S4A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3P | P | sing | 1.61Å | 1.61Å | |
| O3P | HO3P | sing | 0.97Å | 0.95Å | |
| O2P | P | doub | 1.48Å | 1.48Å | |
| P | O1P | sing | 1.61Å | 1.48Å | |
| P | O5' | sing | 1.61Å | 1.59Å | |
| O1P | HO1P | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.43Å | |
| C8 | N9 | sing | 1.36Å | 1.37Å | Aromatic |
| C1' | N9 | sing | 1.46Å | 1.46Å | |
| N9 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| H1N6 | N6 | sing | 0.97Å | 1.00Å | |
| N6 | H2N6 | sing | 0.97Å | 1.00Å | |
| N7 | C5 | sing | 1.35Å | 1.39Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| H8 | C8 | sing | 1.08Å | 1.08Å | |
| C3' | C2' | sing | 1.52Å | 1.52Å | |
| C1' | C2' | sing | 1.54Å | 1.52Å | |
| C2' | H22' | sing | 1.09Å | 1.10Å | |
| C2' | H12' | sing | 1.09Å | 1.10Å | |
| H15' | C5' | sing | 1.09Å | 1.10Å | |
| H25' | C5' | sing | 1.09Å | 1.10Å | |
| C5' | C4' | sing | 1.53Å | 1.51Å | |
| H4' | C4' | sing | 1.09Å | 1.10Å | |
| C4' | S4' | sing | 1.83Å | 1.85Å | |
| C4' | C3' | sing | 1.54Å | 1.53Å | |
| S4' | C1' | sing | 1.84Å | 1.83Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| H3' | C3' | sing | 1.09Å | 1.10Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P | O3P | HO3P | 109.5° | 114.0° |
| O3P | P | O2P | 108.1° | 109.5° |
| O3P | P | O1P | 108.0° | 109.5° |
| O3P | P | O5' | 103.9° | 109.5° |
| O2P | P | O1P | 119.6° | 109.5° |
| O2P | P | O5' | 108.1° | 109.5° |
| O1P | P | O5' | 108.1° | 109.4° |
| P | O1P | HO1P | 109.5° | 114.0° |
| P | O5' | C5' | 120.9° | 123.0° |
| O5' | C5' | H15' | 109.4° | 109.4° |
| O5' | C5' | H25' | 109.3° | 109.5° |
| O5' | C5' | C4' | 109.8° | 109.4° |
| C8 | N9 | C1' | 128.7° | 126.3° |
| C8 | N9 | C4 | 105.9° | 107.5° |
| N9 | C8 | N7 | 113.8° | 109.9° |
| N9 | C8 | H8 | 123.1° | 125.0° |
| C1' | N9 | C4 | 125.4° | 126.3° |
| N9 | C1' | C2' | 114.9° | 110.8° |
| N9 | C1' | S4' | 109.1° | 110.8° |
| N9 | C1' | H1' | 104.3° | 110.9° |
| N9 | C4 | C5 | 105.8° | 106.0° |
| N9 | C4 | N3 | 127.1° | 134.9° |
| C5 | C4 | N3 | 127.1° | 119.1° |
| C4 | C5 | C6 | 116.9° | 118.2° |
| C4 | C5 | N7 | 110.7° | 107.2° |
| C4 | N3 | C2 | 110.6° | 120.7° |
| N3 | C2 | N1 | 129.1° | 122.5° |
| N3 | C2 | H2 | 115.5° | 118.8° |
| N1 | C2 | H2 | 115.5° | 118.7° |
| C2 | N1 | C6 | 118.6° | 121.2° |
| N1 | C6 | C5 | 117.7° | 118.4° |
| N1 | C6 | N6 | 118.8° | 120.8° |
| C5 | C6 | N6 | 123.5° | 120.8° |
| C6 | C5 | N7 | 132.4° | 134.7° |
| C6 | N6 | H1N6 | 109.5° | 120.0° |
| C6 | N6 | H2N6 | 109.5° | 120.0° |
| H1N6 | N6 | H2N6 | 109.5° | 120.0° |
| C5 | N7 | C8 | 103.8° | 109.4° |
| N7 | C8 | H8 | 123.1° | 125.0° |
| C3' | C2' | C1' | 108.1° | 112.5° |
| C3' | C2' | H22' | 109.9° | 108.9° |
| C3' | C2' | H12' | 110.3° | 108.9° |
| C2' | C3' | C4' | 110.9° | 112.6° |
| C2' | C3' | H3' | 114.8° | 108.9° |
| C2' | C3' | O3' | 104.9° | 108.8° |
| C1' | C2' | H22' | 109.9° | 108.8° |
| C1' | C2' | H12' | 110.3° | 108.9° |
| C2' | C1' | S4' | 103.6° | 102.6° |
| C2' | C1' | H1' | 109.8° | 110.7° |
| H22' | C2' | H12' | 108.4° | 108.8° |
| H15' | C5' | H25' | 109.7° | 109.5° |
| H15' | C5' | C4' | 109.4° | 109.4° |
| H25' | C5' | C4' | 109.3° | 109.5° |
| C5' | C4' | H4' | 99.9° | 110.7° |
| C5' | C4' | S4' | 116.3° | 110.8° |
| C5' | C4' | C3' | 112.9° | 110.7° |
| H4' | C4' | S4' | 112.1° | 110.8° |
| H4' | C4' | C3' | 115.6° | 111.0° |
| S4' | C4' | C3' | 100.9° | 102.6° |
| C4' | S4' | C1' | 98.6° | 94.9° |
| C4' | C3' | H3' | 101.4° | 108.8° |
| C4' | C3' | O3' | 117.5° | 108.9° |
| S4' | C1' | H1' | 115.5° | 110.8° |
| H3' | C3' | O3' | 107.8° | 108.7° |
| C3' | O3' | HO3' | 109.5° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3P | P | O2P | O1P | 124.0° | 120.0° |
| O3P | P | O2P | O5' | 111.9° | 120.0° |
| O3P | P | O1P | O5' | 111.8° | 120.0° |
| O3P | P | O1P | HO1P | 69.9° | 60.0° |
| O3P | P | O5' | C5' | 65.4° | 175.0° |
| HO3P | O3P | P | O2P | 39.4° | 60.0° |
| HO3P | O3P | P | O1P | 91.3° | 60.1° |
| HO3P | O3P | P | O5' | 154.1° | 180.0° |
| O2P | P | O1P | O5' | 124.2° | 120.0° |
| O2P | P | O1P | HO1P | 54.1° | 180.0° |
| O2P | P | O5' | C5' | 49.2° | 55.0° |
| O1P | P | O5' | C5' | 180.0° | 65.0° |
| O5' | P | O1P | HO1P | 178.3° | 60.0° |
| P | O5' | C5' | H15' | 94.0° | 60.1° |
| P | O5' | C5' | H25' | 26.1° | 60.0° |
| P | O5' | C5' | C4' | 146.0° | 180.0° |
| O5' | C5' | H15' | H25' | 119.9° | 120.1° |
| O5' | C5' | H15' | C4' | 120.2° | 119.9° |
| O5' | C5' | H25' | C4' | 120.2° | 120.0° |
| O5' | C5' | C4' | H4' | 161.8° | 173.1° |
| O5' | C5' | C4' | S4' | 41.0° | 63.6° |
| O5' | C5' | C4' | C3' | 74.9° | 49.6° |
| C8 | N9 | C1' | C4 | 178.0° | 179.7° |
| C8 | N9 | C4 | C5 | 1.8° | 0.0° |
| C8 | N9 | C4 | N3 | 178.7° | 180.0° |
| N9 | C8 | N7 | C5 | 1.1° | 0.0° |
| N9 | C8 | N7 | H8 | 180.0° | 180.0° |
| C8 | N9 | C1' | C2' | 109.1° | 100.1° |
| C8 | N9 | C1' | S4' | 6.7° | 146.8° |
| C8 | N9 | C1' | H1' | 130.7° | 23.3° |
| C1' | N9 | C4 | C5 | 176.6° | 179.7° |
| C1' | N9 | C4 | N3 | 2.9° | 0.3° |
| C1' | N9 | C8 | N7 | 176.4° | 179.7° |
| C1' | N9 | C8 | H8 | 3.6° | 0.3° |
| N9 | C1' | C2' | C3' | 86.2° | 142.7° |
| N9 | C1' | C2' | S4' | 118.9° | 118.3° |
| N9 | C1' | C2' | H1' | 117.2° | 123.4° |
| N9 | C1' | C2' | H22' | 33.8° | 22.0° |
| N9 | C1' | C2' | H12' | 153.2° | 96.5° |
| N9 | C1' | S4' | C4' | 112.4° | 152.8° |
| N9 | C1' | S4' | H1' | 117.1° | 123.5° |
| N9 | C4 | C5 | N3 | 179.5° | 180.0° |
| N9 | C4 | N3 | C2 | 179.6° | 180.0° |
| N9 | C4 | C5 | C6 | 178.8° | 180.0° |
| N9 | C4 | C5 | N7 | 1.2° | 0.0° |
| C4 | N9 | C8 | N7 | 1.9° | 0.0° |
| C4 | N9 | C8 | H8 | 178.1° | 180.0° |
| C4 | N9 | C1' | C2' | 72.9° | 79.6° |
| C4 | N9 | C1' | S4' | 171.3° | 33.6° |
| C4 | N9 | C1' | H1' | 47.3° | 157.0° |
| C5 | C4 | N3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | N1 | 0.8° | 0.1° |
| C4 | C5 | C6 | N7 | 180.0° | 179.9° |
| C4 | C5 | C6 | N6 | 178.5° | 179.9° |
| C4 | C5 | N7 | C8 | 0.1° | 0.0° |
| C4 | N3 | C2 | N1 | 1.0° | 0.0° |
| C4 | N3 | C2 | H2 | 179.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.7° | 0.1° |
| N3 | C4 | C5 | N7 | 179.3° | 180.0° |
| N3 | C2 | N1 | H2 | 180.0° | 179.9° |
| N3 | C2 | N1 | C6 | 0.9° | 0.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| C2 | N1 | C6 | N6 | 179.2° | 180.0° |
| H2 | C2 | N1 | C6 | 179.1° | 180.0° |
| N1 | C6 | C5 | N6 | 179.3° | 180.0° |
| N1 | C6 | N6 | H1N6 | 172.2° | 180.0° |
| N1 | C6 | N6 | H2N6 | 52.2° | 0.0° |
| N1 | C6 | C5 | N7 | 179.1° | 180.0° |
| C5 | C6 | N6 | H1N6 | 8.5° | 0.0° |
| C5 | C6 | N6 | H2N6 | 128.5° | 180.0° |
| C6 | C5 | N7 | C8 | 180.0° | 180.0° |
| C6 | N6 | H1N6 | H2N6 | 120.0° | 180.0° |
| N6 | C6 | C5 | N7 | 1.5° | 0.0° |
| C5 | N7 | C8 | H8 | 178.8° | 180.0° |
| C3' | C2' | C1' | H22' | 120.0° | 120.7° |
| C3' | C2' | C1' | H12' | 120.6° | 120.8° |
| C3' | C2' | H22' | H12' | 120.6° | 118.5° |
| C2' | C3' | C4' | C5' | 161.1° | 142.9° |
| C2' | C3' | C4' | H4' | 84.8° | 93.8° |
| C2' | C3' | C4' | S4' | 36.2° | 24.6° |
| C2' | C3' | C4' | H3' | 122.3° | 120.9° |
| C2' | C3' | C4' | O3' | 120.6° | 120.7° |
| C3' | C2' | C1' | S4' | 32.7° | 24.4° |
| C3' | C2' | C1' | H1' | 156.6° | 93.8° |
| C2' | C3' | H3' | O3' | 116.4° | 118.4° |
| C2' | C3' | O3' | HO3' | 21.3° | 57.0° |
| C1' | C2' | H22' | H12' | 120.6° | 118.5° |
| C2' | C1' | S4' | C4' | 10.4° | 34.5° |
| C1' | C2' | C3' | C4' | 47.7° | 0.1° |
| C2' | C1' | S4' | H1' | 120.1° | 118.2° |
| C1' | C2' | C3' | H3' | 66.4° | 120.8° |
| C1' | C2' | C3' | O3' | 175.5° | 120.9° |
| H22' | C2' | C3' | C4' | 167.7° | 120.8° |
| H22' | C2' | C1' | S4' | 152.7° | 96.3° |
| H22' | C2' | C1' | H1' | 83.4° | 145.4° |
| H22' | C2' | C3' | H3' | 53.6° | 0.0° |
| H22' | C2' | C3' | O3' | 64.5° | 118.4° |
| H12' | C2' | C3' | C4' | 72.8° | 120.7° |
| H12' | C2' | C1' | S4' | 87.9° | 145.2° |
| H12' | C2' | C1' | H1' | 36.0° | 26.9° |
| H12' | C2' | C3' | H3' | 173.0° | 118.5° |
| H12' | C2' | C3' | O3' | 55.0° | 0.1° |
| H15' | C5' | H25' | C4' | 119.9° | 120.0° |
| H15' | C5' | C4' | H4' | 78.2° | 53.2° |
| H15' | C5' | C4' | S4' | 161.0° | 176.5° |
| H15' | C5' | C4' | C3' | 45.1° | 70.3° |
| H25' | C5' | C4' | H4' | 41.9° | 66.8° |
| H25' | C5' | C4' | S4' | 78.8° | 56.4° |
| H25' | C5' | C4' | C3' | 165.2° | 169.6° |
| C5' | C4' | H4' | S4' | 123.8° | 123.3° |
| C5' | C4' | H4' | C3' | 121.4° | 123.4° |
| C5' | C4' | S4' | C3' | 122.5° | 118.2° |
| C5' | C4' | S4' | C1' | 136.5° | 152.8° |
| C5' | C4' | C3' | H3' | 38.8° | 22.0° |
| C5' | C4' | C3' | O3' | 78.4° | 96.4° |
| H4' | C4' | S4' | C3' | 123.5° | 118.5° |
| H4' | C4' | S4' | C1' | 109.5° | 84.0° |
| H4' | C4' | C3' | H3' | 152.8° | 145.3° |
| H4' | C4' | C3' | O3' | 35.7° | 26.9° |
| C4' | S4' | C1' | H1' | 130.5° | 83.7° |
| S4' | C4' | C3' | H3' | 86.1° | 96.3° |
| S4' | C4' | C3' | O3' | 156.8° | 145.3° |
| C3' | C4' | S4' | C1' | 14.0° | 34.5° |
| C4' | C3' | H3' | O3' | 124.0° | 118.5° |
| C4' | C3' | O3' | HO3' | 145.0° | 180.0° |
| H3' | C3' | O3' | HO3' | 101.4° | 61.5° |
