KAG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP3 | P | sing | 1.62Å | 1.61Å | |
| OP1 | P | sing | 1.62Å | 1.48Å | |
| P | OP2 | doub | 1.50Å | 1.48Å | |
| P | O5' | sing | 1.62Å | 1.61Å | |
| O5' | C5' | sing | 1.42Å | 1.42Å | |
| C5' | C4' | sing | 1.52Å | 1.54Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'' | sing | 1.09Å | 1.10Å | |
| C4' | O4' | sing | 1.44Å | 1.43Å | |
| C4' | C3' | sing | 1.53Å | 1.53Å | |
| C4' | H4' | sing | 1.10Å | 1.10Å | |
| O4' | C1' | sing | 1.44Å | 1.42Å | |
| C3' | O3' | sing | 1.43Å | 1.42Å | |
| C3' | C2' | sing | 1.51Å | 1.53Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| C2' | C1' | sing | 1.52Å | 1.53Å | |
| C2' | H2'' | sing | 1.10Å | 1.10Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C1' | N9 | sing | 1.46Å | 1.49Å | |
| C1' | H1' | sing | 1.10Å | 1.10Å | |
| N9 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| N9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.37Å | |
| C4 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.34Å | |
| C8 | N7 | doub | 1.32Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.44Å | 1.44Å | |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.40Å | 1.38Å | |
| N1 | C2 | sing | 1.41Å | 1.36Å | |
| N1 | H1 | sing | 1.02Å | 1.00Å | |
| C2 | N2 | sing | 1.37Å | 1.32Å | |
| N2 | C1A | sing | 1.43Å | 1.46Å | |
| N2 | H2 | sing | 0.99Å | 1.00Å | |
| C1A | C1M | sing | 1.52Å | 1.53Å | |
| C1A | C2B | sing | 1.53Å | 1.53Å | |
| C1A | H1A | sing | 1.10Å | 1.10Å | |
| C1M | H1M | sing | 1.10Å | 1.10Å | |
| C1M | H2M | sing | 1.10Å | 1.10Å | |
| C1M | H3M | sing | 1.09Å | 1.10Å | |
| C2B | C3G | sing | 1.51Å | 1.52Å | |
| C2B | H2B | sing | 1.10Å | 1.10Å | |
| C2B | H1B | sing | 1.10Å | 1.10Å | |
| C3G | O2G | doub | 1.23Å | 1.23Å | |
| C3G | H3G | sing | 1.10Å | 1.08Å | |
| HO1 | OP3 | sing | 0.98Å | 0.95Å | |
| HO2 | OP1 | sing | 0.98Å | 0.95Å | |
| HO3 | O3' | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP3 | P | OP1 | 108.8° | 103.3° |
| OP3 | P | OP2 | 109.7° | 115.3° |
| OP3 | P | O5' | 100.0° | 103.7° |
| P | OP3 | HO1 | 109.5° | 118.9° |
| OP1 | P | OP2 | 119.3° | 115.0° |
| OP1 | P | O5' | 109.3° | 102.9° |
| P | OP1 | HO2 | 109.5° | 118.9° |
| OP2 | P | O5' | 108.0° | 115.0° |
| P | O5' | C5' | 121.0° | 118.5° |
| O5' | C5' | C4' | 111.0° | 108.7° |
| O5' | C5' | H5' | 108.6° | 109.2° |
| O5' | C5' | H5'' | 109.0° | 109.2° |
| C4' | C5' | H5' | 108.6° | 110.1° |
| C4' | C5' | H5'' | 108.9° | 110.1° |
| C5' | C4' | O4' | 110.0° | 108.1° |
| C5' | C4' | C3' | 110.5° | 112.7° |
| C5' | C4' | H4' | 107.7° | 109.4° |
| H5' | C5' | H5'' | 110.7° | 109.6° |
| O4' | C4' | C3' | 107.2° | 106.8° |
| O4' | C4' | H4' | 111.0° | 107.8° |
| C4' | O4' | C1' | 110.0° | 108.8° |
| C3' | C4' | H4' | 110.5° | 112.0° |
| C4' | C3' | O3' | 109.1° | 109.6° |
| C4' | C3' | C2' | 101.7° | 103.2° |
| C4' | C3' | H3' | 116.2° | 113.9° |
| O4' | C1' | C2' | 106.3° | 106.7° |
| O4' | C1' | N9 | 110.3° | 110.0° |
| O4' | C1' | H1' | 112.3° | 108.1° |
| O3' | C3' | C2' | 113.7° | 108.4° |
| O3' | C3' | H3' | 104.7° | 107.8° |
| C3' | O3' | HO3 | 109.5° | 106.5° |
| C2' | C3' | H3' | 111.7° | 113.8° |
| C3' | C2' | C1' | 102.2° | 101.6° |
| C3' | C2' | H2'' | 112.0° | 110.1° |
| C3' | C2' | H2' | 113.5° | 114.2° |
| C1' | C2' | H2'' | 112.0° | 110.5° |
| C1' | C2' | H2' | 113.5° | 111.7° |
| C2' | C1' | N9 | 113.1° | 114.3° |
| C2' | C1' | H1' | 109.5° | 111.7° |
| H2'' | C2' | H2' | 104.0° | 108.7° |
| N9 | C1' | H1' | 105.5° | 105.9° |
| C1' | N9 | C4 | 126.2° | 127.4° |
| C1' | N9 | C8 | 128.5° | 126.1° |
| C4 | N9 | C8 | 105.3° | 106.5° |
| N9 | C4 | N3 | 126.6° | 126.0° |
| N9 | C4 | C5 | 106.5° | 105.0° |
| N9 | C8 | N7 | 114.4° | 112.5° |
| N9 | C8 | H8 | 122.8° | 121.9° |
| N3 | C4 | C5 | 126.9° | 129.1° |
| C4 | N3 | C2 | 113.6° | 113.0° |
| C4 | C5 | N7 | 110.2° | 112.1° |
| C4 | C5 | C6 | 117.8° | 119.2° |
| N3 | C2 | N1 | 123.5° | 122.6° |
| N3 | C2 | N2 | 121.0° | 122.0° |
| N7 | C8 | H8 | 122.8° | 125.6° |
| C8 | N7 | C5 | 103.5° | 103.9° |
| N7 | C5 | C6 | 131.9° | 128.7° |
| C5 | C6 | O6 | 129.5° | 123.8° |
| C5 | C6 | N1 | 113.7° | 110.8° |
| O6 | C6 | N1 | 116.8° | 125.4° |
| C6 | N1 | C2 | 124.4° | 125.3° |
| C6 | N1 | H1 | 117.8° | 117.4° |
| C2 | N1 | H1 | 117.8° | 117.4° |
| N1 | C2 | N2 | 115.4° | 115.3° |
| C2 | N2 | C1A | 125.3° | 120.5° |
| C2 | N2 | H2 | 117.4° | 116.5° |
| C1A | N2 | H2 | 117.3° | 123.0° |
| N2 | C1A | C1M | 109.7° | 108.6° |
| N2 | C1A | C2B | 109.4° | 110.0° |
| N2 | C1A | H1A | 110.3° | 108.5° |
| C1M | C1A | C2B | 112.2° | 111.0° |
| C1M | C1A | H1A | 107.5° | 108.8° |
| C1A | C1M | H1M | 109.5° | 111.4° |
| C1A | C1M | H2M | 109.5° | 110.8° |
| C1A | C1M | H3M | 109.5° | 111.0° |
| C2B | C1A | H1A | 107.7° | 109.9° |
| C1A | C2B | C3G | 111.5° | 113.6° |
| C1A | C2B | H2B | 108.8° | 111.1° |
| C1A | C2B | H1B | 108.3° | 110.2° |
| H1M | C1M | H2M | 109.4° | 107.4° |
| H1M | C1M | H3M | 109.5° | 108.1° |
| H2M | C1M | H3M | 109.5° | 107.9° |
| C3G | C2B | H2B | 108.8° | 107.4° |
| C3G | C2B | H1B | 108.3° | 106.4° |
| C2B | C3G | O2G | 120.6° | 124.9° |
| C2B | C3G | H3G | 119.7° | 114.8° |
| H2B | C2B | H1B | 111.1° | 107.9° |
| O2G | C3G | H3G | 119.7° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP3 | P | OP1 | OP2 | 126.8° | 126.5° |
| OP3 | P | OP1 | O5' | 108.3° | 107.7° |
| OP3 | P | OP2 | O5' | 108.1° | 120.6° |
| OP3 | P | O5' | C5' | 70.9° | 53.2° |
| OP3 | P | OP1 | HO2 | 58.3° | 78.5° |
| OP1 | P | OP2 | O5' | 125.5° | 119.3° |
| OP1 | P | O5' | C5' | 43.2° | 54.2° |
| OP1 | P | OP3 | HO1 | 146.7° | 77.5° |
| OP2 | P | O5' | C5' | 174.4° | 179.9° |
| OP2 | P | OP3 | HO1 | 14.6° | 48.8° |
| OP2 | P | OP1 | HO2 | 174.9° | 48.0° |
| P | O5' | C5' | C4' | 153.5° | 180.0° |
| P | O5' | C5' | H5' | 87.2° | 59.9° |
| P | O5' | C5' | H5'' | 33.5° | 59.8° |
| O5' | P | OP3 | HO1 | 98.7° | 175.4° |
| O5' | P | OP1 | HO2 | 50.1° | 173.8° |
| O5' | C5' | C4' | H5' | 119.4° | 119.5° |
| O5' | C5' | C4' | H5'' | 120.0° | 119.6° |
| O5' | C5' | H5' | H5'' | 119.6° | 119.5° |
| O5' | C5' | C4' | O4' | 74.7° | 61.8° |
| O5' | C5' | C4' | C3' | 167.1° | 179.5° |
| O5' | C5' | C4' | H4' | 46.4° | 55.3° |
| C4' | C5' | H5' | H5'' | 119.6° | 121.3° |
| C5' | C4' | O4' | C3' | 120.2° | 121.5° |
| C5' | C4' | O4' | H4' | 119.1° | 118.1° |
| C5' | C4' | C3' | H4' | 119.1° | 123.8° |
| C5' | C4' | O4' | C1' | 113.1° | 116.0° |
| C5' | C4' | C3' | O3' | 146.1° | 152.1° |
| C5' | C4' | C3' | C2' | 93.4° | 92.6° |
| C5' | C4' | C3' | H3' | 28.1° | 31.2° |
| H5' | C5' | C4' | O4' | 165.9° | 57.7° |
| H5' | C5' | C4' | C3' | 47.8° | 60.0° |
| H5' | C5' | C4' | H4' | 73.0° | 174.8° |
| H5'' | C5' | C4' | O4' | 45.3° | 178.6° |
| H5'' | C5' | C4' | C3' | 72.9° | 60.9° |
| H5'' | C5' | C4' | H4' | 166.4° | 64.3° |
| O4' | C4' | C3' | H4' | 121.1° | 117.7° |
| O4' | C4' | C3' | O3' | 94.0° | 89.4° |
| O4' | C4' | C3' | C2' | 26.4° | 25.9° |
| O4' | C4' | C3' | H3' | 148.0° | 149.7° |
| C4' | O4' | C1' | C2' | 15.7° | 17.3° |
| C4' | O4' | C1' | N9 | 138.6° | 141.8° |
| C4' | O4' | C1' | H1' | 104.1° | 103.0° |
| C3' | C4' | O4' | C1' | 7.0° | 5.5° |
| C4' | C3' | O3' | C2' | 112.7° | 111.9° |
| C4' | C3' | O3' | H3' | 125.0° | 124.5° |
| C4' | C3' | C2' | H3' | 124.6° | 123.9° |
| C4' | C3' | C2' | C1' | 34.3° | 34.8° |
| C4' | C3' | C2' | H2'' | 85.7° | 82.3° |
| C4' | C3' | C2' | H2' | 157.0° | 155.2° |
| C4' | C3' | O3' | HO3 | 167.1° | 46.6° |
| H4' | C4' | O4' | C1' | 127.8° | 125.9° |
| H4' | C4' | C3' | O3' | 27.0° | 28.3° |
| H4' | C4' | C3' | C2' | 147.5° | 143.6° |
| H4' | C4' | C3' | H3' | 91.0° | 92.5° |
| O4' | C1' | C2' | C3' | 31.7° | 32.8° |
| O4' | C1' | C2' | N9 | 121.1° | 121.8° |
| O4' | C1' | C2' | H1' | 121.6° | 117.9° |
| O4' | C1' | C2' | H2'' | 88.3° | 84.0° |
| O4' | C1' | C2' | H2' | 154.3° | 154.9° |
| O4' | C1' | N9 | H1' | 121.5° | 116.6° |
| O4' | C1' | N9 | C4 | 132.5° | 146.5° |
| O4' | C1' | N9 | C8 | 45.3° | 33.4° |
| O3' | C3' | C2' | H3' | 118.3° | 119.9° |
| O3' | C3' | C2' | C1' | 82.8° | 81.3° |
| O3' | C3' | C2' | H2'' | 157.2° | 161.6° |
| O3' | C3' | C2' | H2' | 39.8° | 39.1° |
| C3' | C2' | C1' | H2'' | 120.0° | 116.8° |
| C3' | C2' | C1' | H2' | 122.6° | 122.1° |
| C3' | C2' | H2'' | H2' | 122.9° | 125.7° |
| C3' | C2' | C1' | N9 | 152.8° | 154.6° |
| C3' | C2' | C1' | H1' | 89.9° | 85.2° |
| C2' | C3' | O3' | HO3 | 80.2° | 65.3° |
| H3' | C3' | C2' | C1' | 158.9° | 158.7° |
| H3' | C3' | C2' | H2'' | 38.9° | 41.6° |
| H3' | C3' | C2' | H2' | 78.4° | 80.9° |
| H3' | C3' | O3' | HO3 | 42.1° | 171.1° |
| C1' | C2' | H2'' | H2' | 122.9° | 122.9° |
| C2' | C1' | N9 | H1' | 119.7° | 123.4° |
| C2' | C1' | N9 | C4 | 108.7° | 93.5° |
| C2' | C1' | N9 | C8 | 73.5° | 86.6° |
| H2'' | C2' | C1' | N9 | 32.8° | 37.8° |
| H2'' | C2' | C1' | H1' | 150.1° | 158.0° |
| H2' | C2' | C1' | N9 | 84.5° | 83.3° |
| H2' | C2' | C1' | H1' | 32.8° | 37.0° |
| C1' | N9 | C4 | C8 | 178.2° | 180.0° |
| C1' | N9 | C4 | N3 | 4.1° | 0.1° |
| C1' | N9 | C4 | C5 | 175.3° | 180.0° |
| C1' | N9 | C8 | N7 | 175.9° | 180.0° |
| C1' | N9 | C8 | H8 | 4.1° | 0.0° |
| H1' | C1' | N9 | C4 | 11.0° | 30.0° |
| H1' | C1' | N9 | C8 | 166.8° | 150.0° |
| N9 | C4 | N3 | C5 | 179.2° | 179.9° |
| N9 | C4 | N3 | C2 | 178.9° | 180.0° |
| C4 | N9 | C8 | N7 | 2.3° | 0.0° |
| C4 | N9 | C8 | H8 | 177.7° | 180.0° |
| N9 | C4 | C5 | N7 | 2.7° | 0.0° |
| N9 | C4 | C5 | C6 | 177.5° | 180.0° |
| C8 | N9 | C4 | N3 | 177.7° | 179.9° |
| C8 | N9 | C4 | C5 | 2.9° | 0.0° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.6° | 0.0° |
| N3 | C4 | C5 | N7 | 177.9° | 179.9° |
| N3 | C4 | C5 | C6 | 1.9° | 0.1° |
| C4 | N3 | C2 | N1 | 1.2° | 0.0° |
| C4 | N3 | C2 | N2 | 176.2° | 180.0° |
| C5 | C4 | N3 | C2 | 0.3° | 0.1° |
| C4 | C5 | N7 | C8 | 1.3° | 0.0° |
| C4 | C5 | N7 | C6 | 179.7° | 180.0° |
| C4 | C5 | C6 | O6 | 178.3° | 179.9° |
| C4 | C5 | C6 | N1 | 1.8° | 0.0° |
| N3 | C2 | N1 | C6 | 1.1° | 0.0° |
| N3 | C2 | N1 | N2 | 177.5° | 180.0° |
| N3 | C2 | N1 | H1 | 178.9° | 180.0° |
| N3 | C2 | N2 | C1A | 9.2° | 0.0° |
| N3 | C2 | N2 | H2 | 170.8° | 180.0° |
| C8 | N7 | C5 | C6 | 178.9° | 180.0° |
| H8 | C8 | N7 | C5 | 179.4° | 180.0° |
| N7 | C5 | C6 | O6 | 2.0° | 0.1° |
| N7 | C5 | C6 | N1 | 177.9° | 180.0° |
| C5 | C6 | O6 | N1 | 179.9° | 179.9° |
| C5 | C6 | N1 | C2 | 0.5° | 0.0° |
| C5 | C6 | N1 | H1 | 179.5° | 180.0° |
| O6 | C6 | N1 | C2 | 179.6° | 180.0° |
| O6 | C6 | N1 | H1 | 0.4° | 0.0° |
| C6 | N1 | C2 | H1 | 180.0° | 180.0° |
| C6 | N1 | C2 | N2 | 176.5° | 180.0° |
| N1 | C2 | N2 | C1A | 168.4° | 180.0° |
| N1 | C2 | N2 | H2 | 11.6° | 0.0° |
| H1 | N1 | C2 | N2 | 3.5° | 0.0° |
| C2 | N2 | C1A | H2 | 180.0° | 180.0° |
| C2 | N2 | C1A | C1M | 89.9° | 78.1° |
| C2 | N2 | C1A | C2B | 146.5° | 160.3° |
| C2 | N2 | C1A | H1A | 28.2° | 40.0° |
| N2 | C1A | C1M | C2B | 121.9° | 121.0° |
| N2 | C1A | C1M | H1A | 119.9° | 117.9° |
| N2 | C1A | C2B | H1A | 119.9° | 119.4° |
| N2 | C1A | C1M | H1M | 72.3° | 61.2° |
| N2 | C1A | C1M | H2M | 47.7° | 58.4° |
| N2 | C1A | C1M | H3M | 167.7° | 178.3° |
| N2 | C1A | C2B | C3G | 176.7° | 59.4° |
| N2 | C1A | C2B | H2B | 63.3° | 61.7° |
| N2 | C1A | C2B | H1B | 57.6° | 178.7° |
| H2 | N2 | C1A | C1M | 90.1° | 101.9° |
| H2 | N2 | C1A | C2B | 33.4° | 19.8° |
| H2 | N2 | C1A | H1A | 151.7° | 140.1° |
| C1M | C1A | C2B | H1A | 118.1° | 120.3° |
| C1A | C1M | H1M | H2M | 120.0° | 121.6° |
| C1A | C1M | H1M | H3M | 120.0° | 122.2° |
| C1A | C1M | H2M | H3M | 120.0° | 121.7° |
| C1M | C1A | C2B | C3G | 61.3° | 179.7° |
| C1M | C1A | C2B | H2B | 58.7° | 58.5° |
| C1M | C1A | C2B | H1B | 179.6° | 61.1° |
| C2B | C1A | C1M | H1M | 49.6° | 59.8° |
| C2B | C1A | C1M | H2M | 169.6° | 179.4° |
| C2B | C1A | C1M | H3M | 70.4° | 60.7° |
| C1A | C2B | C3G | H2B | 120.0° | 123.2° |
| C1A | C2B | C3G | H1B | 119.1° | 121.4° |
| C1A | C2B | H2B | H1B | 119.2° | 120.9° |
| C1A | C2B | C3G | O2G | 121.2° | 3.2° |
| C1A | C2B | C3G | H3G | 58.8° | 176.2° |
| H1A | C1A | C1M | H1M | 167.8° | 179.1° |
| H1A | C1A | C1M | H2M | 72.2° | 59.5° |
| H1A | C1A | C1M | H3M | 47.8° | 60.3° |
| H1A | C1A | C2B | C3G | 56.8° | 60.0° |
| H1A | C1A | C2B | H2B | 176.8° | 178.8° |
| H1A | C1A | C2B | H1B | 62.3° | 59.3° |
| H1M | C1M | H2M | H3M | 120.0° | 116.3° |
| C3G | C2B | H2B | H1B | 119.1° | 114.3° |
| C2B | C3G | O2G | H3G | 180.0° | 179.4° |
| H2B | C2B | C3G | O2G | 1.2° | 120.0° |
| H2B | C2B | C3G | H3G | 178.8° | 60.5° |
| H1B | C2B | C3G | O2G | 119.7° | 124.6° |
| H1B | C2B | C3G | H3G | 60.3° | 54.8° |
