2BU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP1 | doub | 1.50Å | 1.48Å | |
| P | OP2 | sing | 1.62Å | 1.48Å | |
| P | OP3 | sing | 1.62Å | 17.70Å | |
| P | O5' | sing | 1.62Å | 1.61Å | |
| OP2 | HOP2 | sing | 0.98Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.98Å | 0.95Å | |
| O5' | C5' | sing | 1.42Å | 1.43Å | |
| C5' | C4' | sing | 1.52Å | 1.53Å | |
| C5' | H5' | sing | 1.09Å | 1.09Å | |
| C5' | H5'' | sing | 1.09Å | 1.09Å | |
| C4' | O4' | sing | 1.44Å | 1.45Å | |
| C4' | C3' | sing | 1.53Å | 1.52Å | |
| C4' | H4' | sing | 1.09Å | 1.09Å | |
| O4' | C1' | sing | 1.44Å | 1.44Å | |
| C1' | N9 | sing | 1.46Å | 1.48Å | |
| C1' | C2' | sing | 1.52Å | 1.51Å | |
| C1' | H1' | sing | 1.10Å | 1.08Å | |
| N9 | C4 | sing | 1.37Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.37Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.35Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| N3 | C2 | doub | 1.35Å | 1.33Å | Aromatic |
| C2 | N1 | sing | 1.36Å | 1.34Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N1 | C6 | doub | 1.37Å | 1.34Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.35Å | |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| N6 | CB1 | sing | 1.45Å | 1.49Å | |
| N6 | H6 | sing | 1.01Å | 1.01Å | |
| CB1 | CB2 | sing | 1.53Å | 1.58Å | |
| CB1 | HB12 | sing | 1.09Å | 1.10Å | |
| CB1 | HB11 | sing | 1.09Å | 1.11Å | |
| CB2 | OH2 | sing | 1.43Å | 1.06Å | |
| CB2 | CB3 | sing | 1.54Å | 1.60Å | |
| CB2 | HB2 | sing | 1.10Å | 1.08Å | |
| OH2 | HO2 | sing | 0.97Å | 0.95Å | |
| CB3 | OH3 | sing | 1.43Å | 1.12Å | |
| CB3 | CB4 | sing | 1.53Å | 1.55Å | |
| CB3 | HB3 | sing | 1.10Å | 1.06Å | |
| OH3 | HO3 | sing | 0.97Å | 0.98Å | |
| CB4 | OH4 | sing | 1.42Å | 1.44Å | |
| CB4 | HB41 | sing | 1.09Å | 1.03Å | |
| CB4 | HB42 | sing | 1.09Å | 1.08Å | |
| OH4 | HO4 | sing | 0.97Å | 0.97Å | |
| C5 | N7 | sing | 1.37Å | 1.41Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.29Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.09Å | |
| C2' | C3' | sing | 1.51Å | 1.51Å | |
| C2' | H2' | sing | 1.10Å | 1.08Å | |
| C2' | H2'' | sing | 1.09Å | 1.09Å | |
| C3' | O3' | sing | 1.43Å | 1.45Å | |
| C3' | H3' | sing | 1.09Å | 1.09Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | OP2 | 119.8° | 115.3° |
| OP1 | P | OP3 | 115.5° | 115.0° |
| OP1 | P | O5' | 108.4° | 115.0° |
| OP2 | P | OP3 | 104.8° | 103.3° |
| OP2 | P | O5' | 108.1° | 103.8° |
| P | OP2 | HOP2 | 119.8° | 118.9° |
| OP3 | P | O5' | 97.9° | 102.9° |
| P | OP3 | HOP3 | 115.5° | 119.0° |
| P | O5' | C5' | 120.2° | 118.5° |
| O5' | C5' | C4' | 111.7° | 108.7° |
| O5' | C5' | H5' | 109.2° | 109.2° |
| O5' | C5' | H5'' | 109.0° | 109.2° |
| C4' | C5' | H5' | 109.2° | 110.0° |
| C4' | C5' | H5'' | 108.9° | 110.1° |
| C5' | C4' | O4' | 111.0° | 108.0° |
| C5' | C4' | C3' | 110.5° | 112.7° |
| C5' | C4' | H4' | 108.7° | 109.4° |
| H5' | C5' | H5'' | 109.0° | 109.6° |
| O4' | C4' | C3' | 107.5° | 106.8° |
| O4' | C4' | H4' | 109.3° | 107.7° |
| C4' | O4' | C1' | 109.8° | 108.7° |
| C3' | C4' | H4' | 109.8° | 112.0° |
| C4' | C3' | C2' | 106.0° | 103.2° |
| C4' | C3' | O3' | 112.2° | 109.6° |
| C4' | C3' | H3' | 109.1° | 113.9° |
| O4' | C1' | N9 | 109.7° | 110.0° |
| O4' | C1' | C2' | 107.9° | 106.8° |
| O4' | C1' | H1' | 109.1° | 108.1° |
| N9 | C1' | C2' | 112.0° | 114.3° |
| N9 | C1' | H1' | 110.0° | 105.9° |
| C1' | N9 | C4 | 128.6° | 126.8° |
| C1' | N9 | C8 | 127.9° | 126.0° |
| C2' | C1' | H1' | 108.1° | 111.7° |
| C1' | C2' | C3' | 104.8° | 101.6° |
| C1' | C2' | H2' | 110.0° | 110.4° |
| C1' | C2' | H2'' | 111.1° | 111.8° |
| C4 | N9 | C8 | 103.4° | 107.1° |
| N9 | C4 | N3 | 127.3° | 127.6° |
| N9 | C4 | C5 | 106.1° | 105.2° |
| N9 | C8 | N7 | 118.1° | 112.1° |
| N9 | C8 | H8 | 120.8° | 122.3° |
| N3 | C4 | C5 | 126.5° | 127.2° |
| C4 | N3 | C2 | 111.5° | 110.5° |
| C4 | C5 | C6 | 117.1° | 117.7° |
| C4 | C5 | N7 | 111.0° | 110.7° |
| N3 | C2 | N1 | 127.0° | 128.8° |
| N3 | C2 | H2 | 116.6° | 115.6° |
| N1 | C2 | H2 | 116.5° | 115.5° |
| C2 | N1 | C6 | 120.6° | 118.3° |
| N1 | C6 | N6 | 118.8° | 121.0° |
| N1 | C6 | C5 | 117.3° | 117.6° |
| N6 | C6 | C5 | 123.3° | 121.4° |
| C6 | N6 | CB1 | 119.0° | 123.6° |
| C6 | N6 | H6 | 116.8° | 118.5° |
| C6 | C5 | N7 | 131.9° | 131.7° |
| CB1 | N6 | H6 | 111.3° | 117.9° |
| N6 | CB1 | CB2 | 106.9° | 109.9° |
| N6 | CB1 | HB12 | 108.1° | 108.2° |
| N6 | CB1 | HB11 | 110.1° | 108.2° |
| CB2 | CB1 | HB12 | 110.8° | 111.0° |
| CB2 | CB1 | HB11 | 109.0° | 111.1° |
| CB1 | CB2 | OH2 | 109.0° | 107.5° |
| CB1 | CB2 | CB3 | 123.7° | 114.0° |
| CB1 | CB2 | HB2 | 109.0° | 110.2° |
| HB12 | CB1 | HB11 | 111.9° | 108.4° |
| OH2 | CB2 | CB3 | 59.1° | 108.0° |
| OH2 | CB2 | HB2 | 138.8° | 107.1° |
| CB2 | OH2 | HO2 | 108.2° | 106.1° |
| CB3 | CB2 | HB2 | 109.8° | 109.8° |
| CB2 | CB3 | OH3 | 115.5° | 109.8° |
| CB2 | CB3 | CB4 | 109.0° | 112.9° |
| CB2 | CB3 | HB3 | 106.7° | 110.2° |
| OH3 | CB3 | CB4 | 111.6° | 107.9° |
| OH3 | CB3 | HB3 | 104.4° | 106.2° |
| CB3 | OH3 | HO3 | 107.9° | 106.3° |
| CB4 | CB3 | HB3 | 109.3° | 109.6° |
| CB3 | CB4 | OH4 | 109.6° | 108.8° |
| CB3 | CB4 | HB41 | 107.3° | 111.7° |
| CB3 | CB4 | HB42 | 108.9° | 111.1° |
| OH4 | CB4 | HB41 | 110.5° | 107.5° |
| OH4 | CB4 | HB42 | 109.0° | 107.9° |
| CB4 | OH4 | HO4 | 109.2° | 106.6° |
| HB41 | CB4 | HB42 | 111.5° | 109.6° |
| C5 | N7 | C8 | 101.3° | 104.9° |
| N7 | C8 | H8 | 121.0° | 125.6° |
| C3' | C2' | H2' | 110.2° | 110.0° |
| C3' | C2' | H2'' | 110.4° | 114.1° |
| C2' | C3' | O3' | 111.1° | 108.4° |
| C2' | C3' | H3' | 109.0° | 113.7° |
| H2' | C2' | H2'' | 110.2° | 108.7° |
| O3' | C3' | H3' | 109.3° | 107.9° |
| C3' | O3' | HO3' | 112.2° | 106.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | OP2 | OP3 | 131.7° | 126.2° |
| OP1 | P | OP2 | O5' | 124.7° | 126.6° |
| OP1 | P | OP3 | O5' | 114.7° | 125.8° |
| OP1 | P | OP2 | HOP2 | 180.0° | 48.8° |
| OP1 | P | OP3 | HOP3 | 180.0° | 48.0° |
| OP1 | P | O5' | C5' | 55.7° | 180.0° |
| OP2 | P | OP3 | O5' | 111.2° | 107.7° |
| OP2 | P | OP3 | HOP3 | 45.9° | 78.5° |
| OP2 | P | O5' | C5' | 173.0° | 53.2° |
| OP3 | P | OP2 | HOP2 | 48.3° | 77.5° |
| OP3 | P | O5' | C5' | 64.6° | 54.2° |
| O5' | P | OP2 | HOP2 | 55.3° | 175.4° |
| O5' | P | OP3 | HOP3 | 65.3° | 173.8° |
| P | O5' | C5' | C4' | 171.6° | 180.0° |
| P | O5' | C5' | H5' | 50.8° | 59.9° |
| P | O5' | C5' | H5'' | 68.1° | 59.9° |
| O5' | C5' | C4' | H5' | 120.8° | 119.5° |
| O5' | C5' | C4' | H5'' | 120.3° | 119.6° |
| O5' | C5' | H5' | H5'' | 118.9° | 119.6° |
| O5' | C5' | C4' | O4' | 60.3° | 61.8° |
| O5' | C5' | C4' | C3' | 58.9° | 179.5° |
| O5' | C5' | C4' | H4' | 179.4° | 55.2° |
| C4' | C5' | H5' | H5'' | 118.8° | 121.2° |
| C5' | C4' | O4' | C3' | 121.0° | 121.5° |
| C5' | C4' | O4' | H4' | 119.9° | 118.0° |
| C5' | C4' | C3' | H4' | 119.9° | 123.8° |
| C5' | C4' | O4' | C1' | 124.8° | 116.0° |
| C5' | C4' | C3' | C2' | 112.3° | 92.6° |
| C5' | C4' | C3' | O3' | 126.2° | 152.1° |
| C5' | C4' | C3' | H3' | 4.9° | 31.1° |
| H5' | C5' | C4' | O4' | 60.5° | 57.7° |
| H5' | C5' | C4' | C3' | 179.7° | 60.0° |
| H5' | C5' | C4' | H4' | 59.8° | 174.8° |
| H5'' | C5' | C4' | O4' | 179.4° | 178.6° |
| H5'' | C5' | C4' | C3' | 61.4° | 60.9° |
| H5'' | C5' | C4' | H4' | 59.1° | 64.4° |
| O4' | C4' | C3' | H4' | 118.8° | 117.7° |
| C4' | O4' | C1' | N9 | 137.5° | 141.8° |
| C4' | O4' | C1' | C2' | 15.2° | 17.2° |
| C4' | O4' | C1' | H1' | 102.0° | 103.0° |
| O4' | C4' | C3' | C2' | 9.0° | 25.9° |
| O4' | C4' | C3' | O3' | 112.5° | 89.4° |
| O4' | C4' | C3' | H3' | 126.3° | 149.6° |
| C3' | C4' | O4' | C1' | 3.8° | 5.5° |
| C4' | C3' | C2' | C1' | 17.5° | 34.8° |
| C4' | C3' | C2' | O3' | 122.2° | 116.1° |
| C4' | C3' | C2' | H3' | 117.4° | 123.9° |
| C4' | C3' | C2' | H2' | 100.9° | 82.3° |
| C4' | C3' | C2' | H2'' | 137.2° | 155.2° |
| C4' | C3' | O3' | H3' | 121.2° | 124.6° |
| C4' | C3' | O3' | HO3' | 180.0° | 62.8° |
| H4' | C4' | O4' | C1' | 115.3° | 126.0° |
| H4' | C4' | C3' | C2' | 127.8° | 143.6° |
| H4' | C4' | C3' | O3' | 6.3° | 28.3° |
| H4' | C4' | C3' | H3' | 114.9° | 92.7° |
| O4' | C1' | N9 | C2' | 119.8° | 120.1° |
| O4' | C1' | N9 | H1' | 120.0° | 116.5° |
| O4' | C1' | C2' | H1' | 117.9° | 117.9° |
| O4' | C1' | N9 | C4 | 101.2° | 146.5° |
| O4' | C1' | N9 | C8 | 80.8° | 33.5° |
| O4' | C1' | C2' | C3' | 20.2° | 32.7° |
| O4' | C1' | C2' | H2' | 98.3° | 84.0° |
| O4' | C1' | C2' | H2'' | 139.5° | 154.9° |
| N9 | C1' | C2' | H1' | 121.3° | 120.2° |
| C1' | N9 | C4 | C8 | 178.4° | 180.0° |
| C1' | N9 | C4 | N3 | 5.3° | 0.0° |
| C1' | N9 | C4 | C5 | 177.8° | 180.0° |
| C1' | N9 | C8 | N7 | 177.7° | 180.0° |
| C1' | N9 | C8 | H8 | 1.3° | 0.0° |
| N9 | C1' | C2' | C3' | 141.0° | 154.6° |
| N9 | C1' | C2' | H2' | 22.6° | 37.9° |
| N9 | C1' | C2' | H2'' | 99.7° | 83.3° |
| C2' | C1' | N9 | C4 | 139.0° | 93.4° |
| C2' | C1' | N9 | C8 | 39.0° | 86.6° |
| C1' | C2' | C3' | H2' | 118.3° | 117.0° |
| C1' | C2' | C3' | H2'' | 119.7° | 120.5° |
| C1' | C2' | H2' | H2'' | 122.8° | 122.9° |
| C1' | C2' | C3' | O3' | 104.7° | 81.4° |
| C1' | C2' | C3' | H3' | 134.9° | 158.7° |
| H1' | C1' | N9 | C4 | 18.8° | 30.0° |
| H1' | C1' | N9 | C8 | 159.2° | 150.0° |
| H1' | C1' | C2' | C3' | 97.7° | 85.2° |
| H1' | C1' | C2' | H2' | 143.9° | 158.1° |
| H1' | C1' | C2' | H2'' | 21.6° | 37.0° |
| N9 | C4 | N3 | C5 | 176.2° | 180.0° |
| N9 | C4 | N3 | C2 | 176.4° | 180.0° |
| N9 | C4 | C5 | C6 | 177.7° | 180.0° |
| N9 | C4 | C5 | N7 | 0.3° | 0.0° |
| C4 | N9 | C8 | N7 | 0.7° | 0.0° |
| C4 | N9 | C8 | H8 | 179.8° | 180.0° |
| C8 | N9 | C4 | N3 | 176.3° | 180.0° |
| C8 | N9 | C4 | C5 | 0.6° | 0.0° |
| N9 | C8 | N7 | C5 | 0.5° | 0.0° |
| N9 | C8 | N7 | H8 | 179.1° | 180.0° |
| C4 | N3 | C2 | N1 | 1.1° | 0.0° |
| C4 | N3 | C2 | H2 | 177.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.9° | 0.0° |
| N3 | C4 | C5 | N7 | 176.5° | 180.0° |
| C5 | C4 | N3 | C2 | 0.2° | 0.1° |
| C4 | C5 | C6 | N1 | 0.4° | 0.0° |
| C4 | C5 | C6 | N6 | 170.5° | 180.0° |
| C4 | C5 | C6 | N7 | 176.7° | 180.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.0° |
| N3 | C2 | N1 | H2 | 178.9° | 180.0° |
| N3 | C2 | N1 | C6 | 1.6° | 0.0° |
| C2 | N1 | C6 | N6 | 172.1° | 180.0° |
| C2 | N1 | C6 | C5 | 0.7° | 0.0° |
| H2 | C2 | N1 | C6 | 177.3° | 180.0° |
| N1 | C6 | N6 | C5 | 170.8° | 180.0° |
| N1 | C6 | N6 | CB1 | 147.3° | 0.0° |
| N1 | C6 | N6 | H6 | 9.1° | 179.9° |
| N1 | C6 | C5 | N7 | 176.4° | 180.0° |
| C6 | N6 | CB1 | H6 | 140.2° | 179.9° |
| C6 | N6 | CB1 | CB2 | 163.4° | 178.6° |
| C6 | N6 | CB1 | HB12 | 44.0° | 60.0° |
| C6 | N6 | CB1 | HB11 | 78.4° | 57.2° |
| N6 | C6 | C5 | N7 | 12.7° | 0.0° |
| C5 | C6 | N6 | CB1 | 41.9° | 180.0° |
| C5 | C6 | N6 | H6 | 179.9° | 0.1° |
| C6 | C5 | N7 | C8 | 176.8° | 180.0° |
| N6 | CB1 | CB2 | HB12 | 117.5° | 119.6° |
| N6 | CB1 | CB2 | HB11 | 118.9° | 119.7° |
| N6 | CB1 | HB12 | HB11 | 121.3° | 117.1° |
| N6 | CB1 | CB2 | OH2 | 34.3° | 60.7° |
| N6 | CB1 | CB2 | CB3 | 99.3° | 179.6° |
| N6 | CB1 | CB2 | HB2 | 129.4° | 55.7° |
| H6 | N6 | CB1 | CB2 | 56.4° | 1.3° |
| H6 | N6 | CB1 | HB12 | 175.7° | 120.1° |
| H6 | N6 | CB1 | HB11 | 61.9° | 122.7° |
| CB2 | CB1 | HB12 | HB11 | 121.9° | 122.3° |
| CB1 | CB2 | OH2 | CB3 | 118.5° | 123.4° |
| CB1 | CB2 | OH2 | HB2 | 156.3° | 118.5° |
| CB1 | CB2 | CB3 | HB2 | 130.9° | 124.2° |
| CB1 | CB2 | OH2 | HO2 | 141.2° | 69.5° |
| CB1 | CB2 | CB3 | OH3 | 20.0° | 176.6° |
| CB1 | CB2 | CB3 | CB4 | 106.6° | 62.8° |
| CB1 | CB2 | CB3 | HB3 | 135.5° | 60.0° |
| HB12 | CB1 | CB2 | OH2 | 151.8° | 179.7° |
| HB12 | CB1 | CB2 | CB3 | 143.2° | 60.0° |
| HB12 | CB1 | CB2 | HB2 | 11.9° | 63.9° |
| HB11 | CB1 | CB2 | OH2 | 84.6° | 59.0° |
| HB11 | CB1 | CB2 | CB3 | 19.7° | 60.7° |
| HB11 | CB1 | CB2 | HB2 | 111.6° | 175.4° |
| OH2 | CB2 | CB3 | HB2 | 135.8° | 116.4° |
| OH2 | CB2 | CB3 | OH3 | 73.3° | 64.0° |
| OH2 | CB2 | CB3 | CB4 | 160.1° | 56.6° |
| OH2 | CB2 | CB3 | HB3 | 42.2° | 179.4° |
| CB3 | CB2 | OH2 | HO2 | 100.3° | 167.1° |
| CB2 | CB3 | OH3 | CB4 | 125.2° | 123.5° |
| CB2 | CB3 | OH3 | HB3 | 116.8° | 119.1° |
| CB2 | CB3 | CB4 | HB3 | 116.2° | 123.2° |
| CB2 | CB3 | OH3 | HO3 | 99.0° | 63.3° |
| CB2 | CB3 | CB4 | OH4 | 154.8° | 178.5° |
| CB2 | CB3 | CB4 | HB41 | 34.8° | 60.0° |
| CB2 | CB3 | CB4 | HB42 | 86.0° | 62.8° |
| HB2 | CB2 | OH2 | HO2 | 15.1° | 48.9° |
| HB2 | CB2 | CB3 | OH3 | 150.9° | 52.4° |
| HB2 | CB2 | CB3 | CB4 | 24.3° | 173.0° |
| HB2 | CB2 | CB3 | HB3 | 93.5° | 64.2° |
| OH3 | CB3 | CB4 | HB3 | 115.0° | 115.2° |
| OH3 | CB3 | CB4 | OH4 | 76.4° | 59.9° |
| OH3 | CB3 | CB4 | HB41 | 163.6° | 178.4° |
| OH3 | CB3 | CB4 | HB42 | 42.8° | 58.8° |
| CB4 | CB3 | OH3 | HO3 | 135.7° | 173.2° |
| CB3 | CB4 | OH4 | HB41 | 118.1° | 121.1° |
| CB3 | CB4 | OH4 | HB42 | 119.2° | 120.7° |
| CB3 | CB4 | HB41 | HB42 | 119.2° | 123.6° |
| CB3 | CB4 | OH4 | HO4 | 6.3° | 8.2° |
| HB3 | CB3 | OH3 | HO3 | 17.8° | 55.8° |
| HB3 | CB3 | CB4 | OH4 | 38.6° | 55.3° |
| HB3 | CB3 | CB4 | HB41 | 81.4° | 63.2° |
| HB3 | CB3 | CB4 | HB42 | 157.8° | 174.0° |
| OH4 | CB4 | HB41 | HB42 | 121.3° | 117.1° |
| HB41 | CB4 | OH4 | HO4 | 124.4° | 113.0° |
| HB42 | CB4 | OH4 | HO4 | 112.8° | 128.9° |
| C5 | N7 | C8 | H8 | 179.5° | 180.0° |
| C3' | C2' | H2' | H2'' | 122.1° | 125.7° |
| C2' | C3' | O3' | H3' | 120.3° | 123.5° |
| C2' | C3' | O3' | HO3' | 61.5° | 174.7° |
| H2' | C2' | C3' | O3' | 137.0° | 161.6° |
| H2' | C2' | C3' | H3' | 16.5° | 41.6° |
| H2'' | C2' | C3' | O3' | 15.0° | 39.1° |
| H2'' | C2' | C3' | H3' | 105.5° | 80.9° |
| H3' | C3' | O3' | HO3' | 58.8° | 61.7° |
