DI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP3 | P | sing | 1.61Å | 1.48Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| P | OP1 | doub | 1.48Å | 1.47Å | |
| P | OP2 | sing | 1.61Å | 1.47Å | |
| P | O5' | sing | 1.61Å | 1.61Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.44Å | |
| C5' | C4' | sing | 1.53Å | 1.52Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'' | sing | 1.09Å | 1.10Å | |
| C4' | O4' | sing | 1.44Å | 1.43Å | |
| C4' | C3' | sing | 1.55Å | 1.52Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| O4' | C1' | sing | 1.44Å | 1.42Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C2' | sing | 1.55Å | 1.51Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | C1' | sing | 1.54Å | 1.50Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| C2' | H2'' | sing | 1.09Å | 1.10Å | |
| C1' | N9 | sing | 1.47Å | 1.46Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| N9 | C8 | sing | 1.36Å | 1.33Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.33Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N7 | C5 | sing | 1.35Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.52Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | O6 | doub | 1.22Å | 1.23Å | |
| C6 | N1 | sing | 1.35Å | 1.39Å | |
| N1 | C2 | sing | 1.36Å | 1.38Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | N3 | doub | 1.30Å | 1.33Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | sing | 1.34Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P | OP3 | HOP3 | 109.5° | 114.0° |
| OP3 | P | OP1 | 114.7° | 109.5° |
| OP3 | P | OP2 | 116.8° | 109.5° |
| OP3 | P | O5' | 104.0° | 109.5° |
| OP1 | P | OP2 | 112.8° | 109.4° |
| OP1 | P | O5' | 105.1° | 109.5° |
| OP2 | P | O5' | 101.4° | 109.5° |
| P | OP2 | HOP2 | 109.5° | 114.0° |
| P | O5' | C5' | 122.3° | 123.0° |
| O5' | C5' | C4' | 106.7° | 109.4° |
| O5' | C5' | H5' | 110.1° | 109.5° |
| O5' | C5' | H5'' | 110.2° | 109.4° |
| C4' | C5' | H5' | 110.2° | 109.5° |
| C4' | C5' | H5'' | 110.2° | 109.5° |
| C5' | C4' | O4' | 119.3° | 110.6° |
| C5' | C4' | C3' | 122.0° | 110.6° |
| C5' | C4' | H4' | 101.7° | 110.6° |
| H5' | C5' | H5'' | 109.5° | 109.5° |
| O4' | C4' | C3' | 105.9° | 103.6° |
| O4' | C4' | H4' | 102.5° | 110.7° |
| C4' | O4' | C1' | 104.5° | 107.0° |
| C3' | C4' | H4' | 101.8° | 110.7° |
| C4' | C3' | O3' | 115.3° | 110.9° |
| C4' | C3' | C2' | 107.1° | 102.1° |
| C4' | C3' | H3' | 104.1° | 110.9° |
| O4' | C1' | C2' | 112.5° | 107.3° |
| O4' | C1' | N9 | 116.7° | 109.9° |
| O4' | C1' | H1' | 100.1° | 109.9° |
| O3' | C3' | C2' | 119.4° | 110.9° |
| O3' | C3' | H3' | 105.0° | 110.9° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C2' | C3' | H3' | 104.1° | 110.9° |
| C3' | C2' | C1' | 100.7° | 104.2° |
| C3' | C2' | H2' | 111.6° | 110.5° |
| C3' | C2' | H2'' | 111.6° | 110.5° |
| C1' | C2' | H2' | 111.6° | 110.5° |
| C1' | C2' | H2'' | 111.6° | 110.5° |
| C2' | C1' | N9 | 122.2° | 109.9° |
| C2' | C1' | H1' | 99.6° | 109.9° |
| H2' | C2' | H2'' | 109.5° | 110.6° |
| N9 | C1' | H1' | 99.8° | 109.9° |
| C1' | N9 | C8 | 125.1° | 126.2° |
| C1' | N9 | C4 | 124.3° | 126.3° |
| C8 | N9 | C4 | 108.5° | 107.5° |
| N9 | C8 | N7 | 109.8° | 109.8° |
| N9 | C8 | H8 | 125.1° | 125.1° |
| N9 | C4 | C5 | 106.2° | 106.1° |
| N9 | C4 | N3 | 131.6° | 134.3° |
| N7 | C8 | H8 | 125.1° | 125.1° |
| C8 | N7 | C5 | 107.0° | 109.3° |
| N7 | C5 | C6 | 129.7° | 134.2° |
| N7 | C5 | C4 | 108.5° | 107.3° |
| C6 | C5 | C4 | 119.7° | 118.4° |
| C5 | C6 | O6 | 128.5° | 120.9° |
| C5 | C6 | N1 | 110.2° | 118.1° |
| C5 | C4 | N3 | 122.0° | 119.6° |
| O6 | C6 | N1 | 121.0° | 120.9° |
| C6 | N1 | C2 | 126.7° | 120.4° |
| C6 | N1 | H1 | 116.7° | 119.8° |
| C2 | N1 | H1 | 116.6° | 119.8° |
| N1 | C2 | N3 | 120.0° | 122.2° |
| N1 | C2 | H2 | 120.0° | 118.9° |
| N3 | C2 | H2 | 120.0° | 118.9° |
| C2 | N3 | C4 | 120.4° | 121.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP3 | P | OP1 | OP2 | 136.9° | 120.0° |
| OP3 | P | OP1 | O5' | 113.5° | 120.0° |
| OP3 | P | OP2 | O5' | 112.2° | 120.0° |
| OP3 | P | OP2 | HOP2 | 136.0° | 60.0° |
| OP3 | P | O5' | C5' | 159.8° | 175.0° |
| HOP3 | OP3 | P | OP1 | 0.0° | 59.9° |
| HOP3 | OP3 | P | OP2 | 135.1° | 60.0° |
| HOP3 | OP3 | P | O5' | 114.2° | 180.0° |
| OP1 | P | OP2 | O5' | 111.8° | 120.0° |
| OP1 | P | OP2 | HOP2 | 0.0° | 180.0° |
| OP1 | P | O5' | C5' | 38.9° | 55.0° |
| OP2 | P | O5' | C5' | 78.7° | 65.0° |
| O5' | P | OP2 | HOP2 | 111.8° | 60.0° |
| P | O5' | C5' | C4' | 126.2° | 180.0° |
| P | O5' | C5' | H5' | 6.6° | 60.0° |
| P | O5' | C5' | H5'' | 114.2° | 60.0° |
| O5' | C5' | C4' | H5' | 119.6° | 120.0° |
| O5' | C5' | C4' | H5'' | 119.6° | 120.0° |
| O5' | C5' | H5' | H5'' | 121.3° | 120.0° |
| O5' | C5' | C4' | O4' | 86.1° | 68.6° |
| O5' | C5' | C4' | C3' | 50.0° | 177.2° |
| O5' | C5' | C4' | H4' | 162.1° | 54.3° |
| C4' | C5' | H5' | H5'' | 121.3° | 120.0° |
| C5' | C4' | O4' | C3' | 142.4° | 118.5° |
| C5' | C4' | O4' | H4' | 111.3° | 122.9° |
| C5' | C4' | C3' | H4' | 112.1° | 122.8° |
| C5' | C4' | O4' | C1' | 111.8° | 158.5° |
| C5' | C4' | C3' | O3' | 108.0° | 86.3° |
| C5' | C4' | C3' | C2' | 116.4° | 155.5° |
| C5' | C4' | C3' | H3' | 6.5° | 37.3° |
| H5' | C5' | C4' | O4' | 33.4° | 51.4° |
| H5' | C5' | C4' | C3' | 169.6° | 62.8° |
| H5' | C5' | C4' | H4' | 78.3° | 174.3° |
| H5'' | C5' | C4' | O4' | 154.3° | 171.4° |
| H5'' | C5' | C4' | C3' | 69.5° | 57.2° |
| H5'' | C5' | C4' | H4' | 42.5° | 65.7° |
| O4' | C4' | C3' | H4' | 106.8° | 118.6° |
| O4' | C4' | C3' | O3' | 110.9° | 155.2° |
| O4' | C4' | C3' | C2' | 24.7° | 37.0° |
| O4' | C4' | C3' | H3' | 134.6° | 81.2° |
| C4' | O4' | C1' | C2' | 26.6° | 26.4° |
| C4' | O4' | C1' | N9 | 122.0° | 145.9° |
| C4' | O4' | C1' | H1' | 131.5° | 93.0° |
| C3' | C4' | O4' | C1' | 30.5° | 40.0° |
| C4' | C3' | O3' | C2' | 129.8° | 112.7° |
| C4' | C3' | O3' | H3' | 114.0° | 123.7° |
| C4' | C3' | C2' | H3' | 109.9° | 118.2° |
| C4' | C3' | O3' | HO3' | 50.2° | 180.0° |
| C4' | C3' | C2' | C1' | 8.4° | 20.8° |
| C4' | C3' | C2' | H2' | 127.0° | 139.5° |
| C4' | C3' | C2' | H2'' | 110.1° | 97.9° |
| H4' | C4' | O4' | C1' | 136.8° | 78.6° |
| H4' | C4' | C3' | O3' | 4.1° | 36.5° |
| H4' | C4' | C3' | C2' | 131.5° | 81.6° |
| H4' | C4' | C3' | H3' | 118.5° | 160.2° |
| O4' | C1' | C2' | C3' | 10.8° | 2.0° |
| O4' | C1' | C2' | N9 | 146.7° | 119.5° |
| O4' | C1' | C2' | H1' | 105.2° | 119.4° |
| O4' | C1' | C2' | H2' | 107.8° | 116.6° |
| O4' | C1' | C2' | H2'' | 129.4° | 120.7° |
| O4' | C1' | N9 | H1' | 106.7° | 121.1° |
| O4' | C1' | N9 | C8 | 106.1° | 22.9° |
| O4' | C1' | N9 | C4 | 92.2° | 157.5° |
| O3' | C3' | C2' | H3' | 116.7° | 123.7° |
| O3' | C3' | C2' | C1' | 125.0° | 139.0° |
| O3' | C3' | C2' | H2' | 6.4° | 102.4° |
| O3' | C3' | C2' | H2'' | 116.5° | 20.3° |
| C2' | C3' | O3' | HO3' | 180.0° | 67.3° |
| C3' | C2' | C1' | H2' | 118.5° | 118.6° |
| C3' | C2' | C1' | H2'' | 118.6° | 118.7° |
| C3' | C2' | H2' | H2'' | 124.1° | 122.6° |
| C3' | C2' | C1' | N9 | 135.9° | 121.5° |
| C3' | C2' | C1' | H1' | 116.0° | 117.4° |
| H3' | C3' | O3' | HO3' | 63.8° | 56.4° |
| H3' | C3' | C2' | C1' | 118.3° | 97.4° |
| H3' | C3' | C2' | H2' | 123.1° | 21.3° |
| H3' | C3' | C2' | H2'' | 0.2° | 143.9° |
| C1' | C2' | H2' | H2'' | 124.1° | 122.7° |
| C2' | C1' | N9 | H1' | 108.0° | 121.1° |
| C2' | C1' | N9 | C8 | 39.3° | 95.0° |
| C2' | C1' | N9 | C4 | 122.4° | 84.7° |
| H2' | C2' | C1' | N9 | 105.6° | 2.8° |
| H2' | C2' | C1' | H1' | 2.5° | 123.9° |
| H2'' | C2' | C1' | N9 | 17.3° | 119.8° |
| H2'' | C2' | C1' | H1' | 125.4° | 1.3° |
| C1' | N9 | C8 | C4 | 164.1° | 179.7° |
| C1' | N9 | C8 | N7 | 163.7° | 180.0° |
| C1' | N9 | C8 | H8 | 16.3° | 0.2° |
| C1' | N9 | C4 | C5 | 164.2° | 179.9° |
| C1' | N9 | C4 | N3 | 20.8° | 0.1° |
| H1' | C1' | N9 | C8 | 147.3° | 144.0° |
| H1' | C1' | N9 | C4 | 14.4° | 36.4° |
| N9 | C8 | N7 | H8 | 180.0° | 179.9° |
| N9 | C8 | N7 | C5 | 0.5° | 0.0° |
| C8 | N9 | C4 | C5 | 0.1° | 0.4° |
| C8 | N9 | C4 | N3 | 174.9° | 179.6° |
| C4 | N9 | C8 | N7 | 0.4° | 0.3° |
| C4 | N9 | C8 | H8 | 179.6° | 179.8° |
| N9 | C4 | C5 | N7 | 0.2° | 0.4° |
| N9 | C4 | C5 | C6 | 164.9° | 180.0° |
| N9 | C4 | C5 | N3 | 175.6° | 180.0° |
| N9 | C4 | N3 | C2 | 171.1° | 179.9° |
| C8 | N7 | C5 | C6 | 162.7° | 179.8° |
| C8 | N7 | C5 | C4 | 0.5° | 0.2° |
| H8 | C8 | N7 | C5 | 179.4° | 179.9° |
| N7 | C5 | C6 | C4 | 161.6° | 179.6° |
| N7 | C5 | C6 | O6 | 3.9° | 0.4° |
| N7 | C5 | C6 | N1 | 170.9° | 179.6° |
| N7 | C5 | C4 | N3 | 175.8° | 179.6° |
| C5 | C6 | O6 | N1 | 174.4° | 180.0° |
| C5 | C6 | N1 | C2 | 1.6° | 0.0° |
| C5 | C6 | N1 | H1 | 178.4° | 180.0° |
| C6 | C5 | C4 | N3 | 10.7° | 0.0° |
| C4 | C5 | C6 | O6 | 165.5° | 180.0° |
| C4 | C5 | C6 | N1 | 9.3° | 0.0° |
| C5 | C4 | N3 | C2 | 3.2° | 0.0° |
| O6 | C6 | N1 | C2 | 173.7° | 180.0° |
| O6 | C6 | N1 | H1 | 6.3° | 0.0° |
| C6 | N1 | C2 | H1 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 5.5° | 0.0° |
| C6 | N1 | C2 | H2 | 174.5° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 4.9° | 0.0° |
| H1 | N1 | C2 | N3 | 174.5° | 180.0° |
| H1 | N1 | C2 | H2 | 5.5° | 0.0° |
| H2 | C2 | N3 | C4 | 175.1° | 180.0° |
