9WJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C7 | N4 | sing | 1.35Å | 1.32Å | |
| C7 | O7 | doub | 1.21Å | 1.22Å | |
| N4 | C4 | sing | 1.47Å | 1.44Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | O5 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| O5 | C1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H4A | sing | 1.09Å | 1.10Å | |
| C8 | H5A | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | N4 | 116.1° | 120.0° |
| C8 | C7 | O7 | 123.2° | 120.0° |
| C7 | C8 | H4A | 109.5° | 109.5° |
| C7 | C8 | H5A | 109.5° | 109.5° |
| C7 | C8 | H6 | 109.5° | 109.4° |
| C6 | C5 | C4 | 113.6° | 109.5° |
| C6 | C5 | O5 | 111.1° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| C5 | C6 | H9 | 109.5° | 109.4° |
| C6 | C5 | H5 | 107.0° | 109.5° |
| N4 | C7 | O7 | 120.7° | 120.1° |
| C7 | N4 | C4 | 118.1° | 120.0° |
| C7 | N4 | H14 | 121.0° | 120.0° |
| N4 | C4 | C5 | 108.2° | 109.6° |
| N4 | C4 | C3 | 109.9° | 109.5° |
| N4 | C4 | H4 | 108.7° | 109.5° |
| C4 | N4 | H14 | 120.9° | 120.0° |
| C4 | C5 | O5 | 109.7° | 109.4° |
| C5 | C4 | C3 | 114.9° | 109.2° |
| C5 | C4 | H4 | 107.5° | 109.5° |
| C4 | C5 | H5 | 106.9° | 109.5° |
| C5 | O5 | C1 | 101.7° | 114.1° |
| O5 | C5 | H5 | 108.3° | 109.5° |
| C4 | C3 | C2 | 108.2° | 109.0° |
| C4 | C3 | O3 | 111.8° | 109.5° |
| C4 | C3 | H3 | 109.0° | 109.6° |
| C3 | C4 | H4 | 107.5° | 109.5° |
| O5 | C1 | C2 | 105.2° | 109.4° |
| O5 | C1 | O1 | 114.0° | 109.5° |
| O5 | C1 | H1 | 109.6° | 109.5° |
| C1 | C2 | C3 | 101.1° | 109.2° |
| C1 | C2 | O2 | 114.8° | 109.5° |
| C2 | C1 | O1 | 109.8° | 109.5° |
| C2 | C1 | H1 | 108.3° | 109.5° |
| C1 | C2 | H2 | 111.2° | 109.5° |
| C2 | C3 | O3 | 108.0° | 109.6° |
| C3 | C2 | O2 | 104.7° | 109.5° |
| C2 | C3 | H3 | 109.4° | 109.6° |
| C3 | C2 | H2 | 111.6° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O3 | C3 | H3 | 110.5° | 109.5° |
| O2 | C2 | H2 | 112.7° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O1 | C1 | H1 | 109.6° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| H4A | C8 | H5A | 109.4° | 109.5° |
| H4A | C8 | H6 | 109.5° | 109.5° |
| H5A | C8 | H6 | 109.5° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H9 | 109.5° | 109.5° |
| H62 | C6 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | N4 | O7 | 179.7° | 179.9° |
| C8 | C7 | N4 | C4 | 177.1° | 180.0° |
| C7 | C8 | H4A | H5A | 120.0° | 120.0° |
| C7 | C8 | H4A | H6 | 120.0° | 120.0° |
| C7 | C8 | H5A | H6 | 120.0° | 120.0° |
| C8 | C7 | N4 | H14 | 2.9° | 0.0° |
| C6 | C5 | C4 | N4 | 64.4° | 62.5° |
| C6 | C5 | C4 | O5 | 125.0° | 120.0° |
| C6 | C5 | C4 | H5 | 117.8° | 120.0° |
| C6 | C5 | O5 | H5 | 117.2° | 120.0° |
| C6 | C5 | C4 | C3 | 172.4° | 177.6° |
| C6 | C5 | O5 | C1 | 170.5° | 178.8° |
| C6 | C5 | C4 | H4 | 52.8° | 57.7° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H9 | 120.0° | 120.0° |
| C5 | C6 | H62 | H9 | 120.0° | 120.0° |
| C7 | N4 | C4 | H14 | 180.0° | 179.9° |
| C7 | N4 | C4 | C5 | 103.4° | 85.3° |
| C7 | N4 | C4 | C3 | 130.3° | 155.0° |
| C7 | N4 | C4 | H4 | 13.0° | 34.9° |
| N4 | C7 | C8 | H4A | 179.7° | 0.0° |
| N4 | C7 | C8 | H5A | 60.3° | 120.1° |
| N4 | C7 | C8 | H6 | 59.7° | 120.0° |
| O7 | C7 | N4 | C4 | 2.6° | 0.1° |
| O7 | C7 | C8 | H4A | 0.0° | 180.0° |
| O7 | C7 | C8 | H5A | 120.0° | 60.0° |
| O7 | C7 | C8 | H6 | 120.0° | 60.0° |
| O7 | C7 | N4 | H14 | 177.4° | 180.0° |
| N4 | C4 | C5 | C3 | 123.2° | 119.9° |
| N4 | C4 | C5 | H4 | 117.2° | 120.2° |
| N4 | C4 | C5 | O5 | 170.6° | 177.5° |
| N4 | C4 | C3 | H4 | 118.1° | 120.1° |
| N4 | C4 | C3 | C2 | 167.4° | 176.9° |
| N4 | C4 | C3 | O3 | 73.9° | 63.2° |
| N4 | C4 | C3 | H3 | 48.6° | 57.0° |
| N4 | C4 | C5 | H5 | 53.4° | 57.5° |
| C4 | C5 | O5 | H5 | 116.4° | 120.0° |
| C5 | C4 | C3 | H4 | 119.6° | 119.9° |
| C4 | C5 | O5 | C1 | 63.1° | 61.2° |
| C5 | C4 | C3 | C2 | 45.0° | 57.0° |
| C5 | C4 | C3 | O3 | 163.8° | 176.9° |
| C5 | C4 | C3 | H3 | 73.8° | 63.0° |
| C4 | C5 | C6 | H61 | 180.0° | 60.0° |
| C4 | C5 | C6 | H62 | 60.0° | 180.0° |
| C4 | C5 | C6 | H9 | 60.0° | 60.0° |
| C5 | C4 | N4 | H14 | 76.6° | 94.7° |
| O5 | C5 | C4 | C3 | 47.4° | 57.6° |
| C5 | O5 | C1 | C2 | 83.7° | 61.2° |
| C5 | O5 | C1 | O1 | 155.9° | 178.9° |
| O5 | C5 | C4 | H4 | 72.2° | 62.3° |
| O5 | C5 | C6 | H61 | 55.7° | 60.0° |
| O5 | C5 | C6 | H62 | 175.7° | 60.1° |
| O5 | C5 | C6 | H9 | 64.3° | 180.0° |
| C5 | O5 | C1 | H1 | 32.5° | 58.8° |
| C4 | C3 | C2 | C1 | 57.0° | 57.0° |
| C4 | C3 | C2 | O3 | 121.1° | 119.9° |
| C4 | C3 | C2 | H3 | 118.6° | 120.0° |
| C4 | C3 | O3 | H3 | 121.6° | 120.2° |
| C4 | C3 | C2 | O2 | 62.5° | 62.9° |
| C4 | C3 | O3 | HO3 | 180.0° | 179.6° |
| C3 | C4 | C5 | H5 | 69.8° | 62.4° |
| C4 | C3 | C2 | H2 | 175.3° | 176.9° |
| C3 | C4 | N4 | H14 | 49.6° | 25.0° |
| O5 | C1 | C2 | O1 | 123.2° | 120.0° |
| O5 | C1 | C2 | H1 | 117.1° | 120.0° |
| O5 | C1 | C2 | C3 | 80.9° | 57.6° |
| O5 | C1 | C2 | O2 | 31.1° | 62.3° |
| O5 | C1 | O1 | H1 | 123.3° | 120.0° |
| C1 | O5 | C5 | H5 | 53.2° | 58.8° |
| O5 | C1 | C2 | H2 | 160.5° | 177.5° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
| C1 | C2 | C3 | O2 | 119.5° | 119.9° |
| C1 | C2 | C3 | H2 | 118.3° | 119.9° |
| C1 | C2 | C3 | O3 | 178.2° | 176.8° |
| C1 | C2 | O2 | H2 | 128.6° | 120.2° |
| C2 | C1 | O1 | H1 | 118.8° | 120.0° |
| C1 | C2 | C3 | H3 | 61.6° | 63.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.3° |
| C2 | C1 | O1 | HO1 | 62.2° | 179.9° |
| C2 | C3 | O3 | H3 | 119.6° | 120.2° |
| C3 | C2 | O2 | H2 | 121.5° | 120.1° |
| C3 | C2 | C1 | O1 | 155.9° | 177.6° |
| C2 | C3 | O3 | HO3 | 61.1° | 60.0° |
| C2 | C3 | C4 | H4 | 74.5° | 62.9° |
| C3 | C2 | C1 | H1 | 36.2° | 62.4° |
| C3 | C2 | O2 | HO2 | 70.1° | 180.0° |
| O3 | C3 | C2 | O2 | 58.6° | 56.9° |
| O3 | C3 | C4 | H4 | 44.2° | 57.0° |
| O3 | C3 | C2 | H2 | 63.6° | 63.3° |
| O2 | C2 | C1 | O1 | 92.1° | 57.7° |
| O2 | C2 | C3 | H3 | 178.9° | 177.1° |
| O2 | C2 | C1 | H1 | 148.2° | 177.7° |
| O1 | C1 | C2 | H2 | 37.3° | 62.5° |
| HO3 | O3 | C3 | H3 | 58.4° | 60.2° |
| H3 | C3 | C4 | H4 | 166.6° | 177.1° |
| H3 | C3 | C2 | H2 | 56.7° | 56.9° |
| H4 | C4 | C5 | H5 | 170.6° | 177.7° |
| H4 | C4 | N4 | H14 | 167.0° | 145.1° |
| H4A | C8 | H5A | H6 | 120.0° | 120.0° |
| H61 | C6 | H62 | H9 | 120.0° | 120.0° |
| H61 | C6 | C5 | H5 | 62.3° | 180.0° |
| H62 | C6 | C5 | H5 | 57.8° | 60.0° |
| H9 | C6 | C5 | H5 | 177.8° | 60.0° |
| H1 | C1 | C2 | H2 | 82.4° | 57.5° |
| H1 | C1 | O1 | HO1 | 56.7° | 60.1° |
| H2 | C2 | O2 | HO2 | 51.4° | 59.9° |
