XAR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3P | P | sing | 1.62Å | 1.59Å | |
| O3P | HOP3 | sing | 0.98Å | 0.95Å | |
| O1P | P | doub | 1.50Å | 1.46Å | |
| P | O2P | sing | 1.62Å | 1.48Å | |
| P | O5' | sing | 1.62Å | 1.61Å | |
| O2P | HOP2 | sing | 0.98Å | 0.95Å | |
| O5' | C5' | sing | 1.41Å | 1.42Å | |
| C5' | C4' | sing | 1.53Å | 1.52Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| C4' | C6' | sing | 1.51Å | 1.52Å | |
| C4' | C3' | sing | 1.54Å | 1.53Å | |
| C4' | H4' | sing | 1.10Å | 1.10Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C2' | sing | 1.53Å | 1.53Å | |
| C3' | H3' | sing | 1.10Å | 1.10Å | |
| O3' | H3T | sing | 0.97Å | 0.95Å | |
| C2' | C1' | sing | 1.54Å | 1.54Å | |
| C2' | H2'1 | sing | 1.10Å | 1.10Å | |
| C2' | H2'2 | sing | 1.10Å | 1.10Å | |
| C1' | C7' | sing | 1.51Å | 1.51Å | |
| C1' | N9 | sing | 1.47Å | 1.46Å | |
| C1' | H1' | sing | 1.10Å | 1.10Å | |
| C7' | C6' | doub | 1.34Å | 1.33Å | |
| C7' | H7' | sing | 1.09Å | 1.08Å | |
| C6' | H6' | sing | 1.09Å | 1.08Å | |
| N9 | C8 | sing | 1.37Å | 1.37Å | Aromatic |
| N9 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| C8 | N7 | doub | 1.32Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| N3 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| C6 | N1 | doub | 1.36Å | 1.35Å | Aromatic |
| C6 | N6 | sing | 1.41Å | 1.33Å | |
| N6 | HN61 | sing | 1.00Å | 1.00Å | |
| N6 | HN62 | sing | 1.00Å | 1.00Å | |
| N1 | C2 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P | O3P | HOP3 | 109.5° | 118.9° |
| O3P | P | O1P | 107.4° | 115.3° |
| O3P | P | O2P | 107.6° | 103.3° |
| O3P | P | O5' | 102.6° | 103.7° |
| O1P | P | O2P | 125.7° | 114.9° |
| O1P | P | O5' | 106.7° | 114.9° |
| O2P | P | O5' | 104.6° | 103.0° |
| P | O2P | HOP2 | 109.5° | 119.0° |
| P | O5' | C5' | 122.3° | 118.5° |
| O5' | C5' | C4' | 111.7° | 108.4° |
| O5' | C5' | H5'1 | 108.7° | 109.5° |
| O5' | C5' | H5'2 | 108.2° | 109.5° |
| C4' | C5' | H5'1 | 108.7° | 109.8° |
| C4' | C5' | H5'2 | 108.2° | 109.8° |
| C5' | C4' | C6' | 114.0° | 109.3° |
| C5' | C4' | C3' | 113.0° | 111.4° |
| C5' | C4' | H4' | 104.3° | 107.8° |
| H5'1 | C5' | H5'2 | 111.2° | 109.9° |
| C6' | C4' | C3' | 111.7° | 112.4° |
| C6' | C4' | H4' | 105.9° | 107.3° |
| C4' | C6' | C7' | 124.8° | 123.9° |
| C4' | C6' | H6' | 117.6° | 117.3° |
| C3' | C4' | H4' | 107.1° | 108.4° |
| C4' | C3' | O3' | 104.3° | 108.4° |
| C4' | C3' | C2' | 111.5° | 112.2° |
| C4' | C3' | H3' | 111.0° | 110.3° |
| O3' | C3' | C2' | 107.8° | 109.3° |
| O3' | C3' | H3' | 114.5° | 106.7° |
| C3' | O3' | H3T | 109.5° | 106.2° |
| C2' | C3' | H3' | 107.7° | 109.8° |
| C3' | C2' | C1' | 110.4° | 111.9° |
| C3' | C2' | H2'1 | 109.2° | 110.0° |
| C3' | C2' | H2'2 | 108.9° | 109.4° |
| C1' | C2' | H2'1 | 109.2° | 108.6° |
| C1' | C2' | H2'2 | 109.0° | 110.0° |
| C2' | C1' | C7' | 108.0° | 113.5° |
| C2' | C1' | N9 | 111.2° | 111.1° |
| C2' | C1' | H1' | 109.0° | 109.0° |
| H2'1 | C2' | H2'2 | 110.2° | 106.8° |
| C7' | C1' | N9 | 108.6° | 111.8° |
| C7' | C1' | H1' | 111.6° | 107.5° |
| C1' | C7' | C6' | 122.7° | 123.1° |
| C1' | C7' | H7' | 118.7° | 118.0° |
| N9 | C1' | H1' | 108.4° | 103.4° |
| C1' | N9 | C8 | 127.5° | 125.8° |
| C1' | N9 | C4 | 127.0° | 126.6° |
| C6' | C7' | H7' | 118.6° | 118.8° |
| C7' | C6' | H6' | 117.6° | 118.8° |
| C8 | N9 | C4 | 105.5° | 107.6° |
| N9 | C8 | N7 | 113.5° | 111.9° |
| N9 | C8 | H8 | 123.2° | 122.6° |
| N9 | C4 | C5 | 105.4° | 104.9° |
| N9 | C4 | N3 | 128.1° | 127.8° |
| N7 | C8 | H8 | 123.3° | 125.6° |
| C8 | N7 | C5 | 104.4° | 104.9° |
| N7 | C5 | C4 | 111.2° | 110.7° |
| N7 | C5 | C6 | 131.9° | 132.4° |
| C4 | C5 | C6 | 116.9° | 116.9° |
| C5 | C4 | N3 | 126.5° | 127.2° |
| C5 | C6 | N1 | 117.9° | 119.1° |
| C5 | C6 | N6 | 122.5° | 120.7° |
| C4 | N3 | C2 | 111.5° | 110.5° |
| N3 | C2 | N1 | 127.7° | 128.8° |
| N3 | C2 | H2 | 116.2° | 115.7° |
| N1 | C6 | N6 | 119.6° | 120.2° |
| C6 | N1 | C2 | 119.5° | 117.5° |
| C6 | N6 | HN61 | 109.1° | 119.4° |
| C6 | N6 | HN62 | 125.4° | 119.5° |
| HN61 | N6 | HN62 | 125.5° | 120.8° |
| N1 | C2 | H2 | 116.1° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3P | P | O1P | O2P | 128.0° | 120.1° |
| O3P | P | O1P | O5' | 109.4° | 120.6° |
| O3P | P | O2P | O5' | 108.6° | 107.8° |
| O3P | P | O2P | HOP2 | 71.0° | 78.4° |
| O3P | P | O5' | C5' | 98.6° | 53.3° |
| HOP3 | O3P | P | O1P | 159.5° | 48.8° |
| HOP3 | O3P | P | O2P | 62.8° | 77.5° |
| HOP3 | O3P | P | O5' | 47.3° | 175.3° |
| O1P | P | O2P | O5' | 123.5° | 125.7° |
| O1P | P | O2P | HOP2 | 56.9° | 48.1° |
| O1P | P | O5' | C5' | 14.2° | 180.0° |
| O2P | P | O5' | C5' | 149.2° | 54.2° |
| O5' | P | O2P | HOP2 | 179.6° | 173.8° |
| P | O5' | C5' | C4' | 135.2° | 180.0° |
| P | O5' | C5' | H5'1 | 104.8° | 60.3° |
| P | O5' | C5' | H5'2 | 16.1° | 60.3° |
| O5' | C5' | C4' | H5'1 | 120.0° | 119.5° |
| O5' | C5' | C4' | H5'2 | 119.0° | 119.5° |
| O5' | C5' | H5'1 | H5'2 | 119.1° | 120.3° |
| O5' | C5' | C4' | C6' | 57.8° | 59.5° |
| O5' | C5' | C4' | C3' | 71.2° | 175.7° |
| O5' | C5' | C4' | H4' | 172.9° | 56.8° |
| C4' | C5' | H5'1 | H5'2 | 119.1° | 120.9° |
| C5' | C4' | C6' | C3' | 129.7° | 124.2° |
| C5' | C4' | C6' | H4' | 114.1° | 116.7° |
| C5' | C4' | C3' | H4' | 114.3° | 118.5° |
| C5' | C4' | C3' | O3' | 148.0° | 158.7° |
| C5' | C4' | C3' | C2' | 95.9° | 80.4° |
| C5' | C4' | C3' | H3' | 24.2° | 42.3° |
| C5' | C4' | C6' | C7' | 127.2° | 110.1° |
| C5' | C4' | C6' | H6' | 52.8° | 70.8° |
| H5'1 | C5' | C4' | C6' | 177.9° | 60.0° |
| H5'1 | C5' | C4' | C3' | 48.8° | 64.8° |
| H5'1 | C5' | C4' | H4' | 67.1° | 176.3° |
| H5'2 | C5' | C4' | C6' | 61.2° | 179.1° |
| H5'2 | C5' | C4' | C3' | 169.8° | 56.1° |
| H5'2 | C5' | C4' | H4' | 53.8° | 62.7° |
| C6' | C4' | C3' | H4' | 115.5° | 118.4° |
| C6' | C4' | C3' | O3' | 81.8° | 78.2° |
| C6' | C4' | C3' | C2' | 34.3° | 42.6° |
| C6' | C4' | C3' | H3' | 154.4° | 165.3° |
| C4' | C6' | C7' | C1' | 2.1° | 1.8° |
| C4' | C6' | C7' | H6' | 180.0° | 179.1° |
| C4' | C6' | C7' | H7' | 177.9° | 178.1° |
| C4' | C3' | O3' | C2' | 118.6° | 122.6° |
| C4' | C3' | O3' | H3' | 121.5° | 118.7° |
| C4' | C3' | C2' | H3' | 122.0° | 123.0° |
| C4' | C3' | O3' | H3T | 179.0° | 26.3° |
| C4' | C3' | C2' | C1' | 63.1° | 56.1° |
| C4' | C3' | C2' | H2'1 | 56.9° | 176.9° |
| C4' | C3' | C2' | H2'2 | 177.2° | 66.1° |
| C3' | C4' | C6' | C7' | 2.5° | 14.1° |
| C3' | C4' | C6' | H6' | 177.5° | 164.9° |
| H4' | C4' | C3' | O3' | 33.7° | 40.2° |
| H4' | C4' | C3' | C2' | 149.8° | 161.0° |
| H4' | C4' | C3' | H3' | 90.1° | 76.2° |
| H4' | C4' | C6' | C7' | 118.7° | 133.2° |
| H4' | C4' | C6' | H6' | 61.3° | 45.9° |
| O3' | C3' | C2' | H3' | 124.1° | 116.7° |
| O3' | C3' | C2' | C1' | 50.8° | 64.2° |
| O3' | C3' | C2' | H2'1 | 170.8° | 56.6° |
| O3' | C3' | C2' | H2'2 | 68.8° | 173.6° |
| C2' | C3' | O3' | H3T | 62.4° | 148.9° |
| C3' | C2' | C1' | H2'1 | 120.0° | 121.6° |
| C3' | C2' | C1' | H2'2 | 119.6° | 121.8° |
| C3' | C2' | H2'1 | H2'2 | 119.6° | 118.6° |
| C3' | C2' | C1' | C7' | 56.0° | 39.7° |
| C3' | C2' | C1' | N9 | 175.1° | 166.7° |
| C3' | C2' | C1' | H1' | 65.4° | 80.0° |
| H3' | C3' | O3' | H3T | 57.5° | 92.4° |
| H3' | C3' | C2' | C1' | 174.9° | 179.1° |
| H3' | C3' | C2' | H2'1 | 65.1° | 60.1° |
| H3' | C3' | C2' | H2'2 | 55.2° | 56.9° |
| C1' | C2' | H2'1 | H2'2 | 119.6° | 118.7° |
| C2' | C1' | C7' | N9 | 120.6° | 126.7° |
| C2' | C1' | C7' | H1' | 119.8° | 120.6° |
| C2' | C1' | N9 | H1' | 119.9° | 116.7° |
| C2' | C1' | C7' | C6' | 24.7° | 11.3° |
| C2' | C1' | C7' | H7' | 155.3° | 168.8° |
| C2' | C1' | N9 | C8 | 30.5° | 116.7° |
| C2' | C1' | N9 | C4 | 150.9° | 63.2° |
| H2'1 | C2' | C1' | C7' | 64.0° | 161.2° |
| H2'1 | C2' | C1' | N9 | 55.0° | 71.7° |
| H2'1 | C2' | C1' | H1' | 174.6° | 41.5° |
| H2'2 | C2' | C1' | C7' | 175.6° | 82.1° |
| H2'2 | C2' | C1' | N9 | 65.3° | 44.9° |
| H2'2 | C2' | C1' | H1' | 54.2° | 158.1° |
| C7' | C1' | N9 | H1' | 121.5° | 115.3° |
| C1' | C7' | C6' | H7' | 180.0° | 179.9° |
| C1' | C7' | C6' | H6' | 177.9° | 179.2° |
| C7' | C1' | N9 | C8 | 88.1° | 115.3° |
| C7' | C1' | N9 | C4 | 90.4° | 64.8° |
| N9 | C1' | C7' | C6' | 145.3° | 137.9° |
| N9 | C1' | C7' | H7' | 34.7° | 42.2° |
| C1' | N9 | C8 | C4 | 178.8° | 179.9° |
| C1' | N9 | C8 | N7 | 179.7° | 179.9° |
| C1' | N9 | C8 | H8 | 0.3° | 0.0° |
| C1' | N9 | C4 | C5 | 179.3° | 179.9° |
| C1' | N9 | C4 | N3 | 0.6° | 0.1° |
| H1' | C1' | C7' | C6' | 95.1° | 109.3° |
| H1' | C1' | C7' | H7' | 84.8° | 70.6° |
| H1' | C1' | N9 | C8 | 150.4° | 0.0° |
| H1' | C1' | N9 | C4 | 31.1° | 179.9° |
| H7' | C7' | C6' | H6' | 2.1° | 0.9° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | C5 | 0.9° | 0.0° |
| C8 | N9 | C4 | C5 | 0.5° | 0.0° |
| C8 | N9 | C4 | N3 | 179.4° | 179.9° |
| C4 | N9 | C8 | N7 | 0.9° | 0.0° |
| C4 | N9 | C8 | H8 | 179.1° | 179.9° |
| N9 | C4 | C5 | N7 | 0.0° | 0.0° |
| N9 | C4 | C5 | N3 | 179.9° | 179.9° |
| N9 | C4 | C5 | C6 | 180.0° | 180.0° |
| N9 | C4 | N3 | C2 | 179.3° | 180.0° |
| C8 | N7 | C5 | C4 | 0.5° | 0.0° |
| C8 | N7 | C5 | C6 | 179.5° | 179.9° |
| H8 | C8 | N7 | C5 | 179.1° | 179.9° |
| N7 | C5 | C4 | C6 | 180.0° | 180.0° |
| N7 | C5 | C4 | N3 | 179.9° | 180.0° |
| N7 | C5 | C6 | N1 | 178.9° | 180.0° |
| N7 | C5 | C6 | N6 | 1.3° | 0.1° |
| C5 | C4 | N3 | C2 | 0.8° | 0.0° |
| C4 | C5 | C6 | N1 | 1.1° | 0.0° |
| C4 | C5 | C6 | N6 | 178.7° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C5 | C6 | N1 | N6 | 179.7° | 180.0° |
| C5 | C6 | N6 | HN61 | 0.2° | 56.9° |
| C5 | C6 | N6 | HN62 | 179.8° | 116.9° |
| C5 | C6 | N1 | C2 | 1.4° | 0.0° |
| C4 | N3 | C2 | N1 | 0.5° | 0.0° |
| C4 | N3 | C2 | H2 | 179.5° | 180.0° |
| N3 | C2 | N1 | C6 | 0.6° | 0.0° |
| N3 | C2 | N1 | H2 | 180.0° | 180.0° |
| N1 | C6 | N6 | HN61 | 179.9° | 123.1° |
| N1 | C6 | N6 | HN62 | 0.1° | 63.1° |
| C6 | N1 | C2 | H2 | 179.4° | 180.0° |
| C6 | N6 | HN61 | HN62 | 180.0° | 173.7° |
| N6 | C6 | N1 | C2 | 178.3° | 179.9° |
