KIF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.59Å | |
| C4 | C5 | sing | 1.54Å | 1.57Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.58Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.57Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | N9 | sing | 1.46Å | 1.47Å | |
| C1 | N | sing | 1.47Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.12Å | |
| N9 | C8 | sing | 1.35Å | 1.36Å | |
| N9 | H9 | sing | 0.97Å | 1.02Å | |
| C8 | O8 | doub | 1.21Å | 1.22Å | |
| C8 | C7 | sing | 1.49Å | 1.49Å | |
| C7 | O7 | doub | 1.21Å | 1.22Å | |
| C7 | N | sing | 1.35Å | 1.31Å | |
| N | C5 | sing | 1.47Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.56Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| C6 | O6 | sing | 1.43Å | 1.44Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C3 | 106.1° | 109.5° |
| O4 | C4 | C5 | 104.5° | 109.5° |
| O4 | C4 | H4 | 116.0° | 109.4° |
| C4 | O4 | HO4 | 106.1° | 106.8° |
| C3 | C4 | C5 | 113.0° | 109.6° |
| C3 | C4 | H4 | 107.8° | 109.5° |
| C4 | C3 | O3 | 114.2° | 109.3° |
| C4 | C3 | C2 | 110.2° | 110.3° |
| C4 | C3 | H3 | 105.2° | 109.3° |
| C5 | C4 | H4 | 109.4° | 109.4° |
| C4 | C5 | N | 103.7° | 107.5° |
| C4 | C5 | C6 | 113.2° | 109.9° |
| C4 | C5 | H5 | 112.7° | 109.8° |
| O3 | C3 | C2 | 108.0° | 109.2° |
| O3 | C3 | H3 | 107.5° | 109.3° |
| C3 | O3 | HO3 | 114.3° | 106.7° |
| C2 | C3 | H3 | 111.8° | 109.3° |
| C3 | C2 | O2 | 110.0° | 109.6° |
| C3 | C2 | C1 | 108.4° | 108.7° |
| C3 | C2 | H2 | 110.3° | 109.6° |
| O2 | C2 | C1 | 111.1° | 109.7° |
| O2 | C2 | H2 | 107.7° | 109.6° |
| C2 | O2 | HO2 | 110.0° | 106.8° |
| C1 | C2 | H2 | 109.3° | 109.6° |
| C2 | C1 | N9 | 110.4° | 111.1° |
| C2 | C1 | N | 104.4° | 107.8° |
| C2 | C1 | H1 | 111.0° | 110.3° |
| N9 | C1 | N | 105.9° | 107.1° |
| N9 | C1 | H1 | 109.7° | 110.3° |
| C1 | N9 | C8 | 102.8° | 107.6° |
| C1 | N9 | H9 | 131.5° | 126.2° |
| N | C1 | H1 | 115.2° | 110.3° |
| C1 | N | C7 | 108.4° | 107.1° |
| C1 | N | C5 | 117.2° | 123.4° |
| C8 | N9 | H9 | 125.7° | 126.2° |
| N9 | C8 | O8 | 124.7° | 125.6° |
| N9 | C8 | C7 | 110.4° | 108.8° |
| O8 | C8 | C7 | 124.9° | 125.6° |
| C8 | C7 | O7 | 126.5° | 125.8° |
| C8 | C7 | N | 105.6° | 108.8° |
| O7 | C7 | N | 127.9° | 125.5° |
| C7 | N | C5 | 123.1° | 129.5° |
| N | C5 | C6 | 114.1° | 109.9° |
| N | C5 | H5 | 111.7° | 109.9° |
| C6 | C5 | H5 | 101.8° | 109.8° |
| C5 | C6 | O6 | 142.5° | 109.5° |
| C5 | C6 | H61 | 101.1° | 109.4° |
| C5 | C6 | H62 | 101.1° | 109.4° |
| O6 | C6 | H61 | 101.1° | 109.5° |
| O6 | C6 | H62 | 101.1° | 109.5° |
| C6 | O6 | HO6 | 142.5° | 106.8° |
| H61 | C6 | H62 | 106.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | C5 | 114.0° | 120.1° |
| O4 | C4 | C3 | H4 | 124.9° | 120.0° |
| O4 | C4 | C5 | H4 | 124.8° | 119.9° |
| O4 | C4 | C3 | O3 | 176.5° | 177.4° |
| O4 | C4 | C3 | C2 | 61.8° | 57.3° |
| O4 | C4 | C3 | H3 | 58.8° | 62.9° |
| O4 | C4 | C5 | N | 64.2° | 68.8° |
| O4 | C4 | C5 | C6 | 171.6° | 171.6° |
| O4 | C4 | C5 | H5 | 56.7° | 50.7° |
| C3 | C4 | C5 | H4 | 120.2° | 120.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 59.9° |
| C4 | C3 | O3 | C2 | 122.9° | 120.8° |
| C4 | C3 | O3 | H3 | 116.3° | 119.6° |
| C4 | C3 | C2 | H3 | 116.6° | 120.2° |
| C4 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C4 | C3 | C2 | O2 | 177.4° | 176.8° |
| C4 | C3 | C2 | C1 | 55.8° | 63.2° |
| C4 | C3 | C2 | H2 | 63.9° | 56.5° |
| C3 | C4 | C5 | N | 50.7° | 51.3° |
| C3 | C4 | C5 | C6 | 73.5° | 68.3° |
| C3 | C4 | C5 | H5 | 171.7° | 170.8° |
| C5 | C4 | O4 | HO4 | 60.3° | 180.0° |
| C5 | C4 | C3 | O3 | 69.5° | 57.3° |
| C5 | C4 | C3 | C2 | 52.1° | 62.8° |
| C5 | C4 | C3 | H3 | 172.8° | 177.0° |
| C4 | C5 | N | C1 | 65.0° | 49.4° |
| C4 | C5 | N | C7 | 155.7° | 128.9° |
| C4 | C5 | N | C6 | 123.5° | 119.5° |
| C4 | C5 | N | H5 | 121.6° | 119.5° |
| C4 | C5 | C6 | H5 | 121.2° | 120.9° |
| C4 | C5 | C6 | O6 | 166.0° | 173.6° |
| C4 | C5 | C6 | H61 | 68.7° | 66.4° |
| C4 | C5 | C6 | H62 | 40.7° | 53.6° |
| H4 | C4 | O4 | HO4 | 60.2° | 60.1° |
| H4 | C4 | C3 | O3 | 51.6° | 62.6° |
| H4 | C4 | C3 | C2 | 173.3° | 177.2° |
| H4 | C4 | C3 | H3 | 66.1° | 57.0° |
| H4 | C4 | C5 | N | 170.9° | 171.3° |
| H4 | C4 | C5 | C6 | 46.8° | 51.7° |
| H4 | C4 | C5 | H5 | 68.1° | 69.2° |
| O3 | C3 | C2 | H3 | 118.1° | 119.6° |
| O3 | C3 | C2 | O2 | 52.1° | 63.0° |
| O3 | C3 | C2 | C1 | 69.5° | 57.0° |
| O3 | C3 | C2 | H2 | 170.8° | 176.7° |
| C2 | C3 | O3 | HO3 | 57.1° | 59.2° |
| C3 | C2 | O2 | C1 | 120.0° | 119.3° |
| C3 | C2 | O2 | H2 | 120.3° | 120.3° |
| C3 | C2 | C1 | H2 | 120.3° | 119.8° |
| C3 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C3 | C2 | C1 | N9 | 175.7° | 169.5° |
| C3 | C2 | C1 | N | 62.4° | 52.5° |
| C3 | C2 | C1 | H1 | 62.4° | 68.0° |
| H3 | C3 | O3 | HO3 | 63.7° | 60.4° |
| H3 | C3 | C2 | O2 | 66.0° | 56.6° |
| H3 | C3 | C2 | C1 | 172.4° | 176.6° |
| H3 | C3 | C2 | H2 | 52.7° | 63.7° |
| O2 | C2 | C1 | H2 | 118.7° | 120.4° |
| O2 | C2 | C1 | N9 | 63.3° | 70.7° |
| O2 | C2 | C1 | N | 176.6° | 172.3° |
| O2 | C2 | C1 | H1 | 58.6° | 51.9° |
| C1 | C2 | O2 | HO2 | 60.0° | 179.4° |
| C2 | C1 | N9 | N | 112.4° | 117.4° |
| C2 | C1 | N9 | H1 | 122.6° | 122.6° |
| C2 | C1 | N | H1 | 122.0° | 120.5° |
| C2 | C1 | N9 | C8 | 136.5° | 124.5° |
| C2 | C1 | N9 | H9 | 43.5° | 55.6° |
| C2 | C1 | N | C7 | 143.4° | 128.2° |
| C2 | C1 | N | C5 | 71.7° | 50.4° |
| H2 | C2 | O2 | HO2 | 59.7° | 60.3° |
| H2 | C2 | C1 | N9 | 55.4° | 49.7° |
| H2 | C2 | C1 | N | 58.0° | 67.3° |
| H2 | C2 | C1 | H1 | 177.3° | 172.3° |
| N9 | C1 | N | H1 | 121.4° | 120.0° |
| C1 | N9 | C8 | H9 | 180.0° | 179.9° |
| C1 | N9 | C8 | O8 | 166.1° | 177.0° |
| C1 | N9 | C8 | C7 | 13.8° | 3.0° |
| N9 | C1 | N | C7 | 26.9° | 8.7° |
| N9 | C1 | N | C5 | 171.7° | 169.9° |
| N | C1 | N9 | C8 | 24.1° | 7.1° |
| N | C1 | N9 | H9 | 156.0° | 173.0° |
| C1 | N | C7 | C8 | 17.8° | 6.9° |
| C1 | N | C7 | O7 | 164.8° | 172.7° |
| C1 | N | C7 | C5 | 142.4° | 178.5° |
| C1 | N | C5 | C6 | 58.6° | 70.1° |
| C1 | N | C5 | H5 | 173.4° | 168.9° |
| H1 | C1 | N9 | C8 | 100.9° | 112.9° |
| H1 | C1 | N9 | H9 | 79.1° | 67.0° |
| H1 | C1 | N | C7 | 94.6° | 111.3° |
| H1 | C1 | N | C5 | 50.3° | 70.1° |
| N9 | C8 | O8 | C7 | 179.9° | 180.0° |
| N9 | C8 | C7 | O7 | 179.5° | 177.0° |
| N9 | C8 | C7 | N | 2.0° | 2.6° |
| H9 | N9 | C8 | O8 | 13.9° | 2.9° |
| H9 | N9 | C8 | C7 | 166.2° | 177.1° |
| O8 | C8 | C7 | O7 | 0.6° | 3.0° |
| O8 | C8 | C7 | N | 178.0° | 177.4° |
| C8 | C7 | O7 | N | 176.9° | 179.5° |
| C8 | C7 | N | C5 | 160.1° | 171.6° |
| O7 | C7 | N | C5 | 22.4° | 8.9° |
| C7 | N | C5 | C6 | 80.8° | 111.6° |
| C7 | N | C5 | H5 | 34.1° | 9.4° |
| N | C5 | C6 | H5 | 120.5° | 121.0° |
| N | C5 | C6 | O6 | 47.7° | 68.4° |
| N | C5 | C6 | H61 | 173.0° | 51.7° |
| N | C5 | C6 | H62 | 77.5° | 171.7° |
| C5 | C6 | O6 | H61 | 125.3° | 120.0° |
| C5 | C6 | O6 | H62 | 125.3° | 119.9° |
| C5 | C6 | H61 | H62 | 105.2° | 120.0° |
| C5 | C6 | O6 | HO6 | 179.9° | 179.9° |
| H5 | C5 | C6 | O6 | 72.8° | 52.6° |
| H5 | C5 | C6 | H61 | 52.5° | 172.6° |
| H5 | C5 | C6 | H62 | 161.9° | 67.3° |
| O6 | C6 | H61 | H62 | 105.2° | 120.1° |
| H61 | C6 | O6 | HO6 | 54.8° | 60.0° |
| H62 | C6 | O6 | HO6 | 54.7° | 60.1° |
