XCS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | OP3 | sing | 1.62Å | 1.61Å | |
| P | O5' | sing | 1.62Å | 1.61Å | |
| P | OP1 | sing | 1.62Å | 1.48Å | |
| P | OP2 | doub | 1.50Å | 1.48Å | |
| C6 | ND | sing | 1.40Å | 1.38Å | |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | O2 | doub | 1.23Å | 1.23Å | |
| C2 | N3 | sing | 1.38Å | 1.37Å | |
| C2 | ND | sing | 1.39Å | 1.40Å | |
| N3 | C4 | doub | 1.31Å | 1.34Å | |
| C4 | N4 | sing | 1.37Å | 1.33Å | |
| C4 | C5 | sing | 1.49Å | 1.43Å | |
| N4 | HN41 | sing | 0.99Å | 1.00Å | |
| N4 | HN42 | sing | 0.99Å | 1.00Å | |
| C5 | CP | sing | 1.40Å | 1.41Å | Aromatic |
| OP1 | HO1P | sing | 0.98Å | 0.95Å | |
| O5' | C5' | sing | 1.42Å | 1.43Å | |
| C5' | C4' | sing | 1.52Å | 1.53Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| C4' | O4' | sing | 1.44Å | 1.43Å | |
| C4' | C3' | sing | 1.52Å | 1.53Å | |
| C4' | H4' | sing | 1.10Å | 1.10Å | |
| O4' | C1' | sing | 1.44Å | 1.43Å | |
| C1' | C8 | sing | 1.51Å | 1.42Å | |
| C1' | C2' | sing | 1.53Å | 1.53Å | |
| C1' | H1' | sing | 1.10Å | 1.10Å | |
| ND | HND | sing | 1.01Å | 1.00Å | |
| CP | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| CP | HP | sing | 1.09Å | 1.08Å | |
| CD | C8 | doub | 1.39Å | 1.43Å | Aromatic |
| CD | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| CD | HD | sing | 1.09Å | 1.08Å | |
| C7 | C7A | sing | 1.49Å | 1.53Å | |
| C7A | H7A1 | sing | 1.10Å | 1.10Å | |
| C7A | H7A2 | sing | 1.10Å | 1.10Å | |
| C7A | H7A3 | sing | 1.10Å | 1.10Å | |
| C2' | C3' | sing | 1.51Å | 1.52Å | |
| C2' | H2'1 | sing | 1.09Å | 1.10Å | |
| C2' | H2'2 | sing | 1.10Å | 1.10Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| OP3 | HO3P | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OP3 | P | O5' | 102.7° | 103.7° |
| OP3 | P | OP1 | 108.3° | 103.3° |
| OP3 | P | OP2 | 108.3° | 115.3° |
| P | OP3 | HO3P | 109.5° | 119.0° |
| O5' | P | OP1 | 108.2° | 102.9° |
| O5' | P | OP2 | 108.1° | 115.0° |
| P | O5' | C5' | 120.6° | 118.5° |
| OP1 | P | OP2 | 119.9° | 115.0° |
| P | OP1 | HO1P | 109.5° | 118.9° |
| ND | C6 | C5 | 120.4° | 119.2° |
| ND | C6 | C8 | 119.2° | 120.0° |
| C6 | ND | C2 | 119.8° | 122.1° |
| C6 | ND | HND | 120.1° | 119.4° |
| C5 | C6 | C8 | 120.4° | 120.8° |
| C6 | C5 | C4 | 117.9° | 116.8° |
| C6 | C5 | CP | 121.4° | 119.6° |
| C6 | C8 | C1' | 118.4° | 122.0° |
| C6 | C8 | CD | 117.5° | 119.5° |
| O2 | C2 | N3 | 121.0° | 121.4° |
| O2 | C2 | ND | 119.2° | 119.9° |
| N3 | C2 | ND | 119.8° | 118.7° |
| C2 | N3 | C4 | 121.4° | 122.2° |
| C2 | ND | HND | 120.1° | 118.5° |
| N3 | C4 | N4 | 117.9° | 119.5° |
| N3 | C4 | C5 | 120.8° | 121.0° |
| N4 | C4 | C5 | 121.3° | 119.5° |
| C4 | N4 | HN41 | 110.1° | 118.1° |
| C4 | N4 | HN42 | 125.0° | 118.1° |
| C4 | C5 | CP | 120.8° | 123.6° |
| HN41 | N4 | HN42 | 125.0° | 123.9° |
| C5 | CP | C7 | 119.1° | 119.7° |
| C5 | CP | HP | 120.5° | 121.7° |
| O5' | C5' | C4' | 112.2° | 108.7° |
| O5' | C5' | H5'1 | 108.6° | 109.2° |
| O5' | C5' | H5'2 | 108.0° | 109.2° |
| C4' | C5' | H5'1 | 108.6° | 110.0° |
| C4' | C5' | H5'2 | 108.0° | 110.1° |
| C5' | C4' | O4' | 108.9° | 107.9° |
| C5' | C4' | C3' | 115.1° | 112.8° |
| C5' | C4' | H4' | 104.9° | 109.4° |
| H5'1 | C5' | H5'2 | 111.6° | 109.6° |
| O4' | C4' | C3' | 105.6° | 106.6° |
| O4' | C4' | H4' | 114.5° | 107.8° |
| C4' | O4' | C1' | 111.7° | 109.4° |
| C3' | C4' | H4' | 108.1° | 112.1° |
| C4' | C3' | C2' | 104.6° | 103.2° |
| C4' | C3' | O3' | 107.3° | 110.0° |
| C4' | C3' | H3' | 113.2° | 113.4° |
| O4' | C1' | C8 | 107.2° | 112.2° |
| O4' | C1' | C2' | 104.5° | 106.5° |
| O4' | C1' | H1' | 114.9° | 107.0° |
| C8 | C1' | C2' | 112.0° | 113.0° |
| C8 | C1' | H1' | 107.9° | 107.8° |
| C1' | C8 | CD | 124.1° | 118.5° |
| C2' | C1' | H1' | 110.3° | 110.3° |
| C1' | C2' | C3' | 102.4° | 102.4° |
| C1' | C2' | H2'1 | 111.9° | 111.7° |
| C1' | C2' | H2'2 | 113.4° | 110.6° |
| C7 | CP | HP | 120.5° | 118.6° |
| CP | C7 | CD | 120.3° | 120.3° |
| CP | C7 | C7A | 119.8° | 119.8° |
| C8 | CD | C7 | 121.3° | 120.0° |
| C8 | CD | HD | 119.3° | 120.1° |
| C7 | CD | HD | 119.4° | 119.9° |
| CD | C7 | C7A | 119.9° | 119.8° |
| C7 | C7A | H7A1 | 109.5° | 110.3° |
| C7 | C7A | H7A2 | 109.5° | 111.2° |
| C7 | C7A | H7A3 | 109.4° | 111.2° |
| H7A1 | C7A | H7A2 | 109.5° | 108.6° |
| H7A1 | C7A | H7A3 | 109.4° | 108.6° |
| H7A2 | C7A | H7A3 | 109.5° | 106.9° |
| C3' | C2' | H2'1 | 111.9° | 114.0° |
| C3' | C2' | H2'2 | 113.4° | 109.6° |
| C2' | C3' | O3' | 107.2° | 109.8° |
| C2' | C3' | H3' | 113.3° | 113.2° |
| H2'1 | C2' | H2'2 | 104.1° | 108.4° |
| O3' | C3' | H3' | 110.8° | 107.3° |
| C3' | O3' | HO3' | 109.5° | 106.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OP3 | P | O5' | OP1 | 114.4° | 107.4° |
| OP3 | P | O5' | OP2 | 114.4° | 126.8° |
| OP3 | P | OP1 | OP2 | 124.8° | 126.5° |
| OP3 | P | OP1 | HO1P | 29.0° | 78.5° |
| OP3 | P | O5' | C5' | 33.4° | 53.2° |
| O5' | P | OP1 | OP2 | 124.5° | 125.8° |
| O5' | P | OP1 | HO1P | 81.6° | 173.8° |
| P | O5' | C5' | C4' | 171.8° | 180.0° |
| P | O5' | C5' | H5'1 | 51.8° | 59.9° |
| P | O5' | C5' | H5'2 | 69.3° | 59.9° |
| O5' | P | OP3 | HO3P | 150.3° | 175.5° |
| OP1 | P | O5' | C5' | 80.9° | 54.2° |
| OP1 | P | OP3 | HO3P | 95.3° | 77.4° |
| OP2 | P | OP1 | HO1P | 153.9° | 48.0° |
| OP2 | P | O5' | C5' | 147.8° | 180.0° |
| OP2 | P | OP3 | HO3P | 36.1° | 48.9° |
| ND | C6 | C5 | C8 | 179.9° | 179.9° |
| C6 | ND | C2 | O2 | 179.7° | 180.0° |
| C6 | ND | C2 | N3 | 0.1° | 0.0° |
| C6 | ND | C2 | HND | 180.0° | 180.0° |
| ND | C6 | C5 | C4 | 0.0° | 0.1° |
| ND | C6 | C5 | CP | 179.9° | 180.0° |
| ND | C6 | C8 | C1' | 0.7° | 0.1° |
| ND | C6 | C8 | CD | 180.0° | 180.0° |
| C5 | C6 | ND | C2 | 0.1° | 0.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C6 | C5 | C4 | N4 | 179.6° | 180.0° |
| C6 | C5 | C4 | CP | 179.9° | 180.0° |
| C5 | C6 | C8 | C1' | 179.2° | 180.0° |
| C5 | C6 | ND | HND | 180.0° | 180.0° |
| C6 | C5 | CP | C7 | 0.2° | 0.0° |
| C6 | C5 | CP | HP | 179.8° | 179.9° |
| C5 | C6 | C8 | CD | 0.1° | 0.1° |
| C8 | C6 | ND | C2 | 180.0° | 180.0° |
| C8 | C6 | C5 | C4 | 179.9° | 180.0° |
| C8 | C6 | C5 | CP | 0.2° | 0.1° |
| C6 | C8 | C1' | O4' | 90.6° | 147.5° |
| C6 | C8 | C1' | CD | 179.3° | 179.9° |
| C6 | C8 | C1' | C2' | 155.3° | 92.2° |
| C6 | C8 | C1' | H1' | 33.7° | 29.9° |
| C8 | C6 | ND | HND | 0.1° | 0.1° |
| C6 | C8 | CD | C7 | 0.1° | 0.0° |
| C6 | C8 | CD | HD | 179.9° | 179.9° |
| O2 | C2 | N3 | ND | 179.8° | 180.0° |
| O2 | C2 | N3 | C4 | 179.8° | 180.0° |
| O2 | C2 | ND | HND | 0.3° | 0.0° |
| C2 | N3 | C4 | N4 | 179.6° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| N3 | C2 | ND | HND | 180.0° | 180.0° |
| ND | C2 | N3 | C4 | 0.0° | 0.0° |
| N3 | C4 | N4 | C5 | 179.7° | 180.0° |
| N3 | C4 | N4 | HN41 | 180.0° | 126.6° |
| N3 | C4 | N4 | HN42 | 0.0° | 53.5° |
| N3 | C4 | C5 | CP | 179.8° | 180.0° |
| C4 | N4 | HN41 | HN42 | 180.0° | 179.9° |
| N4 | C4 | C5 | CP | 0.5° | 0.0° |
| C5 | C4 | N4 | HN41 | 0.2° | 53.4° |
| C5 | C4 | N4 | HN42 | 179.7° | 126.5° |
| C4 | C5 | CP | C7 | 179.9° | 180.0° |
| C4 | C5 | CP | HP | 0.1° | 0.0° |
| C5 | CP | C7 | HP | 180.0° | 180.0° |
| C5 | CP | C7 | CD | 0.0° | 0.0° |
| C5 | CP | C7 | C7A | 179.9° | 179.9° |
| O5' | C5' | C4' | H5'1 | 120.0° | 119.6° |
| O5' | C5' | C4' | H5'2 | 118.8° | 119.6° |
| O5' | C5' | H5'1 | H5'2 | 118.9° | 119.6° |
| O5' | C5' | C4' | O4' | 111.0° | 62.1° |
| O5' | C5' | C4' | C3' | 7.4° | 179.5° |
| O5' | C5' | C4' | H4' | 126.1° | 55.0° |
| C4' | C5' | H5'1 | H5'2 | 118.9° | 121.1° |
| C5' | C4' | O4' | C3' | 124.2° | 121.4° |
| C5' | C4' | O4' | H4' | 117.0° | 118.0° |
| C5' | C4' | C3' | H4' | 116.9° | 124.0° |
| C5' | C4' | O4' | C1' | 126.0° | 112.8° |
| C5' | C4' | C3' | C2' | 101.1° | 91.2° |
| C5' | C4' | C3' | O3' | 145.2° | 151.7° |
| C5' | C4' | C3' | H3' | 22.6° | 31.6° |
| H5'1 | C5' | C4' | O4' | 9.0° | 57.5° |
| H5'1 | C5' | C4' | C3' | 127.4° | 60.0° |
| H5'1 | C5' | C4' | H4' | 113.9° | 174.6° |
| H5'2 | C5' | C4' | O4' | 130.2° | 178.4° |
| H5'2 | C5' | C4' | C3' | 111.4° | 60.9° |
| H5'2 | C5' | C4' | H4' | 7.3° | 64.6° |
| O4' | C4' | C3' | H4' | 123.0° | 117.8° |
| C4' | O4' | C1' | C8 | 140.8° | 137.5° |
| C4' | O4' | C1' | C2' | 21.7° | 13.4° |
| C4' | O4' | C1' | H1' | 99.4° | 104.5° |
| O4' | C4' | C3' | C2' | 19.0° | 27.0° |
| O4' | C4' | C3' | O3' | 94.6° | 90.0° |
| O4' | C4' | C3' | H3' | 142.7° | 149.8° |
| C3' | C4' | O4' | C1' | 1.8° | 8.6° |
| C4' | C3' | C2' | C1' | 31.0° | 33.9° |
| C4' | C3' | C2' | O3' | 113.7° | 117.3° |
| C4' | C3' | C2' | H3' | 123.7° | 123.0° |
| C4' | C3' | C2' | H2'1 | 151.0° | 154.8° |
| C4' | C3' | C2' | H2'2 | 91.6° | 83.5° |
| C4' | C3' | O3' | H3' | 124.0° | 123.8° |
| C4' | C3' | O3' | HO3' | 35.0° | 37.4° |
| H4' | C4' | O4' | C1' | 117.0° | 129.1° |
| H4' | C4' | C3' | C2' | 142.0° | 144.8° |
| H4' | C4' | C3' | O3' | 28.3° | 27.8° |
| H4' | C4' | C3' | H3' | 94.3° | 92.4° |
| O4' | C1' | C8 | C2' | 114.1° | 120.4° |
| O4' | C1' | C8 | H1' | 124.3° | 117.5° |
| O4' | C1' | C2' | H1' | 124.1° | 115.7° |
| O4' | C1' | C8 | CD | 88.7° | 32.5° |
| O4' | C1' | C2' | C3' | 32.2° | 29.8° |
| O4' | C1' | C2' | H2'1 | 152.2° | 152.2° |
| O4' | C1' | C2' | H2'2 | 90.4° | 86.9° |
| C8 | C1' | C2' | H1' | 120.2° | 120.7° |
| C1' | C8 | CD | C7 | 179.4° | 180.0° |
| C1' | C8 | CD | HD | 0.6° | 0.0° |
| C8 | C1' | C2' | C3' | 147.9° | 153.3° |
| C8 | C1' | C2' | H2'1 | 92.1° | 84.2° |
| C8 | C1' | C2' | H2'2 | 25.3° | 36.6° |
| C2' | C1' | C8 | CD | 25.4° | 87.9° |
| C1' | C2' | C3' | H2'1 | 120.0° | 120.9° |
| C1' | C2' | C3' | H2'2 | 122.6° | 117.4° |
| C1' | C2' | H2'1 | H2'2 | 122.9° | 122.1° |
| C1' | C2' | C3' | O3' | 82.7° | 83.4° |
| C1' | C2' | C3' | H3' | 154.7° | 156.8° |
| H1' | C1' | C8 | CD | 147.0° | 150.0° |
| H1' | C1' | C2' | C3' | 91.9° | 85.9° |
| H1' | C1' | C2' | H2'1 | 28.1° | 36.5° |
| H1' | C1' | C2' | H2'2 | 145.5° | 157.3° |
| CP | C7 | CD | C8 | 0.1° | 0.0° |
| CP | C7 | CD | C7A | 179.9° | 179.9° |
| CP | C7 | CD | HD | 179.8° | 180.0° |
| CP | C7 | C7A | H7A1 | 149.3° | 37.6° |
| CP | C7 | C7A | H7A2 | 29.2° | 158.1° |
| CP | C7 | C7A | H7A3 | 90.8° | 82.9° |
| HP | CP | C7 | CD | 180.0° | 180.0° |
| HP | CP | C7 | C7A | 0.0° | 0.0° |
| C8 | CD | C7 | HD | 180.0° | 180.0° |
| C8 | CD | C7 | C7A | 179.9° | 179.9° |
| CD | C7 | C7A | H7A1 | 30.8° | 142.3° |
| CD | C7 | C7A | H7A2 | 150.8° | 21.8° |
| CD | C7 | C7A | H7A3 | 89.2° | 97.2° |
| HD | CD | C7 | C7A | 0.1° | 0.0° |
| C7 | C7A | H7A1 | H7A2 | 120.0° | 122.0° |
| C7 | C7A | H7A1 | H7A3 | 120.0° | 122.1° |
| C7 | C7A | H7A2 | H7A3 | 120.0° | 121.5° |
| H7A1 | C7A | H7A2 | H7A3 | 120.0° | 117.0° |
| C3' | C2' | H2'1 | H2'2 | 122.9° | 122.4° |
| C2' | C3' | O3' | H3' | 124.1° | 123.3° |
| C2' | C3' | O3' | HO3' | 76.9° | 75.4° |
| H2'1 | C2' | C3' | O3' | 37.3° | 37.5° |
| H2'1 | C2' | C3' | H3' | 85.3° | 82.3° |
| H2'2 | C2' | C3' | O3' | 154.7° | 159.2° |
| H2'2 | C2' | C3' | H3' | 32.2° | 39.4° |
| H3' | C3' | O3' | HO3' | 159.0° | 161.2° |
