KG4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.35Å | |
| N7 | C8 | doub | 1.30Å | 1.36Å | Aromatic |
| N7 | C5 | sing | 1.35Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.48Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| O2A | PA | doub | 1.48Å | 1.51Å | |
| N1 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
| N9 | C1' | sing | 1.47Å | 1.48Å | |
| C4 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| O1A | PA | sing | 1.61Å | 1.51Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | C1' | sing | 1.54Å | 1.52Å | |
| C2' | C3' | sing | 1.55Å | 1.52Å | |
| PA | O5' | sing | 1.61Å | 1.62Å | |
| PA | O3A | sing | 1.61Å | 1.61Å | |
| C2 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C1' | O4' | sing | 1.45Å | 1.43Å | |
| C5' | O5' | sing | 1.43Å | 1.43Å | |
| C5' | C4' | sing | 1.53Å | 1.53Å | |
| O4' | C4' | sing | 1.44Å | 1.43Å | |
| C3' | C4' | sing | 1.54Å | 1.53Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| O3A | CB | sing | 1.35Å | 1.46Å | |
| O2B | CB | doub | 1.21Å | 1.25Å | |
| CB | O1B | sing | 1.35Å | 1.26Å | |
| O1A | H1 | sing | 0.97Å | 0.95Å | |
| O1B | H2 | sing | 0.97Å | 0.95Å | |
| C5' | H3 | sing | 1.09Å | 1.10Å | |
| C5' | H4 | sing | 1.09Å | 1.10Å | |
| C4' | H5 | sing | 1.09Å | 1.10Å | |
| C3' | H6 | sing | 1.09Å | 1.10Å | |
| O3' | H7 | sing | 0.97Å | 0.95Å | |
| C2' | H8 | sing | 1.09Å | 1.10Å | |
| O2' | H9 | sing | 0.97Å | 0.95Å | |
| C1' | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | C5 | 121.4° | 120.8° |
| N6 | C6 | N1 | 120.3° | 120.8° |
| C6 | N6 | H13 | 109.5° | 120.0° |
| C6 | N6 | H14 | 109.5° | 120.0° |
| C8 | N7 | C5 | 107.6° | 109.4° |
| N7 | C8 | N9 | 108.6° | 110.0° |
| N7 | C8 | H11 | 125.7° | 125.0° |
| N7 | C5 | C6 | 134.9° | 134.7° |
| N7 | C5 | C4 | 107.6° | 107.2° |
| C8 | N9 | C4 | 108.7° | 107.5° |
| C8 | N9 | C1' | 127.3° | 126.3° |
| N9 | C8 | H11 | 125.7° | 125.0° |
| C5 | C6 | N1 | 118.3° | 118.5° |
| C6 | C5 | C4 | 117.6° | 118.1° |
| C6 | N1 | C2 | 120.9° | 121.2° |
| C5 | C4 | N9 | 107.5° | 106.0° |
| C5 | C4 | N3 | 119.9° | 119.1° |
| O2A | PA | O1A | 110.1° | 109.5° |
| O2A | PA | O5' | 110.3° | 109.5° |
| O2A | PA | O3A | 108.8° | 109.5° |
| N1 | C2 | N3 | 121.9° | 122.4° |
| N1 | C2 | H12 | 119.0° | 118.8° |
| C4 | N9 | C1' | 124.0° | 126.3° |
| N9 | C4 | N3 | 132.6° | 134.9° |
| N9 | C1' | C2' | 110.9° | 110.4° |
| N9 | C1' | O4' | 112.8° | 110.4° |
| N9 | C1' | H10 | 109.1° | 110.4° |
| C4 | N3 | C2 | 121.4° | 120.7° |
| O1A | PA | O5' | 109.0° | 109.5° |
| O1A | PA | O3A | 108.8° | 109.5° |
| PA | O1A | H1 | 109.5° | 114.0° |
| O2' | C2' | C1' | 112.3° | 110.5° |
| O2' | C2' | C3' | 112.7° | 110.5° |
| O2' | C2' | H8 | 110.5° | 110.5° |
| C2' | O2' | H9 | 109.5° | 114.0° |
| C1' | C2' | C3' | 102.4° | 104.0° |
| C2' | C1' | O4' | 105.7° | 104.9° |
| C1' | C2' | H8 | 109.3° | 110.5° |
| C2' | C1' | H10 | 108.5° | 110.4° |
| C2' | C3' | C4' | 105.2° | 104.1° |
| C2' | C3' | O3' | 109.7° | 110.5° |
| C2' | C3' | H6 | 109.8° | 110.6° |
| C3' | C2' | H8 | 109.4° | 110.6° |
| O5' | PA | O3A | 110.0° | 109.5° |
| PA | O5' | C5' | 121.9° | 123.0° |
| PA | O3A | CB | 121.9° | 117.0° |
| N3 | C2 | H12 | 119.0° | 118.8° |
| C1' | O4' | C4' | 109.7° | 105.2° |
| O4' | C1' | H10 | 109.8° | 110.3° |
| O5' | C5' | C4' | 111.6° | 109.5° |
| O5' | C5' | H3 | 108.9° | 109.5° |
| O5' | C5' | H4 | 108.9° | 109.4° |
| C5' | C4' | O4' | 110.7° | 110.3° |
| C5' | C4' | C3' | 112.4° | 110.4° |
| C4' | C5' | H3 | 108.9° | 109.5° |
| C4' | C5' | H4 | 108.9° | 109.4° |
| C5' | C4' | H5 | 108.6° | 110.3° |
| O4' | C4' | C3' | 106.5° | 104.9° |
| O4' | C4' | H5 | 109.9° | 110.4° |
| C4' | C3' | O3' | 111.4° | 110.5° |
| C3' | C4' | H5 | 108.6° | 110.4° |
| C4' | C3' | H6 | 109.6° | 110.5° |
| O3' | C3' | H6 | 111.0° | 110.4° |
| C3' | O3' | H7 | 109.5° | 114.0° |
| O3A | CB | O2B | 119.4° | 120.0° |
| O3A | CB | O1B | 118.7° | 120.0° |
| O2B | CB | O1B | 121.9° | 120.0° |
| CB | O1B | H2 | 109.5° | 117.0° |
| H3 | C5' | H4 | 109.5° | 109.4° |
| H13 | N6 | H14 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | C5 | N7 | 0.1° | 0.1° |
| N6 | C6 | C5 | N1 | 179.9° | 179.9° |
| N6 | C6 | C5 | C4 | 180.0° | 180.0° |
| N6 | C6 | N1 | C2 | 179.9° | 180.0° |
| C6 | N6 | H13 | H14 | 120.0° | 180.0° |
| N7 | C8 | N9 | H11 | 180.0° | 179.6° |
| C8 | N7 | C5 | C6 | 180.0° | 179.7° |
| C8 | N7 | C5 | C4 | 0.0° | 0.3° |
| N7 | C8 | N9 | C4 | 0.0° | 0.4° |
| N7 | C8 | N9 | C1' | 179.8° | 179.8° |
| C5 | N7 | C8 | N9 | 0.0° | 0.4° |
| N7 | C5 | C6 | C4 | 179.9° | 179.9° |
| N7 | C5 | C6 | N1 | 180.0° | 180.0° |
| N7 | C5 | C4 | N9 | 0.0° | 0.0° |
| N7 | C5 | C4 | N3 | 180.0° | 180.0° |
| C5 | N7 | C8 | H11 | 180.0° | 180.0° |
| C8 | N9 | C4 | C5 | 0.0° | 0.2° |
| C8 | N9 | C4 | C1' | 179.8° | 179.8° |
| C8 | N9 | C4 | N3 | 180.0° | 179.8° |
| C8 | N9 | C1' | C2' | 61.6° | 95.3° |
| C8 | N9 | C1' | O4' | 56.7° | 20.2° |
| C8 | N9 | C1' | H10 | 178.9° | 142.4° |
| C5 | C6 | N1 | C2 | 0.0° | 0.1° |
| C6 | C5 | C4 | N9 | 180.0° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.1° |
| C5 | C6 | N6 | H13 | 179.9° | 0.0° |
| C5 | C6 | N6 | H14 | 59.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.1° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | H12 | 180.0° | 179.9° |
| N1 | C6 | N6 | H13 | 0.0° | 179.9° |
| N1 | C6 | N6 | H14 | 120.0° | 0.1° |
| C5 | C4 | N9 | N3 | 180.0° | 180.0° |
| C5 | C4 | N9 | C1' | 179.8° | 179.9° |
| C5 | C4 | N3 | C2 | 0.0° | 0.0° |
| O2A | PA | O1A | O5' | 121.0° | 120.0° |
| O2A | PA | O1A | O3A | 119.1° | 120.0° |
| O2A | PA | O5' | O3A | 119.9° | 120.0° |
| O2A | PA | O5' | C5' | 17.4° | 55.1° |
| O2A | PA | O3A | CB | 59.7° | 55.0° |
| O2A | PA | O1A | H1 | 0.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| N1 | C2 | N3 | H12 | 180.0° | 179.9° |
| C4 | N9 | C1' | C2' | 118.2° | 85.0° |
| N9 | C4 | N3 | C2 | 180.0° | 180.0° |
| C4 | N9 | C1' | O4' | 123.5° | 159.5° |
| C4 | N9 | C1' | H10 | 1.3° | 37.4° |
| C4 | N9 | C8 | H11 | 180.0° | 180.0° |
| C1' | N9 | C4 | N3 | 0.2° | 0.0° |
| N9 | C1' | C2' | O2' | 83.8° | 98.6° |
| N9 | C1' | C2' | O4' | 122.5° | 118.9° |
| N9 | C1' | C2' | H10 | 119.8° | 122.4° |
| N9 | C1' | C2' | C3' | 155.1° | 142.8° |
| N9 | C1' | O4' | H10 | 121.8° | 122.3° |
| N9 | C1' | O4' | C4' | 147.8° | 159.3° |
| N9 | C1' | C2' | H8 | 39.2° | 24.1° |
| C1' | N9 | C8 | H11 | 0.2° | 0.2° |
| C4 | N3 | C2 | H12 | 180.0° | 180.0° |
| O1A | PA | O5' | O3A | 119.2° | 120.0° |
| O1A | PA | O5' | C5' | 138.3° | 64.9° |
| O1A | PA | O3A | CB | 179.6° | 65.0° |
| O2' | C2' | C1' | C3' | 121.1° | 118.6° |
| O2' | C2' | C1' | H8 | 123.0° | 122.7° |
| O2' | C2' | C3' | H8 | 123.3° | 122.7° |
| O2' | C2' | C1' | O4' | 153.7° | 142.5° |
| O2' | C2' | C3' | C4' | 147.5° | 118.6° |
| O2' | C2' | C3' | O3' | 27.7° | 0.0° |
| O2' | C2' | C3' | H6 | 94.6° | 122.7° |
| O2' | C2' | C1' | H10 | 36.0° | 23.8° |
| C1' | C2' | C3' | H8 | 115.8° | 118.6° |
| C2' | C1' | O4' | H10 | 116.9° | 118.8° |
| C2' | C1' | O4' | C4' | 26.5° | 40.4° |
| C1' | C2' | C3' | C4' | 26.7° | 0.0° |
| C1' | C2' | C3' | O3' | 93.2° | 118.6° |
| C1' | C2' | C3' | H6 | 144.6° | 118.7° |
| C1' | C2' | O2' | H9 | 180.0° | 180.0° |
| C3' | C2' | C1' | O4' | 32.6° | 23.9° |
| C2' | C3' | C4' | C5' | 109.4° | 142.8° |
| C2' | C3' | C4' | O4' | 12.0° | 23.9° |
| C2' | C3' | C4' | O3' | 118.7° | 118.7° |
| C2' | C3' | C4' | H6 | 118.1° | 118.8° |
| C2' | C3' | O3' | H6 | 121.5° | 122.7° |
| C2' | C3' | C4' | H5 | 130.4° | 95.0° |
| C2' | C3' | O3' | H7 | 180.0° | 65.3° |
| C3' | C2' | O2' | H9 | 65.0° | 65.4° |
| C3' | C2' | C1' | H10 | 85.1° | 94.8° |
| PA | O5' | C5' | C4' | 174.2° | 180.0° |
| O5' | PA | O3A | CB | 61.1° | 175.0° |
| O5' | PA | O1A | H1 | 121.0° | 60.0° |
| PA | O5' | C5' | H3 | 65.4° | 59.9° |
| PA | O5' | C5' | H4 | 53.9° | 60.0° |
| O3A | PA | O5' | C5' | 102.5° | 175.0° |
| PA | O3A | CB | O2B | 42.3° | 0.1° |
| PA | O3A | CB | O1B | 137.9° | 180.0° |
| O3A | PA | O1A | H1 | 119.1° | 60.0° |
| C1' | O4' | C4' | C5' | 131.4° | 159.3° |
| C1' | O4' | C4' | C3' | 9.0° | 40.4° |
| C1' | O4' | C4' | H5 | 108.5° | 78.6° |
| O4' | C1' | C2' | H8 | 83.3° | 94.8° |
| O5' | C5' | C4' | H3 | 120.3° | 120.1° |
| O5' | C5' | C4' | H4 | 120.3° | 120.0° |
| O5' | C5' | C4' | O4' | 56.9° | 68.0° |
| O5' | C5' | C4' | C3' | 175.9° | 176.5° |
| O5' | C5' | H3 | H4 | 119.0° | 119.9° |
| O5' | C5' | C4' | H5 | 63.9° | 54.2° |
| C5' | C4' | O4' | C3' | 122.5° | 118.9° |
| C5' | C4' | O4' | H5 | 120.0° | 122.2° |
| C5' | C4' | C3' | H5 | 120.2° | 122.3° |
| C5' | C4' | C3' | O3' | 131.8° | 98.6° |
| C4' | C5' | H3 | H4 | 119.0° | 120.0° |
| C5' | C4' | C3' | H6 | 8.6° | 24.0° |
| O4' | C4' | C3' | H5 | 118.4° | 118.9° |
| O4' | C4' | C3' | O3' | 106.7° | 142.6° |
| O4' | C4' | C5' | H3 | 63.5° | 52.1° |
| O4' | C4' | C5' | H4 | 177.2° | 172.1° |
| O4' | C4' | C3' | H6 | 130.1° | 94.9° |
| C4' | O4' | C1' | H10 | 90.4° | 78.5° |
| C4' | C3' | O3' | H6 | 122.4° | 122.6° |
| C3' | C4' | C5' | H3 | 55.6° | 63.4° |
| C3' | C4' | C5' | H4 | 63.8° | 56.6° |
| C4' | C3' | O3' | H7 | 64.0° | 180.0° |
| C4' | C3' | C2' | H8 | 89.1° | 118.6° |
| O3' | C3' | C4' | H5 | 11.7° | 23.7° |
| O3' | C3' | C2' | H8 | 151.0° | 122.7° |
| O3A | CB | O2B | O1B | 179.7° | 179.9° |
| O3A | CB | O1B | H2 | 179.7° | 180.0° |
| O2B | CB | O1B | H2 | 0.0° | 0.1° |
| H3 | C5' | C4' | H5 | 175.7° | 174.3° |
| H4 | C5' | C4' | H5 | 56.4° | 65.7° |
| H5 | C4' | C3' | H6 | 111.6° | 146.2° |
| H6 | C3' | O3' | H7 | 58.5° | 57.4° |
| H6 | C3' | C2' | H8 | 28.8° | 0.1° |
| H8 | C2' | O2' | H9 | 57.7° | 57.4° |
| H8 | C2' | C1' | H10 | 159.0° | 146.5° |
