PGS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| PA | O1A | doub | 1.48Å | 1.46Å | |
| PA | O2A | sing | 1.61Å | 1.47Å | |
| PA | O3A | sing | 1.61Å | 1.45Å | |
| PA | O5' | sing | 1.61Å | 1.57Å | |
| O2A | HOA2 | sing | 0.97Å | 0.95Å | |
| O3A | HOA3 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.32Å | |
| C5' | C4' | sing | 1.53Å | 1.37Å | |
| C5' | H5'1 | sing | 1.09Å | 1.09Å | |
| C5' | H5'2 | sing | 1.09Å | 1.08Å | |
| C4' | O4' | sing | 1.44Å | 1.42Å | |
| C4' | C3' | sing | 1.54Å | 1.52Å | |
| C4' | H4' | sing | 1.09Å | 1.09Å | |
| O4' | C1' | sing | 1.44Å | 1.39Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C2' | sing | 1.55Å | 1.51Å | |
| C3' | H3' | sing | 1.09Å | 1.08Å | |
| O3' | HO3' | sing | 0.97Å | 0.97Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | C1' | sing | 1.55Å | 1.52Å | |
| C2' | H2' | sing | 1.09Å | 1.09Å | |
| O2' | HO2' | sing | 0.97Å | 0.96Å | |
| C1' | N9 | sing | 1.46Å | 1.39Å | |
| C1' | H1' | sing | 1.09Å | 1.09Å | |
| N9 | C8 | sing | 1.36Å | 1.40Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.29Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.09Å | |
| N7 | C5 | sing | 1.35Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.36Å | Aromatic |
| C6 | S6 | sing | 1.76Å | 1.82Å | |
| C6 | N1 | doub | 1.33Å | 1.38Å | Aromatic |
| S6 | P | sing | 2.12Å | 1.85Å | |
| P | O1P | doub | 1.48Å | 1.50Å | |
| P | O2P | sing | 1.61Å | 1.50Å | |
| P | O3P | sing | 1.61Å | 1.48Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å | |
| N1 | C2 | sing | 1.32Å | 1.37Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.01Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | 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) |
| O1A | PA | O2A | 110.2° | 109.5° |
| O1A | PA | O3A | 110.3° | 109.5° |
| O1A | PA | O5' | 108.5° | 109.5° |
| O2A | PA | O3A | 110.8° | 109.4° |
| O2A | PA | O5' | 108.9° | 109.5° |
| PA | O2A | HOA2 | 110.1° | 106.8° |
| O3A | PA | O5' | 108.1° | 109.5° |
| PA | O3A | HOA3 | 110.3° | 106.8° |
| PA | O5' | C5' | 120.4° | 106.8° |
| O5' | C5' | C4' | 103.7° | 109.5° |
| O5' | C5' | H5'1 | 111.2° | 109.5° |
| O5' | C5' | H5'2 | 117.1° | 109.4° |
| C4' | C5' | H5'1 | 108.5° | 109.5° |
| C4' | C5' | H5'2 | 107.0° | 109.5° |
| C5' | C4' | O4' | 99.7° | 110.0° |
| C5' | C4' | C3' | 113.4° | 109.9° |
| C5' | C4' | H4' | 109.3° | 109.9° |
| H5'1 | C5' | H5'2 | 108.9° | 109.5° |
| O4' | C4' | C3' | 115.5° | 107.3° |
| O4' | C4' | H4' | 109.7° | 109.8° |
| C4' | O4' | C1' | 102.2° | 107.0° |
| C3' | C4' | H4' | 108.9° | 109.9° |
| C4' | C3' | O3' | 108.4° | 110.5° |
| C4' | C3' | C2' | 93.9° | 104.3° |
| C4' | C3' | H3' | 119.3° | 110.5° |
| O4' | C1' | C2' | 100.8° | 103.5° |
| O4' | C1' | N9 | 107.4° | 110.6° |
| O4' | C1' | H1' | 114.4° | 110.6° |
| O3' | C3' | C2' | 101.5° | 110.5° |
| O3' | C3' | H3' | 112.7° | 110.4° |
| C3' | O3' | HO3' | 108.9° | 106.8° |
| C2' | C3' | H3' | 118.4° | 110.5° |
| C3' | C2' | O2' | 115.8° | 111.0° |
| C3' | C2' | C1' | 106.8° | 102.0° |
| C3' | C2' | H2' | 106.8° | 111.0° |
| O2' | C2' | C1' | 106.7° | 110.9° |
| O2' | C2' | H2' | 109.4° | 110.8° |
| C2' | O2' | HO2' | 105.0° | 106.8° |
| C1' | C2' | H2' | 111.3° | 110.9° |
| C2' | C1' | N9 | 106.1° | 110.7° |
| C2' | C1' | H1' | 112.6° | 110.6° |
| N9 | C1' | H1' | 114.4° | 110.6° |
| C1' | N9 | C8 | 129.0° | 126.3° |
| C1' | N9 | C4 | 124.6° | 126.2° |
| C8 | N9 | C4 | 104.9° | 107.5° |
| N9 | C8 | N7 | 113.5° | 110.0° |
| N9 | C8 | H8 | 123.7° | 125.0° |
| N9 | C4 | C5 | 106.2° | 106.0° |
| N9 | C4 | N3 | 126.1° | 135.0° |
| N7 | C8 | H8 | 122.8° | 125.0° |
| C8 | N7 | C5 | 104.2° | 109.4° |
| N7 | C5 | C6 | 128.4° | 134.7° |
| N7 | C5 | C4 | 111.2° | 107.2° |
| C6 | C5 | C4 | 120.4° | 118.2° |
| C5 | C6 | S6 | 127.7° | 120.8° |
| C5 | C6 | N1 | 111.8° | 118.4° |
| C5 | C4 | N3 | 127.7° | 119.1° |
| S6 | C6 | N1 | 120.2° | 120.8° |
| C6 | S6 | P | 122.7° | 100.0° |
| C6 | N1 | C2 | 124.1° | 121.2° |
| C6 | N1 | HN1 | 119.8° | 119.4° |
| S6 | P | O1P | 105.3° | 109.5° |
| S6 | P | O2P | 108.3° | 109.5° |
| S6 | P | O3P | 110.9° | 109.5° |
| O1P | P | O2P | 112.0° | 109.5° |
| O1P | P | O3P | 109.9° | 109.4° |
| O2P | P | O3P | 110.3° | 109.5° |
| P | O2P | HOP2 | 108.3° | 106.8° |
| P | O3P | HOP3 | 111.0° | 106.8° |
| C2 | N1 | HN1 | 116.1° | 119.4° |
| N1 | C2 | N3 | 123.9° | 122.5° |
| N1 | C2 | H2 | 119.5° | 118.8° |
| N3 | C2 | H2 | 116.6° | 118.7° |
| C2 | N3 | C4 | 112.1° | 120.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | PA | O2A | O3A | 122.3° | 120.0° |
| O1A | PA | O2A | O5' | 118.9° | 120.0° |
| O1A | PA | O3A | O5' | 118.5° | 120.0° |
| O1A | PA | O2A | HOA2 | 180.0° | 60.0° |
| O1A | PA | O3A | HOA3 | 180.0° | 180.0° |
| O1A | PA | O5' | C5' | 149.5° | 55.1° |
| O2A | PA | O3A | O5' | 119.3° | 120.0° |
| O2A | PA | O3A | HOA3 | 57.8° | 60.0° |
| O2A | PA | O5' | C5' | 29.6° | 175.0° |
| O3A | PA | O2A | HOA2 | 57.7° | 60.0° |
| O3A | PA | O5' | C5' | 90.9° | 65.0° |
| O5' | PA | O2A | HOA2 | 61.1° | 180.0° |
| O5' | PA | O3A | HOA3 | 61.5° | 60.0° |
| PA | O5' | C5' | C4' | 142.4° | 180.0° |
| PA | O5' | C5' | H5'1 | 26.0° | 60.0° |
| PA | O5' | C5' | H5'2 | 100.0° | 60.0° |
| O5' | C5' | C4' | H5'1 | 118.3° | 120.0° |
| O5' | C5' | C4' | H5'2 | 124.4° | 119.9° |
| O5' | C5' | H5'1 | H5'2 | 130.5° | 119.9° |
| O5' | C5' | C4' | O4' | 54.8° | 67.0° |
| O5' | C5' | C4' | C3' | 68.6° | 175.0° |
| O5' | C5' | C4' | H4' | 169.7° | 54.0° |
| C4' | C5' | H5'1 | H5'2 | 116.1° | 120.0° |
| C5' | C4' | O4' | C3' | 121.9° | 119.5° |
| C5' | C4' | O4' | H4' | 114.7° | 121.0° |
| C5' | C4' | C3' | H4' | 121.9° | 121.0° |
| C5' | C4' | O4' | C1' | 146.9° | 146.0° |
| C5' | C4' | C3' | O3' | 145.7° | 119.7° |
| C5' | C4' | C3' | C2' | 110.8° | 121.6° |
| C5' | C4' | C3' | H3' | 15.0° | 2.8° |
| H5'1 | C5' | C4' | O4' | 63.6° | 173.0° |
| H5'1 | C5' | C4' | C3' | 173.0° | 55.0° |
| H5'1 | C5' | C4' | H4' | 51.4° | 66.0° |
| H5'2 | C5' | C4' | O4' | 179.1° | 52.9° |
| H5'2 | C5' | C4' | C3' | 55.8° | 65.0° |
| H5'2 | C5' | C4' | H4' | 65.9° | 174.0° |
| O4' | C4' | C3' | H4' | 123.9° | 119.4° |
| O4' | C4' | C3' | O3' | 100.1° | 120.7° |
| O4' | C4' | C3' | C2' | 3.4° | 1.9° |
| O4' | C4' | C3' | H3' | 129.2° | 116.8° |
| C4' | O4' | C1' | C2' | 40.6° | 40.0° |
| C4' | O4' | C1' | N9 | 151.4° | 158.7° |
| C4' | O4' | C1' | H1' | 80.4° | 78.4° |
| C3' | C4' | O4' | C1' | 25.0° | 26.5° |
| C4' | C3' | O3' | C2' | 98.1° | 114.9° |
| C4' | C3' | O3' | H3' | 134.2° | 122.5° |
| C4' | C3' | C2' | H3' | 126.5° | 118.7° |
| C4' | C3' | O3' | HO3' | 53.8° | 178.1° |
| C4' | C3' | C2' | O2' | 147.1° | 139.1° |
| C4' | C3' | C2' | C1' | 28.5° | 20.9° |
| C4' | C3' | C2' | H2' | 90.7° | 97.3° |
| H4' | C4' | O4' | C1' | 98.4° | 92.9° |
| H4' | C4' | C3' | O3' | 23.8° | 1.3° |
| H4' | C4' | C3' | C2' | 127.3° | 117.5° |
| H4' | C4' | C3' | H3' | 106.9° | 123.8° |
| O4' | C1' | C2' | C3' | 46.4° | 37.0° |
| O4' | C1' | C2' | O2' | 170.9° | 155.3° |
| O4' | C1' | C2' | N9 | 111.9° | 118.6° |
| O4' | C1' | C2' | H1' | 122.3° | 118.5° |
| O4' | C1' | C2' | H2' | 69.8° | 81.2° |
| O4' | C1' | N9 | H1' | 128.1° | 122.9° |
| O4' | C1' | N9 | C8 | 8.8° | 23.5° |
| O4' | C1' | N9 | C4 | 155.2° | 156.7° |
| O3' | C3' | C2' | H3' | 123.9° | 122.5° |
| O3' | C3' | C2' | O2' | 37.5° | 20.4° |
| O3' | C3' | C2' | C1' | 81.2° | 97.8° |
| O3' | C3' | C2' | H2' | 159.6° | 144.0° |
| C2' | C3' | O3' | HO3' | 151.9° | 63.2° |
| C3' | C2' | O2' | C1' | 118.7° | 112.6° |
| C3' | C2' | O2' | H2' | 120.7° | 123.8° |
| C3' | C2' | C1' | H2' | 116.2° | 118.2° |
| C3' | C2' | O2' | HO2' | 143.7° | 67.4° |
| C3' | C2' | C1' | N9 | 158.3° | 155.6° |
| C3' | C2' | C1' | H1' | 75.8° | 81.5° |
| H3' | C3' | O3' | HO3' | 80.4° | 59.4° |
| H3' | C3' | C2' | O2' | 86.4° | 102.2° |
| H3' | C3' | C2' | C1' | 155.0° | 139.6° |
| H3' | C3' | C2' | H2' | 35.7° | 21.5° |
| O2' | C2' | C1' | H2' | 119.3° | 123.5° |
| O2' | C2' | C1' | N9 | 77.3° | 86.2° |
| O2' | C2' | C1' | H1' | 48.6° | 36.8° |
| C1' | C2' | O2' | HO2' | 24.9° | 180.0° |
| C2' | C1' | N9 | H1' | 124.7° | 122.9° |
| C2' | C1' | N9 | C8 | 98.3° | 90.6° |
| C2' | C1' | N9 | C4 | 97.7° | 89.1° |
| H2' | C2' | O2' | HO2' | 95.6° | 56.4° |
| H2' | C2' | C1' | N9 | 42.1° | 37.4° |
| H2' | C2' | C1' | H1' | 168.0° | 160.3° |
| C1' | N9 | C8 | C4 | 166.4° | 179.8° |
| C1' | N9 | C8 | N7 | 165.9° | 180.0° |
| C1' | N9 | C8 | H8 | 11.9° | 0.0° |
| C1' | N9 | C4 | C5 | 167.0° | 179.9° |
| C1' | N9 | C4 | N3 | 13.4° | 0.7° |
| H1' | C1' | N9 | C8 | 136.9° | 146.5° |
| H1' | C1' | N9 | C4 | 27.0° | 33.8° |
| N9 | C8 | N7 | H8 | 177.8° | 180.0° |
| N9 | C8 | N7 | C5 | 0.5° | 0.0° |
| C8 | N9 | C4 | C5 | 0.2° | 0.3° |
| C8 | N9 | C4 | N3 | 179.5° | 179.5° |
| C4 | N9 | C8 | N7 | 0.5° | 0.2° |
| C4 | N9 | C8 | H8 | 178.3° | 179.8° |
| N9 | C4 | C5 | N7 | 0.1° | 0.4° |
| N9 | C4 | C5 | C6 | 179.9° | 179.9° |
| N9 | C4 | C5 | N3 | 179.7° | 179.3° |
| N9 | C4 | N3 | C2 | 179.4° | 179.6° |
| C8 | N7 | C5 | C6 | 179.6° | 180.0° |
| C8 | N7 | C5 | C4 | 0.4° | 0.2° |
| H8 | C8 | N7 | C5 | 178.3° | 179.9° |
| N7 | C5 | C6 | C4 | 180.0° | 179.7° |
| N7 | C5 | C6 | S6 | 7.7° | 0.0° |
| N7 | C5 | C6 | N1 | 178.3° | 180.0° |
| N7 | C5 | C4 | N3 | 179.8° | 179.7° |
| C5 | C6 | S6 | N1 | 173.6° | 180.0° |
| C5 | C6 | S6 | P | 135.4° | 90.0° |
| C5 | C6 | N1 | C2 | 2.9° | 0.1° |
| C5 | C6 | N1 | HN1 | 177.8° | 180.0° |
| C6 | C5 | C4 | N3 | 0.2° | 0.5° |
| C4 | C5 | C6 | S6 | 172.3° | 179.7° |
| C4 | C5 | C6 | N1 | 1.7° | 0.3° |
| C5 | C4 | N3 | C2 | 1.0° | 0.6° |
| C6 | S6 | P | O1P | 114.7° | 60.0° |
| C6 | S6 | P | O2P | 5.3° | 60.0° |
| C6 | S6 | P | O3P | 126.4° | 180.0° |
| S6 | C6 | N1 | C2 | 171.6° | 180.0° |
| S6 | C6 | N1 | HN1 | 7.7° | 0.0° |
| N1 | C6 | S6 | P | 51.0° | 90.0° |
| C6 | N1 | C2 | HN1 | 179.3° | 179.9° |
| C6 | N1 | C2 | N3 | 2.4° | 0.1° |
| C6 | N1 | C2 | H2 | 177.6° | 180.0° |
| S6 | P | O1P | O2P | 117.5° | 120.0° |
| S6 | P | O1P | O3P | 119.6° | 120.0° |
| S6 | P | O2P | O3P | 121.5° | 120.0° |
| S6 | P | O2P | HOP2 | 180.0° | 60.0° |
| S6 | P | O3P | HOP3 | 180.0° | 180.0° |
| O1P | P | O2P | O3P | 122.7° | 120.0° |
| O1P | P | O2P | HOP2 | 64.3° | 180.0° |
| O1P | P | O3P | HOP3 | 63.9° | 60.1° |
| O2P | P | O3P | HOP3 | 60.0° | 59.9° |
| O3P | P | O2P | HOP2 | 58.4° | 60.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.2° | 0.3° |
| HN1 | N1 | C2 | N3 | 178.3° | 180.0° |
| HN1 | N1 | C2 | H2 | 1.7° | 0.0° |
| H2 | C2 | N3 | C4 | 179.8° | 179.7° |
