PUR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.39Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.35Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N7 | C8 | doub | 1.30Å | 1.33Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.02Å | |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N9 | C1' | sing | 1.46Å | 1.43Å | |
| C1' | C2' | sing | 1.55Å | 1.52Å | |
| C1' | O4' | sing | 1.44Å | 1.41Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | C3' | sing | 1.55Å | 1.56Å | |
| C2' | H2' | sing | 1.09Å | 1.12Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C4' | sing | 1.54Å | 1.60Å | |
| C3' | H3' | sing | 1.09Å | 1.12Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C4' | O4' | sing | 1.44Å | 1.38Å | |
| C4' | C5' | sing | 1.53Å | 1.55Å | |
| C4' | H4' | sing | 1.09Å | 1.11Å | |
| C5' | O5' | sing | 1.43Å | 1.45Å | |
| C5' | H5'1 | sing | 1.09Å | 1.11Å | |
| C5' | H5'2 | sing | 1.09Å | 1.11Å | |
| O5' | HO5' | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.5° | 121.3° |
| N1 | C2 | N3 | 122.6° | 122.4° |
| N1 | C2 | H2 | 118.5° | 118.8° |
| N1 | C6 | C5 | 116.7° | 118.6° |
| N1 | C6 | H6 | 120.2° | 120.7° |
| N3 | C2 | H2 | 118.8° | 118.8° |
| C2 | N3 | C4 | 119.8° | 120.4° |
| N3 | C4 | C5 | 120.7° | 119.0° |
| N3 | C4 | N9 | 132.2° | 135.0° |
| C5 | C4 | N9 | 107.2° | 105.9° |
| C4 | C5 | C6 | 119.7° | 118.2° |
| C4 | C5 | N7 | 107.8° | 107.0° |
| C4 | N9 | C8 | 107.9° | 107.5° |
| C4 | N9 | C1' | 126.7° | 126.3° |
| C6 | C5 | N7 | 132.5° | 134.8° |
| C5 | C6 | H6 | 123.1° | 120.7° |
| C5 | N7 | C8 | 108.1° | 109.5° |
| C5 | N7 | HN7 | 126.4° | 125.3° |
| C8 | N7 | HN7 | 125.6° | 125.2° |
| N7 | C8 | N9 | 109.0° | 110.1° |
| N7 | C8 | H8 | 125.6° | 125.0° |
| N9 | C8 | H8 | 125.4° | 124.9° |
| C8 | N9 | C1' | 125.2° | 126.3° |
| N9 | C1' | C2' | 107.5° | 110.7° |
| N9 | C1' | O4' | 109.7° | 110.6° |
| N9 | C1' | H1' | 109.5° | 110.6° |
| C2' | C1' | O4' | 105.9° | 103.5° |
| C2' | C1' | H1' | 113.1° | 110.6° |
| C1' | C2' | O2' | 109.8° | 110.9° |
| C1' | C2' | C3' | 110.5° | 102.1° |
| C1' | C2' | H2' | 109.4° | 110.9° |
| O4' | C1' | H1' | 111.1° | 110.7° |
| C1' | O4' | C4' | 107.3° | 107.0° |
| O2' | C2' | C3' | 111.9° | 110.9° |
| O2' | C2' | H2' | 108.0° | 110.7° |
| C2' | O2' | HO2' | 109.8° | 106.8° |
| C3' | C2' | H2' | 107.1° | 111.0° |
| C2' | C3' | O3' | 111.4° | 110.5° |
| C2' | C3' | C4' | 92.2° | 104.0° |
| C2' | C3' | H3' | 119.8° | 110.5° |
| O3' | C3' | C4' | 112.0° | 110.8° |
| O3' | C3' | H3' | 102.5° | 110.5° |
| C3' | O3' | HO3' | 111.5° | 106.9° |
| C4' | C3' | H3' | 119.3° | 110.4° |
| C3' | C4' | O4' | 111.2° | 107.5° |
| C3' | C4' | C5' | 112.8° | 109.9° |
| C3' | C4' | H4' | 106.0° | 109.9° |
| O4' | C4' | C5' | 109.6° | 109.9° |
| O4' | C4' | H4' | 109.4° | 109.9° |
| C5' | C4' | H4' | 107.7° | 109.8° |
| C4' | C5' | O5' | 113.1° | 109.5° |
| C4' | C5' | H5'1 | 110.9° | 109.5° |
| C4' | C5' | H5'2 | 110.9° | 109.5° |
| O5' | C5' | H5'1 | 110.9° | 109.4° |
| O5' | C5' | H5'2 | 110.9° | 109.4° |
| C5' | O5' | HO5' | 113.1° | 106.8° |
| H5'1 | C5' | H5'2 | 99.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.5° | 0.3° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| C2 | N1 | C6 | H6 | 179.7° | 180.0° |
| C6 | N1 | C2 | N3 | 0.5° | 0.0° |
| C6 | N1 | C2 | H2 | 179.5° | 179.9° |
| N1 | C6 | C5 | C4 | 0.1° | 0.2° |
| N1 | C6 | C5 | H6 | 179.9° | 180.0° |
| N1 | C6 | C5 | N7 | 179.7° | 180.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.5° |
| C2 | N3 | C4 | N9 | 179.8° | 179.6° |
| H2 | C2 | N3 | C4 | 179.5° | 179.8° |
| N3 | C4 | C5 | N9 | 180.0° | 179.4° |
| N3 | C4 | C5 | C6 | 0.1° | 0.4° |
| N3 | C4 | C5 | N7 | 179.8° | 179.7° |
| N3 | C4 | N9 | C8 | 179.9° | 179.6° |
| N3 | C4 | N9 | C1' | 4.8° | 0.6° |
| C4 | C5 | C6 | N7 | 179.6° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 179.8° |
| C4 | C5 | N7 | C8 | 0.3° | 0.2° |
| C4 | C5 | N7 | HN7 | 179.8° | 179.8° |
| C5 | C4 | N9 | C8 | 0.2° | 0.4° |
| C5 | C4 | N9 | C1' | 175.2° | 179.9° |
| N9 | C4 | C5 | C6 | 180.0° | 179.8° |
| N9 | C4 | C5 | N7 | 0.3° | 0.3° |
| C4 | N9 | C8 | N7 | 0.0° | 0.2° |
| C4 | N9 | C8 | C1' | 175.4° | 179.8° |
| C4 | N9 | C8 | H8 | 180.0° | 179.8° |
| C4 | N9 | C1' | C2' | 137.4° | 89.1° |
| C4 | N9 | C1' | O4' | 107.9° | 156.7° |
| C4 | N9 | C1' | H1' | 14.2° | 33.8° |
| C6 | C5 | N7 | C8 | 179.9° | 180.0° |
| C6 | C5 | N7 | HN7 | 0.1° | 0.0° |
| N7 | C5 | C6 | H6 | 0.4° | 0.0° |
| C5 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C5 | N7 | C8 | N9 | 0.2° | 0.0° |
| C5 | N7 | C8 | H8 | 179.8° | 179.9° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | C1' | 175.4° | 180.0° |
| HN7 | N7 | C8 | N9 | 179.9° | 180.0° |
| HN7 | N7 | C8 | H8 | 0.2° | 0.1° |
| C8 | N9 | C1' | C2' | 37.1° | 90.6° |
| C8 | N9 | C1' | O4' | 77.5° | 23.5° |
| C8 | N9 | C1' | H1' | 160.3° | 146.5° |
| H8 | C8 | N9 | C1' | 4.6° | 0.1° |
| N9 | C1' | C2' | O4' | 117.2° | 118.6° |
| N9 | C1' | C2' | H1' | 120.9° | 122.9° |
| N9 | C1' | O4' | H1' | 121.2° | 122.9° |
| N9 | C1' | C2' | O2' | 125.5° | 86.2° |
| N9 | C1' | C2' | C3' | 110.5° | 155.7° |
| N9 | C1' | C2' | H2' | 7.2° | 37.4° |
| N9 | C1' | O4' | C4' | 132.9° | 158.7° |
| C2' | C1' | O4' | H1' | 123.1° | 118.5° |
| C1' | C2' | O2' | C3' | 123.1° | 112.7° |
| C1' | C2' | O2' | H2' | 119.2° | 123.6° |
| C1' | C2' | C3' | H2' | 119.1° | 118.3° |
| C1' | C2' | O2' | HO2' | 180.0° | 180.0° |
| C1' | C2' | C3' | O3' | 137.8° | 97.9° |
| C1' | C2' | C3' | C4' | 23.1° | 21.0° |
| C1' | C2' | C3' | H3' | 102.7° | 139.5° |
| C2' | C1' | O4' | C4' | 17.2° | 40.1° |
| O4' | C1' | C2' | O2' | 117.3° | 155.3° |
| O4' | C1' | C2' | C3' | 6.6° | 37.1° |
| O4' | C1' | C2' | H2' | 124.4° | 81.2° |
| C1' | O4' | C4' | C3' | 35.5° | 26.4° |
| C1' | O4' | C4' | C5' | 160.9° | 145.9° |
| C1' | O4' | C4' | H4' | 81.2° | 93.1° |
| H1' | C1' | C2' | O2' | 4.6° | 36.8° |
| H1' | C1' | C2' | C3' | 128.5° | 81.4° |
| H1' | C1' | C2' | H2' | 113.7° | 160.3° |
| H1' | C1' | O4' | C4' | 105.9° | 78.4° |
| O2' | C2' | C3' | H2' | 118.2° | 123.5° |
| O2' | C2' | C3' | O3' | 15.1° | 20.3° |
| O2' | C2' | C3' | C4' | 99.6° | 139.2° |
| O2' | C2' | C3' | H3' | 134.6° | 102.3° |
| C3' | C2' | O2' | HO2' | 56.9° | 67.3° |
| C2' | C3' | O3' | C4' | 101.7° | 114.7° |
| C2' | C3' | O3' | H3' | 129.3° | 122.6° |
| C2' | C3' | C4' | H3' | 126.2° | 118.6° |
| C2' | C3' | O3' | HO3' | 179.9° | 180.0° |
| C2' | C3' | C4' | O4' | 35.3° | 1.9° |
| C2' | C3' | C4' | C5' | 158.9° | 121.4° |
| C2' | C3' | C4' | H4' | 83.5° | 117.6° |
| H2' | C2' | O2' | HO2' | 60.8° | 56.4° |
| H2' | C2' | C3' | O3' | 103.1° | 143.8° |
| H2' | C2' | C3' | C4' | 142.3° | 97.3° |
| H2' | C2' | C3' | H3' | 16.4° | 21.2° |
| O3' | C3' | C4' | H3' | 119.6° | 122.7° |
| O3' | C3' | C4' | O4' | 149.5° | 120.6° |
| O3' | C3' | C4' | C5' | 86.9° | 119.8° |
| O3' | C3' | C4' | H4' | 30.7° | 1.1° |
| C4' | C3' | O3' | HO3' | 78.4° | 65.3° |
| C3' | C4' | O4' | C5' | 125.4° | 119.5° |
| C3' | C4' | O4' | H4' | 116.7° | 119.5° |
| C3' | C4' | C5' | H4' | 116.6° | 121.0° |
| C3' | C4' | C5' | O5' | 54.0° | 175.3° |
| C3' | C4' | C5' | H5'1 | 179.2° | 64.8° |
| C3' | C4' | C5' | H5'2 | 71.3° | 55.3° |
| H3' | C3' | O3' | HO3' | 50.7° | 57.4° |
| H3' | C3' | C4' | O4' | 90.9° | 116.7° |
| H3' | C3' | C4' | C5' | 32.7° | 2.9° |
| H3' | C3' | C4' | H4' | 150.3° | 123.8° |
| O4' | C4' | C5' | H4' | 119.0° | 121.0° |
| O4' | C4' | C5' | O5' | 70.5° | 66.7° |
| O4' | C4' | C5' | H5'1 | 54.7° | 53.3° |
| O4' | C4' | C5' | H5'2 | 164.2° | 173.4° |
| C4' | C5' | O5' | H5'1 | 125.3° | 120.0° |
| C4' | C5' | O5' | H5'2 | 125.2° | 120.0° |
| C4' | C5' | H5'1 | H5'2 | 116.7° | 120.1° |
| C4' | C5' | O5' | HO5' | 180.0° | 180.0° |
| H4' | C4' | C5' | O5' | 170.5° | 54.3° |
| H4' | C4' | C5' | H5'1 | 64.2° | 174.3° |
| H4' | C4' | C5' | H5'2 | 45.3° | 65.7° |
| O5' | C5' | H5'1 | H5'2 | 116.8° | 119.9° |
| H5'1 | C5' | O5' | HO5' | 54.7° | 60.0° |
| H5'2 | C5' | O5' | HO5' | 54.8° | 60.0° |
