D4T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| PC | O1C | sing | 1.61Å | 1.49Å | |
| PC | O2C | sing | 1.61Å | 1.49Å | |
| PC | O3C | doub | 1.48Å | 1.49Å | |
| PC | O7' | sing | 1.61Å | 1.60Å | |
| O1C | H1CO | sing | 0.97Å | 0.95Å | |
| O2C | H2CO | sing | 0.97Å | 0.95Å | |
| O7' | PB | sing | 1.61Å | 1.60Å | |
| PB | O1B | doub | 1.48Å | 1.49Å | |
| PB | O2B | sing | 1.61Å | 1.48Å | |
| PB | O6' | sing | 1.61Å | 1.59Å | |
| O2B | H2BO | sing | 0.97Å | 0.95Å | |
| O6' | PA | sing | 1.61Å | 1.60Å | |
| PA | O1A | doub | 1.48Å | 1.49Å | |
| PA | O2A | sing | 1.61Å | 1.50Å | |
| PA | O5' | sing | 1.61Å | 1.59Å | |
| O2A | H2AO | sing | 0.97Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.43Å | |
| C5' | C4' | sing | 1.53Å | 1.52Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.12Å | |
| C4' | O4' | sing | 1.44Å | 1.45Å | |
| C4' | C3' | sing | 1.51Å | 1.51Å | |
| C4' | H4'C | sing | 1.09Å | 1.12Å | |
| O4' | C1' | sing | 1.44Å | 1.41Å | |
| C1' | N1 | sing | 1.47Å | 1.47Å | |
| C1' | C2' | sing | 1.51Å | 1.51Å | |
| C1' | H1'C | sing | 1.09Å | 1.11Å | |
| N1 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.35Å | 1.34Å | Aromatic |
| C6 | H66 | sing | 1.08Å | 1.10Å | |
| C2 | O2 | doub | 1.22Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| C4 | C5 | sing | 1.42Å | 1.45Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.49Å | |
| C5A | HCA1 | sing | 1.09Å | 1.12Å | |
| C5A | HCA2 | sing | 1.09Å | 1.12Å | |
| C5A | HCA3 | sing | 1.09Å | 1.12Å | |
| C2' | C3' | doub | 1.31Å | 1.35Å | |
| C2' | H2'C | sing | 1.08Å | 1.10Å | |
| C3' | H3'C | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1C | PC | O2C | 118.0° | 109.4° |
| O1C | PC | O3C | 105.3° | 109.5° |
| O1C | PC | O7' | 105.0° | 109.5° |
| PC | O1C | H1CO | 118.0° | 106.8° |
| O2C | PC | O3C | 118.1° | 109.4° |
| O2C | PC | O7' | 105.8° | 109.5° |
| PC | O2C | H2CO | 117.9° | 106.9° |
| O3C | PC | O7' | 102.9° | 109.5° |
| PC | O7' | PB | 135.1° | 106.8° |
| O7' | PB | O1B | 109.9° | 109.5° |
| O7' | PB | O2B | 110.0° | 109.5° |
| O7' | PB | O6' | 102.5° | 109.5° |
| O1B | PB | O2B | 119.1° | 109.5° |
| O1B | PB | O6' | 107.7° | 109.5° |
| O2B | PB | O6' | 106.2° | 109.4° |
| PB | O2B | H2BO | 110.0° | 106.8° |
| PB | O6' | PA | 131.7° | 106.8° |
| O6' | PA | O1A | 108.6° | 109.5° |
| O6' | PA | O2A | 107.4° | 109.4° |
| O6' | PA | O5' | 101.0° | 109.4° |
| O1A | PA | O2A | 119.2° | 109.5° |
| O1A | PA | O5' | 108.6° | 109.5° |
| O2A | PA | O5' | 110.6° | 109.5° |
| PA | O2A | H2AO | 107.4° | 106.9° |
| PA | O5' | C5' | 120.5° | 106.8° |
| O5' | C5' | C4' | 111.0° | 109.5° |
| O5' | C5' | H5'1 | 111.6° | 109.5° |
| O5' | C5' | H5'2 | 111.6° | 109.4° |
| C4' | C5' | H5'1 | 111.7° | 109.5° |
| C4' | C5' | H5'2 | 111.7° | 109.5° |
| C5' | C4' | O4' | 109.9° | 110.2° |
| C5' | C4' | C3' | 117.4° | 110.2° |
| C5' | C4' | H4'C | 102.4° | 110.2° |
| H5'1 | C5' | H5'2 | 98.7° | 109.4° |
| O4' | C4' | C3' | 105.7° | 105.7° |
| O4' | C4' | H4'C | 114.9° | 110.2° |
| C4' | O4' | C1' | 109.5° | 103.7° |
| C3' | C4' | H4'C | 106.9° | 110.2° |
| C4' | C3' | C2' | 108.8° | 108.4° |
| C4' | C3' | H3'C | 130.3° | 125.8° |
| O4' | C1' | N1 | 107.6° | 110.2° |
| O4' | C1' | C2' | 106.6° | 105.8° |
| O4' | C1' | H1'C | 113.5° | 110.2° |
| N1 | C1' | C2' | 112.4° | 110.2° |
| N1 | C1' | H1'C | 107.9° | 110.1° |
| C1' | N1 | C6 | 120.5° | 119.7° |
| C1' | N1 | C2 | 118.0° | 119.7° |
| C2' | C1' | H1'C | 108.9° | 110.2° |
| C1' | C2' | C3' | 109.2° | 108.3° |
| C1' | C2' | H2'C | 130.2° | 125.9° |
| C6 | N1 | C2 | 121.5° | 120.6° |
| N1 | C6 | C5 | 123.4° | 119.7° |
| N1 | C6 | H66 | 119.9° | 120.1° |
| N1 | C2 | O2 | 123.0° | 119.5° |
| N1 | C2 | N3 | 114.7° | 120.9° |
| C5 | C6 | H66 | 116.7° | 120.1° |
| C6 | C5 | C4 | 117.9° | 119.1° |
| C6 | C5 | C5A | 122.9° | 120.5° |
| O2 | C2 | N3 | 122.2° | 119.5° |
| C2 | N3 | C4 | 127.1° | 120.3° |
| C2 | N3 | HN3 | 116.0° | 119.9° |
| C4 | N3 | HN3 | 116.9° | 119.8° |
| N3 | C4 | O4 | 119.5° | 120.4° |
| N3 | C4 | C5 | 115.3° | 119.4° |
| O4 | C4 | C5 | 125.2° | 120.3° |
| C4 | C5 | C5A | 119.2° | 120.4° |
| C5 | C5A | HCA1 | 123.0° | 109.5° |
| C5 | C5A | HCA2 | 107.5° | 109.5° |
| C5 | C5A | HCA3 | 107.5° | 109.4° |
| HCA1 | C5A | HCA2 | 107.4° | 109.5° |
| HCA1 | C5A | HCA3 | 107.4° | 109.5° |
| HCA2 | C5A | HCA3 | 102.3° | 109.5° |
| C3' | C2' | H2'C | 120.6° | 125.8° |
| C2' | C3' | H3'C | 120.9° | 125.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1C | PC | O2C | O3C | 128.6° | 120.0° |
| O1C | PC | O2C | O7' | 117.0° | 120.0° |
| O1C | PC | O3C | O7' | 109.7° | 120.0° |
| O1C | PC | O2C | H2CO | 180.0° | 60.0° |
| O1C | PC | O7' | PB | 44.7° | 80.0° |
| O2C | PC | O3C | O7' | 116.0° | 120.0° |
| O2C | PC | O1C | H1CO | 180.0° | 60.0° |
| O2C | PC | O7' | PB | 170.2° | 160.0° |
| O3C | PC | O1C | H1CO | 45.7° | 180.0° |
| O3C | PC | O2C | H2CO | 51.5° | 59.9° |
| O3C | PC | O7' | PB | 65.3° | 40.0° |
| O7' | PC | O1C | H1CO | 62.6° | 60.0° |
| O7' | PC | O2C | H2CO | 63.0° | 180.0° |
| PC | O7' | PB | O1B | 8.1° | 40.0° |
| PC | O7' | PB | O2B | 124.9° | 80.0° |
| PC | O7' | PB | O6' | 122.4° | 160.0° |
| O7' | PB | O1B | O2B | 128.2° | 120.0° |
| O7' | PB | O1B | O6' | 111.0° | 120.0° |
| O7' | PB | O2B | O6' | 110.2° | 120.0° |
| O7' | PB | O2B | H2BO | 180.0° | 60.0° |
| O7' | PB | O6' | PA | 74.3° | 165.0° |
| O1B | PB | O2B | O6' | 121.6° | 120.0° |
| O1B | PB | O2B | H2BO | 51.9° | 180.0° |
| O1B | PB | O6' | PA | 41.6° | 45.0° |
| O2B | PB | O6' | PA | 170.2° | 75.0° |
| O6' | PB | O2B | H2BO | 69.8° | 60.0° |
| PB | O6' | PA | O1A | 6.4° | 40.0° |
| PB | O6' | PA | O2A | 136.6° | 80.0° |
| PB | O6' | PA | O5' | 107.6° | 160.0° |
| O6' | PA | O1A | O2A | 123.3° | 120.0° |
| O6' | PA | O1A | O5' | 108.9° | 120.0° |
| O6' | PA | O2A | O5' | 109.3° | 119.9° |
| O6' | PA | O2A | H2AO | 180.0° | 59.9° |
| O6' | PA | O5' | C5' | 91.4° | 175.1° |
| O1A | PA | O2A | O5' | 126.8° | 120.0° |
| O1A | PA | O2A | H2AO | 56.1° | 180.0° |
| O1A | PA | O5' | C5' | 22.6° | 55.0° |
| O2A | PA | O5' | C5' | 155.1° | 65.0° |
| O5' | PA | O2A | H2AO | 70.7° | 60.0° |
| PA | O5' | C5' | C4' | 142.5° | 180.0° |
| PA | O5' | C5' | H5'1 | 17.2° | 60.0° |
| PA | O5' | C5' | H5'2 | 92.2° | 60.0° |
| O5' | C5' | C4' | H5'1 | 125.3° | 120.0° |
| O5' | C5' | C4' | H5'2 | 125.3° | 120.0° |
| O5' | C5' | H5'1 | H5'2 | 117.5° | 119.9° |
| O5' | C5' | C4' | O4' | 66.7° | 66.5° |
| O5' | C5' | C4' | C3' | 54.2° | 177.2° |
| O5' | C5' | C4' | H4'C | 170.8° | 55.4° |
| C4' | C5' | H5'1 | H5'2 | 117.6° | 120.1° |
| C5' | C4' | O4' | C3' | 127.6° | 119.1° |
| C5' | C4' | O4' | H4'C | 114.8° | 121.9° |
| C5' | C4' | C3' | H4'C | 114.2° | 121.8° |
| C5' | C4' | O4' | C1' | 131.5° | 146.4° |
| C5' | C4' | C3' | C2' | 125.7° | 136.5° |
| C5' | C4' | C3' | H3'C | 54.2° | 43.6° |
| H5'1 | C5' | C4' | O4' | 168.1° | 173.5° |
| H5'1 | C5' | C4' | C3' | 71.1° | 57.2° |
| H5'1 | C5' | C4' | H4'C | 45.5° | 64.6° |
| H5'2 | C5' | C4' | O4' | 58.6° | 53.5° |
| H5'2 | C5' | C4' | C3' | 179.4° | 62.8° |
| H5'2 | C5' | C4' | H4'C | 63.9° | 175.4° |
| O4' | C4' | C3' | H4'C | 122.8° | 119.1° |
| C4' | O4' | C1' | N1 | 124.2° | 146.4° |
| C4' | O4' | C1' | C2' | 3.4° | 27.3° |
| C4' | O4' | C1' | H1'C | 116.5° | 91.9° |
| O4' | C4' | C3' | C2' | 2.7° | 17.4° |
| O4' | C4' | C3' | H3'C | 177.2° | 162.7° |
| C3' | C4' | O4' | C1' | 3.8° | 27.3° |
| C4' | C3' | C2' | C1' | 0.7° | 0.1° |
| C4' | C3' | C2' | H3'C | 179.9° | 179.9° |
| C4' | C3' | C2' | H2'C | 179.3° | 180.0° |
| H4'C | C4' | O4' | C1' | 113.8° | 91.7° |
| H4'C | C4' | C3' | C2' | 120.1° | 101.6° |
| H4'C | C4' | C3' | H3'C | 60.0° | 78.2° |
| O4' | C1' | N1 | C2' | 117.1° | 116.4° |
| O4' | C1' | N1 | H1'C | 122.9° | 121.8° |
| O4' | C1' | C2' | H1'C | 122.8° | 119.1° |
| O4' | C1' | N1 | C6 | 56.3° | 127.5° |
| O4' | C1' | N1 | C2 | 124.5° | 52.5° |
| O4' | C1' | C2' | C3' | 1.7° | 17.2° |
| O4' | C1' | C2' | H2'C | 178.3° | 162.6° |
| N1 | C1' | C2' | H1'C | 119.5° | 121.8° |
| C1' | N1 | C6 | C2 | 179.3° | 179.9° |
| C1' | N1 | C6 | C5 | 178.3° | 180.0° |
| C1' | N1 | C6 | H66 | 1.7° | 0.1° |
| C1' | N1 | C2 | O2 | 2.1° | 0.0° |
| C1' | N1 | C2 | N3 | 178.0° | 180.0° |
| N1 | C1' | C2' | C3' | 119.3° | 136.3° |
| N1 | C1' | C2' | H2'C | 60.6° | 43.5° |
| C2' | C1' | N1 | C6 | 60.8° | 116.1° |
| C2' | C1' | N1 | C2 | 118.5° | 63.9° |
| C1' | C2' | C3' | H2'C | 180.0° | 179.9° |
| C1' | C2' | C3' | H3'C | 179.2° | 180.0° |
| H1'C | C1' | N1 | C6 | 179.1° | 5.7° |
| H1'C | C1' | N1 | C2 | 1.6° | 174.3° |
| H1'C | C1' | C2' | C3' | 121.2° | 101.9° |
| H1'C | C1' | C2' | H2'C | 58.9° | 78.2° |
| N1 | C6 | C5 | H66 | 180.0° | 179.9° |
| C6 | N1 | C2 | O2 | 178.6° | 180.0° |
| C6 | N1 | C2 | N3 | 1.3° | 0.0° |
| N1 | C6 | C5 | C4 | 0.5° | 0.3° |
| N1 | C6 | C5 | C5A | 179.4° | 180.0° |
| C2 | N1 | C6 | C5 | 0.9° | 0.1° |
| C2 | N1 | C6 | H66 | 179.0° | 180.0° |
| N1 | C2 | O2 | N3 | 179.9° | 180.0° |
| N1 | C2 | N3 | C4 | 0.2° | 0.3° |
| N1 | C2 | N3 | HN3 | 179.8° | 180.0° |
| C6 | C5 | C4 | N3 | 1.4° | 0.5° |
| C6 | C5 | C4 | O4 | 178.3° | 180.0° |
| C6 | C5 | C4 | C5A | 179.8° | 179.7° |
| C6 | C5 | C5A | HCA1 | 180.0° | 90.0° |
| C6 | C5 | C5A | HCA2 | 54.7° | 150.0° |
| C6 | C5 | C5A | HCA3 | 54.7° | 30.0° |
| H66 | C6 | C5 | C4 | 179.6° | 179.8° |
| H66 | C6 | C5 | C5A | 0.6° | 0.0° |
| O2 | C2 | N3 | C4 | 179.6° | 179.8° |
| O2 | C2 | N3 | HN3 | 0.3° | 0.1° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.7° |
| C2 | N3 | C4 | O4 | 178.7° | 180.0° |
| C2 | N3 | C4 | C5 | 1.1° | 0.5° |
| N3 | C4 | O4 | C5 | 179.7° | 179.5° |
| N3 | C4 | C5 | C5A | 178.5° | 179.8° |
| HN3 | N3 | C4 | O4 | 1.4° | 0.3° |
| HN3 | N3 | C4 | C5 | 178.9° | 179.8° |
| O4 | C4 | C5 | C5A | 1.8° | 0.2° |
| C4 | C5 | C5A | HCA1 | 0.2° | 90.3° |
| C4 | C5 | C5A | HCA2 | 125.1° | 29.7° |
| C4 | C5 | C5A | HCA3 | 125.5° | 149.7° |
| C5 | C5A | HCA1 | HCA2 | 125.3° | 120.0° |
| C5 | C5A | HCA1 | HCA3 | 125.3° | 119.9° |
| C5 | C5A | HCA2 | HCA3 | 113.0° | 119.9° |
| HCA1 | C5A | HCA2 | HCA3 | 112.9° | 120.0° |
| H2'C | C2' | C3' | H3'C | 0.7° | 0.1° |
