MRG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP1 | doub | 1.50Å | 1.50Å | |
| P | OP2 | sing | 1.62Å | 1.52Å | |
| P | O5' | sing | 1.62Å | 1.60Å | |
| P | OP3 | sing | 1.62Å | 151.65Å | |
| OP2 | HOP2 | sing | 0.98Å | 0.95Å | |
| O5' | C5' | sing | 1.42Å | 1.42Å | |
| N9 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| N9 | C8 | sing | 1.38Å | 1.32Å | Aromatic |
| N9 | C1' | sing | 1.46Å | 1.48Å | |
| C4 | N3 | sing | 1.35Å | 1.31Å | |
| C4 | C5 | doub | 1.37Å | 1.33Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.27Å | |
| C2 | N1 | sing | 1.41Å | 1.40Å | |
| C2 | N2 | sing | 1.37Å | 1.45Å | |
| N1 | C6 | sing | 1.40Å | 1.42Å | |
| N1 | H1 | sing | 1.02Å | 1.02Å | |
| C6 | O6 | doub | 1.22Å | 1.25Å | |
| C6 | C5 | sing | 1.44Å | 1.41Å | |
| C5 | N7 | sing | 1.36Å | 1.40Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.25Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N2 | C21 | sing | 1.43Å | 1.39Å | |
| N2 | H21 | sing | 0.99Å | 1.02Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.10Å | 1.11Å | |
| C22 | C23 | sing | 1.53Å | 1.52Å | |
| C22 | H221 | sing | 1.10Å | 1.12Å | |
| C22 | H222 | sing | 1.10Å | 1.12Å | |
| C23 | S24 | sing | 1.82Å | 1.79Å | |
| C23 | H231 | sing | 1.09Å | 1.12Å | |
| C23 | H232 | sing | 1.09Å | 1.11Å | |
| S24 | H24 | sing | 1.34Å | 0.95Å | |
| C2' | C1' | sing | 1.52Å | 1.52Å | |
| C2' | C3' | sing | 1.51Å | 1.49Å | |
| C2' | H2' | sing | 1.10Å | 1.11Å | |
| C2' | H2'' | sing | 1.09Å | 1.12Å | |
| C5' | C4' | sing | 1.52Å | 1.46Å | |
| C5' | H5' | sing | 1.09Å | 1.11Å | |
| C5' | H5'' | sing | 1.09Å | 1.11Å | |
| C4' | O4' | sing | 1.44Å | 1.47Å | |
| C4' | C3' | sing | 1.53Å | 1.51Å | |
| C4' | H4' | sing | 1.10Å | 1.11Å | |
| O4' | C1' | sing | 1.44Å | 1.45Å | |
| C1' | H1' | sing | 1.10Å | 1.11Å | |
| C3' | O3' | sing | 1.43Å | 1.45Å | |
| C3' | H3' | sing | 1.09Å | 1.12Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP2 | 120.1° | 115.3° |
| OP1 | P | O5' | 110.3° | 115.0° |
| OP1 | P | OP3 | 124.7° | 115.0° |
| OP2 | P | O5' | 111.6° | 103.7° |
| OP2 | P | OP3 | 38.0° | 103.3° |
| P | OP2 | HOP2 | 120.1° | 118.9° |
| O5' | P | OP3 | 124.9° | 102.9° |
| P | O5' | C5' | 117.6° | 118.5° |
| P | OP3 | HOP3 | 124.6° | 118.9° |
| O5' | C5' | C4' | 115.7° | 108.7° |
| O5' | C5' | H5' | 109.9° | 109.2° |
| O5' | C5' | H5'' | 109.9° | 109.2° |
| C4 | N9 | C8 | 104.9° | 106.5° |
| C4 | N9 | C1' | 128.4° | 127.4° |
| N9 | C4 | N3 | 120.2° | 126.0° |
| N9 | C4 | C5 | 106.1° | 105.0° |
| C8 | N9 | C1' | 126.2° | 126.1° |
| N9 | C8 | N7 | 115.4° | 112.5° |
| N9 | C8 | H8 | 124.8° | 121.9° |
| N9 | C1' | C2' | 120.2° | 114.3° |
| N9 | C1' | O4' | 112.9° | 110.0° |
| N9 | C1' | H1' | 97.1° | 105.9° |
| N3 | C4 | C5 | 133.3° | 129.1° |
| C4 | N3 | C2 | 110.8° | 113.0° |
| C4 | C5 | C6 | 117.6° | 119.2° |
| C4 | C5 | N7 | 109.5° | 112.1° |
| N3 | C2 | N1 | 124.6° | 122.6° |
| N3 | C2 | N2 | 119.2° | 122.0° |
| N1 | C2 | N2 | 116.2° | 115.3° |
| C2 | N1 | C6 | 122.8° | 125.3° |
| C2 | N1 | H1 | 118.0° | 117.4° |
| C2 | N2 | C21 | 122.8° | 120.5° |
| C2 | N2 | H21 | 107.4° | 116.5° |
| C6 | N1 | H1 | 119.2° | 117.4° |
| N1 | C6 | O6 | 123.3° | 125.4° |
| N1 | C6 | C5 | 110.3° | 110.8° |
| O6 | C6 | C5 | 126.4° | 123.8° |
| C6 | C5 | N7 | 132.8° | 128.7° |
| C5 | N7 | C8 | 103.3° | 103.9° |
| N7 | C8 | H8 | 119.8° | 125.6° |
| C21 | N2 | H21 | 107.5° | 123.0° |
| N2 | C21 | C22 | 106.3° | 112.9° |
| N2 | C21 | H211 | 113.4° | 107.8° |
| N2 | C21 | H212 | 113.4° | 106.8° |
| C22 | C21 | H211 | 113.4° | 111.4° |
| C22 | C21 | H212 | 113.4° | 109.6° |
| C21 | C22 | C23 | 96.9° | 112.4° |
| C21 | C22 | H221 | 117.1° | 109.4° |
| C21 | C22 | H222 | 117.1° | 108.0° |
| H211 | C21 | H212 | 97.1° | 108.2° |
| C23 | C22 | H221 | 117.1° | 110.2° |
| C23 | C22 | H222 | 117.1° | 109.4° |
| C22 | C23 | S24 | 136.0° | 110.6° |
| C22 | C23 | H231 | 103.1° | 111.2° |
| C22 | C23 | H232 | 103.1° | 110.6° |
| H221 | C22 | H222 | 93.2° | 107.3° |
| S24 | C23 | H231 | 103.2° | 108.0° |
| S24 | C23 | H232 | 103.2° | 108.3° |
| C23 | S24 | H24 | 136.0° | 96.0° |
| H231 | C23 | H232 | 105.4° | 108.1° |
| C1' | C2' | C3' | 108.0° | 101.6° |
| C1' | C2' | H2' | 112.8° | 110.5° |
| C1' | C2' | H2'' | 112.7° | 111.7° |
| C2' | C1' | O4' | 103.7° | 106.7° |
| C2' | C1' | H1' | 107.7° | 111.7° |
| C3' | C2' | H2' | 112.8° | 110.1° |
| C3' | C2' | H2'' | 112.8° | 114.2° |
| C2' | C3' | C4' | 97.6° | 103.2° |
| C2' | C3' | O3' | 109.4° | 108.4° |
| C2' | C3' | H3' | 117.6° | 113.8° |
| H2' | C2' | H2'' | 97.7° | 108.7° |
| C4' | C5' | H5' | 110.0° | 110.1° |
| C4' | C5' | H5'' | 110.0° | 110.1° |
| C5' | C4' | O4' | 109.5° | 108.1° |
| C5' | C4' | C3' | 119.8° | 112.7° |
| C5' | C4' | H4' | 102.3° | 109.4° |
| H5' | C5' | H5'' | 100.3° | 109.6° |
| O4' | C4' | C3' | 110.7° | 106.8° |
| O4' | C4' | H4' | 113.2° | 107.8° |
| C4' | O4' | C1' | 106.7° | 108.8° |
| C3' | C4' | H4' | 100.8° | 112.0° |
| C4' | C3' | O3' | 111.5° | 109.6° |
| C4' | C3' | H3' | 115.7° | 113.9° |
| O4' | C1' | H1' | 115.8° | 108.1° |
| O3' | C3' | H3' | 105.1° | 107.8° |
| C3' | O3' | HO3' | 109.3° | 106.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP2 | O5' | 131.4° | 126.6° |
| OP1 | P | OP2 | OP3 | 109.0° | 126.3° |
| OP1 | P | O5' | OP3 | 177.0° | 125.8° |
| OP1 | P | OP2 | HOP2 | 180.0° | 48.8° |
| OP1 | P | O5' | C5' | 24.0° | 179.9° |
| OP1 | P | OP3 | HOP3 | 180.0° | 48.0° |
| OP2 | P | O5' | OP3 | 40.8° | 107.4° |
| OP2 | P | O5' | C5' | 112.2° | 53.2° |
| OP2 | P | OP3 | HOP3 | 84.0° | 78.5° |
| O5' | P | OP2 | HOP2 | 48.6° | 175.4° |
| P | O5' | C5' | C4' | 145.4° | 180.0° |
| P | O5' | C5' | H5' | 20.1° | 59.9° |
| P | O5' | C5' | H5'' | 89.3° | 59.8° |
| O5' | P | OP3 | HOP3 | 3.4° | 173.8° |
| OP3 | P | OP2 | HOP2 | 71.0° | 77.5° |
| OP3 | P | O5' | C5' | 153.0° | 54.2° |
| O5' | C5' | C4' | H5' | 125.3° | 119.5° |
| O5' | C5' | C4' | H5'' | 125.2° | 119.6° |
| O5' | C5' | H5' | H5'' | 115.7° | 119.5° |
| O5' | C5' | C4' | O4' | 49.6° | 61.8° |
| O5' | C5' | C4' | C3' | 79.9° | 179.5° |
| O5' | C5' | C4' | H4' | 169.9° | 55.3° |
| C4 | N9 | C8 | C1' | 171.9° | 180.0° |
| N9 | C4 | N3 | C5 | 172.3° | 179.9° |
| N9 | C4 | N3 | C2 | 175.8° | 180.0° |
| N9 | C4 | C5 | C6 | 174.1° | 180.0° |
| N9 | C4 | C5 | N7 | 4.3° | 0.0° |
| C4 | N9 | C8 | N7 | 6.9° | 0.0° |
| C4 | N9 | C8 | H8 | 173.1° | 180.0° |
| C4 | N9 | C1' | C2' | 120.3° | 93.5° |
| C4 | N9 | C1' | O4' | 116.8° | 146.5° |
| C4 | N9 | C1' | H1' | 5.0° | 30.0° |
| C8 | N9 | C4 | N3 | 173.2° | 179.9° |
| C8 | N9 | C4 | C5 | 1.0° | 0.0° |
| N9 | C8 | N7 | C5 | 9.3° | 0.0° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| C8 | N9 | C1' | C2' | 69.8° | 86.6° |
| C8 | N9 | C1' | O4' | 53.1° | 33.4° |
| C8 | N9 | C1' | H1' | 175.0° | 150.0° |
| C1' | N9 | C4 | N3 | 15.2° | 0.1° |
| C1' | N9 | C4 | C5 | 170.6° | 180.0° |
| C1' | N9 | C8 | N7 | 164.9° | 180.0° |
| C1' | N9 | C8 | H8 | 15.0° | 0.0° |
| N9 | C1' | C2' | O4' | 127.3° | 121.8° |
| N9 | C1' | C2' | H1' | 109.6° | 120.2° |
| N9 | C1' | C2' | C3' | 95.4° | 154.6° |
| N9 | C1' | C2' | H2' | 139.3° | 37.8° |
| N9 | C1' | C2' | H2'' | 29.8° | 83.3° |
| N9 | C1' | O4' | C4' | 119.6° | 141.8° |
| N9 | C1' | O4' | H1' | 110.6° | 115.2° |
| C4 | N3 | C2 | N1 | 0.8° | 0.0° |
| C4 | N3 | C2 | N2 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.9° | 0.1° |
| N3 | C4 | C5 | N7 | 177.4° | 179.9° |
| C5 | C4 | N3 | C2 | 3.4° | 0.1° |
| C4 | C5 | C6 | N1 | 5.1° | 0.0° |
| C4 | C5 | C6 | O6 | 172.8° | 179.9° |
| C4 | C5 | C6 | N7 | 177.9° | 180.0° |
| C4 | C5 | N7 | C8 | 8.1° | 0.0° |
| N3 | C2 | N1 | N2 | 179.4° | 180.0° |
| N3 | C2 | N1 | C6 | 7.3° | 0.0° |
| N3 | C2 | N1 | H1 | 172.7° | 180.0° |
| N3 | C2 | N2 | C21 | 8.6° | 0.0° |
| N3 | C2 | N2 | H21 | 116.7° | 179.9° |
| C2 | N1 | C6 | H1 | 180.0° | 180.0° |
| C2 | N1 | C6 | O6 | 169.1° | 180.0° |
| C2 | N1 | C6 | C5 | 8.8° | 0.0° |
| N1 | C2 | N2 | C21 | 170.8° | 180.0° |
| N1 | C2 | N2 | H21 | 63.8° | 0.1° |
| N2 | C2 | N1 | C6 | 173.3° | 180.0° |
| N2 | C2 | N1 | H1 | 6.7° | 0.0° |
| C2 | N2 | C21 | H21 | 125.3° | 179.9° |
| C2 | N2 | C21 | C22 | 81.7° | 176.6° |
| C2 | N2 | C21 | H211 | 153.1° | 60.0° |
| C2 | N2 | C21 | H212 | 43.6° | 56.0° |
| N1 | C6 | O6 | C5 | 177.6° | 179.9° |
| N1 | C6 | C5 | N7 | 177.0° | 180.0° |
| H1 | N1 | C6 | O6 | 10.9° | 0.0° |
| H1 | N1 | C6 | C5 | 171.2° | 180.0° |
| O6 | C6 | C5 | N7 | 5.1° | 0.1° |
| C6 | C5 | N7 | C8 | 169.9° | 180.0° |
| C5 | N7 | C8 | H8 | 170.8° | 180.0° |
| N2 | C21 | C22 | H211 | 125.2° | 121.4° |
| N2 | C21 | C22 | H212 | 125.2° | 118.9° |
| N2 | C21 | H211 | H212 | 119.3° | 115.1° |
| N2 | C21 | C22 | C23 | 167.6° | 61.4° |
| N2 | C21 | C22 | H221 | 42.3° | 61.3° |
| N2 | C21 | C22 | H222 | 67.1° | 177.8° |
| H21 | N2 | C21 | C22 | 153.1° | 3.5° |
| H21 | N2 | C21 | H211 | 27.8° | 119.9° |
| H21 | N2 | C21 | H212 | 81.7° | 124.0° |
| C22 | C21 | H211 | H212 | 119.4° | 120.5° |
| C21 | C22 | C23 | H221 | 125.3° | 122.3° |
| C21 | C22 | C23 | H222 | 125.3° | 119.9° |
| C21 | C22 | H221 | H222 | 122.7° | 116.9° |
| C21 | C22 | C23 | S24 | 116.7° | 180.0° |
| C21 | C22 | C23 | H231 | 118.0° | 60.0° |
| C21 | C22 | C23 | H232 | 8.5° | 60.1° |
| H211 | C21 | C22 | C23 | 67.2° | 60.0° |
| H211 | C21 | C22 | H221 | 167.5° | 177.2° |
| H211 | C21 | C22 | H222 | 58.1° | 60.7° |
| H212 | C21 | C22 | C23 | 42.4° | 179.7° |
| H212 | C21 | C22 | H221 | 83.0° | 57.6° |
| H212 | C21 | C22 | H222 | 167.7° | 59.0° |
| C23 | C22 | H221 | H222 | 122.8° | 119.0° |
| C22 | C23 | S24 | H231 | 125.3° | 121.9° |
| C22 | C23 | S24 | H232 | 125.2° | 121.3° |
| C22 | C23 | H231 | H232 | 107.7° | 121.6° |
| C22 | C23 | S24 | H24 | 180.0° | 31.7° |
| H221 | C22 | C23 | S24 | 8.5° | 57.7° |
| H221 | C22 | C23 | H231 | 116.8° | 62.3° |
| H221 | C22 | C23 | H232 | 133.8° | 177.6° |
| H222 | C22 | C23 | S24 | 118.0° | 60.1° |
| H222 | C22 | C23 | H231 | 7.3° | 180.0° |
| H222 | C22 | C23 | H232 | 116.8° | 59.9° |
| S24 | C23 | H231 | H232 | 107.9° | 116.9° |
| H231 | C23 | S24 | H24 | 54.7° | 153.6° |
| H232 | C23 | S24 | H24 | 54.8° | 89.6° |
| C1' | C2' | C3' | H2' | 125.3° | 117.1° |
| C1' | C2' | C3' | H2'' | 125.2° | 120.4° |
| C1' | C2' | H2' | H2'' | 118.6° | 122.9° |
| C2' | C1' | O4' | C4' | 12.1° | 17.3° |
| C1' | C2' | C3' | C4' | 36.2° | 34.8° |
| C2' | C1' | O4' | H1' | 117.7° | 120.3° |
| C1' | C2' | C3' | O3' | 152.2° | 81.3° |
| C1' | C2' | C3' | H3' | 88.1° | 158.7° |
| C3' | C2' | H2' | H2'' | 118.7° | 125.7° |
| C2' | C3' | C4' | C5' | 157.8° | 92.6° |
| C2' | C3' | C4' | O4' | 28.9° | 25.9° |
| C2' | C3' | C4' | O3' | 114.3° | 115.3° |
| C2' | C3' | C4' | H3' | 125.6° | 123.8° |
| C2' | C3' | C4' | H4' | 91.2° | 143.6° |
| C3' | C2' | C1' | O4' | 31.8° | 32.8° |
| C3' | C2' | C1' | H1' | 155.0° | 85.2° |
| C2' | C3' | O3' | H3' | 127.1° | 123.6° |
| C2' | C3' | O3' | HO3' | 180.0° | 65.3° |
| H2' | C2' | C3' | C4' | 89.1° | 82.3° |
| H2' | C2' | C1' | O4' | 93.5° | 84.0° |
| H2' | C2' | C1' | H1' | 29.7° | 158.0° |
| H2' | C2' | C3' | O3' | 26.9° | 161.6° |
| H2' | C2' | C3' | H3' | 146.7° | 41.6° |
| H2'' | C2' | C3' | C4' | 161.4° | 155.2° |
| H2'' | C2' | C1' | O4' | 157.1° | 154.9° |
| H2'' | C2' | C1' | H1' | 79.7° | 37.0° |
| H2'' | C2' | C3' | O3' | 82.6° | 39.1° |
| H2'' | C2' | C3' | H3' | 37.2° | 80.9° |
| C4' | C5' | H5' | H5'' | 115.8° | 121.3° |
| C5' | C4' | O4' | C3' | 134.2° | 121.5° |
| C5' | C4' | O4' | H4' | 113.4° | 118.1° |
| C5' | C4' | C3' | H4' | 111.1° | 123.8° |
| C5' | C4' | O4' | C1' | 145.2° | 116.0° |
| C5' | C4' | C3' | O3' | 87.9° | 152.1° |
| C5' | C4' | C3' | H3' | 32.2° | 31.2° |
| H5' | C5' | C4' | O4' | 174.8° | 57.7° |
| H5' | C5' | C4' | C3' | 45.4° | 60.0° |
| H5' | C5' | C4' | H4' | 64.9° | 174.8° |
| H5'' | C5' | C4' | O4' | 75.6° | 178.6° |
| H5'' | C5' | C4' | C3' | 154.9° | 60.9° |
| H5'' | C5' | C4' | H4' | 44.7° | 64.3° |
| O4' | C4' | C3' | H4' | 120.1° | 117.7° |
| C4' | O4' | C1' | H1' | 129.8° | 103.0° |
| O4' | C4' | C3' | O3' | 143.2° | 89.4° |
| O4' | C4' | C3' | H3' | 96.7° | 149.7° |
| C3' | C4' | O4' | C1' | 11.0° | 5.5° |
| C4' | C3' | O3' | H3' | 126.1° | 124.5° |
| C4' | C3' | O3' | HO3' | 73.2° | 46.6° |
| H4' | C4' | O4' | C1' | 101.3° | 125.9° |
| H4' | C4' | C3' | O3' | 23.2° | 28.3° |
| H4' | C4' | C3' | H3' | 143.2° | 92.5° |
| H3' | C3' | O3' | HO3' | 52.9° | 171.1° |
