8LE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAE | PBC | doub | 1.48Å | 1.48Å | |
| OAI | PBC | sing | 1.61Å | 1.59Å | |
| PBC | O5' | sing | 1.61Å | 1.58Å | |
| PBC | OAQ | sing | 1.61Å | 1.64Å | |
| O5' | C5' | sing | 1.43Å | 1.42Å | |
| OAQ | CAS | sing | 1.34Å | 1.37Å | |
| CAA | CAZ | sing | 1.53Å | 1.54Å | |
| C5' | C4' | sing | 1.53Å | 1.50Å | |
| CAS | OAD | doub | 1.21Å | 1.23Å | |
| CAS | CAZ | sing | 1.51Å | 1.55Å | |
| C4' | C3' | sing | 1.54Å | 1.48Å | |
| C4' | O4' | sing | 1.44Å | 1.45Å | |
| O3' | C3' | sing | 1.43Å | 1.43Å | |
| CAZ | OAF | sing | 1.43Å | 1.42Å | |
| CAZ | CAB | sing | 1.53Å | 1.54Å | |
| C3' | C2' | sing | 1.55Å | 1.53Å | |
| O4' | C1' | sing | 1.44Å | 1.44Å | |
| O2' | C2' | sing | 1.43Å | 1.46Å | |
| C2' | C1' | sing | 1.54Å | 1.51Å | |
| C1' | N9 | sing | 1.47Å | 1.50Å | |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.33Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.33Å | Aromatic |
| N7 | C5 | sing | 1.35Å | 1.34Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.35Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.39Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.33Å | |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| OAF | H8 | sing | 0.97Å | 0.95Å | |
| OAI | H9 | sing | 0.97Å | 0.95Å | |
| C5' | H10 | sing | 1.09Å | 1.10Å | |
| C5' | H11 | sing | 1.09Å | 1.10Å | |
| C4' | H12 | sing | 1.09Å | 1.10Å | |
| C3' | H13 | sing | 1.09Å | 1.10Å | |
| O3' | H14 | sing | 0.97Å | 0.95Å | |
| C2' | H15 | sing | 1.09Å | 1.10Å | |
| O2' | H16 | sing | 0.97Å | 0.95Å | |
| C1' | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAE | PBC | OAI | 113.9° | 109.4° |
| OAE | PBC | O5' | 109.9° | 109.5° |
| OAE | PBC | OAQ | 109.8° | 109.5° |
| OAI | PBC | O5' | 108.2° | 109.5° |
| OAI | PBC | OAQ | 109.0° | 109.5° |
| PBC | OAI | H9 | 109.5° | 114.0° |
| O5' | PBC | OAQ | 105.8° | 109.5° |
| PBC | O5' | C5' | 115.7° | 123.0° |
| PBC | OAQ | CAS | 126.5° | 117.0° |
| O5' | C5' | C4' | 109.0° | 109.5° |
| O5' | C5' | H10 | 109.6° | 109.4° |
| O5' | C5' | H11 | 109.6° | 109.5° |
| OAQ | CAS | OAD | 123.5° | 120.0° |
| OAQ | CAS | CAZ | 115.7° | 120.0° |
| CAA | CAZ | CAS | 109.9° | 109.5° |
| CAA | CAZ | OAF | 109.0° | 109.5° |
| CAA | CAZ | CAB | 110.1° | 109.5° |
| CAZ | CAA | H2 | 109.5° | 109.4° |
| CAZ | CAA | H3 | 109.5° | 109.5° |
| CAZ | CAA | H4 | 109.5° | 109.5° |
| C5' | C4' | C3' | 106.2° | 110.4° |
| C5' | C4' | O4' | 108.3° | 110.4° |
| C4' | C5' | H10 | 109.6° | 109.5° |
| C4' | C5' | H11 | 109.6° | 109.5° |
| C5' | C4' | H12 | 111.6° | 110.4° |
| OAD | CAS | CAZ | 120.8° | 120.0° |
| CAS | CAZ | OAF | 108.9° | 109.4° |
| CAS | CAZ | CAB | 111.4° | 109.5° |
| C3' | C4' | O4' | 106.0° | 104.8° |
| C4' | C3' | O3' | 109.1° | 110.5° |
| C4' | C3' | C2' | 101.4° | 104.1° |
| C3' | C4' | H12 | 111.9° | 110.3° |
| C4' | C3' | H13 | 111.1° | 110.5° |
| C4' | O4' | C1' | 108.4° | 105.3° |
| O4' | C4' | H12 | 112.4° | 110.5° |
| O3' | C3' | C2' | 112.5° | 110.5° |
| O3' | C3' | H13 | 111.8° | 110.6° |
| C3' | O3' | H14 | 109.5° | 114.1° |
| OAF | CAZ | CAB | 107.4° | 109.4° |
| CAZ | OAF | H8 | 109.5° | 114.0° |
| CAZ | CAB | H5 | 109.5° | 109.4° |
| CAZ | CAB | H6 | 109.5° | 109.5° |
| CAZ | CAB | H7 | 109.5° | 109.5° |
| C3' | C2' | O2' | 112.9° | 110.5° |
| C3' | C2' | C1' | 101.6° | 104.1° |
| C2' | C3' | H13 | 110.4° | 110.5° |
| C3' | C2' | H15 | 110.5° | 110.5° |
| O4' | C1' | C2' | 106.1° | 104.8° |
| O4' | C1' | N9 | 111.8° | 110.3° |
| O4' | C1' | H17 | 109.5° | 110.4° |
| O2' | C2' | C1' | 109.0° | 110.5° |
| O2' | C2' | H15 | 111.6° | 110.6° |
| C2' | O2' | H16 | 109.5° | 114.1° |
| C2' | C1' | N9 | 111.9° | 110.4° |
| C1' | C2' | H15 | 110.8° | 110.5° |
| C2' | C1' | H17 | 108.6° | 110.4° |
| C1' | N9 | C8 | 128.6° | 126.3° |
| C1' | N9 | C4 | 123.3° | 126.2° |
| N9 | C1' | H17 | 108.8° | 110.4° |
| N9 | C8 | N7 | 108.1° | 110.0° |
| C8 | N9 | C4 | 108.1° | 107.5° |
| N9 | C8 | H18 | 126.0° | 125.1° |
| C8 | N7 | C5 | 108.3° | 109.4° |
| N7 | C8 | H18 | 125.9° | 124.9° |
| N9 | C4 | C5 | 107.9° | 106.0° |
| N9 | C4 | N3 | 130.6° | 135.0° |
| N7 | C5 | C4 | 107.6° | 107.1° |
| N7 | C5 | C6 | 133.3° | 134.7° |
| C5 | C4 | N3 | 121.5° | 119.0° |
| C4 | C5 | C6 | 119.1° | 118.2° |
| C4 | N3 | C2 | 120.3° | 120.7° |
| C5 | C6 | N6 | 118.2° | 120.7° |
| C5 | C6 | N1 | 121.8° | 118.4° |
| N3 | C2 | N1 | 117.0° | 122.4° |
| N3 | C2 | H1 | 121.5° | 118.8° |
| N6 | C6 | N1 | 120.1° | 120.8° |
| C6 | N6 | H19 | 109.5° | 120.0° |
| C6 | N6 | H20 | 109.4° | 120.0° |
| C6 | N1 | C2 | 120.3° | 121.2° |
| N1 | C2 | H1 | 121.5° | 118.8° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H4 | 109.5° | 109.5° |
| H3 | CAA | H4 | 109.4° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H7 | 109.5° | 109.5° |
| H6 | CAB | H7 | 109.4° | 109.5° |
| H10 | C5' | H11 | 109.5° | 109.5° |
| H19 | N6 | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAE | PBC | OAI | O5' | 122.5° | 120.0° |
| OAE | PBC | OAI | OAQ | 123.0° | 120.0° |
| OAE | PBC | O5' | OAQ | 118.4° | 120.1° |
| OAE | PBC | O5' | C5' | 64.3° | 55.0° |
| OAE | PBC | OAQ | CAS | 171.7° | 54.9° |
| OAE | PBC | OAI | H9 | 0.0° | 180.0° |
| OAI | PBC | O5' | OAQ | 116.6° | 120.0° |
| OAI | PBC | O5' | C5' | 170.7° | 65.0° |
| OAI | PBC | OAQ | CAS | 46.3° | 65.0° |
| O5' | PBC | OAQ | CAS | 69.8° | 175.0° |
| PBC | O5' | C5' | C4' | 173.9° | 180.0° |
| O5' | PBC | OAI | H9 | 122.5° | 60.0° |
| PBC | O5' | C5' | H10 | 54.0° | 60.0° |
| PBC | O5' | C5' | H11 | 66.2° | 60.0° |
| OAQ | PBC | O5' | C5' | 54.1° | 175.0° |
| PBC | OAQ | CAS | OAD | 12.9° | 0.1° |
| PBC | OAQ | CAS | CAZ | 165.7° | 180.0° |
| OAQ | PBC | OAI | H9 | 123.0° | 60.0° |
| O5' | C5' | C4' | H10 | 119.9° | 119.9° |
| O5' | C5' | C4' | H11 | 119.9° | 120.0° |
| O5' | C5' | C4' | C3' | 179.2° | 175.0° |
| O5' | C5' | C4' | O4' | 67.3° | 69.6° |
| O5' | C5' | H10 | H11 | 120.3° | 120.0° |
| O5' | C5' | C4' | H12 | 57.0° | 52.8° |
| OAQ | CAS | CAZ | CAA | 54.8° | 85.0° |
| OAQ | CAS | OAD | CAZ | 178.5° | 179.9° |
| OAQ | CAS | CAZ | OAF | 174.2° | 35.0° |
| OAQ | CAS | CAZ | CAB | 67.5° | 154.9° |
| CAA | CAZ | CAS | OAD | 123.8° | 95.0° |
| CAA | CAZ | CAS | OAF | 119.4° | 120.0° |
| CAA | CAZ | CAS | CAB | 122.3° | 120.0° |
| CAA | CAZ | OAF | CAB | 119.3° | 120.1° |
| CAZ | CAA | H2 | H3 | 120.0° | 120.0° |
| CAZ | CAA | H2 | H4 | 120.0° | 120.0° |
| CAZ | CAA | H3 | H4 | 120.0° | 120.0° |
| CAA | CAZ | CAB | H5 | 180.0° | 60.0° |
| CAA | CAZ | CAB | H6 | 60.0° | 180.0° |
| CAA | CAZ | CAB | H7 | 60.0° | 60.0° |
| CAA | CAZ | OAF | H8 | 121.9° | 180.0° |
| C5' | C4' | C3' | O4' | 115.1° | 118.9° |
| C5' | C4' | C3' | H12 | 122.0° | 122.2° |
| C5' | C4' | O4' | H12 | 123.8° | 122.4° |
| C5' | C4' | C3' | O3' | 89.4° | 98.5° |
| C5' | C4' | C3' | C2' | 151.7° | 142.8° |
| C5' | C4' | O4' | C1' | 132.8° | 159.4° |
| C4' | C5' | H10 | H11 | 120.2° | 120.0° |
| C5' | C4' | C3' | H13 | 34.4° | 24.2° |
| OAD | CAS | CAZ | OAF | 4.5° | 145.0° |
| OAD | CAS | CAZ | CAB | 113.9° | 25.0° |
| CAS | CAZ | OAF | CAB | 120.8° | 119.9° |
| CAS | CAZ | CAA | H2 | 180.0° | 180.0° |
| CAS | CAZ | CAA | H3 | 60.0° | 60.0° |
| CAS | CAZ | CAA | H4 | 60.0° | 60.0° |
| CAS | CAZ | CAB | H5 | 57.8° | 180.0° |
| CAS | CAZ | CAB | H6 | 177.8° | 60.0° |
| CAS | CAZ | CAB | H7 | 62.2° | 60.0° |
| CAS | CAZ | OAF | H8 | 1.9° | 60.0° |
| C3' | C4' | O4' | H12 | 122.6° | 118.8° |
| C4' | C3' | O3' | C2' | 111.7° | 114.6° |
| C4' | C3' | O3' | H13 | 123.4° | 122.7° |
| C4' | C3' | C2' | H13 | 117.9° | 118.7° |
| C3' | C4' | O4' | C1' | 19.1° | 40.5° |
| C4' | C3' | C2' | O2' | 77.1° | 118.7° |
| C4' | C3' | C2' | C1' | 39.5° | 0.0° |
| C3' | C4' | C5' | H10 | 60.9° | 65.1° |
| C3' | C4' | C5' | H11 | 59.3° | 55.0° |
| C4' | C3' | O3' | H14 | 180.0° | 180.0° |
| C4' | C3' | C2' | H15 | 157.2° | 118.6° |
| O4' | C4' | C3' | O3' | 155.5° | 142.6° |
| O4' | C4' | C3' | C2' | 36.6° | 24.0° |
| C4' | O4' | C1' | C2' | 6.9° | 40.5° |
| C4' | O4' | C1' | N9 | 115.4° | 159.3° |
| O4' | C4' | C5' | H10 | 52.6° | 50.3° |
| O4' | C4' | C5' | H11 | 172.8° | 170.4° |
| O4' | C4' | C3' | H13 | 80.7° | 94.7° |
| C4' | O4' | C1' | H17 | 124.0° | 78.3° |
| O3' | C3' | C2' | H13 | 125.7° | 122.7° |
| O3' | C3' | C2' | O2' | 39.3° | 0.0° |
| O3' | C3' | C2' | C1' | 156.0° | 118.6° |
| O3' | C3' | C4' | H12 | 32.6° | 23.7° |
| O3' | C3' | C2' | H15 | 86.4° | 122.7° |
| OAF | CAZ | CAA | H2 | 60.7° | 60.0° |
| OAF | CAZ | CAA | H3 | 59.4° | 180.0° |
| OAF | CAZ | CAA | H4 | 179.3° | 60.0° |
| OAF | CAZ | CAB | H5 | 61.4° | 60.1° |
| OAF | CAZ | CAB | H6 | 58.6° | 59.9° |
| OAF | CAZ | CAB | H7 | 178.6° | 180.0° |
| CAB | CAZ | CAA | H2 | 56.9° | 60.0° |
| CAB | CAZ | CAA | H3 | 177.0° | 60.0° |
| CAB | CAZ | CAA | H4 | 63.1° | 180.0° |
| CAZ | CAB | H5 | H6 | 120.0° | 120.0° |
| CAZ | CAB | H5 | H7 | 120.0° | 120.0° |
| CAZ | CAB | H6 | H7 | 120.0° | 120.0° |
| CAB | CAZ | OAF | H8 | 118.8° | 59.9° |
| C3' | C2' | C1' | O4' | 28.9° | 24.0° |
| C3' | C2' | O2' | C1' | 112.2° | 114.7° |
| C3' | C2' | O2' | H15 | 125.1° | 122.6° |
| C3' | C2' | C1' | H15 | 117.4° | 118.6° |
| C3' | C2' | C1' | N9 | 93.3° | 142.8° |
| C2' | C3' | C4' | H12 | 86.3° | 94.9° |
| C2' | C3' | O3' | H14 | 68.3° | 65.4° |
| C3' | C2' | O2' | H16 | 180.0° | 61.5° |
| C3' | C2' | C1' | H17 | 146.6° | 94.9° |
| O4' | C1' | C2' | O2' | 90.5° | 142.6° |
| O4' | C1' | C2' | N9 | 122.2° | 118.8° |
| O4' | C1' | C2' | H17 | 117.7° | 118.9° |
| O4' | C1' | N9 | H17 | 121.1° | 122.3° |
| O4' | C1' | N9 | C8 | 12.8° | 23.6° |
| O4' | C1' | N9 | C4 | 168.3° | 156.5° |
| C1' | O4' | C4' | H12 | 103.4° | 78.3° |
| O4' | C1' | C2' | H15 | 146.4° | 94.6° |
| O2' | C2' | C1' | H15 | 123.1° | 122.7° |
| O2' | C2' | C1' | N9 | 147.3° | 98.6° |
| O2' | C2' | C3' | H13 | 165.0° | 122.7° |
| O2' | C2' | C1' | H17 | 27.2° | 23.8° |
| C2' | C1' | N9 | H17 | 120.0° | 122.3° |
| C2' | C1' | N9 | C8 | 106.1° | 91.8° |
| C2' | C1' | N9 | C4 | 72.8° | 88.2° |
| C1' | C2' | C3' | H13 | 78.3° | 118.7° |
| C1' | C2' | O2' | H16 | 67.9° | 176.1° |
| C1' | N9 | C8 | C4 | 179.0° | 179.9° |
| C1' | N9 | C8 | N7 | 180.0° | 179.9° |
| C1' | N9 | C4 | C5 | 179.8° | 179.9° |
| C1' | N9 | C4 | N3 | 1.9° | 1.0° |
| N9 | C1' | C2' | H15 | 24.2° | 24.2° |
| C1' | N9 | C8 | H18 | 0.1° | 0.1° |
| N9 | C8 | N7 | H18 | 180.0° | 180.0° |
| N9 | C8 | N7 | C5 | 0.8° | 0.0° |
| C8 | N9 | C4 | C5 | 0.7° | 0.0° |
| C8 | N9 | C4 | N3 | 179.0° | 179.1° |
| C8 | N9 | C1' | H17 | 133.9° | 145.9° |
| N7 | C8 | N9 | C4 | 0.9° | 0.0° |
| C8 | N7 | C5 | C4 | 0.4° | 0.0° |
| C8 | N7 | C5 | C6 | 178.7° | 180.0° |
| N9 | C4 | C5 | N7 | 0.2° | 0.0° |
| N9 | C4 | C5 | N3 | 178.5° | 179.3° |
| N9 | C4 | C5 | C6 | 178.4° | 180.0° |
| N9 | C4 | N3 | C2 | 179.9° | 179.5° |
| C4 | N9 | C1' | H17 | 47.2° | 34.2° |
| C4 | N9 | C8 | H18 | 179.1° | 180.0° |
| N7 | C5 | C4 | C6 | 178.6° | 180.0° |
| N7 | C5 | C4 | N3 | 178.7° | 179.2° |
| N7 | C5 | C6 | N6 | 0.9° | 0.0° |
| N7 | C5 | C6 | N1 | 179.8° | 179.5° |
| C5 | N7 | C8 | H18 | 179.2° | 180.0° |
| C5 | C4 | N3 | C2 | 1.8° | 0.5° |
| C4 | C5 | C6 | N6 | 179.1° | 180.0° |
| C4 | C5 | C6 | N1 | 2.0° | 0.5° |
| N3 | C4 | C5 | C6 | 0.1° | 0.7° |
| C4 | N3 | C2 | N1 | 1.7° | 0.0° |
| C4 | N3 | C2 | H1 | 178.3° | 179.8° |
| C5 | C6 | N6 | N1 | 178.9° | 179.5° |
| C5 | C6 | N1 | C2 | 2.1° | 0.0° |
| C5 | C6 | N6 | H19 | 178.9° | 0.0° |
| C5 | C6 | N6 | H20 | 61.1° | 180.0° |
| N3 | C2 | N1 | C6 | 0.2° | 0.3° |
| N3 | C2 | N1 | H1 | 180.0° | 179.8° |
| N6 | C6 | N1 | C2 | 179.1° | 179.5° |
| C6 | N6 | H19 | H20 | 120.0° | 180.0° |
| C6 | N1 | C2 | H1 | 179.8° | 179.9° |
| N1 | C6 | N6 | H19 | 0.0° | 179.5° |
| N1 | C6 | N6 | H20 | 120.0° | 0.6° |
| H2 | CAA | H3 | H4 | 120.0° | 120.1° |
| H5 | CAB | H6 | H7 | 120.0° | 120.0° |
| H10 | C5' | C4' | H12 | 176.9° | 172.7° |
| H11 | C5' | C4' | H12 | 63.0° | 67.2° |
| H12 | C4' | C3' | H13 | 156.4° | 146.4° |
| H13 | C3' | O3' | H14 | 56.6° | 57.3° |
| H13 | C3' | C2' | H15 | 39.3° | 0.0° |
| H15 | C2' | O2' | H16 | 54.8° | 61.1° |
| H15 | C2' | C1' | H17 | 96.0° | 146.5° |
