XAL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP1 | doub | 1.48Å | 1.44Å | |
| P | OP2 | sing | 1.61Å | 1.49Å | |
| P | O5' | sing | 1.61Å | 1.62Å | |
| P | OP3 | sing | 1.61Å | 1.42Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.43Å | |
| C5' | C4' | sing | 1.53Å | 1.49Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'' | sing | 1.09Å | 1.10Å | |
| C4' | C6' | sing | 1.50Å | 1.45Å | |
| C4' | C3' | sing | 1.53Å | 1.54Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C6' | C7' | doub | 1.29Å | 1.33Å | |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C7' | C1' | sing | 1.50Å | 1.55Å | |
| C7' | H7' | sing | 1.08Å | 1.08Å | |
| C3' | O3' | sing | 1.43Å | 1.41Å | |
| C3' | C2' | sing | 1.53Å | 1.54Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | C1' | sing | 1.53Å | 1.55Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C2' | H2'' | sing | 1.09Å | 1.10Å | |
| C1' | N9 | sing | 1.46Å | 1.50Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| N9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | sing | 1.35Å | 1.39Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.34Å | |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.00Å | |
| N6 | HN62 | sing | 0.97Å | 1.00Å | |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP2 | 122.0° | 109.5° |
| OP1 | P | O5' | 110.9° | 109.5° |
| OP1 | P | OP3 | 97.7° | 109.5° |
| OP2 | P | O5' | 104.7° | 109.5° |
| OP2 | P | OP3 | 104.7° | 109.5° |
| P | OP2 | HOP2 | 109.5° | 106.8° |
| O5' | P | OP3 | 117.3° | 109.5° |
| P | O5' | C5' | 124.2° | 106.8° |
| P | OP3 | HOP3 | 109.5° | 106.8° |
| O5' | C5' | C4' | 113.4° | 109.5° |
| O5' | C5' | H5' | 107.3° | 109.4° |
| O5' | C5' | H5'' | 108.2° | 109.5° |
| C4' | C5' | H5' | 107.3° | 109.5° |
| C4' | C5' | H5'' | 108.2° | 109.5° |
| C5' | C4' | C6' | 107.3° | 109.3° |
| C5' | C4' | C3' | 113.2° | 109.3° |
| C5' | C4' | H4' | 109.8° | 109.4° |
| H5' | C5' | H5'' | 112.6° | 109.4° |
| C6' | C4' | C3' | 113.1° | 110.1° |
| C6' | C4' | H4' | 109.9° | 109.3° |
| C4' | C6' | C7' | 122.7° | 124.1° |
| C4' | C6' | H6' | 118.7° | 117.9° |
| C3' | C4' | H4' | 103.5° | 109.4° |
| C4' | C3' | O3' | 106.0° | 109.8° |
| C4' | C3' | C2' | 110.4° | 108.4° |
| C4' | C3' | H3' | 109.7° | 109.6° |
| C7' | C6' | H6' | 118.7° | 118.0° |
| C6' | C7' | C1' | 118.5° | 124.2° |
| C6' | C7' | H7' | 120.7° | 118.0° |
| C1' | C7' | H7' | 120.8° | 117.8° |
| C7' | C1' | C2' | 106.2° | 110.0° |
| C7' | C1' | N9 | 117.6° | 109.4° |
| C7' | C1' | H1' | 106.8° | 109.3° |
| O3' | C3' | C2' | 104.7° | 109.6° |
| O3' | C3' | H3' | 114.9° | 109.7° |
| C3' | O3' | HO3' | 109.5° | 106.8° |
| C2' | C3' | H3' | 110.9° | 109.7° |
| C3' | C2' | C1' | 108.8° | 108.4° |
| C3' | C2' | H2' | 109.9° | 109.6° |
| C3' | C2' | H2'' | 109.7° | 109.7° |
| C1' | C2' | H2' | 109.9° | 109.6° |
| C1' | C2' | H2'' | 109.7° | 109.6° |
| C2' | C1' | N9 | 111.2° | 109.4° |
| C2' | C1' | H1' | 113.8° | 109.4° |
| H2' | C2' | H2'' | 108.9° | 109.8° |
| N9 | C1' | H1' | 101.4° | 109.4° |
| C1' | N9 | C8 | 132.3° | 126.3° |
| C1' | N9 | C4 | 120.6° | 126.3° |
| C8 | N9 | C4 | 107.1° | 107.5° |
| N9 | C8 | N7 | 112.9° | 109.9° |
| N9 | C8 | H8 | 123.6° | 125.1° |
| N9 | C4 | C5 | 104.9° | 106.0° |
| N9 | C4 | N3 | 127.5° | 134.9° |
| N7 | C8 | H8 | 123.6° | 125.0° |
| C8 | N7 | C5 | 104.2° | 109.5° |
| N7 | C5 | C6 | 133.2° | 134.7° |
| N7 | C5 | C4 | 110.9° | 107.1° |
| N6 | C6 | C5 | 123.8° | 120.8° |
| N6 | C6 | N1 | 118.7° | 120.8° |
| C6 | N6 | HN61 | 124.9° | 120.0° |
| C6 | N6 | HN62 | 110.1° | 120.0° |
| C5 | C6 | N1 | 117.5° | 118.5° |
| C6 | C5 | C4 | 115.9° | 118.2° |
| C6 | N1 | C2 | 120.2° | 121.2° |
| HN61 | N6 | HN62 | 124.9° | 120.0° |
| C5 | C4 | N3 | 127.6° | 119.1° |
| C4 | N3 | C2 | 111.3° | 120.6° |
| N3 | C2 | N1 | 127.5° | 122.5° |
| N3 | C2 | H2 | 116.3° | 118.8° |
| N1 | C2 | H2 | 116.3° | 118.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP2 | O5' | 126.8° | 120.0° |
| OP1 | P | OP2 | OP3 | 109.1° | 120.0° |
| OP1 | P | O5' | OP3 | 111.0° | 120.0° |
| OP1 | P | OP2 | HOP2 | 155.2° | 60.0° |
| OP1 | P | O5' | C5' | 55.9° | 55.0° |
| OP1 | P | OP3 | HOP3 | 22.4° | 180.0° |
| OP2 | P | O5' | OP3 | 115.6° | 120.0° |
| OP2 | P | O5' | C5' | 170.7° | 175.0° |
| OP2 | P | OP3 | HOP3 | 103.7° | 60.0° |
| O5' | P | OP2 | HOP2 | 78.0° | 180.0° |
| P | O5' | C5' | C4' | 176.1° | 180.0° |
| P | O5' | C5' | H5' | 65.6° | 60.0° |
| P | O5' | C5' | H5'' | 56.2° | 59.9° |
| O5' | P | OP3 | HOP3 | 140.7° | 60.0° |
| OP3 | P | OP2 | HOP2 | 46.1° | 60.0° |
| OP3 | P | O5' | C5' | 55.1° | 65.0° |
| O5' | C5' | C4' | H5' | 118.3° | 119.9° |
| O5' | C5' | C4' | H5'' | 120.0° | 120.0° |
| O5' | C5' | H5' | H5'' | 118.9° | 119.9° |
| O5' | C5' | C4' | C6' | 78.6° | 64.4° |
| O5' | C5' | C4' | C3' | 46.9° | 175.0° |
| O5' | C5' | C4' | H4' | 162.0° | 55.3° |
| C4' | C5' | H5' | H5'' | 118.9° | 120.1° |
| C5' | C4' | C6' | C3' | 125.5° | 120.1° |
| C5' | C4' | C6' | H4' | 119.3° | 119.7° |
| C5' | C4' | C3' | H4' | 118.8° | 119.8° |
| C5' | C4' | C6' | C7' | 158.3° | 137.2° |
| C5' | C4' | C6' | H6' | 21.7° | 42.7° |
| C5' | C4' | C3' | O3' | 80.8° | 70.7° |
| C5' | C4' | C3' | C2' | 166.4° | 169.5° |
| C5' | C4' | C3' | H3' | 43.9° | 49.8° |
| H5' | C5' | C4' | C6' | 163.1° | 55.6° |
| H5' | C5' | C4' | C3' | 71.4° | 65.0° |
| H5' | C5' | C4' | H4' | 43.8° | 175.2° |
| H5'' | C5' | C4' | C6' | 41.4° | 175.6° |
| H5'' | C5' | C4' | C3' | 166.9° | 55.0° |
| H5'' | C5' | C4' | H4' | 78.0° | 64.7° |
| C6' | C4' | C3' | H4' | 118.9° | 120.2° |
| C4' | C6' | C7' | H6' | 180.0° | 179.9° |
| C4' | C6' | C7' | C1' | 35.9° | 0.4° |
| C4' | C6' | C7' | H7' | 144.2° | 179.5° |
| C6' | C4' | C3' | O3' | 156.9° | 169.2° |
| C6' | C4' | C3' | C2' | 44.1° | 49.4° |
| C6' | C4' | C3' | H3' | 78.4° | 70.3° |
| C3' | C4' | C6' | C7' | 32.8° | 17.1° |
| C3' | C4' | C6' | H6' | 147.2° | 162.9° |
| C4' | C3' | O3' | C2' | 116.8° | 119.0° |
| C4' | C3' | O3' | H3' | 121.3° | 120.5° |
| C4' | C3' | C2' | H3' | 121.8° | 119.7° |
| C4' | C3' | O3' | HO3' | 145.3° | 179.0° |
| C4' | C3' | C2' | C1' | 60.1° | 67.5° |
| C4' | C3' | C2' | H2' | 179.7° | 172.9° |
| C4' | C3' | C2' | H2'' | 59.9° | 52.2° |
| H4' | C4' | C6' | C7' | 82.4° | 103.1° |
| H4' | C4' | C6' | H6' | 97.6° | 77.0° |
| H4' | C4' | C3' | O3' | 38.0° | 49.0° |
| H4' | C4' | C3' | C2' | 74.9° | 70.7° |
| H4' | C4' | C3' | H3' | 162.7° | 169.5° |
| C6' | C7' | C1' | H7' | 180.0° | 179.9° |
| C6' | C7' | C1' | C2' | 47.7° | 17.1° |
| C6' | C7' | C1' | N9 | 77.5° | 103.1° |
| C6' | C7' | C1' | H1' | 169.5° | 137.2° |
| H6' | C6' | C7' | C1' | 144.1° | 179.5° |
| H6' | C6' | C7' | H7' | 35.8° | 0.5° |
| C7' | C1' | C2' | C3' | 58.8° | 49.4° |
| C7' | C1' | C2' | N9 | 129.0° | 120.2° |
| C7' | C1' | C2' | H1' | 117.3° | 120.1° |
| C7' | C1' | C2' | H2' | 179.1° | 169.1° |
| C7' | C1' | C2' | H2'' | 61.2° | 70.3° |
| C7' | C1' | N9 | H1' | 116.0° | 119.7° |
| C7' | C1' | N9 | C8 | 38.9° | 52.4° |
| C7' | C1' | N9 | C4 | 141.1° | 127.6° |
| H7' | C7' | C1' | C2' | 132.4° | 162.9° |
| H7' | C7' | C1' | N9 | 102.5° | 77.0° |
| H7' | C7' | C1' | H1' | 10.5° | 42.8° |
| O3' | C3' | C2' | H3' | 124.5° | 120.5° |
| O3' | C3' | C2' | C1' | 173.8° | 172.7° |
| O3' | C3' | C2' | H2' | 66.0° | 53.0° |
| O3' | C3' | C2' | H2'' | 53.7° | 67.6° |
| C2' | C3' | O3' | HO3' | 97.9° | 60.0° |
| C3' | C2' | C1' | H2' | 120.3° | 119.7° |
| C3' | C2' | C1' | H2'' | 120.0° | 119.7° |
| C3' | C2' | H2' | H2'' | 120.2° | 120.6° |
| C3' | C2' | C1' | N9 | 70.2° | 70.7° |
| C3' | C2' | C1' | H1' | 176.1° | 169.5° |
| H3' | C3' | O3' | HO3' | 24.0° | 60.5° |
| H3' | C3' | C2' | C1' | 61.7° | 52.2° |
| H3' | C3' | C2' | H2' | 58.5° | 67.4° |
| H3' | C3' | C2' | H2'' | 178.3° | 171.9° |
| C1' | C2' | H2' | H2'' | 120.2° | 120.5° |
| C2' | C1' | N9 | H1' | 121.3° | 119.7° |
| C2' | C1' | N9 | C8 | 83.8° | 68.2° |
| C2' | C1' | N9 | C4 | 96.2° | 111.9° |
| H2' | C2' | C1' | N9 | 50.1° | 48.9° |
| H2' | C2' | C1' | H1' | 63.6° | 70.8° |
| H2'' | C2' | C1' | N9 | 169.8° | 169.5° |
| H2'' | C2' | C1' | H1' | 56.1° | 49.8° |
| C1' | N9 | C8 | C4 | 180.0° | 180.0° |
| C1' | N9 | C8 | N7 | 180.0° | 180.0° |
| C1' | N9 | C8 | H8 | 0.0° | 0.1° |
| C1' | N9 | C4 | C5 | 180.0° | 179.7° |
| C1' | N9 | C4 | N3 | 0.1° | 0.0° |
| H1' | C1' | N9 | C8 | 154.9° | 172.1° |
| H1' | C1' | N9 | C4 | 25.1° | 7.9° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | C5 | 0.1° | 0.3° |
| C8 | N9 | C4 | C5 | 0.0° | 0.3° |
| C8 | N9 | C4 | N3 | 179.9° | 179.9° |
| C4 | N9 | C8 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | H8 | 180.0° | 180.0° |
| N9 | C4 | C5 | N7 | 0.1° | 0.4° |
| N9 | C4 | C5 | C6 | 180.0° | 179.6° |
| N9 | C4 | C5 | N3 | 179.9° | 179.7° |
| N9 | C4 | N3 | C2 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 180.0° | 179.5° |
| C8 | N7 | C5 | C4 | 0.1° | 0.5° |
| H8 | C8 | N7 | C5 | 180.0° | 179.7° |
| N7 | C5 | C6 | N6 | 0.0° | 0.8° |
| N7 | C5 | C6 | C4 | 179.9° | 178.9° |
| N7 | C5 | C6 | N1 | 180.0° | 179.5° |
| N7 | C5 | C4 | N3 | 180.0° | 179.8° |
| N6 | C6 | C5 | N1 | 180.0° | 179.7° |
| C6 | N6 | HN61 | HN62 | 179.9° | 179.7° |
| N6 | C6 | C5 | C4 | 179.9° | 179.7° |
| N6 | C6 | N1 | C2 | 180.0° | 180.0° |
| C5 | C6 | N6 | HN61 | 0.0° | 179.7° |
| C5 | C6 | N6 | HN62 | 179.9° | 0.6° |
| C6 | C5 | C4 | N3 | 0.1° | 0.6° |
| C5 | C6 | N1 | C2 | 0.0° | 0.3° |
| N1 | C6 | N6 | HN61 | 180.0° | 0.0° |
| N1 | C6 | N6 | HN62 | 0.0° | 179.7° |
| N1 | C6 | C5 | C4 | 0.0° | 0.6° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.4° |
| C4 | N3 | C2 | N1 | 0.1° | 0.1° |
| C4 | N3 | C2 | H2 | 179.9° | 180.0° |
| N3 | C2 | N1 | H2 | 180.0° | 179.9° |
