ATR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| PB | O1B | doub | 1.48Å | 1.47Å | |
| PB | O2B | sing | 1.61Å | 1.48Å | |
| PB | O3B | sing | 1.61Å | 1.48Å | |
| PB | O3A | sing | 1.61Å | 1.62Å | |
| O2B | HOB2 | sing | 0.97Å | 0.95Å | |
| O3B | HOB3 | sing | 0.97Å | 0.95Å | |
| PA | O1A | doub | 1.48Å | 1.50Å | |
| PA | O2A | sing | 1.61Å | 1.51Å | |
| PA | O3A | sing | 1.61Å | 1.70Å | |
| PA | O5' | sing | 1.61Å | 1.69Å | |
| O2A | HOA2 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.39Å | |
| C5' | C4' | sing | 1.53Å | 1.41Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.11Å | |
| C4' | O4' | sing | 1.44Å | 1.41Å | |
| C4' | C3' | sing | 1.54Å | 1.57Å | |
| C4' | H4' | sing | 1.09Å | 1.11Å | |
| O4' | C1' | sing | 1.44Å | 1.46Å | |
| C3' | O3' | sing | 1.43Å | 1.48Å | |
| C3' | C2' | sing | 1.55Å | 1.57Å | |
| C3' | H3' | sing | 1.09Å | 1.12Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | O2' | sing | 1.43Å | 1.47Å | |
| C2' | C1' | sing | 1.54Å | 1.53Å | |
| C2' | H2' | sing | 1.09Å | 1.11Å | |
| O2' | P2' | sing | 1.61Å | 1.74Å | |
| P2' | O1P | doub | 1.48Å | 1.53Å | |
| P2' | O2P | sing | 1.61Å | 1.54Å | |
| P2' | O3P | sing | 1.61Å | 1.52Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å | |
| C1' | N9 | sing | 1.46Å | 1.48Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| N9 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.41Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.29Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.35Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.34Å | |
| C6 | N1 | doub | 1.33Å | 1.38Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.39Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1B | PB | O2B | 112.4° | 109.5° |
| O1B | PB | O3B | 111.8° | 109.5° |
| O1B | PB | O3A | 115.0° | 109.4° |
| O2B | PB | O3B | 116.2° | 109.4° |
| O2B | PB | O3A | 99.1° | 109.5° |
| PB | O2B | HOB2 | 112.4° | 106.8° |
| O3B | PB | O3A | 101.3° | 109.5° |
| PB | O3B | HOB3 | 111.9° | 106.8° |
| PB | O3A | PA | 137.4° | 106.8° |
| O1A | PA | O2A | 117.7° | 109.5° |
| O1A | PA | O3A | 109.6° | 109.4° |
| O1A | PA | O5' | 106.6° | 109.5° |
| O2A | PA | O3A | 115.3° | 109.5° |
| O2A | PA | O5' | 108.1° | 109.5° |
| PA | O2A | HOA2 | 117.6° | 106.8° |
| O3A | PA | O5' | 97.3° | 109.5° |
| PA | O5' | C5' | 110.5° | 106.8° |
| O5' | C5' | C4' | 114.8° | 109.5° |
| O5' | C5' | H5'1 | 110.3° | 109.5° |
| O5' | C5' | H5'2 | 110.2° | 109.5° |
| C4' | C5' | H5'1 | 110.3° | 109.5° |
| C4' | C5' | H5'2 | 110.3° | 109.5° |
| C5' | C4' | O4' | 97.0° | 110.4° |
| C5' | C4' | C3' | 116.8° | 110.5° |
| C5' | C4' | H4' | 111.3° | 110.4° |
| H5'1 | C5' | H5'2 | 99.9° | 109.4° |
| O4' | C4' | C3' | 103.4° | 104.8° |
| O4' | C4' | H4' | 123.2° | 110.4° |
| C4' | O4' | C1' | 105.0° | 105.3° |
| C3' | C4' | H4' | 105.6° | 110.3° |
| C4' | C3' | O3' | 116.8° | 110.6° |
| C4' | C3' | C2' | 102.0° | 104.1° |
| C4' | C3' | H3' | 110.2° | 110.5° |
| O4' | C1' | C2' | 113.4° | 104.9° |
| O4' | C1' | N9 | 110.6° | 110.4° |
| O4' | C1' | H1' | 106.2° | 110.4° |
| O3' | C3' | C2' | 110.8° | 110.5° |
| O3' | C3' | H3' | 101.4° | 110.4° |
| C3' | O3' | HO3' | 116.7° | 106.8° |
| C2' | C3' | H3' | 116.3° | 110.6° |
| C3' | C2' | O2' | 120.6° | 110.5° |
| C3' | C2' | C1' | 94.7° | 104.0° |
| C3' | C2' | H2' | 109.7° | 110.5° |
| O2' | C2' | C1' | 100.0° | 110.8° |
| O2' | C2' | H2' | 105.2° | 110.4° |
| C2' | O2' | P2' | 118.7° | 106.8° |
| C1' | C2' | H2' | 127.8° | 110.4° |
| C2' | C1' | N9 | 110.5° | 110.4° |
| C2' | C1' | H1' | 106.4° | 110.3° |
| O2' | P2' | O1P | 109.3° | 109.5° |
| O2' | P2' | O2P | 102.1° | 109.5° |
| O2' | P2' | O3P | 94.4° | 109.5° |
| O1P | P2' | O2P | 115.3° | 109.4° |
| O1P | P2' | O3P | 115.1° | 109.5° |
| O2P | P2' | O3P | 117.0° | 109.5° |
| P2' | O2P | HOP2 | 102.1° | 106.8° |
| P2' | O3P | HOP3 | 94.4° | 106.8° |
| N9 | C1' | H1' | 109.5° | 110.4° |
| C1' | N9 | C8 | 124.1° | 126.3° |
| C1' | N9 | C4 | 127.0° | 126.3° |
| C8 | N9 | C4 | 108.0° | 107.5° |
| N9 | C8 | N7 | 112.4° | 110.0° |
| N9 | C8 | H8 | 126.7° | 125.0° |
| N9 | C4 | C5 | 103.3° | 106.0° |
| N9 | C4 | N3 | 129.6° | 135.0° |
| N7 | C8 | H8 | 120.9° | 125.0° |
| C8 | N7 | C5 | 105.1° | 109.5° |
| N7 | C5 | C6 | 133.1° | 134.7° |
| N7 | C5 | C4 | 111.2° | 107.1° |
| C6 | C5 | C4 | 115.7° | 118.1° |
| C5 | C6 | N6 | 120.0° | 120.7° |
| C5 | C6 | N1 | 117.8° | 118.5° |
| C5 | C4 | N3 | 127.1° | 119.1° |
| N6 | C6 | N1 | 122.2° | 120.8° |
| C6 | N6 | HN61 | 120.0° | 120.0° |
| C6 | N6 | HN62 | 108.4° | 120.0° |
| C6 | N1 | C2 | 119.9° | 121.2° |
| HN61 | N6 | HN62 | 108.4° | 119.9° |
| N1 | C2 | N3 | 128.3° | 122.4° |
| N1 | C2 | H2 | 116.3° | 118.8° |
| N3 | C2 | H2 | 115.4° | 118.8° |
| C2 | N3 | C4 | 111.1° | 120.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1B | PB | O2B | O3B | 130.6° | 120.0° |
| O1B | PB | O2B | O3A | 121.9° | 120.0° |
| O1B | PB | O3B | O3A | 122.9° | 120.0° |
| O1B | PB | O2B | HOB2 | 179.9° | 60.0° |
| O1B | PB | O3B | HOB3 | 180.0° | 180.0° |
| O1B | PB | O3A | PA | 33.0° | 60.0° |
| O2B | PB | O3B | O3A | 106.1° | 120.0° |
| O2B | PB | O3B | HOB3 | 49.0° | 60.0° |
| O2B | PB | O3A | PA | 153.0° | 180.0° |
| O3B | PB | O2B | HOB2 | 49.3° | 60.0° |
| O3B | PB | O3A | PA | 87.8° | 60.0° |
| O3A | PB | O2B | HOB2 | 58.2° | 180.0° |
| O3A | PB | O3B | HOB3 | 57.1° | 60.0° |
| PB | O3A | PA | O1A | 140.6° | 60.0° |
| PB | O3A | PA | O2A | 5.2° | 60.0° |
| PB | O3A | PA | O5' | 108.8° | 180.0° |
| O1A | PA | O2A | O3A | 131.8° | 119.9° |
| O1A | PA | O2A | O5' | 120.7° | 120.0° |
| O1A | PA | O3A | O5' | 110.6° | 120.0° |
| O1A | PA | O2A | HOA2 | 180.0° | 180.0° |
| O1A | PA | O5' | C5' | 55.1° | 60.0° |
| O2A | PA | O3A | O5' | 114.0° | 120.0° |
| O2A | PA | O5' | C5' | 177.6° | 60.0° |
| O3A | PA | O2A | HOA2 | 48.2° | 60.0° |
| O3A | PA | O5' | C5' | 57.9° | 180.0° |
| O5' | PA | O2A | HOA2 | 59.3° | 60.0° |
| PA | O5' | C5' | C4' | 98.3° | 180.0° |
| PA | O5' | C5' | H5'1 | 27.0° | 60.0° |
| PA | O5' | C5' | H5'2 | 136.4° | 60.0° |
| O5' | C5' | C4' | H5'1 | 125.3° | 120.0° |
| O5' | C5' | C4' | H5'2 | 125.3° | 120.0° |
| O5' | C5' | H5'1 | H5'2 | 116.0° | 120.0° |
| O5' | C5' | C4' | O4' | 171.9° | 61.5° |
| O5' | C5' | C4' | C3' | 63.1° | 176.9° |
| O5' | C5' | C4' | H4' | 58.3° | 60.8° |
| C4' | C5' | H5'1 | H5'2 | 116.1° | 120.0° |
| C5' | C4' | O4' | C3' | 119.7° | 118.9° |
| C5' | C4' | O4' | H4' | 121.1° | 122.3° |
| C5' | C4' | C3' | H4' | 124.3° | 122.3° |
| C5' | C4' | O4' | C1' | 148.9° | 159.5° |
| C5' | C4' | C3' | O3' | 87.8° | 98.4° |
| C5' | C4' | C3' | C2' | 151.3° | 142.9° |
| C5' | C4' | C3' | H3' | 27.2° | 24.2° |
| H5'1 | C5' | C4' | O4' | 62.8° | 178.5° |
| H5'1 | C5' | C4' | C3' | 171.6° | 63.1° |
| H5'1 | C5' | C4' | H4' | 67.0° | 59.2° |
| H5'2 | C5' | C4' | O4' | 46.7° | 58.5° |
| H5'2 | C5' | C4' | C3' | 62.2° | 56.9° |
| H5'2 | C5' | C4' | H4' | 176.5° | 179.2° |
| O4' | C4' | C3' | H4' | 130.7° | 118.9° |
| O4' | C4' | C3' | O3' | 167.1° | 142.8° |
| O4' | C4' | C3' | C2' | 46.3° | 24.1° |
| O4' | C4' | C3' | H3' | 77.9° | 94.6° |
| C4' | O4' | C1' | C2' | 2.2° | 40.5° |
| C4' | O4' | C1' | N9 | 127.0° | 159.4° |
| C4' | O4' | C1' | H1' | 114.3° | 78.3° |
| C3' | C4' | O4' | C1' | 29.2° | 40.6° |
| C4' | C3' | O3' | C2' | 116.2° | 114.7° |
| C4' | C3' | O3' | H3' | 119.8° | 122.6° |
| C4' | C3' | C2' | H3' | 119.9° | 118.7° |
| C4' | C3' | O3' | HO3' | 179.9° | 61.4° |
| C4' | C3' | C2' | O2' | 64.3° | 118.8° |
| C4' | C3' | C2' | C1' | 40.3° | 0.2° |
| C4' | C3' | C2' | H2' | 173.4° | 118.7° |
| H4' | C4' | O4' | C1' | 89.9° | 78.2° |
| H4' | C4' | C3' | O3' | 36.5° | 23.9° |
| H4' | C4' | C3' | C2' | 84.4° | 94.8° |
| H4' | C4' | C3' | H3' | 151.5° | 146.5° |
| O4' | C1' | C2' | C3' | 25.2° | 23.8° |
| O4' | C1' | C2' | O2' | 97.0° | 142.6° |
| O4' | C1' | C2' | N9 | 124.8° | 118.9° |
| O4' | C1' | C2' | H1' | 116.4° | 118.9° |
| O4' | C1' | C2' | H2' | 144.7° | 94.7° |
| O4' | C1' | N9 | H1' | 116.7° | 122.3° |
| O4' | C1' | N9 | C8 | 134.9° | 27.0° |
| O4' | C1' | N9 | C4 | 33.1° | 153.0° |
| O3' | C3' | C2' | H3' | 115.1° | 122.6° |
| O3' | C3' | C2' | O2' | 60.7° | 0.1° |
| O3' | C3' | C2' | C1' | 165.2° | 118.9° |
| O3' | C3' | C2' | H2' | 61.7° | 122.6° |
| C2' | C3' | O3' | HO3' | 63.9° | 176.1° |
| C3' | C2' | O2' | C1' | 101.6° | 114.7° |
| C3' | C2' | O2' | H2' | 124.5° | 122.6° |
| C3' | C2' | C1' | H2' | 119.5° | 118.5° |
| C3' | C2' | O2' | P2' | 175.0° | 121.5° |
| C3' | C2' | C1' | N9 | 99.6° | 142.7° |
| C3' | C2' | C1' | H1' | 141.7° | 95.0° |
| H3' | C3' | O3' | HO3' | 60.2° | 61.2° |
| H3' | C3' | C2' | O2' | 175.8° | 122.5° |
| H3' | C3' | C2' | C1' | 79.7° | 118.5° |
| H3' | C3' | C2' | H2' | 53.4° | 0.0° |
| O2' | C2' | C1' | H2' | 118.3° | 122.7° |
| C2' | O2' | P2' | O1P | 92.3° | 60.0° |
| C2' | O2' | P2' | O2P | 30.3° | 180.0° |
| C2' | O2' | P2' | O3P | 149.1° | 60.0° |
| O2' | C2' | C1' | N9 | 138.2° | 98.5° |
| O2' | C2' | C1' | H1' | 19.4° | 23.7° |
| C1' | C2' | O2' | P2' | 83.4° | 123.8° |
| C2' | C1' | N9 | H1' | 116.9° | 122.2° |
| C2' | C1' | N9 | C8 | 98.7° | 88.5° |
| C2' | C1' | N9 | C4 | 93.4° | 91.5° |
| H2' | C2' | O2' | P2' | 50.5° | 1.1° |
| H2' | C2' | C1' | N9 | 19.9° | 24.2° |
| H2' | C2' | C1' | H1' | 98.8° | 146.4° |
| O2' | P2' | O1P | O2P | 114.3° | 120.1° |
| O2' | P2' | O1P | O3P | 104.7° | 120.0° |
| O2' | P2' | O2P | O3P | 101.4° | 120.0° |
| O2' | P2' | O2P | HOP2 | 180.0° | 180.0° |
| O2' | P2' | O3P | HOP3 | 179.9° | 60.0° |
| O1P | P2' | O2P | O3P | 140.2° | 120.0° |
| O1P | P2' | O2P | HOP2 | 61.6° | 60.0° |
| O1P | P2' | O3P | HOP3 | 66.2° | 179.9° |
| O2P | P2' | O3P | HOP3 | 74.1° | 60.0° |
| O3P | P2' | O2P | HOP2 | 78.6° | 60.0° |
| C1' | N9 | C8 | C4 | 169.9° | 180.0° |
| C1' | N9 | C8 | N7 | 168.4° | 180.0° |
| C1' | N9 | C8 | H8 | 11.6° | 0.0° |
| C1' | N9 | C4 | C5 | 167.6° | 179.8° |
| C1' | N9 | C4 | N3 | 10.8° | 0.0° |
| H1' | C1' | N9 | C8 | 18.2° | 149.3° |
| H1' | C1' | N9 | C4 | 149.8° | 30.7° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.3° | 0.2° |
| C8 | N9 | C4 | C5 | 2.0° | 0.2° |
| C8 | N9 | C4 | N3 | 179.6° | 180.0° |
| C4 | N9 | C8 | N7 | 1.5° | 0.0° |
| C4 | N9 | C8 | H8 | 178.5° | 180.0° |
| N9 | C4 | C5 | N7 | 1.9° | 0.3° |
| N9 | C4 | C5 | C6 | 177.0° | 179.6° |
| N9 | C4 | C5 | N3 | 178.5° | 179.8° |
| N9 | C4 | N3 | C2 | 176.7° | 180.0° |
| C8 | N7 | C5 | C6 | 177.5° | 179.5° |
| C8 | N7 | C5 | C4 | 1.0° | 0.3° |
| H8 | C8 | N7 | C5 | 179.7° | 179.8° |
| N7 | C5 | C6 | C4 | 178.5° | 179.1° |
| N7 | C5 | C6 | N6 | 0.5° | 0.7° |
| N7 | C5 | C6 | N1 | 178.9° | 179.6° |
| N7 | C5 | C4 | N3 | 179.7° | 179.8° |
| C5 | C6 | N6 | N1 | 179.4° | 179.7° |
| C5 | C6 | N6 | HN61 | 180.0° | 179.7° |
| C5 | C6 | N6 | HN62 | 54.8° | 0.5° |
| C5 | C6 | N1 | C2 | 0.6° | 0.3° |
| C6 | C5 | C4 | N3 | 1.5° | 0.5° |
| C4 | C5 | C6 | N6 | 179.0° | 179.8° |
| C4 | C5 | C6 | N1 | 0.4° | 0.5° |
| C5 | C4 | N3 | C2 | 1.3° | 0.2° |
| C6 | N6 | HN61 | HN62 | 125.2° | 179.7° |
| N6 | C6 | N1 | C2 | 180.0° | 180.0° |
| N1 | C6 | N6 | HN61 | 0.6° | 0.0° |
| N1 | C6 | N6 | HN62 | 124.6° | 179.8° |
| C6 | N1 | C2 | N3 | 0.8° | 0.0° |
| C6 | N1 | C2 | H2 | 179.2° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| H2 | C2 | N3 | C4 | 179.9° | 180.0° |
