NOK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | O7 | doub | 1.21Å | 1.23Å | |
| C7 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | N5 | sing | 1.47Å | 1.48Å | |
| N5 | C5 | sing | 1.47Å | 1.49Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.09Å | 1.10Å | |
| C8 | H8C3 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | HA | sing | 1.09Å | 1.10Å | |
| C1 | H1C1 | sing | 1.09Å | 1.10Å | |
| C1 | H1C2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N5 | H5 | sing | 1.01Å | 1.00Å | |
| C5 | HB | sing | 1.09Å | 1.10Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O6 | H6 | sing | 0.97Å | 0.95Å | |
| O4 | HC | sing | 0.97Å | 0.95Å | |
| O3 | HD | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | O7 | 119.5° | 120.0° |
| C8 | C7 | N2 | 115.6° | 120.1° |
| C7 | C8 | H8C1 | 109.5° | 109.5° |
| C7 | C8 | H8C2 | 109.5° | 109.4° |
| C7 | C8 | H8C3 | 109.5° | 109.4° |
| O7 | C7 | N2 | 125.0° | 120.0° |
| C7 | N2 | C2 | 122.9° | 120.0° |
| C7 | N2 | H2 | 118.6° | 119.9° |
| N2 | C2 | C1 | 108.4° | 109.5° |
| N2 | C2 | C3 | 112.1° | 109.5° |
| C2 | N2 | H2 | 118.5° | 120.0° |
| N2 | C2 | HA | 108.4° | 109.5° |
| C1 | C2 | C3 | 109.3° | 109.3° |
| C2 | C1 | N5 | 109.3° | 109.5° |
| C1 | C2 | HA | 111.2° | 109.6° |
| C2 | C1 | H1C1 | 109.5° | 109.5° |
| C2 | C1 | H1C2 | 109.6° | 109.5° |
| C2 | C3 | C4 | 110.5° | 109.1° |
| C2 | C3 | O3 | 110.4° | 109.5° |
| C3 | C2 | HA | 107.4° | 109.5° |
| C2 | C3 | H3 | 108.9° | 109.6° |
| C1 | N5 | C5 | 115.3° | 111.2° |
| N5 | C1 | H1C1 | 109.5° | 109.4° |
| N5 | C1 | H1C2 | 109.6° | 109.4° |
| C1 | N5 | H5 | 107.6° | 111.0° |
| N5 | C5 | C6 | 109.5° | 109.5° |
| N5 | C5 | C4 | 112.6° | 109.5° |
| C5 | N5 | H5 | 107.6° | 111.0° |
| N5 | C5 | HB | 107.5° | 109.5° |
| C6 | C5 | C4 | 109.9° | 109.4° |
| C5 | C6 | O6 | 110.6° | 109.4° |
| C6 | C5 | HB | 110.2° | 109.5° |
| C5 | C6 | H6C1 | 109.1° | 109.5° |
| C5 | C6 | H6C2 | 108.9° | 109.5° |
| C5 | C4 | O4 | 107.8° | 109.5° |
| C5 | C4 | C3 | 112.4° | 109.3° |
| C4 | C5 | HB | 107.1° | 109.4° |
| C5 | C4 | H4 | 109.6° | 109.5° |
| O6 | C6 | H6C1 | 109.1° | 109.5° |
| O6 | C6 | H6C2 | 108.8° | 109.5° |
| C6 | O6 | H6 | 109.5° | 114.0° |
| O4 | C4 | C3 | 111.9° | 109.5° |
| O4 | C4 | H4 | 110.0° | 109.5° |
| C4 | O4 | HC | 109.5° | 114.0° |
| C4 | C3 | O3 | 111.5° | 109.5° |
| C4 | C3 | H3 | 107.7° | 109.5° |
| C3 | C4 | H4 | 105.2° | 109.5° |
| O3 | C3 | H3 | 107.8° | 109.6° |
| C3 | O3 | HD | 109.5° | 114.0° |
| H8C1 | C8 | H8C2 | 109.5° | 109.5° |
| H8C1 | C8 | H8C3 | 109.4° | 109.5° |
| H8C2 | C8 | H8C3 | 109.5° | 109.5° |
| H1C1 | C1 | H1C2 | 109.3° | 109.5° |
| H6C1 | C6 | H6C2 | 110.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | O7 | N2 | 179.5° | 180.0° |
| C8 | C7 | N2 | C2 | 178.9° | 180.0° |
| C7 | C8 | H8C1 | H8C2 | 120.0° | 120.0° |
| C7 | C8 | H8C1 | H8C3 | 120.0° | 120.0° |
| C7 | C8 | H8C2 | H8C3 | 120.0° | 119.9° |
| C8 | C7 | N2 | H2 | 1.1° | 0.0° |
| O7 | C7 | N2 | C2 | 1.6° | 0.0° |
| O7 | C7 | C8 | H8C1 | 144.2° | 0.0° |
| O7 | C7 | C8 | H8C2 | 95.8° | 120.0° |
| O7 | C7 | C8 | H8C3 | 24.3° | 120.0° |
| O7 | C7 | N2 | H2 | 178.4° | 180.0° |
| C7 | N2 | C2 | H2 | 180.0° | 180.0° |
| C7 | N2 | C2 | C1 | 123.7° | 85.0° |
| C7 | N2 | C2 | C3 | 115.6° | 155.2° |
| N2 | C7 | C8 | H8C1 | 35.3° | 180.0° |
| N2 | C7 | C8 | H8C2 | 84.7° | 60.0° |
| N2 | C7 | C8 | H8C3 | 155.3° | 59.9° |
| C7 | N2 | C2 | HA | 2.8° | 35.1° |
| N2 | C2 | C1 | C3 | 122.4° | 119.9° |
| N2 | C2 | C1 | HA | 119.1° | 120.1° |
| N2 | C2 | C3 | HA | 119.0° | 120.1° |
| N2 | C2 | C1 | N5 | 176.5° | 179.1° |
| N2 | C2 | C3 | C4 | 179.4° | 177.6° |
| N2 | C2 | C3 | O3 | 56.9° | 62.6° |
| N2 | C2 | C1 | H1C1 | 56.5° | 60.9° |
| N2 | C2 | C1 | H1C2 | 63.4° | 59.1° |
| N2 | C2 | C3 | H3 | 61.3° | 57.7° |
| C1 | C2 | C3 | HA | 120.8° | 120.0° |
| C2 | C1 | N5 | H1C1 | 120.0° | 120.0° |
| C2 | C1 | N5 | H1C2 | 120.1° | 120.0° |
| C2 | C1 | N5 | C5 | 57.1° | 61.8° |
| C1 | C2 | C3 | C4 | 59.2° | 57.7° |
| C1 | C2 | C3 | O3 | 177.0° | 177.6° |
| C1 | C2 | N2 | H2 | 56.3° | 95.0° |
| C2 | C1 | H1C1 | H1C2 | 120.1° | 120.0° |
| C1 | C2 | C3 | H3 | 58.9° | 62.2° |
| C2 | C1 | N5 | H5 | 62.9° | 62.3° |
| C3 | C2 | C1 | N5 | 61.0° | 59.2° |
| C2 | C3 | C4 | C5 | 51.5° | 57.7° |
| C2 | C3 | C4 | O4 | 173.0° | 177.6° |
| C2 | C3 | C4 | O3 | 123.2° | 119.9° |
| C2 | C3 | C4 | H3 | 118.8° | 119.9° |
| C2 | C3 | O3 | H3 | 118.8° | 120.2° |
| C3 | C2 | N2 | H2 | 64.4° | 24.8° |
| C3 | C2 | C1 | H1C1 | 179.0° | 179.2° |
| C3 | C2 | C1 | H1C2 | 59.1° | 60.8° |
| C2 | C3 | C4 | H4 | 67.6° | 62.3° |
| C2 | C3 | O3 | HD | 57.7° | 180.0° |
| C1 | N5 | C5 | H5 | 120.0° | 124.1° |
| C1 | N5 | C5 | C6 | 172.1° | 178.3° |
| C1 | N5 | C5 | C4 | 49.5° | 61.7° |
| N5 | C1 | C2 | HA | 57.5° | 60.8° |
| N5 | C1 | H1C1 | H1C2 | 120.1° | 119.9° |
| C1 | N5 | C5 | HB | 68.2° | 58.2° |
| N5 | C5 | C6 | C4 | 124.2° | 120.0° |
| N5 | C5 | C6 | HB | 118.1° | 120.0° |
| N5 | C5 | C4 | HB | 117.9° | 120.0° |
| N5 | C5 | C6 | O6 | 66.5° | 65.0° |
| N5 | C5 | C4 | O4 | 169.4° | 179.1° |
| N5 | C5 | C4 | C3 | 45.6° | 59.2° |
| C5 | N5 | C1 | H1C1 | 177.1° | 178.2° |
| C5 | N5 | C1 | H1C2 | 63.0° | 58.3° |
| N5 | C5 | C6 | H6C1 | 53.5° | 175.0° |
| N5 | C5 | C6 | H6C2 | 174.0° | 55.0° |
| N5 | C5 | C4 | H4 | 70.9° | 60.8° |
| C6 | C5 | C4 | HB | 119.7° | 120.0° |
| C5 | C6 | O6 | H6C1 | 120.0° | 120.0° |
| C5 | C6 | O6 | H6C2 | 119.6° | 120.0° |
| C6 | C5 | C4 | O4 | 68.2° | 60.8° |
| C6 | C5 | C4 | C3 | 168.0° | 179.2° |
| C6 | C5 | N5 | H5 | 52.0° | 57.6° |
| C5 | C6 | H6C1 | H6C2 | 119.6° | 120.0° |
| C6 | C5 | C4 | H4 | 51.4° | 59.2° |
| C5 | C6 | O6 | H6 | 129.8° | 180.0° |
| C4 | C5 | C6 | O6 | 57.7° | 175.0° |
| C5 | C4 | O4 | C3 | 124.1° | 119.8° |
| C5 | C4 | O4 | H4 | 119.4° | 120.1° |
| C5 | C4 | C3 | H4 | 119.1° | 120.0° |
| C5 | C4 | C3 | O3 | 174.7° | 177.5° |
| C5 | C4 | C3 | H3 | 67.3° | 62.3° |
| C4 | C5 | N5 | H5 | 70.5° | 62.4° |
| C4 | C5 | C6 | H6C1 | 177.6° | 55.0° |
| C4 | C5 | C6 | H6C2 | 61.9° | 65.1° |
| C5 | C4 | O4 | HC | 91.8° | 180.0° |
| O6 | C6 | C5 | HB | 175.5° | 55.0° |
| O6 | C6 | H6C1 | H6C2 | 119.5° | 120.0° |
| O4 | C4 | C3 | H4 | 119.4° | 120.1° |
| O4 | C4 | C3 | O3 | 63.9° | 62.5° |
| O4 | C4 | C3 | H3 | 54.2° | 57.7° |
| O4 | C4 | C5 | HB | 51.5° | 59.2° |
| C4 | C3 | O3 | H3 | 118.0° | 120.1° |
| C4 | C3 | C2 | HA | 61.7° | 62.3° |
| C3 | C4 | C5 | HB | 72.3° | 60.8° |
| C3 | C4 | O4 | HC | 144.1° | 60.2° |
| C4 | C3 | O3 | HD | 65.5° | 60.4° |
| O3 | C3 | C2 | HA | 62.1° | 57.5° |
| O3 | C3 | C4 | H4 | 55.5° | 57.5° |
| H8C1 | C8 | H8C2 | H8C3 | 120.0° | 120.1° |
| H2 | N2 | C2 | HA | 177.2° | 144.9° |
| HA | C2 | C1 | H1C1 | 62.5° | 59.2° |
| HA | C2 | C1 | H1C2 | 177.5° | 179.2° |
| HA | C2 | C3 | H3 | 179.7° | 177.8° |
| H1C1 | C1 | N5 | H5 | 57.1° | 57.7° |
| H1C2 | C1 | N5 | H5 | 177.0° | 177.6° |
| H3 | C3 | C4 | H4 | 173.6° | 177.7° |
| H3 | C3 | O3 | HD | 176.5° | 59.8° |
| H5 | N5 | C5 | HB | 171.8° | 177.7° |
| HB | C5 | C6 | H6C1 | 64.6° | 65.0° |
| HB | C5 | C6 | H6C2 | 55.9° | 175.0° |
| HB | C5 | C4 | H4 | 171.2° | 179.2° |
| H6C1 | C6 | O6 | H6 | 9.8° | 60.0° |
| H6C2 | C6 | O6 | H6 | 110.7° | 60.0° |
| H4 | C4 | O4 | HC | 27.5° | 59.9° |
