112
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NS | C2S | sing | 1.35Å | 1.33Å | |
| NS | HNS1 | sing | 0.97Å | 1.02Å | |
| NS | HNS2 | sing | 0.97Å | 1.02Å | |
| C2S | O2S | doub | 1.21Å | 1.24Å | |
| C2S | C1S | sing | 1.51Å | 1.53Å | |
| C1S | S1G | sing | 1.81Å | 1.82Å | |
| C1S | H1S1 | sing | 1.09Å | 1.11Å | |
| C1S | H1S2 | sing | 1.09Å | 1.12Å | |
| PG | S1G | sing | 2.12Å | 2.02Å | |
| PG | O2G | sing | 1.61Å | 1.47Å | |
| PG | O3G | doub | 1.48Å | 1.48Å | |
| PG | O3B | sing | 1.61Å | 1.53Å | |
| O2G | HOG2 | sing | 0.97Å | 0.95Å | |
| PB | O1B | doub | 1.48Å | 1.48Å | |
| PB | O2B | sing | 1.61Å | 1.47Å | |
| PB | O3B | sing | 1.61Å | 1.53Å | |
| PB | O3A | sing | 1.61Å | 1.52Å | |
| O2B | HOB2 | sing | 0.97Å | 0.95Å | |
| PA | O1A | doub | 1.48Å | 1.49Å | |
| PA | O2A | sing | 1.61Å | 1.49Å | |
| PA | O3A | sing | 1.61Å | 1.52Å | |
| PA | O5' | sing | 1.61Å | 1.64Å | |
| O2A | HOA2 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.45Å | |
| C5' | C4' | sing | 1.53Å | 1.51Å | |
| C5' | H5'1 | sing | 1.09Å | 1.11Å | |
| C5' | H5'2 | sing | 1.09Å | 1.12Å | |
| C4' | O4' | sing | 1.44Å | 1.45Å | |
| C4' | C3' | sing | 1.54Å | 1.52Å | |
| C4' | H4' | sing | 1.09Å | 1.12Å | |
| O4' | C1' | sing | 1.44Å | 1.42Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C2' | sing | 1.55Å | 1.52Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | O2' | sing | 1.43Å | 1.41Å | |
| C2' | C1' | sing | 1.55Å | 1.53Å | |
| C2' | H2' | sing | 1.09Å | 1.11Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C1' | N9 | sing | 1.46Å | 1.47Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| N9 | C8 | sing | 1.36Å | 1.38Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| N7 | C5 | sing | 1.35Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.34Å | |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2S | NS | HNS1 | 123.8° | 120.0° |
| C2S | NS | HNS2 | 116.1° | 120.0° |
| NS | C2S | O2S | 116.1° | 120.0° |
| NS | C2S | C1S | 123.8° | 120.1° |
| HNS1 | NS | HNS2 | 120.1° | 120.0° |
| O2S | C2S | C1S | 120.0° | 120.0° |
| C2S | C1S | S1G | 116.0° | 109.5° |
| C2S | C1S | H1S1 | 109.9° | 109.4° |
| C2S | C1S | H1S2 | 109.9° | 109.4° |
| S1G | C1S | H1S1 | 109.8° | 109.5° |
| S1G | C1S | H1S2 | 109.8° | 109.5° |
| C1S | S1G | PG | 103.9° | 100.0° |
| H1S1 | C1S | H1S2 | 100.4° | 109.5° |
| S1G | PG | O2G | 110.4° | 109.5° |
| S1G | PG | O3G | 112.0° | 109.4° |
| S1G | PG | O3B | 111.1° | 109.5° |
| O2G | PG | O3G | 114.5° | 109.5° |
| O2G | PG | O3B | 104.5° | 109.5° |
| PG | O2G | HOG2 | 110.3° | 106.8° |
| O3G | PG | O3B | 103.9° | 109.5° |
| PG | O3B | PB | 137.0° | 106.8° |
| O1B | PB | O2B | 118.7° | 109.4° |
| O1B | PB | O3B | 113.7° | 109.6° |
| O1B | PB | O3A | 110.2° | 109.4° |
| O2B | PB | O3B | 109.3° | 109.5° |
| O2B | PB | O3A | 107.9° | 109.4° |
| PB | O2B | HOB2 | 118.6° | 106.8° |
| O3B | PB | O3A | 94.3° | 109.5° |
| PB | O3A | PA | 131.5° | 106.9° |
| O1A | PA | O2A | 120.6° | 109.5° |
| O1A | PA | O3A | 106.4° | 109.4° |
| O1A | PA | O5' | 109.4° | 109.5° |
| O2A | PA | O3A | 109.5° | 109.4° |
| O2A | PA | O5' | 106.4° | 109.5° |
| PA | O2A | HOA2 | 120.5° | 106.8° |
| O3A | PA | O5' | 103.2° | 109.5° |
| PA | O5' | C5' | 124.4° | 106.8° |
| O5' | C5' | C4' | 117.0° | 109.5° |
| O5' | C5' | H5'1 | 109.5° | 109.5° |
| O5' | C5' | H5'2 | 109.5° | 109.5° |
| C4' | C5' | H5'1 | 109.5° | 109.5° |
| C4' | C5' | H5'2 | 109.4° | 109.4° |
| C5' | C4' | O4' | 109.0° | 109.9° |
| C5' | C4' | C3' | 116.0° | 109.9° |
| C5' | C4' | H4' | 103.7° | 109.9° |
| H5'1 | C5' | H5'2 | 100.7° | 109.5° |
| O4' | C4' | C3' | 104.0° | 107.4° |
| O4' | C4' | H4' | 115.8° | 109.8° |
| C4' | O4' | C1' | 109.8° | 107.0° |
| C3' | C4' | H4' | 108.8° | 109.8° |
| C4' | C3' | O3' | 112.1° | 110.8° |
| C4' | C3' | C2' | 101.9° | 104.0° |
| C4' | C3' | H3' | 113.2° | 110.4° |
| O4' | C1' | C2' | 106.9° | 103.5° |
| O4' | C1' | N9 | 109.2° | 110.6° |
| O4' | C1' | H1' | 113.2° | 110.6° |
| O3' | C3' | C2' | 110.9° | 110.5° |
| O3' | C3' | H3' | 104.6° | 110.4° |
| C3' | O3' | HO3' | 112.1° | 106.9° |
| C2' | C3' | H3' | 114.3° | 110.5° |
| C3' | C2' | O2' | 111.6° | 110.9° |
| C3' | C2' | C1' | 101.6° | 102.2° |
| C3' | C2' | H2' | 113.3° | 111.0° |
| O2' | C2' | C1' | 109.6° | 110.9° |
| O2' | C2' | H2' | 105.7° | 110.8° |
| C2' | O2' | HO2' | 111.6° | 106.8° |
| C1' | C2' | H2' | 115.1° | 110.9° |
| C2' | C1' | N9 | 114.4° | 110.8° |
| C2' | C1' | H1' | 107.8° | 110.6° |
| N9 | C1' | H1' | 105.5° | 110.6° |
| C1' | N9 | C8 | 128.0° | 126.2° |
| C1' | N9 | C4 | 126.5° | 126.3° |
| C8 | N9 | C4 | 105.5° | 107.5° |
| N9 | C8 | N7 | 113.8° | 109.9° |
| N9 | C8 | H8 | 125.1° | 125.1° |
| N9 | C4 | C5 | 106.0° | 106.0° |
| N9 | C4 | N3 | 127.5° | 134.9° |
| N7 | C8 | H8 | 121.1° | 125.0° |
| C8 | N7 | C5 | 104.1° | 109.5° |
| N7 | C5 | C6 | 132.3° | 134.7° |
| N7 | C5 | C4 | 110.6° | 107.2° |
| C6 | C5 | C4 | 117.1° | 118.2° |
| C5 | C6 | N6 | 123.9° | 120.8° |
| C5 | C6 | N1 | 117.8° | 118.5° |
| C5 | C4 | N3 | 126.5° | 119.1° |
| N6 | C6 | N1 | 118.3° | 120.7° |
| C6 | N6 | HN61 | 123.8° | 120.0° |
| C6 | N6 | HN62 | 107.1° | 120.0° |
| C6 | N1 | C2 | 118.3° | 121.2° |
| HN61 | N6 | HN62 | 107.2° | 119.9° |
| N1 | C2 | N3 | 129.5° | 122.4° |
| N1 | C2 | H2 | 115.6° | 118.7° |
| N3 | C2 | H2 | 114.9° | 118.8° |
| C2 | N3 | C4 | 110.7° | 120.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2S | NS | HNS1 | HNS2 | 179.9° | 179.8° |
| NS | C2S | O2S | C1S | 179.8° | 179.9° |
| NS | C2S | C1S | S1G | 89.0° | 179.9° |
| NS | C2S | C1S | H1S1 | 36.3° | 60.1° |
| NS | C2S | C1S | H1S2 | 145.8° | 59.9° |
| HNS1 | NS | C2S | O2S | 0.2° | 0.1° |
| HNS1 | NS | C2S | C1S | 179.9° | 180.0° |
| HNS2 | NS | C2S | O2S | 180.0° | 179.7° |
| HNS2 | NS | C2S | C1S | 0.2° | 0.1° |
| O2S | C2S | C1S | S1G | 90.8° | 0.1° |
| O2S | C2S | C1S | H1S1 | 144.0° | 120.1° |
| O2S | C2S | C1S | H1S2 | 34.4° | 119.9° |
| C2S | C1S | S1G | H1S1 | 125.3° | 119.9° |
| C2S | C1S | S1G | H1S2 | 125.2° | 120.0° |
| C2S | C1S | H1S1 | H1S2 | 115.7° | 119.9° |
| C2S | C1S | S1G | PG | 92.0° | 180.0° |
| S1G | C1S | H1S1 | H1S2 | 115.6° | 120.1° |
| C1S | S1G | PG | O2G | 60.1° | 60.0° |
| C1S | S1G | PG | O3G | 171.1° | 60.0° |
| C1S | S1G | PG | O3B | 55.4° | 180.0° |
| H1S1 | C1S | S1G | PG | 142.7° | 60.1° |
| H1S2 | C1S | S1G | PG | 33.3° | 60.0° |
| S1G | PG | O2G | O3G | 127.5° | 120.0° |
| S1G | PG | O2G | O3B | 119.6° | 120.0° |
| S1G | PG | O3G | O3B | 120.0° | 120.0° |
| S1G | PG | O2G | HOG2 | 180.0° | 59.9° |
| S1G | PG | O3B | PB | 82.0° | 180.0° |
| O2G | PG | O3G | O3B | 113.4° | 120.0° |
| O2G | PG | O3B | PB | 37.1° | 60.0° |
| O3G | PG | O2G | HOG2 | 52.5° | 179.9° |
| O3G | PG | O3B | PB | 157.4° | 60.1° |
| O3B | PG | O2G | HOG2 | 60.4° | 60.1° |
| PG | O3B | PB | O1B | 122.4° | 59.9° |
| PG | O3B | PB | O2B | 12.7° | 60.0° |
| PG | O3B | PB | O3A | 123.4° | 180.0° |
| O1B | PB | O2B | O3B | 132.5° | 120.1° |
| O1B | PB | O2B | O3A | 126.2° | 119.9° |
| O1B | PB | O3B | O3A | 114.3° | 120.0° |
| O1B | PB | O2B | HOB2 | 180.0° | 179.9° |
| O1B | PB | O3A | PA | 67.7° | 59.9° |
| O2B | PB | O3B | O3A | 110.7° | 120.0° |
| O2B | PB | O3A | PA | 63.3° | 60.0° |
| O3B | PB | O2B | HOB2 | 47.5° | 60.0° |
| O3B | PB | O3A | PA | 175.2° | 180.0° |
| O3A | PB | O2B | HOB2 | 53.8° | 60.1° |
| PB | O3A | PA | O1A | 74.6° | 60.0° |
| PB | O3A | PA | O2A | 57.2° | 60.0° |
| PB | O3A | PA | O5' | 170.2° | 180.0° |
| O1A | PA | O2A | O3A | 123.8° | 120.0° |
| O1A | PA | O2A | O5' | 125.3° | 120.0° |
| O1A | PA | O3A | O5' | 115.2° | 120.0° |
| O1A | PA | O2A | HOA2 | 180.0° | 180.0° |
| O1A | PA | O5' | C5' | 91.6° | 60.0° |
| O2A | PA | O3A | O5' | 113.0° | 120.0° |
| O2A | PA | O5' | C5' | 136.6° | 60.0° |
| O3A | PA | O2A | HOA2 | 56.2° | 60.0° |
| O3A | PA | O5' | C5' | 21.3° | 180.0° |
| O5' | PA | O2A | HOA2 | 54.7° | 60.0° |
| PA | O5' | C5' | C4' | 150.2° | 180.0° |
| PA | O5' | C5' | H5'1 | 24.9° | 60.0° |
| PA | O5' | C5' | H5'2 | 84.6° | 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 | 115.3° | 120.0° |
| O5' | C5' | C4' | O4' | 53.6° | 61.7° |
| O5' | C5' | C4' | C3' | 63.3° | 179.7° |
| O5' | C5' | C4' | H4' | 177.5° | 59.3° |
| C4' | C5' | H5'1 | H5'2 | 115.2° | 120.0° |
| C5' | C4' | O4' | C3' | 124.3° | 119.6° |
| C5' | C4' | O4' | H4' | 116.4° | 121.0° |
| C5' | C4' | C3' | H4' | 116.4° | 121.1° |
| C5' | C4' | O4' | C1' | 146.0° | 146.0° |
| C5' | C4' | C3' | O3' | 84.6° | 119.8° |
| C5' | C4' | C3' | C2' | 156.8° | 121.4° |
| C5' | C4' | C3' | H3' | 33.5° | 2.8° |
| H5'1 | C5' | C4' | O4' | 178.9° | 58.3° |
| H5'1 | C5' | C4' | C3' | 62.0° | 59.7° |
| H5'1 | C5' | C4' | H4' | 57.2° | 179.3° |
| H5'2 | C5' | C4' | O4' | 71.6° | 178.3° |
| H5'2 | C5' | C4' | C3' | 171.5° | 60.3° |
| H5'2 | C5' | C4' | H4' | 52.2° | 60.7° |
| O4' | C4' | C3' | H4' | 123.9° | 119.4° |
| O4' | C4' | C3' | O3' | 155.8° | 120.6° |
| O4' | C4' | C3' | C2' | 37.1° | 1.9° |
| O4' | C4' | C3' | H3' | 86.1° | 116.7° |
| C4' | O4' | C1' | C2' | 2.8° | 40.0° |
| C4' | O4' | C1' | N9 | 121.5° | 158.7° |
| C4' | O4' | C1' | H1' | 121.3° | 78.4° |
| C3' | C4' | O4' | C1' | 21.6° | 26.4° |
| C4' | C3' | O3' | C2' | 113.2° | 114.7° |
| C4' | C3' | O3' | H3' | 123.1° | 122.7° |
| C4' | C3' | C2' | H3' | 122.5° | 118.5° |
| C4' | C3' | O3' | HO3' | 179.9° | 176.2° |
| C4' | C3' | C2' | O2' | 78.9° | 139.2° |
| C4' | C3' | C2' | C1' | 37.8° | 21.0° |
| C4' | C3' | C2' | H2' | 161.9° | 97.2° |
| H4' | C4' | O4' | C1' | 97.6° | 93.0° |
| H4' | C4' | C3' | O3' | 31.9° | 1.2° |
| H4' | C4' | C3' | C2' | 86.8° | 117.5° |
| H4' | C4' | C3' | H3' | 149.9° | 123.9° |
| O4' | C1' | C2' | C3' | 25.9° | 37.1° |
| O4' | C1' | C2' | O2' | 92.3° | 155.3° |
| O4' | C1' | C2' | N9 | 121.0° | 118.6° |
| O4' | C1' | C2' | H1' | 122.0° | 118.4° |
| O4' | C1' | C2' | H2' | 148.7° | 81.2° |
| O4' | C1' | N9 | H1' | 121.9° | 122.9° |
| O4' | C1' | N9 | C8 | 36.9° | 28.6° |
| O4' | C1' | N9 | C4 | 143.6° | 151.8° |
| O3' | C3' | C2' | H3' | 118.0° | 122.5° |
| O3' | C3' | C2' | O2' | 40.5° | 20.3° |
| O3' | C3' | C2' | C1' | 157.3° | 98.0° |
| O3' | C3' | C2' | H2' | 78.6° | 143.8° |
| C2' | C3' | O3' | HO3' | 66.7° | 61.5° |
| C3' | C2' | O2' | C1' | 111.8° | 112.8° |
| C3' | C2' | O2' | H2' | 123.6° | 123.7° |
| C3' | C2' | C1' | H2' | 122.9° | 118.3° |
| C3' | C2' | O2' | HO2' | 180.0° | 67.3° |
| C3' | C2' | C1' | N9 | 95.1° | 155.7° |
| C3' | C2' | C1' | H1' | 147.9° | 81.4° |
| H3' | C3' | O3' | HO3' | 57.0° | 61.1° |
| H3' | C3' | C2' | O2' | 158.5° | 102.3° |
| H3' | C3' | C2' | C1' | 84.7° | 139.5° |
| H3' | C3' | C2' | H2' | 39.3° | 21.3° |
| O2' | C2' | C1' | H2' | 119.0° | 123.5° |
| O2' | C2' | C1' | N9 | 146.7° | 86.1° |
| O2' | C2' | C1' | H1' | 29.7° | 36.8° |
| C1' | C2' | O2' | HO2' | 68.2° | 179.9° |
| C2' | C1' | N9 | H1' | 118.3° | 123.0° |
| C2' | C1' | N9 | C8 | 82.9° | 85.6° |
| C2' | C1' | N9 | C4 | 96.6° | 94.0° |
| H2' | C2' | O2' | HO2' | 56.4° | 56.3° |
| H2' | C2' | C1' | N9 | 27.7° | 37.4° |
| H2' | C2' | C1' | H1' | 89.3° | 160.3° |
| C1' | N9 | C8 | C4 | 179.6° | 179.7° |
| C1' | N9 | C8 | N7 | 179.4° | 180.0° |
| C1' | N9 | C8 | H8 | 0.6° | 0.0° |
| C1' | N9 | C4 | C5 | 179.4° | 179.9° |
| C1' | N9 | C4 | N3 | 0.6° | 0.9° |
| H1' | C1' | N9 | C8 | 158.8° | 151.4° |
| H1' | C1' | N9 | C4 | 21.7° | 28.9° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | C5 | 0.0° | 0.0° |
| C8 | N9 | C4 | C5 | 0.2° | 0.4° |
| C8 | N9 | C4 | N3 | 179.8° | 179.4° |
| C4 | N9 | C8 | N7 | 0.2° | 0.3° |
| C4 | N9 | C8 | H8 | 179.8° | 179.7° |
| N9 | C4 | C5 | N7 | 0.2° | 0.4° |
| N9 | C4 | C5 | C6 | 179.8° | 179.8° |
| N9 | C4 | C5 | N3 | 180.0° | 179.2° |
| N9 | C4 | N3 | C2 | 179.9° | 179.5° |
| C8 | N7 | C5 | C6 | 179.8° | 180.0° |
| C8 | N7 | C5 | C4 | 0.1° | 0.3° |
| H8 | C8 | N7 | C5 | 179.9° | 179.9° |
| N7 | C5 | C6 | C4 | 179.9° | 179.7° |
| N7 | C5 | C6 | N6 | 0.3° | 0.0° |
| N7 | C5 | C6 | N1 | 179.8° | 180.0° |
| N7 | C5 | C4 | N3 | 179.8° | 179.6° |
| C5 | C6 | N6 | N1 | 179.9° | 180.0° |
| C5 | C6 | N6 | HN61 | 180.0° | 180.0° |
| C5 | C6 | N6 | HN62 | 54.7° | 0.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | N3 | 0.2° | 0.6° |
| C4 | C5 | C6 | N6 | 179.6° | 179.7° |
| C4 | C5 | C6 | N1 | 0.2° | 0.3° |
| C5 | C4 | N3 | C2 | 0.1° | 0.6° |
| C6 | N6 | HN61 | HN62 | 125.3° | 180.0° |
| N6 | C6 | N1 | C2 | 179.7° | 180.0° |
| N1 | C6 | N6 | HN61 | 0.2° | 0.0° |
| N1 | C6 | N6 | HN62 | 125.1° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.3° |
| H2 | C2 | N3 | C4 | 180.0° | 179.7° |
