K2R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3' | C3' | sing | 1.43Å | 1.43Å | |
| O2' | C2' | sing | 1.43Å | 1.43Å | |
| C3' | C2' | sing | 1.55Å | 1.50Å | |
| C3' | C4' | sing | 1.54Å | 1.53Å | |
| C2' | C1' | sing | 1.54Å | 1.53Å | |
| C4' | C5' | sing | 1.53Å | 1.51Å | |
| C4' | O4' | sing | 1.44Å | 1.43Å | |
| C5' | O5' | sing | 1.43Å | 1.43Å | |
| O1P | P | doub | 1.48Å | 1.62Å | |
| O5' | P | sing | 1.61Å | 1.60Å | |
| C1' | O4' | sing | 1.44Å | 1.45Å | |
| C1' | N9 | sing | 1.46Å | 1.44Å | |
| O3P | P | sing | 1.61Å | 1.50Å | |
| P | O2P | sing | 1.61Å | 1.56Å | |
| N9 | C4 | sing | 1.37Å | 1.36Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.37Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.32Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| C6 | CA | sing | 1.48Å | 1.47Å | |
| CA | CB2 | doub | 1.39Å | 1.41Å | Aromatic |
| CA | CB1 | sing | 1.39Å | 1.40Å | Aromatic |
| CB2 | CG2 | sing | 1.38Å | 1.40Å | Aromatic |
| CB1 | CG1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG2 | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG1 | CD1 | sing | 1.38Å | 1.40Å | Aromatic |
| CG1 | CD2 | sing | 1.51Å | 1.48Å | |
| CE | CD2 | sing | 1.53Å | 1.52Å | |
| CE | CZ | sing | 1.51Å | 1.50Å | |
| OZ2 | CZ | doub | 1.21Å | 1.35Å | |
| CZ | OZ1 | sing | 1.34Å | 1.23Å | |
| OZ1 | H1 | sing | 0.97Å | 0.95Å | |
| CE | H2 | sing | 1.09Å | 1.10Å | |
| CE | H3 | sing | 1.09Å | 1.10Å | |
| CD2 | H4 | sing | 1.09Å | 1.10Å | |
| CD2 | H5 | sing | 1.09Å | 1.10Å | |
| CB1 | H6 | sing | 1.08Å | 1.08Å | |
| CD1 | H7 | sing | 1.08Å | 1.08Å | |
| CG2 | H8 | sing | 1.08Å | 1.08Å | |
| CB2 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C1' | H12 | sing | 1.09Å | 1.10Å | |
| C2' | H13 | sing | 1.09Å | 1.10Å | |
| O2' | H14 | sing | 0.97Å | 0.95Å | |
| C4' | H15 | sing | 1.09Å | 1.10Å | |
| C3' | H16 | sing | 1.09Å | 1.10Å | |
| O3' | H17 | sing | 0.97Å | 0.95Å | |
| C5' | H18 | sing | 1.09Å | 1.10Å | |
| C5' | H19 | sing | 1.09Å | 1.10Å | |
| O3P | H20 | sing | 0.97Å | 0.95Å | |
| O2P | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3' | C3' | C2' | 104.1° | 110.5° |
| O3' | C3' | C4' | 108.4° | 110.5° |
| O3' | C3' | H16 | 114.7° | 110.6° |
| C3' | O3' | H17 | 109.5° | 114.0° |
| O2' | C2' | C3' | 103.0° | 110.6° |
| O2' | C2' | C1' | 113.6° | 110.5° |
| O2' | C2' | H13 | 113.8° | 110.4° |
| C2' | O2' | H14 | 109.5° | 114.0° |
| C2' | C3' | C4' | 102.0° | 104.1° |
| C3' | C2' | C1' | 100.1° | 104.1° |
| C3' | C2' | H13 | 112.7° | 110.5° |
| C2' | C3' | H16 | 113.5° | 110.5° |
| C3' | C4' | C5' | 114.0° | 110.4° |
| C3' | C4' | O4' | 104.1° | 104.8° |
| C3' | C4' | H15 | 109.8° | 110.5° |
| C4' | C3' | H16 | 113.0° | 110.5° |
| C2' | C1' | O4' | 108.9° | 104.8° |
| C2' | C1' | N9 | 117.2° | 110.3° |
| C2' | C1' | H12 | 106.1° | 110.5° |
| C1' | C2' | H13 | 112.3° | 110.6° |
| C5' | C4' | O4' | 107.3° | 110.3° |
| C4' | C5' | O5' | 109.3° | 109.5° |
| C5' | C4' | H15 | 110.1° | 110.4° |
| C4' | C5' | H18 | 109.5° | 109.4° |
| C4' | C5' | H19 | 109.5° | 109.5° |
| C4' | O4' | C1' | 106.7° | 105.3° |
| O4' | C4' | H15 | 111.3° | 110.4° |
| C5' | O5' | P | 123.1° | 123.0° |
| O5' | C5' | H18 | 109.5° | 109.5° |
| O5' | C5' | H19 | 109.5° | 109.5° |
| O1P | P | O5' | 101.6° | 109.5° |
| O1P | P | O3P | 112.1° | 109.5° |
| O1P | P | O2P | 105.0° | 109.5° |
| O5' | P | O3P | 106.9° | 109.5° |
| O5' | P | O2P | 107.0° | 109.4° |
| O4' | C1' | N9 | 110.1° | 110.4° |
| O4' | C1' | H12 | 107.0° | 110.4° |
| C1' | N9 | C4 | 125.3° | 126.3° |
| C1' | N9 | C8 | 128.0° | 126.3° |
| N9 | C1' | H12 | 107.0° | 110.4° |
| O3P | P | O2P | 122.2° | 109.5° |
| P | O3P | H20 | 109.5° | 114.0° |
| P | O2P | H21 | 109.5° | 114.0° |
| C4 | N9 | C8 | 106.7° | 107.4° |
| N9 | C4 | N3 | 124.4° | 135.0° |
| N9 | C4 | C5 | 106.3° | 105.9° |
| N9 | C8 | N7 | 111.9° | 110.0° |
| N9 | C8 | H11 | 124.0° | 125.0° |
| C4 | N3 | C2 | 110.1° | 120.6° |
| N3 | C4 | C5 | 129.3° | 119.1° |
| N3 | C2 | N1 | 127.7° | 122.6° |
| N3 | C2 | H10 | 116.1° | 118.7° |
| C4 | C5 | N7 | 110.2° | 107.1° |
| C4 | C5 | C6 | 116.0° | 118.1° |
| C2 | N1 | C6 | 120.8° | 121.1° |
| N1 | C2 | H10 | 116.1° | 118.7° |
| C8 | N7 | C5 | 104.9° | 109.5° |
| N7 | C8 | H11 | 124.0° | 125.0° |
| N7 | C5 | C6 | 133.8° | 134.8° |
| C5 | C6 | N1 | 115.9° | 118.4° |
| C5 | C6 | CA | 127.0° | 120.8° |
| N1 | C6 | CA | 116.9° | 120.8° |
| C6 | CA | CB2 | 120.7° | 120.1° |
| C6 | CA | CB1 | 123.8° | 120.1° |
| CB2 | CA | CB1 | 114.9° | 119.8° |
| CA | CB2 | CG2 | 124.0° | 119.8° |
| CA | CB2 | H9 | 118.0° | 120.1° |
| CA | CB1 | CG1 | 121.6° | 119.8° |
| CA | CB1 | H6 | 119.2° | 120.1° |
| CB2 | CG2 | CD1 | 119.3° | 120.2° |
| CB2 | CG2 | H8 | 120.3° | 119.9° |
| CG2 | CB2 | H9 | 118.0° | 120.0° |
| CB1 | CG1 | CD1 | 122.1° | 120.1° |
| CB1 | CG1 | CD2 | 117.0° | 119.9° |
| CG1 | CB1 | H6 | 119.2° | 120.1° |
| CG2 | CD1 | CG1 | 117.9° | 120.3° |
| CG2 | CD1 | H7 | 121.1° | 119.9° |
| CD1 | CG2 | H8 | 120.3° | 119.9° |
| CD1 | CG1 | CD2 | 120.8° | 119.9° |
| CG1 | CD1 | H7 | 121.1° | 119.9° |
| CG1 | CD2 | CE | 115.6° | 109.5° |
| CG1 | CD2 | H4 | 107.9° | 109.5° |
| CG1 | CD2 | H5 | 107.9° | 109.5° |
| CD2 | CE | CZ | 106.1° | 109.5° |
| CD2 | CE | H2 | 110.3° | 109.5° |
| CD2 | CE | H3 | 110.3° | 109.5° |
| CE | CD2 | H4 | 107.9° | 109.4° |
| CE | CD2 | H5 | 107.9° | 109.5° |
| CE | CZ | OZ2 | 111.5° | 120.0° |
| CE | CZ | OZ1 | 125.5° | 120.1° |
| CZ | CE | H2 | 110.3° | 109.5° |
| CZ | CE | H3 | 110.3° | 109.5° |
| OZ2 | CZ | OZ1 | 123.0° | 119.9° |
| CZ | OZ1 | H1 | 109.5° | 117.1° |
| H2 | CE | H3 | 109.5° | 109.5° |
| H4 | CD2 | H5 | 109.5° | 109.5° |
| H18 | C5' | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3' | C3' | C2' | O2' | 33.4° | 0.1° |
| O3' | C3' | C2' | C4' | 112.7° | 118.6° |
| O3' | C3' | C2' | H16 | 125.4° | 122.7° |
| O3' | C3' | C4' | H16 | 128.4° | 122.7° |
| O3' | C3' | C2' | C1' | 150.7° | 118.6° |
| O3' | C3' | C4' | C5' | 91.5° | 98.6° |
| O3' | C3' | C4' | O4' | 151.9° | 142.6° |
| O3' | C3' | C2' | H13 | 89.8° | 122.7° |
| O3' | C3' | C4' | H15 | 32.6° | 23.7° |
| O2' | C2' | C3' | C1' | 117.4° | 118.7° |
| O2' | C2' | C3' | H13 | 123.2° | 122.6° |
| O2' | C2' | C3' | C4' | 79.4° | 118.7° |
| O2' | C2' | C1' | H13 | 131.0° | 122.6° |
| O2' | C2' | C1' | O4' | 86.5° | 142.8° |
| O2' | C2' | C1' | N9 | 147.7° | 98.4° |
| O2' | C2' | C1' | H12 | 28.3° | 23.9° |
| O2' | C2' | C3' | H16 | 158.8° | 122.6° |
| C2' | C3' | C4' | H16 | 122.2° | 118.7° |
| C3' | C2' | C1' | H13 | 119.8° | 118.7° |
| C2' | C3' | C4' | C5' | 159.0° | 142.8° |
| C2' | C3' | C4' | O4' | 42.4° | 24.0° |
| C3' | C2' | C1' | O4' | 22.7° | 24.0° |
| C3' | C2' | C1' | N9 | 103.1° | 142.8° |
| C3' | C2' | C1' | H12 | 137.5° | 94.9° |
| C3' | C2' | O2' | H14 | 180.0° | 65.3° |
| C2' | C3' | C4' | H15 | 76.9° | 94.9° |
| C2' | C3' | O3' | H17 | 180.0° | 61.5° |
| C4' | C3' | C2' | C1' | 38.0° | 0.0° |
| C3' | C4' | C5' | O4' | 114.8° | 115.3° |
| C3' | C4' | C5' | H15 | 123.9° | 122.4° |
| C3' | C4' | O4' | H15 | 118.3° | 118.9° |
| C3' | C4' | C5' | O5' | 175.0° | 178.2° |
| C3' | C4' | O4' | C1' | 27.9° | 40.6° |
| C4' | C3' | C2' | H13 | 157.5° | 118.7° |
| C4' | C3' | O3' | H17 | 72.0° | 176.1° |
| C3' | C4' | C5' | H18 | 55.1° | 58.1° |
| C3' | C4' | C5' | H19 | 65.0° | 61.8° |
| C2' | C1' | O4' | C4' | 3.4° | 40.6° |
| C2' | C1' | O4' | N9 | 129.7° | 118.8° |
| C2' | C1' | O4' | H12 | 114.3° | 118.9° |
| C2' | C1' | N9 | H12 | 118.9° | 122.4° |
| C2' | C1' | N9 | C4 | 108.8° | 88.2° |
| C2' | C1' | N9 | C8 | 69.4° | 91.9° |
| C1' | C2' | O2' | H14 | 72.6° | 180.0° |
| C1' | C2' | C3' | H16 | 83.9° | 118.7° |
| C5' | C4' | O4' | H15 | 120.6° | 122.3° |
| C4' | C5' | O5' | H18 | 120.0° | 120.0° |
| C4' | C5' | O5' | H19 | 120.0° | 120.0° |
| C4' | C5' | O5' | P | 170.5° | 180.0° |
| C5' | C4' | O4' | C1' | 149.1° | 159.4° |
| C5' | C4' | C3' | H16 | 36.8° | 24.1° |
| C4' | C5' | H18 | H19 | 120.1° | 120.0° |
| O4' | C4' | C5' | O5' | 70.2° | 66.5° |
| C4' | O4' | C1' | N9 | 133.2° | 159.3° |
| C4' | O4' | C1' | H12 | 110.9° | 78.4° |
| O4' | C4' | C3' | H16 | 79.8° | 94.6° |
| O4' | C4' | C5' | H18 | 169.8° | 173.5° |
| O4' | C4' | C5' | H19 | 49.8° | 53.5° |
| C5' | O5' | P | O1P | 61.6° | 55.0° |
| C5' | O5' | P | O3P | 179.3° | 175.0° |
| C5' | O5' | P | O2P | 48.2° | 65.1° |
| O5' | C5' | C4' | H15 | 51.1° | 55.8° |
| O5' | C5' | H18 | H19 | 120.1° | 120.0° |
| O1P | P | O5' | O3P | 117.7° | 120.0° |
| O1P | P | O5' | O2P | 109.8° | 120.0° |
| O1P | P | O3P | O2P | 125.9° | 120.0° |
| O1P | P | O3P | H20 | 0.0° | 60.0° |
| O1P | P | O2P | H21 | 0.0° | 180.0° |
| O5' | P | O3P | O2P | 123.6° | 119.9° |
| P | O5' | C5' | H18 | 69.5° | 60.0° |
| P | O5' | C5' | H19 | 50.5° | 59.9° |
| O5' | P | O3P | H20 | 110.5° | 180.0° |
| O5' | P | O2P | H21 | 107.5° | 60.0° |
| O4' | C1' | N9 | H12 | 116.0° | 122.3° |
| O4' | C1' | N9 | C4 | 126.1° | 156.5° |
| O4' | C1' | N9 | C8 | 55.8° | 23.4° |
| O4' | C1' | C2' | H13 | 142.5° | 94.7° |
| C1' | O4' | C4' | H15 | 90.3° | 78.4° |
| C1' | N9 | C4 | C8 | 178.5° | 179.9° |
| C1' | N9 | C4 | N3 | 1.2° | 0.0° |
| C1' | N9 | C4 | C5 | 178.7° | 179.8° |
| C1' | N9 | C8 | N7 | 179.1° | 179.8° |
| C1' | N9 | C8 | H11 | 0.9° | 0.0° |
| N9 | C1' | C2' | H13 | 16.8° | 24.1° |
| O3P | P | O2P | H21 | 129.0° | 60.0° |
| O2P | P | O3P | H20 | 125.9° | 60.0° |
| N9 | C4 | N3 | C5 | 176.9° | 179.7° |
| N9 | C4 | N3 | C2 | 179.2° | 180.0° |
| C4 | N9 | C8 | N7 | 0.7° | 0.4° |
| N9 | C4 | C5 | N7 | 0.3° | 0.2° |
| N9 | C4 | C5 | C6 | 179.7° | 179.7° |
| C4 | N9 | C8 | H11 | 179.3° | 179.9° |
| C4 | N9 | C1' | H12 | 10.1° | 34.2° |
| C8 | N9 | C4 | N3 | 177.3° | 179.9° |
| C8 | N9 | C4 | C5 | 0.2° | 0.4° |
| N9 | C8 | N7 | H11 | 180.0° | 179.7° |
| N9 | C8 | N7 | C5 | 0.8° | 0.2° |
| C8 | N9 | C1' | H12 | 171.8° | 145.7° |
| C4 | N3 | C2 | N1 | 3.1° | 0.1° |
| N3 | C4 | C5 | N7 | 177.6° | 180.0° |
| N3 | C4 | C5 | C6 | 3.0° | 0.5° |
| C4 | N3 | C2 | H10 | 176.8° | 180.0° |
| C2 | N3 | C4 | C5 | 3.9° | 0.2° |
| N3 | C2 | N1 | H10 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 1.7° | 0.1° |
| C4 | C5 | N7 | C8 | 0.7° | 0.0° |
| C4 | C5 | N7 | C6 | 179.2° | 179.3° |
| C4 | C5 | C6 | N1 | 0.9° | 0.5° |
| C4 | C5 | C6 | CA | 176.7° | 179.7° |
| C2 | N1 | C6 | C5 | 0.4° | 0.2° |
| C2 | N1 | C6 | CA | 176.6° | 180.0° |
| C8 | N7 | C5 | C6 | 179.9° | 179.3° |
| N7 | C5 | C6 | N1 | 179.9° | 179.8° |
| N7 | C5 | C6 | CA | 4.2° | 0.5° |
| C5 | N7 | C8 | H11 | 179.2° | 179.9° |
| C5 | C6 | N1 | CA | 176.2° | 179.8° |
| C5 | C6 | CA | CB2 | 30.2° | 35.3° |
| C5 | C6 | CA | CB1 | 158.4° | 145.6° |
| N1 | C6 | CA | CB2 | 145.5° | 145.0° |
| N1 | C6 | CA | CB1 | 25.8° | 34.2° |
| C6 | N1 | C2 | H10 | 178.3° | 180.0° |
| C6 | CA | CB2 | CB1 | 172.1° | 179.1° |
| C6 | CA | CB2 | CG2 | 177.3° | 180.0° |
| C6 | CA | CB1 | CG1 | 177.1° | 179.7° |
| C6 | CA | CB1 | H6 | 2.9° | 0.3° |
| C6 | CA | CB2 | H9 | 2.7° | 0.6° |
| CA | CB2 | CG2 | H9 | 180.0° | 179.4° |
| CB2 | CA | CB1 | CG1 | 5.3° | 0.6° |
| CA | CB2 | CG2 | CD1 | 2.2° | 0.6° |
| CB2 | CA | CB1 | H6 | 174.7° | 179.4° |
| CA | CB2 | CG2 | H8 | 177.9° | 179.4° |
| CB1 | CA | CB2 | CG2 | 5.2° | 0.9° |
| CA | CB1 | CG1 | H6 | 180.0° | 180.0° |
| CA | CB1 | CG1 | CD1 | 2.4° | 0.1° |
| CA | CB1 | CG1 | CD2 | 175.9° | 179.7° |
| CB1 | CA | CB2 | H9 | 174.8° | 179.7° |
| CB2 | CG2 | CD1 | H8 | 180.0° | 180.0° |
| CB2 | CG2 | CD1 | CG1 | 1.1° | 0.0° |
| CB2 | CG2 | CD1 | H7 | 178.9° | 180.0° |
| CB1 | CG1 | CD1 | CG2 | 1.0° | 0.2° |
| CB1 | CG1 | CD1 | CD2 | 178.3° | 179.8° |
| CB1 | CG1 | CD2 | CE | 77.3° | 89.8° |
| CB1 | CG1 | CD2 | H4 | 43.6° | 150.3° |
| CB1 | CG1 | CD2 | H5 | 161.8° | 30.2° |
| CB1 | CG1 | CD1 | H7 | 179.0° | 179.7° |
| CG2 | CD1 | CG1 | H7 | 180.0° | 180.0° |
| CG2 | CD1 | CG1 | CD2 | 179.3° | 180.0° |
| CD1 | CG2 | CB2 | H9 | 177.8° | 180.0° |
| CD1 | CG1 | CD2 | CE | 104.3° | 90.0° |
| CD1 | CG1 | CD2 | H4 | 134.8° | 30.0° |
| CD1 | CG1 | CD2 | H5 | 16.6° | 150.0° |
| CD1 | CG1 | CB1 | H6 | 177.6° | 180.0° |
| CG1 | CD1 | CG2 | H8 | 178.9° | 180.0° |
| CG1 | CD2 | CE | H4 | 120.9° | 120.0° |
| CG1 | CD2 | CE | H5 | 120.9° | 120.0° |
| CG1 | CD2 | CE | CZ | 176.4° | 180.0° |
| CG1 | CD2 | CE | H2 | 57.0° | 60.0° |
| CG1 | CD2 | CE | H3 | 64.1° | 60.0° |
| CG1 | CD2 | H4 | H5 | 117.2° | 120.0° |
| CD2 | CG1 | CB1 | H6 | 4.1° | 0.3° |
| CD2 | CG1 | CD1 | H7 | 0.7° | 0.0° |
| CD2 | CE | CZ | H2 | 119.5° | 120.0° |
| CD2 | CE | CZ | H3 | 119.5° | 120.0° |
| CD2 | CE | CZ | OZ2 | 158.7° | 0.0° |
| CD2 | CE | CZ | OZ1 | 20.3° | 179.9° |
| CD2 | CE | H2 | H3 | 121.6° | 120.0° |
| CE | CD2 | H4 | H5 | 117.2° | 119.9° |
| CE | CZ | OZ2 | OZ1 | 179.0° | 179.9° |
| CE | CZ | OZ1 | H1 | 178.8° | 180.0° |
| CZ | CE | H2 | H3 | 121.5° | 120.0° |
| CZ | CE | CD2 | H4 | 62.7° | 60.0° |
| CZ | CE | CD2 | H5 | 55.6° | 60.0° |
| OZ2 | CZ | OZ1 | H1 | 0.0° | 0.1° |
| OZ2 | CZ | CE | H2 | 39.2° | 120.0° |
| OZ2 | CZ | CE | H3 | 81.8° | 120.0° |
| OZ1 | CZ | CE | H2 | 139.8° | 59.9° |
| OZ1 | CZ | CE | H3 | 99.2° | 60.0° |
| H2 | CE | CD2 | H4 | 177.9° | 180.0° |
| H2 | CE | CD2 | H5 | 63.9° | 60.0° |
| H3 | CE | CD2 | H4 | 56.8° | 60.1° |
| H3 | CE | CD2 | H5 | 175.0° | 180.0° |
| H7 | CD1 | CG2 | H8 | 1.1° | 0.0° |
| H8 | CG2 | CB2 | H9 | 2.1° | 0.0° |
| H12 | C1' | C2' | H13 | 102.6° | 146.5° |
| H13 | C2' | O2' | H14 | 57.6° | 57.4° |
| H13 | C2' | C3' | H16 | 35.6° | 0.0° |
| H15 | C4' | C3' | H16 | 160.9° | 146.5° |
| H15 | C4' | C5' | H18 | 68.8° | 64.2° |
| H15 | C4' | C5' | H19 | 171.1° | 175.8° |
| H16 | C3' | O3' | H17 | 55.4° | 61.2° |
