PQ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP3 | sing | 1.62Å | 1.49Å | |
| P | OP2 | sing | 1.62Å | 1.49Å | |
| P | O5' | sing | 1.62Å | 1.59Å | |
| P | OP1 | doub | 1.50Å | 70.65Å | |
| OP3 | HOP3 | sing | 0.98Å | 0.95Å | |
| OP2 | HOP2 | sing | 0.98Å | 0.95Å | |
| O5' | C5' | sing | 1.42Å | 1.42Å | |
| C5' | C4' | sing | 1.52Å | 1.50Å | |
| C5' | H5' | sing | 1.09Å | 1.12Å | |
| C5' | H5'' | sing | 1.09Å | 1.12Å | |
| C4' | O4' | sing | 1.44Å | 1.45Å | |
| C4' | C3' | sing | 1.52Å | 1.51Å | |
| C4' | H4' | sing | 1.10Å | 1.11Å | |
| O4' | C1' | sing | 1.44Å | 1.42Å | |
| C1' | N9 | sing | 1.46Å | 1.47Å | |
| C1' | C2' | sing | 1.53Å | 1.54Å | |
| C1' | H1' | sing | 1.10Å | 1.11Å | |
| N9 | C4 | sing | 1.37Å | 1.41Å | Aromatic |
| N9 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | N3 | sing | 1.36Å | 1.36Å | |
| C4 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| N3 | C2 | doub | 1.31Å | 1.33Å | |
| C2 | N2 | sing | 1.37Å | 1.34Å | |
| C2 | N1 | sing | 1.41Å | 1.37Å | |
| N2 | HN21 | sing | 0.99Å | 1.02Å | |
| N2 | HN22 | sing | 0.99Å | 1.02Å | |
| N1 | C6 | sing | 1.40Å | 1.39Å | |
| N1 | HN1 | sing | 1.02Å | 1.02Å | |
| C6 | O6 | doub | 1.23Å | 1.25Å | |
| C6 | C5 | sing | 1.44Å | 1.45Å | |
| C5 | C7 | sing | 1.41Å | 1.37Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.34Å | Aromatic |
| C7 | C10 | sing | 1.48Å | 1.53Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C10 | N11 | sing | 1.45Å | 1.48Å | |
| C10 | H101 | sing | 1.11Å | 1.12Å | |
| C10 | H102 | sing | 1.10Å | 1.12Å | |
| N11 | H111 | sing | 1.00Å | 1.02Å | |
| N11 | H112 | sing | 1.00Å | 1.02Å | |
| C2' | O2' | sing | 1.43Å | 1.42Å | |
| C2' | C3' | sing | 1.52Å | 1.53Å | |
| C2' | H1 | sing | 1.09Å | 1.12Å | |
| O2' | H2' | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.41Å | 1.43Å | |
| C3' | H3' | sing | 1.10Å | 1.12Å | |
| O3' | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP3 | P | OP2 | 119.3° | 103.3° |
| OP3 | P | O5' | 110.2° | 103.7° |
| OP3 | P | OP1 | 55.5° | 115.3° |
| P | OP3 | HOP3 | 119.3° | 118.9° |
| OP2 | P | O5' | 107.8° | 102.9° |
| OP2 | P | OP1 | 165.4° | 115.0° |
| P | OP2 | HOP2 | 119.3° | 119.0° |
| O5' | P | OP1 | 65.7° | 115.0° |
| P | O5' | C5' | 121.2° | 118.5° |
| O5' | C5' | C4' | 109.9° | 108.7° |
| O5' | C5' | H5' | 112.0° | 109.1° |
| O5' | C5' | H5'' | 112.1° | 109.2° |
| C4' | C5' | H5' | 112.1° | 110.1° |
| C4' | C5' | H5'' | 112.1° | 110.1° |
| C5' | C4' | O4' | 108.0° | 109.8° |
| C5' | C4' | C3' | 114.2° | 113.5° |
| C5' | C4' | H4' | 106.1° | 108.7° |
| H5' | C5' | H5'' | 98.3° | 109.6° |
| O4' | C4' | C3' | 105.9° | 105.2° |
| O4' | C4' | H4' | 114.5° | 108.3° |
| C4' | O4' | C1' | 110.7° | 108.3° |
| C3' | C4' | H4' | 108.3° | 111.2° |
| C4' | C3' | C2' | 107.1° | 102.2° |
| C4' | C3' | O3' | 118.7° | 112.2° |
| C4' | C3' | H3' | 113.3° | 110.2° |
| O4' | C1' | N9 | 107.6° | 109.4° |
| O4' | C1' | C2' | 109.4° | 107.6° |
| O4' | C1' | H1' | 113.8° | 108.2° |
| N9 | C1' | C2' | 117.1° | 113.7° |
| N9 | C1' | H1' | 105.5° | 105.2° |
| C1' | N9 | C4 | 127.8° | 126.2° |
| C1' | N9 | C8 | 125.3° | 124.9° |
| C2' | C1' | H1' | 103.6° | 112.6° |
| C1' | C2' | O2' | 106.8° | 109.3° |
| C1' | C2' | C3' | 102.9° | 102.9° |
| C1' | C2' | H1 | 115.5° | 114.0° |
| C4 | N9 | C8 | 106.9° | 108.9° |
| N9 | C4 | N3 | 126.5° | 123.4° |
| N9 | C4 | C5 | 104.5° | 107.9° |
| N9 | C8 | C7 | 110.0° | 108.4° |
| N9 | C8 | H8 | 127.0° | 120.5° |
| N3 | C4 | C5 | 129.0° | 128.6° |
| C4 | N3 | C2 | 112.2° | 113.6° |
| C4 | C5 | C6 | 117.7° | 118.6° |
| C4 | C5 | C7 | 112.4° | 108.0° |
| N3 | C2 | N2 | 120.1° | 122.0° |
| N3 | C2 | N1 | 124.1° | 122.6° |
| N2 | C2 | N1 | 115.8° | 115.4° |
| C2 | N2 | HN21 | 120.0° | 118.2° |
| C2 | N2 | HN22 | 108.4° | 118.2° |
| C2 | N1 | C6 | 125.0° | 125.1° |
| C2 | N1 | HN1 | 116.7° | 117.5° |
| HN21 | N2 | HN22 | 108.5° | 123.5° |
| C6 | N1 | HN1 | 118.3° | 117.4° |
| N1 | C6 | O6 | 119.2° | 124.7° |
| N1 | C6 | C5 | 111.9° | 111.4° |
| O6 | C6 | C5 | 128.9° | 123.9° |
| C6 | C5 | C7 | 129.9° | 133.4° |
| C5 | C7 | C8 | 106.1° | 106.8° |
| C5 | C7 | C10 | 127.1° | 127.2° |
| C8 | C7 | C10 | 126.8° | 126.0° |
| C7 | C8 | H8 | 122.9° | 131.0° |
| C7 | C10 | N11 | 109.8° | 113.0° |
| C7 | C10 | H101 | 112.1° | 111.9° |
| C7 | C10 | H102 | 112.1° | 112.3° |
| N11 | C10 | H101 | 112.1° | 106.7° |
| N11 | C10 | H102 | 112.1° | 106.6° |
| C10 | N11 | H111 | 109.8° | 118.7° |
| C10 | N11 | H112 | 112.1° | 118.7° |
| H101 | C10 | H102 | 98.3° | 105.9° |
| H111 | N11 | H112 | 112.0° | 121.1° |
| O2' | C2' | C3' | 110.4° | 111.2° |
| O2' | C2' | H1 | 108.7° | 106.9° |
| C2' | O2' | H2' | 106.8° | 107.3° |
| C3' | C2' | H1 | 112.2° | 112.6° |
| C2' | C3' | O3' | 124.2° | 113.5° |
| C2' | C3' | H3' | 104.5° | 109.5° |
| O3' | C3' | H3' | 85.8° | 109.0° |
| C3' | O3' | H2 | 118.6° | 106.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP3 | P | OP2 | O5' | 126.5° | 107.7° |
| OP3 | P | OP2 | OP1 | 65.3° | 126.5° |
| OP3 | P | O5' | OP1 | 34.2° | 126.9° |
| OP3 | P | OP2 | HOP2 | 180.0° | 78.5° |
| OP3 | P | O5' | C5' | 28.8° | 53.2° |
| OP2 | P | O5' | OP1 | 165.9° | 125.8° |
| OP2 | P | OP3 | HOP3 | 180.0° | 77.5° |
| OP2 | P | O5' | C5' | 102.9° | 54.2° |
| O5' | P | OP3 | HOP3 | 54.6° | 175.4° |
| O5' | P | OP2 | HOP2 | 53.5° | 173.8° |
| P | O5' | C5' | C4' | 123.0° | 180.0° |
| P | O5' | C5' | H5' | 111.7° | 59.9° |
| P | O5' | C5' | H5'' | 2.3° | 59.9° |
| OP1 | P | OP3 | HOP3 | 16.2° | 48.7° |
| OP1 | P | OP2 | HOP2 | 114.7° | 48.0° |
| OP1 | P | O5' | C5' | 63.0° | 180.0° |
| O5' | C5' | C4' | H5' | 125.3° | 119.5° |
| O5' | C5' | C4' | H5'' | 125.3° | 119.6° |
| O5' | C5' | H5' | H5'' | 117.9° | 119.5° |
| O5' | C5' | C4' | O4' | 60.5° | 62.1° |
| O5' | C5' | C4' | C3' | 178.0° | 179.5° |
| O5' | C5' | C4' | H4' | 62.8° | 56.2° |
| C4' | C5' | H5' | H5'' | 118.0° | 121.3° |
| C5' | C4' | O4' | C3' | 122.8° | 122.5° |
| C5' | C4' | O4' | H4' | 118.0° | 118.5° |
| C5' | C4' | C3' | H4' | 118.0° | 122.9° |
| C5' | C4' | O4' | C1' | 107.2° | 148.9° |
| C5' | C4' | C3' | C2' | 98.4° | 157.1° |
| C5' | C4' | C3' | O3' | 114.5° | 80.9° |
| C5' | C4' | C3' | H3' | 16.3° | 40.7° |
| H5' | C5' | C4' | O4' | 64.8° | 57.4° |
| H5' | C5' | C4' | C3' | 52.7° | 60.1° |
| H5' | C5' | C4' | H4' | 171.9° | 175.7° |
| H5'' | C5' | C4' | O4' | 174.3° | 178.3° |
| H5'' | C5' | C4' | C3' | 56.7° | 60.9° |
| H5'' | C5' | C4' | H4' | 62.5° | 63.4° |
| O4' | C4' | C3' | H4' | 123.3° | 117.0° |
| C4' | O4' | C1' | N9 | 123.7° | 129.0° |
| C4' | O4' | C1' | C2' | 4.6° | 5.0° |
| C4' | O4' | C1' | H1' | 119.8° | 116.9° |
| O4' | C4' | C3' | C2' | 20.3° | 37.0° |
| O4' | C4' | C3' | O3' | 126.7° | 159.0° |
| O4' | C4' | C3' | H3' | 135.0° | 79.3° |
| C3' | C4' | O4' | C1' | 15.5° | 26.4° |
| C4' | C3' | C2' | C1' | 17.2° | 32.8° |
| C4' | C3' | C2' | O2' | 130.9° | 84.1° |
| C4' | C3' | C2' | O3' | 144.8° | 121.0° |
| C4' | C3' | C2' | H3' | 120.5° | 116.9° |
| C4' | C3' | C2' | H1 | 107.7° | 156.0° |
| C4' | C3' | O3' | H3' | 114.3° | 122.4° |
| C4' | C3' | O3' | H2 | 180.0° | 33.7° |
| H4' | C4' | O4' | C1' | 134.8° | 92.6° |
| H4' | C4' | C3' | C2' | 143.6° | 79.9° |
| H4' | C4' | C3' | O3' | 3.5° | 42.0° |
| H4' | C4' | C3' | H3' | 101.7° | 163.7° |
| O4' | C1' | N9 | C2' | 123.7° | 120.3° |
| O4' | C1' | N9 | H1' | 121.8° | 116.0° |
| O4' | C1' | C2' | H1' | 121.6° | 119.2° |
| O4' | C1' | N9 | C4 | 178.3° | 146.2° |
| O4' | C1' | N9 | C8 | 0.6° | 34.0° |
| O4' | C1' | C2' | O2' | 124.4° | 100.1° |
| O4' | C1' | C2' | C3' | 8.1° | 18.1° |
| O4' | C1' | C2' | H1 | 114.6° | 140.4° |
| N9 | C1' | C2' | H1' | 115.6° | 119.5° |
| C1' | N9 | C4 | C8 | 178.0° | 179.9° |
| C1' | N9 | C4 | N3 | 3.2° | 0.1° |
| C1' | N9 | C4 | C5 | 175.9° | 179.9° |
| C1' | N9 | C8 | C7 | 176.2° | 179.9° |
| C1' | N9 | C8 | H8 | 3.9° | 0.1° |
| N9 | C1' | C2' | O2' | 112.8° | 138.5° |
| N9 | C1' | C2' | C3' | 130.9° | 103.2° |
| N9 | C1' | C2' | H1 | 8.2° | 19.0° |
| C2' | C1' | N9 | C4 | 58.0° | 93.5° |
| C2' | C1' | N9 | C8 | 124.3° | 86.4° |
| C1' | C2' | O2' | C3' | 111.2° | 112.9° |
| C1' | C2' | O2' | H1 | 125.3° | 123.8° |
| C1' | C2' | C3' | H1 | 124.9° | 123.2° |
| C1' | C2' | O2' | H2' | 180.0° | 54.7° |
| C1' | C2' | C3' | O3' | 127.6° | 153.8° |
| C1' | C2' | C3' | H3' | 137.6° | 84.1° |
| H1' | C1' | N9 | C4 | 56.5° | 30.1° |
| H1' | C1' | N9 | C8 | 121.2° | 150.0° |
| H1' | C1' | C2' | O2' | 2.7° | 19.1° |
| H1' | C1' | C2' | C3' | 113.6° | 137.3° |
| H1' | C1' | C2' | H1 | 123.8° | 100.5° |
| N9 | C4 | N3 | C5 | 178.9° | 180.0° |
| N9 | C4 | N3 | C2 | 179.7° | 180.0° |
| N9 | C4 | C5 | C6 | 178.2° | 180.0° |
| N9 | C4 | C5 | C7 | 1.7° | 0.0° |
| C4 | N9 | C8 | C7 | 1.9° | 0.0° |
| C4 | N9 | C8 | H8 | 178.0° | 180.0° |
| C8 | N9 | C4 | N3 | 178.7° | 180.0° |
| C8 | N9 | C4 | C5 | 2.1° | 0.0° |
| N9 | C8 | C7 | C5 | 0.9° | 0.0° |
| N9 | C8 | C7 | H8 | 180.0° | 180.0° |
| N9 | C8 | C7 | C10 | 179.0° | 179.9° |
| C4 | N3 | C2 | N2 | 177.9° | 180.0° |
| C4 | N3 | C2 | N1 | 1.6° | 0.0° |
| N3 | C4 | C5 | C6 | 0.9° | 0.0° |
| N3 | C4 | C5 | C7 | 179.2° | 180.0° |
| C5 | C4 | N3 | C2 | 0.8° | 0.0° |
| C4 | C5 | C6 | N1 | 1.6° | 0.0° |
| C4 | C5 | C6 | O6 | 177.5° | 180.0° |
| C4 | C5 | C6 | C7 | 179.9° | 180.0° |
| C4 | C5 | C7 | C8 | 0.6° | 0.0° |
| C4 | C5 | C7 | C10 | 179.6° | 179.9° |
| N3 | C2 | N2 | N1 | 179.5° | 180.0° |
| N3 | C2 | N2 | HN21 | 180.0° | 125.5° |
| N3 | C2 | N2 | HN22 | 54.7° | 54.5° |
| N3 | C2 | N1 | C6 | 0.9° | 0.0° |
| N3 | C2 | N1 | HN1 | 179.2° | 180.0° |
| C2 | N2 | HN21 | HN22 | 125.3° | 179.9° |
| N2 | C2 | N1 | C6 | 178.6° | 180.0° |
| N2 | C2 | N1 | HN1 | 1.3° | 0.1° |
| N1 | C2 | N2 | HN21 | 0.4° | 54.4° |
| N1 | C2 | N2 | HN22 | 125.7° | 125.5° |
| C2 | N1 | C6 | HN1 | 180.0° | 179.9° |
| C2 | N1 | C6 | O6 | 178.3° | 180.0° |
| C2 | N1 | C6 | C5 | 0.9° | 0.0° |
| N1 | C6 | O6 | C5 | 179.0° | 180.0° |
| N1 | C6 | C5 | C7 | 178.5° | 179.9° |
| HN1 | N1 | C6 | O6 | 1.7° | 0.0° |
| HN1 | N1 | C6 | C5 | 179.1° | 180.0° |
| O6 | C6 | C5 | C7 | 2.4° | 0.1° |
| C6 | C5 | C7 | C8 | 179.3° | 180.0° |
| C6 | C5 | C7 | C10 | 0.5° | 0.1° |
| C5 | C7 | C8 | C10 | 179.9° | 179.9° |
| C5 | C7 | C8 | H8 | 179.1° | 180.0° |
| C5 | C7 | C10 | N11 | 167.6° | 89.9° |
| C5 | C7 | C10 | H101 | 67.2° | 149.6° |
| C5 | C7 | C10 | H102 | 42.3° | 30.7° |
| C8 | C7 | C10 | N11 | 12.3° | 90.0° |
| C8 | C7 | C10 | H101 | 113.0° | 30.5° |
| C8 | C7 | C10 | H102 | 137.6° | 149.4° |
| C10 | C7 | C8 | H8 | 1.1° | 0.1° |
| C7 | C10 | N11 | H101 | 125.2° | 123.3° |
| C7 | C10 | N11 | H102 | 125.3° | 123.8° |
| C7 | C10 | H101 | H102 | 118.0° | 122.6° |
| C7 | C10 | N11 | H111 | 180.0° | 151.5° |
| C7 | C10 | N11 | H112 | 54.8° | 15.0° |
| N11 | C10 | H101 | H102 | 118.0° | 113.3° |
| C10 | N11 | H111 | H112 | 125.2° | 166.2° |
| H101 | C10 | N11 | H111 | 54.7° | 28.1° |
| H101 | C10 | N11 | H112 | 70.4° | 138.4° |
| H102 | C10 | N11 | H111 | 54.7° | 84.7° |
| H102 | C10 | N11 | H112 | 179.9° | 108.8° |
| O2' | C2' | C3' | H1 | 121.4° | 120.0° |
| O2' | C2' | C3' | O3' | 13.9° | 36.9° |
| O2' | C2' | C3' | H3' | 108.7° | 159.0° |
| C3' | C2' | O2' | H2' | 68.8° | 167.5° |
| C2' | C3' | O3' | H3' | 104.6° | 122.4° |
| C2' | C3' | O3' | H2 | 39.0° | 148.9° |
| H1 | C2' | O2' | H2' | 54.7° | 69.2° |
| H1 | C2' | C3' | O3' | 107.5° | 83.1° |
| H1 | C2' | C3' | H3' | 12.8° | 39.0° |
| H3' | C3' | O3' | H2 | 65.7° | 88.7° |
