KAK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | doub | 1.22Å | 1.25Å | |
| N1 | C6 | sing | 1.34Å | 1.34Å | |
| N1 | C2 | doub | 1.32Å | 1.35Å | |
| C6 | C5 | sing | 1.47Å | 1.48Å | |
| N2 | C2 | sing | 1.37Å | 1.36Å | |
| C2 | N3 | sing | 1.36Å | 1.36Å | |
| C5 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.47Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.35Å | |
| C4 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| N9 | C1' | sing | 1.47Å | 1.46Å | |
| OP2 | P | doub | 1.48Å | 1.83Å | |
| C1' | C2' | sing | 1.54Å | 1.52Å | |
| C1' | O4' | sing | 1.44Å | 1.42Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | C3' | sing | 1.55Å | 1.51Å | |
| O4' | C4' | sing | 1.44Å | 1.42Å | |
| P | O5' | sing | 1.61Å | 1.74Å | |
| P | OP1 | sing | 1.61Å | 1.83Å | |
| C5' | C4' | sing | 1.53Å | 1.52Å | |
| C5' | O5' | sing | 1.43Å | 1.43Å | |
| C3' | C4' | sing | 1.55Å | 1.52Å | |
| P | O2 | sing | 1.61Å | 1.60Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| OP1 | H3 | sing | 0.97Å | 0.95Å | |
| C5' | H4 | sing | 1.09Å | 1.10Å | |
| C5' | H5 | sing | 1.09Å | 1.10Å | |
| C4' | H6 | sing | 1.09Å | 1.10Å | |
| C3' | H7 | sing | 1.09Å | 1.10Å | |
| C2' | H8 | sing | 1.09Å | 1.10Å | |
| O2' | H9 | sing | 0.97Å | 0.95Å | |
| C1' | H10 | sing | 1.09Å | 1.10Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| O2 | H14 | sing | 0.97Å | 0.95Å | |
| C3' | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C6 | N1 | 121.0° | 120.7° |
| O6 | C6 | C5 | 121.0° | 120.7° |
| C6 | N1 | C2 | 122.3° | 121.4° |
| N1 | C6 | C5 | 118.0° | 118.6° |
| N1 | C2 | N2 | 118.6° | 118.7° |
| N1 | C2 | N3 | 122.9° | 122.5° |
| C6 | C5 | N7 | 136.1° | 134.5° |
| C6 | C5 | C4 | 117.2° | 118.1° |
| N2 | C2 | N3 | 118.6° | 118.7° |
| C2 | N2 | H11 | 120.0° | 120.0° |
| C2 | N2 | H12 | 120.0° | 120.0° |
| C2 | N3 | C4 | 121.0° | 120.5° |
| C2 | N3 | H1 | 119.5° | 119.7° |
| N7 | C5 | C4 | 106.6° | 107.4° |
| C5 | N7 | C8 | 107.4° | 109.1° |
| C5 | C4 | N3 | 118.6° | 118.9° |
| C5 | C4 | N9 | 106.3° | 106.4° |
| N7 | C8 | N9 | 111.2° | 109.6° |
| N7 | C8 | H2 | 124.4° | 125.2° |
| N3 | C4 | N9 | 135.1° | 134.7° |
| C4 | N3 | H1 | 119.5° | 119.8° |
| C4 | N9 | C8 | 108.4° | 107.5° |
| C4 | N9 | C1' | 125.8° | 126.3° |
| C8 | N9 | C1' | 125.7° | 126.2° |
| N9 | C8 | H2 | 124.4° | 125.2° |
| N9 | C1' | C2' | 110.0° | 109.9° |
| N9 | C1' | O4' | 109.4° | 109.9° |
| N9 | C1' | H10 | 109.4° | 110.0° |
| OP2 | P | O5' | 113.3° | 109.5° |
| OP2 | P | OP1 | 113.0° | 109.5° |
| OP2 | P | O2 | 107.1° | 109.5° |
| C2' | C1' | O4' | 109.3° | 107.3° |
| C1' | C2' | O2' | 110.1° | 110.4° |
| C1' | C2' | C3' | 105.7° | 104.2° |
| C1' | C2' | H8 | 109.8° | 110.7° |
| C2' | C1' | H10 | 108.7° | 109.9° |
| C1' | O4' | C4' | 109.9° | 106.9° |
| O4' | C1' | H10 | 110.0° | 109.9° |
| O2' | C2' | C3' | 110.1° | 110.5° |
| O2' | C2' | H8 | 111.1° | 110.5° |
| C2' | O2' | H9 | 109.5° | 114.0° |
| C2' | C3' | C4' | 105.3° | 102.1° |
| C2' | C3' | H7 | 110.5° | 110.9° |
| C3' | C2' | H8 | 109.9° | 110.5° |
| C2' | C3' | H13 | 110.5° | 110.9° |
| O4' | C4' | C5' | 109.4° | 110.6° |
| O4' | C4' | C3' | 109.2° | 103.7° |
| O4' | C4' | H6 | 110.7° | 110.6° |
| O5' | P | OP1 | 113.3° | 109.5° |
| P | O5' | C5' | 119.8° | 123.0° |
| O5' | P | O2 | 102.1° | 109.5° |
| OP1 | P | O2 | 107.1° | 109.5° |
| P | OP1 | H3 | 109.5° | 114.0° |
| C4' | C5' | O5' | 109.7° | 109.4° |
| C5' | C4' | C3' | 108.9° | 110.6° |
| C4' | C5' | H4 | 109.4° | 109.5° |
| C4' | C5' | H5 | 109.4° | 109.5° |
| C5' | C4' | H6 | 109.3° | 110.5° |
| O5' | C5' | H4 | 109.4° | 109.4° |
| O5' | C5' | H5 | 109.4° | 109.5° |
| C3' | C4' | H6 | 109.3° | 110.7° |
| C4' | C3' | H7 | 110.5° | 110.9° |
| C4' | C3' | H13 | 110.5° | 110.9° |
| P | O2 | H14 | 109.5° | 114.0° |
| H4 | C5' | H5 | 109.5° | 109.5° |
| H7 | C3' | H13 | 109.5° | 110.9° |
| H11 | N2 | H12 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | N1 | C5 | 180.0° | 180.0° |
| O6 | C6 | N1 | C2 | 180.0° | 180.0° |
| O6 | C6 | C5 | N7 | 0.1° | 0.0° |
| O6 | C6 | C5 | C4 | 180.0° | 180.0° |
| C6 | N1 | C2 | N2 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| N1 | C6 | C5 | N7 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| N1 | C2 | N2 | N3 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.0° |
| N1 | C2 | N3 | H1 | 180.0° | 180.0° |
| N1 | C2 | N2 | H11 | 0.0° | 0.0° |
| N1 | C2 | N2 | H12 | 180.0° | 180.0° |
| C6 | C5 | N7 | C4 | 179.9° | 180.0° |
| C6 | C5 | N7 | C8 | 179.9° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C6 | C5 | C4 | N9 | 180.0° | 180.0° |
| N2 | C2 | N3 | C4 | 180.0° | 180.0° |
| N2 | C2 | N3 | H1 | 0.0° | 0.0° |
| C2 | N2 | H11 | H12 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.0° |
| C2 | N3 | C4 | H1 | 180.0° | 180.0° |
| C2 | N3 | C4 | N9 | 180.0° | 180.0° |
| N3 | C2 | N2 | H11 | 180.0° | 180.0° |
| N3 | C2 | N2 | H12 | 0.0° | 0.0° |
| N7 | C5 | C4 | N3 | 180.0° | 180.0° |
| N7 | C5 | C4 | N9 | 0.0° | 0.1° |
| C5 | N7 | C8 | N9 | 0.0° | 0.0° |
| C5 | N7 | C8 | H2 | 180.0° | 180.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.0° |
| C5 | C4 | N3 | N9 | 180.0° | 179.9° |
| C5 | C4 | N9 | C8 | 0.0° | 0.0° |
| C5 | C4 | N9 | C1' | 180.0° | 180.0° |
| C5 | C4 | N3 | H1 | 180.0° | 180.0° |
| N7 | C8 | N9 | C4 | 0.0° | 0.0° |
| N7 | C8 | N9 | H2 | 180.0° | 180.0° |
| N7 | C8 | N9 | C1' | 180.0° | 180.0° |
| N3 | C4 | N9 | C8 | 180.0° | 180.0° |
| N3 | C4 | N9 | C1' | 0.0° | 0.1° |
| C4 | N9 | C8 | C1' | 180.0° | 180.0° |
| C4 | N9 | C1' | C2' | 83.4° | 85.0° |
| C4 | N9 | C1' | O4' | 156.5° | 157.1° |
| N9 | C4 | N3 | H1 | 0.0° | 0.1° |
| C4 | N9 | C8 | H2 | 180.0° | 180.0° |
| C4 | N9 | C1' | H10 | 35.9° | 36.0° |
| C8 | N9 | C1' | C2' | 96.5° | 95.0° |
| C8 | N9 | C1' | O4' | 23.5° | 22.8° |
| C8 | N9 | C1' | H10 | 144.2° | 143.9° |
| N9 | C1' | C2' | O4' | 120.2° | 119.5° |
| N9 | C1' | C2' | H10 | 119.8° | 121.1° |
| N9 | C1' | O4' | H10 | 120.2° | 121.1° |
| N9 | C1' | C2' | O2' | 120.6° | 119.9° |
| N9 | C1' | C2' | C3' | 120.5° | 121.5° |
| N9 | C1' | O4' | C4' | 115.8° | 145.9° |
| C1' | N9 | C8 | H2 | 0.0° | 0.0° |
| N9 | C1' | C2' | H8 | 2.1° | 2.8° |
| OP2 | P | O5' | OP1 | 130.4° | 120.0° |
| OP2 | P | O5' | O2 | 114.8° | 120.0° |
| OP2 | P | OP1 | O2 | 117.7° | 120.0° |
| OP2 | P | O5' | C5' | 11.8° | 55.0° |
| OP2 | P | OP1 | H3 | 180.0° | 60.0° |
| OP2 | P | O2 | H14 | 0.0° | 179.9° |
| C2' | C1' | O4' | H10 | 119.2° | 119.4° |
| C1' | C2' | O2' | C3' | 116.1° | 114.7° |
| C1' | C2' | O2' | H8 | 121.9° | 122.7° |
| C1' | C2' | C3' | H8 | 118.4° | 118.9° |
| C2' | C1' | O4' | C4' | 4.7° | 26.4° |
| C1' | C2' | C3' | C4' | 4.9° | 20.8° |
| C1' | C2' | C3' | H7 | 114.5° | 97.4° |
| C1' | C2' | O2' | H9 | 180.0° | 176.2° |
| C1' | C2' | C3' | H13 | 124.2° | 139.0° |
| O4' | C1' | C2' | O2' | 119.3° | 120.6° |
| O4' | C1' | C2' | C3' | 0.4° | 2.0° |
| C1' | O4' | C4' | C5' | 111.1° | 158.5° |
| C1' | O4' | C4' | C3' | 8.0° | 40.0° |
| C1' | O4' | C4' | H6 | 128.3° | 78.7° |
| O4' | C1' | C2' | H8 | 118.1° | 116.7° |
| O2' | C2' | C3' | H8 | 122.7° | 122.5° |
| O2' | C2' | C3' | C4' | 123.8° | 97.8° |
| O2' | C2' | C3' | H7 | 4.4° | 144.0° |
| O2' | C2' | C1' | H10 | 0.8° | 1.2° |
| O2' | C2' | C3' | H13 | 116.9° | 20.4° |
| C2' | C3' | C4' | O4' | 7.9° | 37.0° |
| C2' | C3' | C4' | C5' | 111.5° | 155.5° |
| C2' | C3' | C4' | H7 | 119.3° | 118.2° |
| C2' | C3' | C4' | H13 | 119.3° | 118.2° |
| C2' | C3' | C4' | H6 | 129.2° | 81.6° |
| C2' | C3' | H7 | H13 | 121.9° | 123.7° |
| C3' | C2' | O2' | H9 | 63.9° | 61.5° |
| C3' | C2' | C1' | H10 | 119.7° | 117.4° |
| O4' | C4' | C5' | C3' | 119.3° | 114.3° |
| O4' | C4' | C5' | H6 | 121.4° | 122.8° |
| O4' | C4' | C5' | O5' | 77.8° | 68.6° |
| O4' | C4' | C3' | H6 | 121.3° | 118.6° |
| O4' | C4' | C5' | H4 | 162.1° | 51.4° |
| O4' | C4' | C5' | H5 | 42.2° | 171.4° |
| O4' | C4' | C3' | H7 | 111.4° | 81.2° |
| C4' | O4' | C1' | H10 | 124.0° | 93.0° |
| O4' | C4' | C3' | H13 | 127.2° | 155.2° |
| O5' | P | OP1 | O2 | 111.7° | 120.0° |
| P | O5' | C5' | C4' | 145.0° | 180.0° |
| O5' | P | OP1 | H3 | 49.5° | 180.0° |
| P | O5' | C5' | H4 | 95.0° | 60.0° |
| P | O5' | C5' | H5 | 25.0° | 60.0° |
| O5' | P | O2 | H14 | 119.2° | 59.9° |
| OP1 | P | O5' | C5' | 118.6° | 175.0° |
| OP1 | P | O2 | H14 | 121.5° | 60.1° |
| C4' | C5' | O5' | H4 | 120.0° | 120.0° |
| C4' | C5' | O5' | H5 | 120.0° | 120.0° |
| C5' | C4' | C3' | H6 | 119.3° | 122.8° |
| C4' | C5' | H4 | H5 | 119.9° | 120.0° |
| C5' | C4' | C3' | H7 | 129.1° | 37.4° |
| C5' | C4' | C3' | H13 | 7.8° | 86.3° |
| O5' | C5' | C4' | C3' | 162.9° | 177.2° |
| C5' | O5' | P | O2 | 126.6° | 65.0° |
| O5' | C5' | H4 | H5 | 119.9° | 120.0° |
| O5' | C5' | C4' | H6 | 43.5° | 54.3° |
| C3' | C4' | C5' | H4 | 42.9° | 62.9° |
| C3' | C4' | C5' | H5 | 77.1° | 57.2° |
| C4' | C3' | H7 | H13 | 121.9° | 123.7° |
| C4' | C3' | C2' | H8 | 113.5° | 139.7° |
| O2 | P | OP1 | H3 | 62.3° | 60.0° |
| H4 | C5' | C4' | H6 | 76.5° | 174.2° |
| H5 | C5' | C4' | H6 | 163.5° | 65.7° |
| H6 | C4' | C3' | H7 | 9.8° | 160.2° |
| H6 | C4' | C3' | H13 | 111.5° | 36.5° |
| H7 | C3' | C2' | H8 | 127.1° | 21.5° |
| H8 | C2' | O2' | H9 | 58.1° | 61.1° |
| H8 | C2' | C1' | H10 | 121.9° | 123.9° |
| H8 | C2' | C3' | H13 | 5.8° | 102.2° |
