PRD_900082
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | sing | 1.43Å | 1.41Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| O2 | C2 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C6' | O6' | sing | 1.43Å | 1.43Å | |
| C6' | C5' | sing | 1.53Å | 1.53Å | |
| C5 | O4' | sing | 1.43Å | 1.38Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C1 | O5 | sing | 1.43Å | 1.42Å | |
| C1 | C6 | sing | 1.53Å | 1.55Å | |
| O4' | C4' | sing | 1.43Å | 1.43Å | |
| C5' | C4' | sing | 1.53Å | 1.50Å | |
| C5' | O5' | sing | 1.43Å | 1.44Å | |
| C4' | C3' | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| O5' | C1' | sing | 1.43Å | 1.44Å | |
| C3' | O3' | sing | 1.43Å | 1.42Å | |
| C3' | C2' | sing | 1.53Å | 1.52Å | |
| C1' | C2' | sing | 1.53Å | 1.48Å | |
| C1' | O1' | sing | 1.43Å | 1.41Å | |
| C2' | F1 | sing | 1.40Å | 1.41Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| O3' | H6 | sing | 0.97Å | 0.95Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| O1' | H9 | sing | 0.97Å | 0.95Å | |
| C4' | H10 | sing | 1.09Å | 1.10Å | |
| O6' | H11 | sing | 0.97Å | 0.95Å | |
| C5' | H12 | sing | 1.09Å | 1.10Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å | |
| C1' | H14 | sing | 1.09Å | 1.10Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å | |
| C2' | H16 | sing | 1.09Å | 1.10Å | |
| O2 | H17 | sing | 0.97Å | 0.95Å | |
| C3' | H18 | sing | 1.09Å | 1.10Å | |
| O6 | H19 | sing | 0.97Å | 0.95Å | |
| C6' | H20 | sing | 1.09Å | 1.10Å | |
| C6' | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | C4 | 106.0° | 109.5° |
| O3 | C3 | C2 | 111.9° | 109.5° |
| O3 | C3 | H5 | 111.0° | 109.6° |
| C3 | O3 | H15 | 109.5° | 114.1° |
| O4 | C4 | C3 | 111.1° | 109.5° |
| O4 | C4 | C5 | 110.7° | 109.5° |
| O4 | C4 | H7 | 108.2° | 109.6° |
| C4 | O4 | H13 | 109.5° | 114.0° |
| C4 | C3 | C2 | 109.0° | 109.0° |
| C3 | C4 | C5 | 112.1° | 109.2° |
| C4 | C3 | H5 | 109.4° | 109.5° |
| C3 | C4 | H7 | 107.2° | 109.5° |
| C3 | C2 | O2 | 108.1° | 109.6° |
| C3 | C2 | C1 | 110.6° | 109.2° |
| C3 | C2 | H4 | 108.6° | 109.6° |
| C2 | C3 | H5 | 109.4° | 109.6° |
| C4 | C5 | O4' | 108.8° | 109.5° |
| C4 | C5 | O5 | 111.4° | 109.4° |
| C5 | C4 | H7 | 107.3° | 109.6° |
| C4 | C5 | H8 | 109.8° | 109.5° |
| O2 | C2 | C1 | 111.1° | 109.5° |
| O2 | C2 | H4 | 109.7° | 109.5° |
| C2 | O2 | H17 | 109.5° | 114.0° |
| C2 | C1 | O5 | 110.8° | 109.4° |
| C2 | C1 | C6 | 113.1° | 109.5° |
| C2 | C1 | H3 | 107.1° | 109.5° |
| C1 | C2 | H4 | 108.8° | 109.5° |
| O6' | C6' | C5' | 111.8° | 109.5° |
| C6' | O6' | H11 | 109.5° | 114.0° |
| O6' | C6' | H20 | 108.9° | 109.5° |
| O6' | C6' | H21 | 108.9° | 109.5° |
| C6' | C5' | C4' | 109.6° | 109.5° |
| C6' | C5' | O5' | 106.2° | 109.5° |
| C6' | C5' | H12 | 109.4° | 109.5° |
| C5' | C6' | H20 | 108.9° | 109.4° |
| C5' | C6' | H21 | 108.9° | 109.5° |
| O4' | C5 | O5 | 103.8° | 109.4° |
| C5 | O4' | C4' | 117.9° | 114.0° |
| O4' | C5 | H8 | 111.8° | 109.5° |
| C5 | O5 | C1 | 110.4° | 114.1° |
| O5 | C5 | H8 | 111.2° | 109.5° |
| O5 | C1 | C6 | 110.7° | 109.5° |
| O5 | C1 | H3 | 108.2° | 109.4° |
| C1 | C6 | O6 | 108.5° | 109.5° |
| C1 | C6 | H1 | 109.7° | 109.5° |
| C1 | C6 | H2 | 109.7° | 109.5° |
| C6 | C1 | H3 | 106.6° | 109.5° |
| O4' | C4' | C5' | 109.1° | 109.5° |
| O4' | C4' | C3' | 116.6° | 109.5° |
| O4' | C4' | H10 | 106.8° | 109.6° |
| C4' | C5' | O5' | 111.2° | 109.5° |
| C5' | C4' | C3' | 111.9° | 109.1° |
| C5' | C4' | H10 | 106.1° | 109.6° |
| C4' | C5' | H12 | 109.7° | 109.5° |
| C5' | O5' | C1' | 111.1° | 114.1° |
| O5' | C5' | H12 | 110.6° | 109.4° |
| C4' | C3' | O3' | 110.9° | 109.5° |
| C4' | C3' | C2' | 116.8° | 109.0° |
| C3' | C4' | H10 | 105.6° | 109.5° |
| C4' | C3' | H18 | 101.9° | 109.5° |
| O6 | C6 | H1 | 109.7° | 109.5° |
| O6 | C6 | H2 | 109.7° | 109.5° |
| C6 | O6 | H19 | 109.5° | 114.0° |
| O5' | C1' | C2' | 110.3° | 109.4° |
| O5' | C1' | O1' | 106.8° | 109.5° |
| O5' | C1' | H14 | 110.1° | 109.4° |
| O3' | C3' | C2' | 119.1° | 109.6° |
| C3' | O3' | H6 | 109.5° | 113.9° |
| O3' | C3' | H18 | 102.9° | 109.5° |
| C3' | C2' | C1' | 108.5° | 109.2° |
| C3' | C2' | F1 | 110.3° | 109.5° |
| C3' | C2' | H16 | 107.7° | 109.5° |
| C2' | C3' | H18 | 102.0° | 109.7° |
| C2' | C1' | O1' | 109.6° | 109.5° |
| C1' | C2' | F1 | 112.9° | 109.5° |
| C2' | C1' | H14 | 109.5° | 109.5° |
| C1' | C2' | H16 | 108.2° | 109.6° |
| C1' | O1' | H9 | 109.5° | 114.0° |
| O1' | C1' | H14 | 110.5° | 109.5° |
| F1 | C2' | H16 | 109.1° | 109.5° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H20 | C6' | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | C4 | O4 | 65.6° | 63.2° |
| O3 | C3 | C4 | C2 | 120.6° | 119.9° |
| O3 | C3 | C4 | H5 | 119.8° | 120.2° |
| O3 | C3 | C2 | H5 | 123.5° | 120.3° |
| O3 | C3 | C4 | C5 | 170.0° | 176.9° |
| O3 | C3 | C2 | O2 | 70.3° | 63.3° |
| O3 | C3 | C2 | C1 | 167.9° | 176.8° |
| O3 | C3 | C2 | H4 | 48.6° | 57.0° |
| O3 | C3 | C4 | H7 | 52.4° | 56.9° |
| O4 | C4 | C3 | C5 | 124.4° | 119.9° |
| O4 | C4 | C3 | H7 | 118.1° | 120.2° |
| O4 | C4 | C3 | C2 | 173.8° | 176.9° |
| O4 | C4 | C5 | H7 | 117.9° | 120.2° |
| O4 | C4 | C5 | O4' | 66.6° | 62.5° |
| O4 | C4 | C5 | O5 | 179.6° | 177.5° |
| O4 | C4 | C3 | H5 | 54.2° | 57.0° |
| O4 | C4 | C5 | H8 | 56.0° | 57.5° |
| C4 | C3 | C2 | H5 | 119.6° | 119.9° |
| C3 | C4 | C5 | H7 | 117.4° | 119.9° |
| C4 | C3 | C2 | O2 | 172.8° | 176.9° |
| C4 | C3 | C2 | C1 | 51.0° | 57.0° |
| C3 | C4 | C5 | O4' | 168.8° | 177.6° |
| C3 | C4 | C5 | O5 | 55.0° | 57.7° |
| C4 | C3 | C2 | H4 | 68.2° | 62.9° |
| C3 | C4 | C5 | H8 | 68.6° | 62.4° |
| C3 | C4 | O4 | H13 | 180.0° | 180.0° |
| C4 | C3 | O3 | H15 | 180.0° | 60.0° |
| C2 | C3 | C4 | C5 | 49.4° | 57.0° |
| C3 | C2 | O2 | C1 | 121.5° | 119.7° |
| C3 | C2 | O2 | H4 | 118.2° | 120.2° |
| C3 | C2 | C1 | H4 | 119.2° | 119.9° |
| C3 | C2 | C1 | O5 | 59.0° | 57.6° |
| C3 | C2 | C1 | C6 | 176.1° | 177.6° |
| C3 | C2 | C1 | H3 | 58.8° | 62.4° |
| C2 | C3 | C4 | H7 | 68.2° | 62.9° |
| C2 | C3 | O3 | H15 | 61.3° | 179.5° |
| C3 | C2 | O2 | H17 | 180.0° | 60.3° |
| C4 | C5 | O4' | O5 | 118.7° | 119.9° |
| C4 | C5 | O4' | H8 | 121.4° | 120.1° |
| C4 | C5 | O5 | H8 | 122.8° | 120.1° |
| C4 | C5 | O5 | C1 | 61.3° | 61.2° |
| C4 | C5 | O4' | C4' | 161.4° | 175.0° |
| C5 | C4 | C3 | H5 | 70.2° | 62.9° |
| C5 | C4 | O4 | H13 | 54.8° | 60.3° |
| O2 | C2 | C1 | H4 | 120.8° | 120.1° |
| O2 | C2 | C1 | O5 | 179.0° | 177.6° |
| O2 | C2 | C1 | C6 | 56.0° | 62.4° |
| O2 | C2 | C1 | H3 | 61.2° | 57.6° |
| O2 | C2 | C3 | H5 | 53.2° | 57.0° |
| C2 | C1 | O5 | C5 | 63.7° | 61.1° |
| C2 | C1 | O5 | C6 | 126.3° | 120.0° |
| C2 | C1 | O5 | H3 | 117.2° | 119.9° |
| C2 | C1 | C6 | H3 | 117.5° | 120.0° |
| C2 | C1 | C6 | O6 | 61.4° | 175.0° |
| C2 | C1 | C6 | H1 | 178.8° | 55.1° |
| C2 | C1 | C6 | H2 | 58.5° | 65.0° |
| C1 | C2 | C3 | H5 | 68.6° | 62.9° |
| C1 | C2 | O2 | H17 | 58.5° | 180.0° |
| O6' | C6' | C5' | H20 | 120.3° | 120.0° |
| O6' | C6' | C5' | H21 | 120.3° | 120.0° |
| O6' | C6' | C5' | C4' | 56.2° | 175.0° |
| O6' | C6' | C5' | O5' | 64.0° | 65.0° |
| O6' | C6' | C5' | H12 | 176.6° | 54.9° |
| O6' | C6' | H20 | H21 | 118.9° | 120.0° |
| C6' | C5' | C4' | O4' | 67.5° | 62.5° |
| C6' | C5' | C4' | O5' | 117.1° | 120.0° |
| C6' | C5' | C4' | H12 | 120.2° | 120.0° |
| C6' | C5' | O5' | H12 | 118.6° | 120.0° |
| C6' | C5' | C4' | C3' | 162.0° | 177.6° |
| C6' | C5' | O5' | C1' | 178.7° | 178.8° |
| C6' | C5' | C4' | H10 | 47.3° | 57.7° |
| C5' | C6' | O6' | H11 | 180.0° | 180.0° |
| C5' | C6' | H20 | H21 | 119.0° | 120.0° |
| O4' | C5 | O5 | H8 | 120.3° | 120.0° |
| O4' | C5 | O5 | C1 | 178.1° | 178.9° |
| C5 | O4' | C4' | C5' | 127.3° | 150.3° |
| C5 | O4' | C4' | C3' | 104.7° | 90.1° |
| O4' | C5 | C4 | H7 | 51.3° | 57.6° |
| C5 | O4' | C4' | H10 | 13.0° | 30.1° |
| C5 | O5 | C1 | C6 | 170.0° | 178.9° |
| O5 | C5 | O4' | C4' | 80.0° | 65.1° |
| C5 | O5 | C1 | H3 | 53.5° | 58.8° |
| O5 | C5 | C4 | H7 | 62.4° | 62.3° |
| O5 | C1 | C6 | H3 | 117.5° | 120.0° |
| O5 | C1 | C6 | O6 | 63.7° | 65.0° |
| O5 | C1 | C6 | H1 | 56.2° | 175.0° |
| O5 | C1 | C6 | H2 | 176.5° | 55.0° |
| O5 | C1 | C2 | H4 | 60.2° | 62.4° |
| C1 | O5 | C5 | H8 | 61.6° | 58.9° |
| C1 | C6 | O6 | H1 | 119.8° | 120.0° |
| C1 | C6 | O6 | H2 | 119.9° | 120.0° |
| C1 | C6 | H1 | H2 | 120.4° | 120.0° |
| C6 | C1 | C2 | H4 | 64.8° | 57.7° |
| C1 | C6 | O6 | H19 | 180.0° | 180.0° |
| O4' | C4' | C5' | C3' | 130.5° | 119.9° |
| O4' | C4' | C5' | H10 | 114.8° | 120.2° |
| O4' | C4' | C5' | O5' | 175.4° | 177.4° |
| O4' | C4' | C3' | H10 | 118.4° | 120.2° |
| O4' | C4' | C3' | O3' | 55.1° | 63.3° |
| O4' | C4' | C3' | C2' | 164.1° | 176.8° |
| C4' | O4' | C5 | H8 | 39.9° | 54.9° |
| O4' | C4' | C5' | H12 | 52.7° | 57.5° |
| O4' | C4' | C3' | H18 | 53.9° | 56.9° |
| C4' | C5' | O5' | H12 | 122.2° | 120.0° |
| C5' | C4' | C3' | H10 | 115.0° | 120.0° |
| C4' | C5' | O5' | C1' | 62.1° | 61.1° |
| C5' | C4' | C3' | O3' | 178.3° | 176.9° |
| C5' | C4' | C3' | C2' | 37.5° | 57.0° |
| C5' | C4' | C3' | H18 | 72.7° | 63.0° |
| C4' | C5' | C6' | H20 | 64.1° | 65.0° |
| C4' | C5' | C6' | H21 | 176.5° | 54.9° |
| O5' | C5' | C4' | C3' | 44.8° | 57.6° |
| C5' | O5' | C1' | C2' | 69.7° | 61.1° |
| C5' | O5' | C1' | O1' | 171.3° | 178.9° |
| O5' | C5' | C4' | H10 | 69.9° | 62.3° |
| C5' | O5' | C1' | H14 | 51.3° | 58.8° |
| O5' | C5' | C6' | H20 | 175.7° | 55.1° |
| O5' | C5' | C6' | H21 | 56.3° | 175.0° |
| C4' | C3' | O3' | C2' | 139.9° | 119.5° |
| C4' | C3' | O3' | H18 | 108.3° | 120.1° |
| C4' | C3' | C2' | H18 | 110.1° | 119.9° |
| C4' | C3' | C2' | C1' | 42.8° | 57.0° |
| C4' | C3' | C2' | F1 | 167.0° | 176.9° |
| C4' | C3' | O3' | H6 | 180.0° | 180.0° |
| C3' | C4' | C5' | H12 | 77.9° | 62.4° |
| C4' | C3' | C2' | H16 | 74.0° | 63.0° |
| O6 | C6 | H1 | H2 | 120.5° | 120.0° |
| O6 | C6 | C1 | H3 | 178.8° | 55.0° |
| O5' | C1' | C2' | C3' | 57.1° | 57.6° |
| O5' | C1' | C2' | O1' | 117.3° | 120.0° |
| O5' | C1' | C2' | H14 | 121.4° | 119.9° |
| O5' | C1' | O1' | H14 | 119.8° | 120.0° |
| O5' | C1' | C2' | F1 | 179.7° | 177.5° |
| O5' | C1' | O1' | H9 | 180.0° | 60.0° |
| C1' | O5' | C5' | H12 | 60.1° | 58.9° |
| O5' | C1' | C2' | H16 | 59.5° | 62.4° |
| O3' | C3' | C2' | H18 | 112.3° | 120.3° |
| O3' | C3' | C2' | C1' | 179.6° | 176.8° |
| O3' | C3' | C2' | F1 | 55.4° | 63.3° |
| O3' | C3' | C4' | H10 | 63.4° | 56.9° |
| O3' | C3' | C2' | H16 | 63.5° | 56.9° |
| C3' | C2' | C1' | F1 | 122.6° | 119.9° |
| C3' | C2' | C1' | H16 | 116.5° | 120.0° |
| C3' | C2' | C1' | O1' | 174.3° | 177.6° |
| C3' | C2' | F1 | H16 | 118.1° | 120.1° |
| C2' | C3' | O3' | H6 | 40.1° | 60.4° |
| C2' | C3' | C4' | H10 | 77.5° | 63.0° |
| C3' | C2' | C1' | H14 | 64.3° | 62.3° |
| C2' | C1' | O1' | H14 | 120.8° | 120.1° |
| C1' | C2' | F1 | H16 | 120.3° | 120.2° |
| C2' | C1' | O1' | H9 | 60.5° | 179.9° |
| C1' | C2' | C3' | H18 | 67.3° | 62.9° |
| O1' | C1' | C2' | F1 | 63.1° | 62.5° |
| O1' | C1' | C2' | H16 | 57.8° | 57.6° |
| F1 | C2' | C1' | H14 | 58.3° | 57.6° |
| F1 | C2' | C3' | H18 | 56.9° | 57.0° |
| H1 | C6 | C1 | H3 | 61.3° | 65.0° |
| H1 | C6 | O6 | H19 | 60.2° | 60.0° |
| H2 | C6 | C1 | H3 | 59.0° | 175.0° |
| H2 | C6 | O6 | H19 | 60.1° | 60.0° |
| H3 | C1 | C2 | H4 | 178.0° | 177.7° |
| H4 | C2 | C3 | H5 | 172.1° | 177.2° |
| H4 | C2 | O2 | H17 | 61.8° | 60.0° |
| H5 | C3 | C4 | H7 | 172.2° | 177.1° |
| H5 | C3 | O3 | H15 | 61.3° | 60.2° |
| H6 | O3' | C3' | H18 | 71.7° | 59.9° |
| H7 | C4 | C5 | H8 | 173.9° | 177.7° |
| H7 | C4 | O4 | H13 | 62.6° | 59.9° |
| H9 | O1' | C1' | H14 | 60.3° | 60.0° |
| H10 | C4' | C5' | H12 | 167.4° | 177.7° |
| H10 | C4' | C3' | H18 | 172.3° | 177.0° |
| H11 | O6' | C6' | H20 | 59.7° | 60.0° |
| H11 | O6' | C6' | H21 | 59.6° | 59.9° |
| H12 | C5' | C6' | H20 | 56.2° | 175.0° |
| H12 | C5' | C6' | H21 | 63.1° | 65.1° |
| H14 | C1' | C2' | H16 | 179.2° | 177.7° |
| H16 | C2' | C3' | H18 | 175.9° | 177.1° |
