PIR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C1' | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | N5 | sing | 1.40Å | 1.34Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| N5 | HN51 | sing | 0.97Å | 1.02Å | |
| N5 | HN52 | sing | 0.97Å | 1.02Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C1' | C2' | sing | 1.54Å | 1.53Å | |
| C1' | N4' | sing | 1.49Å | 1.45Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| C2' | O2' | sing | 1.43Å | 1.42Å | |
| C2' | C3' | sing | 1.54Å | 1.53Å | |
| C2' | H2' | sing | 1.09Å | 1.11Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.43Å | 1.41Å | |
| C3' | C4' | sing | 1.54Å | 1.53Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C4' | N4' | sing | 1.49Å | 1.48Å | |
| C4' | C5' | sing | 1.53Å | 1.54Å | |
| C4' | H4' | sing | 1.09Å | 1.11Å | |
| N4' | HN4' | sing | 1.01Å | 1.02Å | |
| C5' | O5' | sing | 1.43Å | 1.41Å | |
| 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 | C1 | C6 | 120.3° | 120.1° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.2° |
| C1 | C2 | C1' | 120.9° | 119.9° |
| C6 | C1 | H1 | 119.2° | 119.9° |
| C1 | C6 | C5 | 119.0° | 119.9° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C3 | C2 | C1' | 119.6° | 119.9° |
| C2 | C3 | C4 | 119.7° | 120.1° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C2 | C1' | C2' | 113.0° | 110.4° |
| C2 | C1' | N4' | 115.8° | 110.5° |
| C2 | C1' | H1' | 101.1° | 110.4° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| C3 | C4 | H4 | 119.4° | 120.1° |
| C5 | C4 | H4 | 121.0° | 120.0° |
| C4 | C5 | N5 | 119.9° | 120.1° |
| C4 | C5 | C6 | 120.0° | 119.8° |
| N5 | C5 | C6 | 120.1° | 120.1° |
| C5 | N5 | HN51 | 119.9° | 120.0° |
| C5 | N5 | HN52 | 108.5° | 120.0° |
| C5 | C6 | H6 | 121.0° | 120.1° |
| HN51 | N5 | HN52 | 108.5° | 120.0° |
| C2' | C1' | N4' | 105.4° | 104.7° |
| C2' | C1' | H1' | 112.3° | 110.4° |
| C1' | C2' | O2' | 110.6° | 110.6° |
| C1' | C2' | C3' | 105.9° | 105.0° |
| C1' | C2' | H2' | 111.0° | 110.2° |
| N4' | C1' | H1' | 109.4° | 110.4° |
| C1' | N4' | C4' | 110.0° | 104.2° |
| C1' | N4' | HN4' | 111.9° | 106.7° |
| O2' | C2' | C3' | 109.1° | 110.3° |
| O2' | C2' | H2' | 107.9° | 110.3° |
| C2' | O2' | HO2' | 110.6° | 106.8° |
| C3' | C2' | H2' | 112.4° | 110.4° |
| C2' | C3' | O3' | 110.3° | 110.3° |
| C2' | C3' | C4' | 104.6° | 105.1° |
| C2' | C3' | H3' | 112.7° | 110.3° |
| O3' | C3' | C4' | 111.2° | 110.3° |
| O3' | C3' | H3' | 106.3° | 110.3° |
| C3' | O3' | HO3' | 110.3° | 106.8° |
| C4' | C3' | H3' | 111.8° | 110.3° |
| C3' | C4' | N4' | 101.7° | 104.6° |
| C3' | C4' | C5' | 115.9° | 110.5° |
| C3' | C4' | H4' | 110.9° | 110.4° |
| N4' | C4' | C5' | 110.6° | 110.4° |
| N4' | C4' | H4' | 116.2° | 110.4° |
| C4' | N4' | HN4' | 112.1° | 106.7° |
| C5' | C4' | H4' | 102.1° | 110.3° |
| C4' | C5' | O5' | 109.7° | 109.5° |
| C4' | C5' | H5'1 | 112.1° | 109.5° |
| C4' | C5' | H5'2 | 112.1° | 109.4° |
| O5' | C5' | H5'1 | 112.1° | 109.5° |
| O5' | C5' | H5'2 | 112.1° | 109.4° |
| C5' | O5' | HO5' | 109.8° | 106.9° |
| H5'1 | C5' | H5'2 | 98.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C1' | 179.5° | 179.9° |
| C1 | C2 | C3 | C4 | 15.0° | 0.1° |
| C1 | C2 | C3 | H3 | 165.0° | 180.0° |
| C2 | C1 | C6 | C5 | 5.8° | 0.5° |
| C2 | C1 | C6 | H6 | 174.1° | 180.0° |
| C1 | C2 | C1' | C2' | 17.5° | 58.4° |
| C1 | C2 | C1' | N4' | 104.2° | 56.9° |
| C1 | C2 | C1' | H1' | 137.8° | 179.3° |
| C6 | C1 | C2 | C3 | 5.7° | 0.3° |
| C6 | C1 | C2 | C1' | 173.8° | 179.8° |
| C1 | C6 | C5 | C4 | 8.2° | 0.5° |
| C1 | C6 | C5 | N5 | 171.8° | 179.8° |
| C1 | C6 | C5 | H6 | 179.9° | 179.4° |
| H1 | C1 | C2 | C3 | 174.3° | 180.0° |
| H1 | C1 | C2 | C1' | 6.3° | 0.0° |
| H1 | C1 | C6 | C5 | 174.2° | 179.7° |
| H1 | C1 | C6 | H6 | 5.8° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 12.6° | 0.0° |
| C2 | C3 | C4 | H4 | 167.4° | 180.0° |
| C3 | C2 | C1' | C2' | 163.1° | 121.7° |
| C3 | C2 | C1' | N4' | 75.2° | 123.0° |
| C3 | C2 | C1' | H1' | 42.8° | 0.6° |
| C1' | C2 | C3 | C4 | 164.5° | 180.0° |
| C1' | C2 | C3 | H3 | 15.5° | 0.0° |
| C2 | C1' | C2' | N4' | 127.4° | 118.9° |
| C2 | C1' | C2' | H1' | 113.6° | 122.3° |
| C2 | C1' | N4' | H1' | 113.3° | 122.4° |
| C2 | C1' | C2' | O2' | 114.8° | 98.4° |
| C2 | C1' | C2' | C3' | 127.2° | 142.6° |
| C2 | C1' | C2' | H2' | 4.9° | 23.8° |
| C2 | C1' | N4' | C4' | 103.4° | 158.3° |
| C2 | C1' | N4' | HN4' | 131.3° | 89.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | N5 | 179.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.3° |
| H3 | C3 | C4 | C5 | 167.3° | 180.0° |
| H3 | C3 | C4 | H4 | 12.6° | 0.1° |
| C4 | C5 | N5 | C6 | 180.0° | 179.7° |
| C4 | C5 | N5 | HN51 | 180.0° | 180.0° |
| C4 | C5 | N5 | HN52 | 54.7° | 0.3° |
| C4 | C5 | C6 | H6 | 171.8° | 179.9° |
| H4 | C4 | C5 | N5 | 0.9° | 0.1° |
| H4 | C4 | C5 | C6 | 179.0° | 179.8° |
| C5 | N5 | HN51 | HN52 | 125.3° | 179.7° |
| N5 | C5 | C6 | H6 | 8.3° | 0.3° |
| C6 | C5 | N5 | HN51 | 0.1° | 0.3° |
| C6 | C5 | N5 | HN52 | 125.3° | 179.5° |
| C2' | C1' | N4' | H1' | 121.0° | 118.7° |
| C1' | C2' | O2' | C3' | 116.1° | 115.7° |
| C1' | C2' | O2' | H2' | 121.5° | 122.1° |
| C1' | C2' | C3' | H2' | 121.4° | 118.7° |
| C1' | C2' | O2' | HO2' | 180.0° | 177.1° |
| C1' | C2' | C3' | O3' | 99.1° | 119.1° |
| C1' | C2' | C3' | C4' | 20.5° | 0.2° |
| C1' | C2' | C3' | H3' | 142.3° | 118.8° |
| C2' | C1' | N4' | C4' | 22.3° | 39.4° |
| C2' | C1' | N4' | HN4' | 103.0° | 152.1° |
| N4' | C1' | C2' | O2' | 117.9° | 142.7° |
| N4' | C1' | C2' | C3' | 0.2° | 23.7° |
| N4' | C1' | C2' | H2' | 122.5° | 95.2° |
| C1' | N4' | C4' | C3' | 34.9° | 39.5° |
| C1' | N4' | C4' | HN4' | 125.2° | 112.7° |
| C1' | N4' | C4' | C5' | 88.8° | 158.4° |
| C1' | N4' | C4' | H4' | 155.4° | 79.3° |
| H1' | C1' | C2' | O2' | 1.1° | 23.9° |
| H1' | C1' | C2' | C3' | 119.2° | 95.1° |
| H1' | C1' | C2' | H2' | 118.5° | 146.1° |
| H1' | C1' | N4' | C4' | 143.3° | 79.4° |
| H1' | C1' | N4' | HN4' | 18.0° | 33.4° |
| O2' | C2' | C3' | H2' | 119.6° | 122.1° |
| O2' | C2' | C3' | O3' | 19.9° | 0.1° |
| O2' | C2' | C3' | C4' | 139.6° | 119.0° |
| O2' | C2' | C3' | H3' | 98.7° | 122.0° |
| C3' | C2' | O2' | HO2' | 63.9° | 61.4° |
| C2' | C3' | O3' | C4' | 115.6° | 115.7° |
| C2' | C3' | O3' | H3' | 122.5° | 122.2° |
| C2' | C3' | C4' | H3' | 122.3° | 118.9° |
| C2' | C3' | O3' | HO3' | 180.0° | 64.3° |
| C2' | C3' | C4' | N4' | 32.8° | 24.0° |
| C2' | C3' | C4' | C5' | 87.3° | 142.8° |
| C2' | C3' | C4' | H4' | 156.9° | 94.9° |
| H2' | C2' | O2' | HO2' | 58.5° | 60.8° |
| H2' | C2' | C3' | O3' | 139.5° | 122.2° |
| H2' | C2' | C3' | C4' | 100.8° | 118.9° |
| H2' | C2' | C3' | H3' | 20.9° | 0.1° |
| O3' | C3' | C4' | H3' | 118.7° | 122.2° |
| O3' | C3' | C4' | N4' | 86.2° | 142.8° |
| O3' | C3' | C4' | C5' | 153.7° | 98.3° |
| O3' | C3' | C4' | H4' | 37.9° | 24.0° |
| C4' | C3' | O3' | HO3' | 64.5° | 180.0° |
| C3' | C4' | N4' | C5' | 123.7° | 118.9° |
| C3' | C4' | N4' | H4' | 120.5° | 118.8° |
| C3' | C4' | C5' | H4' | 120.6° | 122.4° |
| C3' | C4' | N4' | HN4' | 90.3° | 152.2° |
| C3' | C4' | C5' | O5' | 157.9° | 176.6° |
| C3' | C4' | C5' | H5'1 | 76.8° | 63.2° |
| C3' | C4' | C5' | H5'2 | 32.7° | 56.7° |
| H3' | C3' | O3' | HO3' | 57.5° | 57.8° |
| H3' | C3' | C4' | N4' | 155.1° | 95.0° |
| H3' | C3' | C4' | C5' | 35.0° | 23.8° |
| H3' | C3' | C4' | H4' | 80.8° | 146.2° |
| N4' | C4' | C5' | H4' | 124.2° | 122.3° |
| N4' | C4' | C5' | O5' | 42.8° | 61.4° |
| N4' | C4' | C5' | H5'1 | 168.1° | 178.5° |
| N4' | C4' | C5' | H5'2 | 82.4° | 58.6° |
| C5' | C4' | N4' | HN4' | 145.9° | 88.9° |
| C4' | C5' | O5' | H5'1 | 125.2° | 120.1° |
| C4' | C5' | O5' | H5'2 | 125.2° | 119.9° |
| C4' | C5' | H5'1 | H5'2 | 118.0° | 119.9° |
| C4' | C5' | O5' | HO5' | 180.0° | 180.0° |
| H4' | C4' | N4' | HN4' | 30.2° | 33.4° |
| H4' | C4' | C5' | O5' | 81.4° | 61.0° |
| H4' | C4' | C5' | H5'1 | 43.8° | 59.2° |
| H4' | C4' | C5' | H5'2 | 153.3° | 179.1° |
| O5' | C5' | H5'1 | H5'2 | 118.1° | 120.0° |
| H5'1 | C5' | O5' | HO5' | 54.8° | 59.9° |
| H5'2 | C5' | O5' | HO5' | 54.7° | 60.1° |
