AZD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| PA | O1A | doub | 1.48Å | 1.47Å | |
| PA | O2A | sing | 1.61Å | 1.47Å | |
| PA | O3A | sing | 1.61Å | 1.64Å | |
| PA | O5' | sing | 1.61Å | 1.60Å | |
| O2A | HOA2 | sing | 0.97Å | 0.95Å | |
| O3A | PB | sing | 1.61Å | 1.63Å | |
| PB | O1B | doub | 1.61Å | 1.46Å | |
| PB | O2B | sing | 1.61Å | 1.48Å | |
| PB | O3B | sing | 1.48Å | 1.50Å | |
| O2B | HOB2 | sing | 0.97Å | 0.95Å | |
| O3B | HOB3 | sing | 4.98Å | 0.95Å | |
| O5' | C5' | sing | 1.43Å | 1.49Å | |
| C5' | C4' | sing | 1.53Å | 1.53Å | |
| C5' | H5'1 | sing | 1.09Å | 1.11Å | |
| C5' | H5'2 | sing | 1.09Å | 1.12Å | |
| C4' | O4' | sing | 1.45Å | 1.42Å | |
| C4' | C3' | sing | 1.55Å | 1.54Å | |
| C4' | H4' | sing | 1.09Å | 1.11Å | |
| O4' | C1' | sing | 1.44Å | 1.43Å | |
| C3' | N3' | sing | 1.46Å | 1.52Å | |
| C3' | C2' | sing | 1.55Å | 1.51Å | |
| C3' | H3' | sing | 1.09Å | 1.12Å | |
| N3' | N4' | doub | 1.12Å | 1.23Å | |
| N4' | N5' | doub | 1.12Å | 1.11Å | |
| C2' | C1' | sing | 1.54Å | 1.55Å | |
| C2' | H2'1 | sing | 1.09Å | 1.11Å | |
| C2' | H2'2 | sing | 1.09Å | 1.11Å | |
| C1' | N1 | sing | 1.47Å | 1.54Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| N1 | C2 | sing | 1.35Å | 1.42Å | |
| N1 | C6 | sing | 1.37Å | 1.37Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.35Å | 1.38Å | |
| N3 | C4 | sing | 1.35Å | 1.35Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.20Å | |
| C4 | C5 | sing | 1.42Å | 1.41Å | |
| C5 | C5A | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.35Å | 1.34Å | |
| C5A | H51 | sing | 1.09Å | 1.12Å | |
| C5A | H52 | sing | 1.09Å | 1.11Å | |
| C5A | H53 | sing | 1.09Å | 1.12Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | PA | O2A | 120.8° | 109.5° |
| O1A | PA | O3A | 110.2° | 109.4° |
| O1A | PA | O5' | 104.2° | 109.5° |
| O2A | PA | O3A | 107.0° | 109.5° |
| O2A | PA | O5' | 110.5° | 109.5° |
| PA | O2A | HOA2 | 120.8° | 106.8° |
| O3A | PA | O5' | 102.8° | 109.5° |
| PA | O3A | PB | 135.6° | 106.8° |
| PA | O5' | C5' | 113.2° | 106.8° |
| O3A | PB | O1B | 108.4° | 109.5° |
| O3A | PB | O2B | 105.8° | 109.5° |
| O3A | PB | O3B | 106.5° | 109.5° |
| O1B | PB | O2B | 107.0° | 109.5° |
| O1B | PB | O3B | 107.7° | 109.5° |
| O2B | PB | O3B | 121.1° | 109.5° |
| PB | O2B | HOB2 | 105.7° | 106.8° |
| PB | O3B | HOB3 | 106.4° | 95.7° |
| O5' | C5' | C4' | 115.3° | 109.5° |
| O5' | C5' | H5'1 | 110.1° | 109.5° |
| O5' | C5' | H5'2 | 110.1° | 109.5° |
| C4' | C5' | H5'1 | 110.1° | 109.5° |
| C4' | C5' | H5'2 | 110.1° | 109.5° |
| C5' | C4' | O4' | 92.6° | 110.8° |
| C5' | C4' | C3' | 118.7° | 110.6° |
| C5' | C4' | H4' | 113.8° | 110.6° |
| H5'1 | C5' | H5'2 | 100.1° | 109.5° |
| O4' | C4' | C3' | 106.5° | 103.5° |
| O4' | C4' | H4' | 124.8° | 110.5° |
| C4' | O4' | C1' | 112.6° | 106.9° |
| C3' | C4' | H4' | 101.6° | 110.6° |
| C4' | C3' | N3' | 114.8° | 110.9° |
| C4' | C3' | C2' | 105.5° | 102.1° |
| C4' | C3' | H3' | 110.9° | 110.9° |
| O4' | C1' | C2' | 104.6° | 107.4° |
| O4' | C1' | N1 | 107.5° | 109.9° |
| O4' | C1' | H1' | 119.2° | 109.9° |
| N3' | C3' | C2' | 115.5° | 110.9° |
| N3' | C3' | H3' | 99.9° | 110.8° |
| C3' | N3' | N4' | 112.3° | 120.0° |
| C2' | C3' | H3' | 110.2° | 110.9° |
| C3' | C2' | C1' | 104.8° | 104.2° |
| C3' | C2' | H2'1 | 114.0° | 110.5° |
| C3' | C2' | H2'2 | 113.9° | 110.5° |
| N3' | N4' | N5' | 169.5° | 180.0° |
| C1' | C2' | H2'1 | 113.9° | 110.5° |
| C1' | C2' | H2'2 | 114.0° | 110.5° |
| C2' | C1' | N1 | 121.9° | 109.9° |
| C2' | C1' | H1' | 103.9° | 109.9° |
| H2'1 | C2' | H2'2 | 96.6° | 110.5° |
| N1 | C1' | H1' | 100.8° | 109.9° |
| C1' | N1 | C2 | 118.9° | 119.7° |
| C1' | N1 | C6 | 120.9° | 119.7° |
| C2 | N1 | C6 | 118.4° | 120.6° |
| N1 | C2 | O2 | 124.9° | 119.5° |
| N1 | C2 | N3 | 116.9° | 121.0° |
| N1 | C6 | C5 | 122.8° | 119.6° |
| N1 | C6 | H6 | 119.9° | 120.2° |
| O2 | C2 | N3 | 118.1° | 119.5° |
| C2 | N3 | C4 | 124.6° | 120.2° |
| C2 | N3 | HN3 | 118.9° | 119.9° |
| C4 | N3 | HN3 | 116.6° | 119.9° |
| N3 | C4 | O4 | 118.2° | 120.3° |
| N3 | C4 | C5 | 116.7° | 119.4° |
| O4 | C4 | C5 | 125.1° | 120.3° |
| C4 | C5 | C5A | 119.1° | 120.4° |
| C4 | C5 | C6 | 120.5° | 119.1° |
| C5A | C5 | C6 | 120.1° | 120.4° |
| C5 | C5A | H51 | 119.2° | 109.4° |
| C5 | C5A | H52 | 108.8° | 109.5° |
| C5 | C5A | H53 | 108.8° | 109.4° |
| C5 | C6 | H6 | 117.3° | 120.2° |
| H51 | C5A | H52 | 108.7° | 109.5° |
| H51 | C5A | H53 | 108.7° | 109.5° |
| H52 | C5A | H53 | 101.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | PA | O2A | O3A | 127.0° | 120.0° |
| O1A | PA | O2A | O5' | 121.8° | 120.0° |
| O1A | PA | O3A | O5' | 110.6° | 120.0° |
| O1A | PA | O2A | HOA2 | 180.0° | 180.0° |
| O1A | PA | O3A | PB | 13.8° | 40.0° |
| O1A | PA | O5' | C5' | 38.9° | 55.0° |
| O2A | PA | O3A | O5' | 116.4° | 120.0° |
| O2A | PA | O3A | PB | 119.2° | 80.0° |
| O2A | PA | O5' | C5' | 170.1° | 65.0° |
| O3A | PA | O2A | HOA2 | 53.0° | 60.0° |
| PA | O3A | PB | O1B | 17.0° | 165.0° |
| PA | O3A | PB | O2B | 131.4° | 75.0° |
| PA | O3A | PB | O3B | 98.6° | 45.0° |
| O3A | PA | O5' | C5' | 76.0° | 175.0° |
| O5' | PA | O2A | HOA2 | 58.2° | 60.0° |
| O5' | PA | O3A | PB | 124.4° | 160.0° |
| PA | O5' | C5' | C4' | 138.5° | 180.0° |
| PA | O5' | C5' | H5'1 | 13.1° | 60.0° |
| PA | O5' | C5' | H5'2 | 96.3° | 60.0° |
| O3A | PB | O1B | O2B | 113.6° | 120.0° |
| O3A | PB | O1B | O3B | 114.8° | 120.0° |
| O3A | PB | O2B | O3B | 120.9° | 120.0° |
| O3A | PB | O2B | HOB2 | 179.9° | 60.0° |
| O3A | PB | O3B | HOB3 | 179.9° | 7.1° |
| O1B | PB | O2B | O3B | 123.7° | 120.0° |
| O1B | PB | O2B | HOB2 | 64.5° | 60.0° |
| O1B | PB | O3B | HOB3 | 63.9° | 127.1° |
| O2B | PB | O3B | HOB3 | 59.5° | 112.9° |
| O3B | PB | O2B | HOB2 | 59.2° | 180.0° |
| O5' | C5' | C4' | H5'1 | 125.3° | 120.0° |
| O5' | C5' | C4' | H5'2 | 125.3° | 120.0° |
| O5' | C5' | H5'1 | H5'2 | 115.9° | 120.0° |
| O5' | C5' | C4' | O4' | 43.3° | 70.8° |
| O5' | C5' | C4' | C3' | 67.2° | 175.0° |
| O5' | C5' | C4' | H4' | 173.4° | 52.1° |
| C4' | C5' | H5'1 | H5'2 | 115.9° | 120.0° |
| C5' | C4' | O4' | C3' | 121.0° | 118.6° |
| C5' | C4' | O4' | H4' | 121.5° | 122.9° |
| C5' | C4' | C3' | H4' | 125.5° | 122.9° |
| C5' | C4' | O4' | C1' | 130.0° | 158.5° |
| C5' | C4' | C3' | N3' | 136.5° | 86.1° |
| C5' | C4' | C3' | C2' | 95.2° | 155.7° |
| C5' | C4' | C3' | H3' | 24.2° | 37.5° |
| H5'1 | C5' | C4' | O4' | 168.6° | 169.2° |
| H5'1 | C5' | C4' | C3' | 58.1° | 55.0° |
| H5'1 | C5' | C4' | H4' | 61.3° | 67.9° |
| H5'2 | C5' | C4' | O4' | 82.0° | 49.2° |
| H5'2 | C5' | C4' | C3' | 167.6° | 65.0° |
| H5'2 | C5' | C4' | H4' | 48.2° | 172.1° |
| O4' | C4' | C3' | H4' | 132.0° | 118.4° |
| O4' | C4' | C3' | N3' | 121.0° | 155.2° |
| O4' | C4' | C3' | C2' | 7.3° | 37.0° |
| O4' | C4' | C3' | H3' | 126.7° | 81.2° |
| C4' | O4' | C1' | C2' | 21.1° | 26.4° |
| C4' | O4' | C1' | N1 | 152.0° | 145.8° |
| C4' | O4' | C1' | H1' | 94.4° | 93.1° |
| C3' | C4' | O4' | C1' | 9.0° | 39.9° |
| C4' | C3' | N3' | C2' | 123.1° | 112.7° |
| C4' | C3' | N3' | H3' | 118.7° | 123.7° |
| C4' | C3' | C2' | H3' | 119.8° | 118.2° |
| C4' | C3' | N3' | N4' | 106.6° | 179.1° |
| C4' | C3' | C2' | C1' | 19.2° | 20.9° |
| C4' | C3' | C2' | H2'1 | 106.0° | 97.8° |
| C4' | C3' | C2' | H2'2 | 144.5° | 139.6° |
| H4' | C4' | O4' | C1' | 108.4° | 78.6° |
| H4' | C4' | C3' | N3' | 11.0° | 36.7° |
| H4' | C4' | C3' | C2' | 139.3° | 81.5° |
| H4' | C4' | C3' | H3' | 101.3° | 160.3° |
| O4' | C1' | C2' | C3' | 24.4° | 2.0° |
| O4' | C1' | C2' | N1 | 121.9° | 119.5° |
| O4' | C1' | C2' | H1' | 125.7° | 119.5° |
| O4' | C1' | C2' | H2'1 | 100.8° | 120.7° |
| O4' | C1' | C2' | H2'2 | 149.7° | 116.7° |
| O4' | C1' | N1 | H1' | 125.5° | 121.0° |
| O4' | C1' | N1 | C2 | 138.4° | 53.3° |
| O4' | C1' | N1 | C6 | 57.3° | 126.7° |
| N3' | C3' | C2' | H3' | 112.2° | 123.6° |
| C3' | N3' | N4' | N5' | 46.0° | 74.0° |
| N3' | C3' | C2' | C1' | 108.8° | 139.1° |
| N3' | C3' | C2' | H2'1 | 126.0° | 20.4° |
| N3' | C3' | C2' | H2'2 | 16.5° | 102.2° |
| C2' | C3' | N3' | N4' | 130.2° | 66.5° |
| C3' | C2' | C1' | H2'1 | 125.2° | 118.7° |
| C3' | C2' | C1' | H2'2 | 125.3° | 118.7° |
| C3' | C2' | H2'1 | H2'2 | 119.9° | 122.6° |
| C3' | C2' | C1' | N1 | 146.3° | 121.4° |
| C3' | C2' | C1' | H1' | 101.3° | 117.6° |
| H3' | C3' | N3' | N4' | 12.0° | 57.2° |
| H3' | C3' | C2' | C1' | 139.0° | 97.3° |
| H3' | C3' | C2' | H2'1 | 13.8° | 144.0° |
| H3' | C3' | C2' | H2'2 | 95.7° | 21.4° |
| C1' | C2' | H2'1 | H2'2 | 119.9° | 122.6° |
| C2' | C1' | N1 | H1' | 114.0° | 121.0° |
| C2' | C1' | N1 | C2 | 101.1° | 64.7° |
| C2' | C1' | N1 | C6 | 63.3° | 115.3° |
| H2'1 | C2' | C1' | N1 | 21.1° | 119.9° |
| H2'1 | C2' | C1' | H1' | 133.5° | 1.1° |
| H2'2 | C2' | C1' | N1 | 88.4° | 2.7° |
| H2'2 | C2' | C1' | H1' | 23.9° | 123.8° |
| C1' | N1 | C2 | C6 | 164.8° | 180.0° |
| C1' | N1 | C2 | O2 | 15.2° | 0.0° |
| C1' | N1 | C2 | N3 | 163.5° | 180.0° |
| C1' | N1 | C6 | C5 | 163.9° | 180.0° |
| C1' | N1 | C6 | H6 | 16.1° | 0.0° |
| H1' | C1' | N1 | C2 | 12.9° | 174.3° |
| H1' | C1' | N1 | C6 | 177.2° | 5.7° |
| N1 | C2 | O2 | N3 | 178.6° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.2° |
| N1 | C2 | N3 | HN3 | 179.6° | 180.0° |
| C2 | N1 | C6 | C5 | 0.5° | 0.0° |
| C2 | N1 | C6 | H6 | 179.5° | 180.0° |
| C6 | N1 | C2 | O2 | 179.9° | 180.0° |
| C6 | N1 | C2 | N3 | 1.2° | 0.0° |
| N1 | C6 | C5 | C4 | 1.1° | 0.2° |
| N1 | C6 | C5 | C5A | 172.7° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| O2 | C2 | N3 | C4 | 179.1° | 179.8° |
| O2 | C2 | N3 | HN3 | 0.9° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 179.8° |
| C2 | N3 | C4 | O4 | 177.1° | 180.0° |
| C2 | N3 | C4 | C5 | 1.2° | 0.5° |
| N3 | C4 | O4 | C5 | 178.2° | 179.5° |
| N3 | C4 | C5 | C5A | 171.9° | 179.8° |
| N3 | C4 | C5 | C6 | 1.9° | 0.4° |
| HN3 | N3 | C4 | O4 | 2.9° | 0.2° |
| HN3 | N3 | C4 | C5 | 178.8° | 179.8° |
| O4 | C4 | C5 | C5A | 9.9° | 0.3° |
| O4 | C4 | C5 | C6 | 176.2° | 180.0° |
| C4 | C5 | C5A | C6 | 173.9° | 179.7° |
| C4 | C5 | C5A | H51 | 180.0° | 90.3° |
| C4 | C5 | C5A | H52 | 54.7° | 29.7° |
| C4 | C5 | C5A | H53 | 54.7° | 149.7° |
| C4 | C5 | C6 | H6 | 178.9° | 179.7° |
| C5 | C5A | H51 | H52 | 125.3° | 120.0° |
| C5 | C5A | H51 | H53 | 125.3° | 119.9° |
| C5 | C5A | H52 | H53 | 114.5° | 120.0° |
| C5A | C5 | C6 | H6 | 7.3° | 0.0° |
| C6 | C5 | C5A | H51 | 6.1° | 89.9° |
| C6 | C5 | C5A | H52 | 131.4° | 150.0° |
| C6 | C5 | C5A | H53 | 119.2° | 30.0° |
| H51 | C5A | H52 | H53 | 114.3° | 120.0° |
