XUA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OP1 | P | doub | 1.48Å | 1.46Å | |
| O5' | P | sing | 1.61Å | 1.60Å | |
| P | OP2 | sing | 1.61Å | 1.48Å | |
| P | OP3 | sing | 1.61Å | 1.58Å | |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.34Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| C8 | N7 | doub | 1.30Å | 1.30Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C1' | N9 | sing | 1.47Å | 1.47Å | |
| C2' | C1' | sing | 1.54Å | 1.51Å | |
| O4' | C1' | sing | 1.44Å | 1.43Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| SE2' | C2' | sing | 1.96Å | 1.97Å | |
| C3' | C2' | sing | 1.55Å | 1.53Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| SE2' | CA' | sing | 1.96Å | 1.95Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å | |
| O3' | C3' | sing | 1.43Å | 1.42Å | |
| C3' | C4' | sing | 1.55Å | 1.52Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| OP3 | HOP3 | sing | 0.97Å | 0.95Å | |
| C4' | C5' | sing | 1.53Å | 1.51Å | |
| C4' | O4' | sing | 1.45Å | 1.44Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C5' | O5' | sing | 1.43Å | 1.41Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'' | sing | 1.09Å | 1.10Å | |
| CA' | HA1 | sing | 1.09Å | 1.10Å | |
| CA' | HA2 | sing | 1.09Å | 1.10Å | |
| CA' | HA3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP1 | P | O5' | 109.2° | 109.5° |
| OP1 | P | OP2 | 122.0° | 109.4° |
| OP1 | P | OP3 | 103.6° | 109.5° |
| O5' | P | OP2 | 107.2° | 109.5° |
| O5' | P | OP3 | 106.2° | 109.5° |
| P | O5' | C5' | 124.1° | 123.0° |
| OP2 | P | OP3 | 107.6° | 109.5° |
| P | OP2 | HOP2 | 109.5° | 114.0° |
| P | OP3 | HOP3 | 109.5° | 114.0° |
| C2 | N1 | C6 | 119.6° | 121.2° |
| N1 | C2 | N3 | 126.7° | 122.5° |
| N1 | C2 | H2 | 116.6° | 118.7° |
| N1 | C6 | C5 | 118.4° | 118.4° |
| N1 | C6 | N6 | 117.7° | 120.8° |
| N3 | C2 | H2 | 116.7° | 118.8° |
| C2 | N3 | C4 | 112.5° | 120.7° |
| N3 | C4 | N9 | 127.5° | 135.0° |
| N3 | C4 | C5 | 127.3° | 119.1° |
| N9 | C4 | C5 | 105.2° | 106.0° |
| C4 | N9 | C8 | 106.5° | 107.5° |
| C4 | N9 | C1' | 125.5° | 126.2° |
| C4 | C5 | N7 | 111.0° | 107.1° |
| C4 | C5 | C6 | 115.4° | 118.2° |
| N7 | C5 | C6 | 133.6° | 134.7° |
| C5 | N7 | C8 | 103.5° | 109.5° |
| C5 | C6 | N6 | 123.9° | 120.8° |
| C6 | N6 | HN6 | 109.5° | 120.0° |
| C6 | N6 | HN6A | 109.5° | 120.0° |
| HN6 | N6 | HN6A | 109.5° | 120.0° |
| N7 | C8 | N9 | 113.7° | 110.0° |
| N7 | C8 | H8 | 123.2° | 125.0° |
| N9 | C8 | H8 | 123.1° | 125.1° |
| C8 | N9 | C1' | 127.9° | 126.3° |
| N9 | C1' | C2' | 115.6° | 109.9° |
| N9 | C1' | O4' | 108.3° | 109.8° |
| N9 | C1' | H1' | 105.6° | 109.9° |
| C2' | C1' | O4' | 107.9° | 107.4° |
| C2' | C1' | H1' | 106.0° | 109.9° |
| C1' | C2' | SE2' | 113.2° | 110.5° |
| C1' | C2' | C3' | 100.4° | 104.2° |
| C1' | C2' | H2' | 113.6° | 110.5° |
| O4' | C1' | H1' | 113.7° | 109.9° |
| C1' | O4' | C4' | 109.5° | 106.8° |
| SE2' | C2' | C3' | 111.1° | 110.6° |
| SE2' | C2' | H2' | 103.5° | 110.4° |
| C2' | SE2' | CA' | 100.6° | 101.0° |
| C3' | C2' | H2' | 115.6° | 110.5° |
| C2' | C3' | O3' | 111.8° | 110.9° |
| C2' | C3' | C4' | 102.1° | 102.1° |
| C2' | C3' | H3' | 114.9° | 110.9° |
| SE2' | CA' | HA1 | 109.5° | 109.5° |
| SE2' | CA' | HA2 | 109.5° | 109.5° |
| SE2' | CA' | HA3 | 109.5° | 109.4° |
| O3' | C3' | C4' | 115.2° | 110.9° |
| O3' | C3' | H3' | 101.8° | 110.8° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C4' | C3' | H3' | 111.5° | 110.9° |
| C3' | C4' | C5' | 116.3° | 110.6° |
| C3' | C4' | O4' | 103.6° | 103.6° |
| C3' | C4' | H4' | 108.4° | 110.6° |
| C5' | C4' | O4' | 107.2° | 110.6° |
| C5' | C4' | H4' | 104.7° | 110.6° |
| C4' | C5' | O5' | 107.9° | 109.5° |
| C4' | C5' | H5' | 110.0° | 109.5° |
| C4' | C5' | H5'' | 110.0° | 109.4° |
| O4' | C4' | H4' | 117.2° | 110.6° |
| O5' | C5' | H5' | 110.0° | 109.5° |
| O5' | C5' | H5'' | 110.0° | 109.5° |
| H5' | C5' | H5'' | 108.9° | 109.4° |
| HA1 | CA' | HA2 | 109.5° | 109.5° |
| HA1 | CA' | HA3 | 109.4° | 109.4° |
| HA2 | CA' | HA3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP1 | P | O5' | OP2 | 134.1° | 119.9° |
| OP1 | P | O5' | OP3 | 111.2° | 120.1° |
| OP1 | P | OP2 | OP3 | 119.3° | 120.0° |
| OP1 | P | OP2 | HOP2 | 0.0° | 180.0° |
| OP1 | P | OP3 | HOP3 | 0.0° | 60.0° |
| OP1 | P | O5' | C5' | 38.8° | 54.9° |
| O5' | P | OP2 | OP3 | 113.8° | 120.0° |
| O5' | P | OP2 | HOP2 | 126.8° | 60.0° |
| O5' | P | OP3 | HOP3 | 115.0° | 180.0° |
| P | O5' | C5' | C4' | 176.1° | 180.0° |
| P | O5' | C5' | H5' | 63.9° | 60.0° |
| P | O5' | C5' | H5'' | 56.1° | 60.0° |
| OP2 | P | OP3 | HOP3 | 130.5° | 60.0° |
| OP2 | P | O5' | C5' | 172.9° | 65.0° |
| OP3 | P | OP2 | HOP2 | 119.3° | 60.0° |
| OP3 | P | O5' | C5' | 72.3° | 175.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.2° | 0.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| C2 | N1 | C6 | N6 | 179.5° | 180.0° |
| C6 | N1 | C2 | N3 | 0.3° | 0.0° |
| C6 | N1 | C2 | H2 | 179.7° | 180.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| N1 | C6 | C5 | N7 | 178.3° | 179.9° |
| N1 | C6 | C5 | N6 | 179.6° | 180.0° |
| N1 | C6 | N6 | HN6 | 0.0° | 180.0° |
| N1 | C6 | N6 | HN6A | 120.0° | 0.0° |
| C2 | N3 | C4 | N9 | 178.8° | 180.0° |
| C2 | N3 | C4 | C5 | 0.7° | 0.0° |
| H2 | C2 | N3 | C4 | 179.9° | 180.0° |
| N3 | C4 | N9 | C5 | 178.4° | 180.0° |
| N3 | C4 | C5 | N7 | 178.1° | 180.0° |
| N3 | C4 | C5 | C6 | 0.8° | 0.0° |
| N3 | C4 | N9 | C8 | 178.9° | 179.9° |
| N3 | C4 | N9 | C1' | 4.2° | 0.0° |
| N9 | C4 | C5 | N7 | 0.3° | 0.0° |
| N9 | C4 | C5 | C6 | 179.2° | 180.0° |
| C4 | N9 | C8 | N7 | 1.2° | 0.0° |
| C4 | N9 | C8 | C1' | 176.8° | 179.9° |
| C4 | N9 | C8 | H8 | 178.8° | 180.0° |
| C4 | N9 | C1' | C2' | 90.4° | 85.3° |
| C4 | N9 | C1' | O4' | 148.5° | 156.7° |
| C4 | N9 | C1' | H1' | 26.4° | 35.7° |
| C4 | C5 | N7 | C6 | 178.7° | 179.9° |
| C4 | C5 | C6 | N6 | 179.9° | 180.0° |
| C4 | C5 | N7 | C8 | 1.0° | 0.0° |
| C5 | C4 | N9 | C8 | 0.5° | 0.0° |
| C5 | C4 | N9 | C1' | 177.4° | 180.0° |
| N7 | C5 | C6 | N6 | 1.3° | 0.1° |
| C5 | N7 | C8 | N9 | 1.3° | 0.0° |
| C5 | N7 | C8 | H8 | 178.6° | 180.0° |
| C5 | C6 | N6 | HN6 | 179.6° | 0.0° |
| C5 | C6 | N6 | HN6A | 60.4° | 180.0° |
| C6 | C5 | N7 | C8 | 179.6° | 179.9° |
| C6 | N6 | HN6 | HN6A | 120.0° | 180.0° |
| N7 | C8 | N9 | H8 | 180.0° | 180.0° |
| N7 | C8 | N9 | C1' | 178.0° | 180.0° |
| C8 | N9 | C1' | C2' | 93.4° | 94.7° |
| C8 | N9 | C1' | O4' | 27.7° | 23.3° |
| C8 | N9 | C1' | H1' | 149.8° | 144.2° |
| H8 | C8 | N9 | C1' | 2.0° | 0.1° |
| N9 | C1' | C2' | O4' | 121.3° | 119.5° |
| N9 | C1' | C2' | H1' | 116.6° | 121.0° |
| N9 | C1' | O4' | H1' | 117.0° | 121.0° |
| N9 | C1' | C2' | SE2' | 147.6° | 119.7° |
| N9 | C1' | C2' | C3' | 94.0° | 121.4° |
| N9 | C1' | C2' | H2' | 30.0° | 2.8° |
| N9 | C1' | O4' | C4' | 121.5° | 145.9° |
| C2' | C1' | O4' | H1' | 117.3° | 119.5° |
| C1' | C2' | SE2' | C3' | 112.0° | 114.9° |
| C1' | C2' | SE2' | H2' | 123.4° | 122.5° |
| C1' | C2' | C3' | H2' | 122.6° | 118.7° |
| C1' | C2' | SE2' | CA' | 55.0° | 180.0° |
| C1' | C2' | C3' | O3' | 162.6° | 139.1° |
| C1' | C2' | C3' | C4' | 38.9° | 20.9° |
| C1' | C2' | C3' | H3' | 82.0° | 97.3° |
| C2' | C1' | O4' | C4' | 4.2° | 26.3° |
| O4' | C1' | C2' | SE2' | 91.1° | 120.8° |
| O4' | C1' | C2' | C3' | 27.3° | 2.0° |
| O4' | C1' | C2' | H2' | 151.3° | 116.7° |
| C1' | O4' | C4' | C3' | 21.1° | 39.9° |
| C1' | O4' | C4' | C5' | 144.6° | 158.5° |
| C1' | O4' | C4' | H4' | 98.1° | 78.7° |
| H1' | C1' | C2' | SE2' | 31.1° | 1.3° |
| H1' | C1' | C2' | C3' | 149.4° | 117.6° |
| H1' | C1' | C2' | H2' | 86.5° | 123.8° |
| H1' | C1' | O4' | C4' | 121.5° | 93.2° |
| SE2' | C2' | C3' | H2' | 117.5° | 122.6° |
| SE2' | C2' | C3' | O3' | 42.7° | 20.3° |
| SE2' | C2' | C3' | C4' | 81.0° | 97.9° |
| SE2' | C2' | C3' | H3' | 158.1° | 144.0° |
| C2' | SE2' | CA' | HA1 | 180.0° | 59.9° |
| C2' | SE2' | CA' | HA2 | 60.0° | 180.0° |
| C2' | SE2' | CA' | HA3 | 60.0° | 60.0° |
| C3' | C2' | SE2' | CA' | 167.0° | 65.1° |
| C2' | C3' | O3' | C4' | 116.0° | 112.7° |
| C2' | C3' | O3' | H3' | 123.2° | 123.7° |
| C2' | C3' | C4' | H3' | 123.3° | 118.2° |
| C2' | C3' | O3' | HO3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 155.0° | 155.5° |
| C2' | C3' | C4' | O4' | 37.7° | 37.0° |
| C2' | C3' | C4' | H4' | 87.4° | 81.6° |
| H2' | C2' | SE2' | CA' | 68.4° | 57.5° |
| H2' | C2' | C3' | O3' | 74.8° | 102.2° |
| H2' | C2' | C3' | C4' | 161.6° | 139.6° |
| H2' | C2' | C3' | H3' | 40.6° | 21.4° |
| SE2' | CA' | HA1 | HA2 | 120.0° | 120.1° |
| SE2' | CA' | HA1 | HA3 | 120.0° | 119.9° |
| SE2' | CA' | HA2 | HA3 | 120.0° | 120.0° |
| O3' | C3' | C4' | H3' | 115.4° | 123.6° |
| O3' | C3' | C4' | C5' | 83.7° | 86.3° |
| O3' | C3' | C4' | O4' | 159.0° | 155.2° |
| O3' | C3' | C4' | H4' | 33.9° | 36.6° |
| C4' | C3' | O3' | HO3' | 64.0° | 67.3° |
| C3' | C4' | C5' | O4' | 115.3° | 114.2° |
| C3' | C4' | C5' | H4' | 119.5° | 122.9° |
| C3' | C4' | O4' | H4' | 119.2° | 118.6° |
| C3' | C4' | C5' | O5' | 53.9° | 175.0° |
| C3' | C4' | C5' | H5' | 173.9° | 55.0° |
| C3' | C4' | C5' | H5'' | 66.1° | 65.0° |
| H3' | C3' | O3' | HO3' | 56.8° | 56.4° |
| H3' | C3' | C4' | C5' | 31.7° | 37.3° |
| H3' | C3' | C4' | O4' | 85.6° | 81.2° |
| H3' | C3' | C4' | H4' | 149.3° | 160.2° |
| C5' | C4' | O4' | H4' | 117.3° | 122.8° |
| C4' | C5' | O5' | H5' | 120.0° | 120.0° |
| C4' | C5' | O5' | H5'' | 120.0° | 120.0° |
| C4' | C5' | H5' | H5'' | 120.6° | 119.9° |
| O4' | C4' | C5' | O5' | 61.4° | 70.8° |
| O4' | C4' | C5' | H5' | 58.6° | 169.2° |
| O4' | C4' | C5' | H5'' | 178.6° | 49.2° |
| H4' | C4' | C5' | O5' | 173.5° | 52.1° |
| H4' | C4' | C5' | H5' | 66.5° | 67.9° |
| H4' | C4' | C5' | H5'' | 53.5° | 172.1° |
| O5' | C5' | H5' | H5'' | 120.6° | 120.0° |
| HA1 | CA' | HA2 | HA3 | 120.0° | 120.0° |
