Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP3 | P | sing | 1.61Å | 4.83Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| P | OP1 | doub | 1.48Å | 1.48Å | |
| P | OP2 | sing | 1.61Å | 1.48Å | |
| P | O5' | sing | 1.61Å | 1.59Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.43Å | |
| C5' | C4' | sing | 1.53Å | 1.51Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'' | sing | 1.09Å | 1.10Å | |
| C4' | O4' | sing | 1.44Å | 1.44Å | |
| C4' | C3' | sing | 1.55Å | 1.53Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| O4' | C1' | sing | 1.44Å | 1.41Å | |
| C3' | O3' | sing | 1.43Å | 1.44Å | |
| C3' | C2' | sing | 1.55Å | 1.52Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | C1' | sing | 1.54Å | 1.52Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C2' | H2'' | sing | 1.09Å | 1.10Å | |
| C1' | N9 | sing | 1.46Å | 1.46Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| N9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.36Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | sing | 1.35Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.34Å | |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| N6 | C1 | sing | 1.47Å | 1.44Å | |
| N6 | H61 | sing | 0.97Å | 1.00Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P | OP3 | HOP3 | 19.3° | 114.0° |
| OP3 | P | OP1 | 19.4° | 109.5° |
| OP3 | P | OP2 | 138.5° | 109.5° |
| OP3 | P | O5' | 99.4° | 109.5° |
| OP1 | P | OP2 | 119.5° | 109.5° |
| OP1 | P | O5' | 108.0° | 109.5° |
| OP2 | P | O5' | 108.1° | 109.5° |
| P | OP2 | HOP2 | 109.5° | 114.1° |
| P | O5' | C5' | 120.9° | 123.0° |
| O5' | C5' | C4' | 110.4° | 109.4° |
| O5' | C5' | H5' | 109.1° | 109.4° |
| O5' | C5' | H5'' | 109.2° | 109.5° |
| C4' | C5' | H5' | 109.2° | 109.5° |
| C4' | C5' | H5'' | 109.2° | 109.5° |
| C5' | C4' | O4' | 108.7° | 110.6° |
| C5' | C4' | C3' | 116.2° | 110.6° |
| C5' | C4' | H4' | 104.2° | 110.6° |
| H5' | C5' | H5'' | 109.8° | 109.5° |
| O4' | C4' | C3' | 105.5° | 103.5° |
| O4' | C4' | H4' | 115.1° | 110.6° |
| C4' | O4' | C1' | 109.6° | 107.0° |
| C3' | C4' | H4' | 107.5° | 110.7° |
| C4' | C3' | O3' | 109.6° | 110.9° |
| C4' | C3' | C2' | 104.7° | 102.1° |
| C4' | C3' | H3' | 112.9° | 110.9° |
| O4' | C1' | C2' | 106.9° | 107.3° |
| O4' | C1' | N9 | 107.8° | 109.9° |
| O4' | C1' | H1' | 114.1° | 109.9° |
| O3' | C3' | C2' | 110.6° | 110.9° |
| O3' | C3' | H3' | 107.2° | 110.8° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C2' | C3' | H3' | 111.9° | 110.9° |
| C3' | C2' | C1' | 106.0° | 104.2° |
| C3' | C2' | H2' | 110.6° | 110.5° |
| C3' | C2' | H2'' | 110.7° | 110.5° |
| C1' | C2' | H2' | 110.7° | 110.5° |
| C1' | C2' | H2'' | 110.6° | 110.5° |
| C2' | C1' | N9 | 114.5° | 109.9° |
| C2' | C1' | H1' | 107.3° | 109.8° |
| H2' | C2' | H2'' | 108.3° | 110.6° |
| N9 | C1' | H1' | 106.4° | 110.0° |
| C1' | N9 | C8 | 128.0° | 126.2° |
| C1' | N9 | C4 | 126.0° | 126.3° |
| C8 | N9 | C4 | 106.0° | 107.4° |
| N9 | C8 | N7 | 114.5° | 110.0° |
| N9 | C8 | H8 | 122.7° | 125.0° |
| N9 | C4 | C5 | 105.8° | 106.0° |
| N9 | C4 | N3 | 127.7° | 134.9° |
| N7 | C8 | H8 | 122.7° | 125.0° |
| C8 | N7 | C5 | 103.1° | 109.4° |
| N7 | C5 | C6 | 132.6° | 134.7° |
| N7 | C5 | C4 | 110.5° | 107.1° |
| C6 | C5 | C4 | 116.9° | 118.2° |
| C5 | C6 | N1 | 118.2° | 118.5° |
| C5 | C6 | N6 | 121.5° | 120.8° |
| C5 | C4 | N3 | 126.4° | 119.0° |
| N1 | C6 | N6 | 120.2° | 120.8° |
| C6 | N1 | C2 | 118.4° | 121.2° |
| C6 | N6 | C1 | 123.4° | 120.0° |
| C6 | N6 | H61 | 105.1° | 120.0° |
| N1 | C2 | N3 | 128.9° | 122.5° |
| N1 | C2 | H2 | 115.5° | 118.8° |
| N3 | C2 | H2 | 115.6° | 118.7° |
| C2 | N3 | C4 | 111.1° | 120.6° |
| C1 | N6 | H61 | 105.1° | 120.0° |
| N6 | C1 | H11 | 109.5° | 109.5° |
| N6 | C1 | H12 | 109.5° | 109.5° |
| N6 | C1 | H13 | 109.5° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H13 | 109.4° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP3 | P | OP1 | OP2 | 169.8° | 120.0° |
| OP3 | P | OP1 | O5' | 66.2° | 120.0° |
| OP3 | P | OP2 | O5' | 129.0° | 120.0° |
| OP3 | P | OP2 | HOP2 | 5.0° | 60.0° |
| OP3 | P | O5' | C5' | 95.8° | 175.0° |
| HOP3 | OP3 | P | OP1 | 180.0° | 60.0° |
| HOP3 | OP3 | P | OP2 | 166.6° | 60.0° |
| HOP3 | OP3 | P | O5' | 61.9° | 180.0° |
| OP1 | P | OP2 | O5' | 123.9° | 120.0° |
| OP1 | P | OP2 | HOP2 | 0.0° | 180.0° |
| OP1 | P | O5' | C5' | 113.7° | 55.0° |
| OP2 | P | O5' | C5' | 115.7° | 65.0° |
| O5' | P | OP2 | HOP2 | 124.0° | 60.0° |
| P | O5' | C5' | C4' | 179.8° | 180.0° |
| P | O5' | C5' | H5' | 60.2° | 60.0° |
| P | O5' | C5' | H5'' | 59.8° | 60.0° |
| O5' | C5' | C4' | H5' | 120.0° | 119.9° |
| O5' | C5' | C4' | H5'' | 120.0° | 120.0° |
| O5' | C5' | H5' | H5'' | 119.6° | 120.0° |
| O5' | C5' | C4' | O4' | 125.7° | 66.5° |
| O5' | C5' | C4' | C3' | 7.0° | 179.5° |
| O5' | C5' | C4' | H4' | 111.0° | 56.5° |
| C4' | C5' | H5' | H5'' | 119.7° | 120.1° |
| C5' | C4' | O4' | C3' | 125.3° | 118.5° |
| C5' | C4' | O4' | H4' | 116.5° | 122.9° |
| C5' | C4' | C3' | H4' | 116.2° | 122.9° |
| C5' | C4' | O4' | C1' | 97.0° | 158.5° |
| C5' | C4' | C3' | O3' | 140.7° | 86.3° |
| C5' | C4' | C3' | C2' | 100.6° | 155.5° |
| C5' | C4' | C3' | H3' | 21.3° | 37.3° |
| H5' | C5' | C4' | O4' | 114.3° | 53.5° |
| H5' | C5' | C4' | C3' | 127.0° | 60.6° |
| H5' | C5' | C4' | H4' | 8.9° | 176.4° |
| H5'' | C5' | C4' | O4' | 5.8° | 173.5° |
| H5'' | C5' | C4' | C3' | 113.0° | 59.5° |
| H5'' | C5' | C4' | H4' | 129.0° | 63.5° |
| O4' | C4' | C3' | H4' | 123.3° | 118.6° |
| O4' | C4' | C3' | O3' | 98.8° | 155.2° |
| O4' | C4' | C3' | C2' | 19.9° | 37.0° |
| O4' | C4' | C3' | H3' | 141.8° | 81.2° |
| C4' | O4' | C1' | C2' | 24.8° | 26.5° |
| C4' | O4' | C1' | N9 | 98.8° | 146.0° |
| C4' | O4' | C1' | H1' | 143.3° | 92.9° |
| C3' | C4' | O4' | C1' | 28.2° | 40.0° |
| C4' | C3' | O3' | C2' | 115.0° | 112.7° |
| C4' | C3' | O3' | H3' | 122.8° | 123.6° |
| C4' | C3' | C2' | H3' | 122.6° | 118.2° |
| C4' | C3' | O3' | HO3' | 180.0° | 180.0° |
| C4' | C3' | C2' | C1' | 5.5° | 20.9° |
| C4' | C3' | C2' | H2' | 114.5° | 139.5° |
| C4' | C3' | C2' | H2'' | 125.5° | 97.8° |
| H4' | C4' | O4' | C1' | 146.5° | 78.6° |
| H4' | C4' | C3' | O3' | 24.5° | 36.7° |
| H4' | C4' | C3' | C2' | 143.2° | 81.5° |
| H4' | C4' | C3' | H3' | 94.9° | 160.3° |
| O4' | C1' | C2' | C3' | 11.0° | 2.0° |
| O4' | C1' | C2' | N9 | 119.3° | 119.5° |
| O4' | C1' | C2' | H1' | 122.8° | 119.4° |
| O4' | C1' | C2' | H2' | 131.0° | 116.7° |
| O4' | C1' | C2' | H2'' | 109.0° | 120.7° |
| O4' | C1' | N9 | H1' | 122.8° | 121.1° |
| O4' | C1' | N9 | C8 | 70.8° | 23.6° |
| O4' | C1' | N9 | C4 | 107.9° | 156.7° |
| O3' | C3' | C2' | H3' | 119.4° | 123.6° |
| O3' | C3' | C2' | C1' | 112.5° | 139.1° |
| O3' | C3' | C2' | H2' | 127.5° | 102.3° |
| O3' | C3' | C2' | H2'' | 7.5° | 20.4° |
| C2' | C3' | O3' | HO3' | 65.1° | 67.3° |
| C3' | C2' | C1' | H2' | 120.0° | 118.7° |
| C3' | C2' | C1' | H2'' | 120.0° | 118.7° |
| C3' | C2' | H2' | H2'' | 121.4° | 122.6° |
| C3' | C2' | C1' | N9 | 108.3° | 121.5° |
| C3' | C2' | C1' | H1' | 133.8° | 117.4° |
| H3' | C3' | O3' | HO3' | 57.2° | 56.3° |
| H3' | C3' | C2' | C1' | 128.1° | 97.3° |
| H3' | C3' | C2' | H2' | 8.1° | 21.3° |
| H3' | C3' | C2' | H2'' | 111.9° | 144.0° |
| C1' | C2' | H2' | H2'' | 121.4° | 122.6° |
| C2' | C1' | N9 | H1' | 118.4° | 121.0° |
| C2' | C1' | N9 | C8 | 48.1° | 94.3° |
| C2' | C1' | N9 | C4 | 133.2° | 85.4° |
| H2' | C2' | C1' | N9 | 11.7° | 2.8° |
| H2' | C2' | C1' | H1' | 106.2° | 123.9° |
| H2'' | C2' | C1' | N9 | 131.7° | 119.8° |
| H2'' | C2' | C1' | H1' | 13.8° | 1.3° |
| C1' | N9 | C8 | C4 | 178.9° | 179.8° |
| C1' | N9 | C8 | N7 | 177.1° | 180.0° |
| C1' | N9 | C8 | H8 | 2.9° | 0.0° |
| C1' | N9 | C4 | C5 | 177.3° | 179.9° |
| C1' | N9 | C4 | N3 | 2.4° | 0.7° |
| H1' | C1' | N9 | C8 | 166.5° | 144.7° |
| H1' | C1' | N9 | C4 | 14.8° | 35.6° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | C5 | 1.1° | 0.1° |
| C8 | N9 | C4 | C5 | 1.6° | 0.4° |
| C8 | N9 | C4 | N3 | 178.7° | 179.5° |
| C4 | N9 | C8 | N7 | 1.8° | 0.2° |
| C4 | N9 | C8 | H8 | 178.2° | 179.7° |
| N9 | C4 | C5 | N7 | 1.1° | 0.4° |
| N9 | C4 | C5 | C6 | 178.8° | 179.8° |
| N9 | C4 | C5 | N3 | 179.7° | 179.3° |
| N9 | C4 | N3 | C2 | 179.3° | 179.6° |
| C8 | N7 | C5 | C6 | 179.8° | 180.0° |
| C8 | N7 | C5 | C4 | 0.0° | 0.3° |
| H8 | C8 | N7 | C5 | 178.9° | 180.0° |
| N7 | C5 | C6 | C4 | 179.9° | 179.7° |
| N7 | C5 | C6 | N1 | 178.8° | 179.9° |
| N7 | C5 | C6 | N6 | 2.5° | 0.1° |
| N7 | C5 | C4 | N3 | 179.2° | 179.7° |
| C5 | C6 | N1 | N6 | 178.8° | 180.0° |
| C5 | C6 | N1 | C2 | 0.0° | 0.0° |
| C6 | C5 | C4 | N3 | 0.9° | 0.5° |
| C5 | C6 | N6 | C1 | 178.6° | 180.0° |
| C5 | C6 | N6 | H61 | 58.6° | 0.0° |
| C4 | C5 | C6 | N1 | 1.4° | 0.3° |
| C4 | C5 | C6 | N6 | 177.4° | 179.7° |
| C5 | C4 | N3 | C2 | 1.0° | 0.5° |
| C6 | N1 | C2 | N3 | 2.4° | 0.0° |
| C6 | N1 | C2 | H2 | 177.6° | 180.0° |
| N1 | C6 | N6 | C1 | 0.1° | 0.0° |
| N1 | C6 | N6 | H61 | 120.1° | 180.0° |
| N6 | C6 | N1 | C2 | 178.8° | 180.0° |
| C6 | N6 | C1 | H61 | 120.0° | 180.0° |
| C6 | N6 | C1 | H11 | 180.0° | 180.0° |
| C6 | N6 | C1 | H12 | 60.0° | 60.0° |
| C6 | N6 | C1 | H13 | 60.0° | 60.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 2.8° | 0.3° |
| H2 | C2 | N3 | C4 | 177.2° | 179.8° |
| N6 | C1 | H11 | H12 | 120.0° | 120.0° |
| N6 | C1 | H11 | H13 | 120.0° | 120.0° |
| N6 | C1 | H12 | H13 | 120.0° | 120.1° |
| H61 | N6 | C1 | H11 | 60.0° | 0.0° |
| H61 | N6 | C1 | H12 | 180.0° | 119.9° |
| H61 | N6 | C1 | H13 | 60.0° | 120.0° |
| H11 | C1 | H12 | H13 | 120.0° | 119.9° |






