.9° | 179.1° |
| C6 | N6 | H61N | H62N | 120.0° | 179.9° |
| C6 | N1 | C2 | N3 | 0.0° | 1.2° |
| C6 | N1 | C2 | H2 | 180.0° | 179.6° |
| N1 | C6 | N6 | H61N | 0.0° | 179.9° |
| N1 | C6 | N6 | H62N | 120.0° | 0.0° |
| C4 | N3 | C2 | H2 | 179.8° | 180.0° |
| C4 | N3 | C2 | N1 | 0.2° | 0.8° |
| N3 | C2 | H2 | N1 | 180.0° | 179.2° |
| H2' | C2' | C3' | H3' | 28.0° | 21.5° |
| H2' | C2' | C1' | H1' | 157.3° | 160.3° |
| H3' | C3' | O3' | HA | 54.1° | 57.4° |
| H3' | C3' | C4' | H4' | 107.0° | 123.9° |
| H4' | C4' | C5' | H5'1 | 48.8° | 66.0° |
| H4' | C4' | C5' | H5'2 | 71.1° | 174.0° |
| H5'1 | C5' | O5' | H5' | 60.0° | 60.0° |
| H5'2 | C5' | O5' | H5' | 60.0° | 59.9° |
