NYH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1A | N1A | sing | 1.48Å | 1.34Å | |
| C1A | C2A | doub | 1.29Å | 1.35Å | |
| C1A | C6A | sing | 1.50Å | 1.52Å | |
| N1A | O1N | doub | 1.22Å | 1.30Å | |
| N1A | O2N | sing | 1.22Å | 1.30Å | |
| C2A | C3A | sing | 1.50Å | 1.53Å | |
| C3A | C4A | sing | 1.53Å | 1.52Å | |
| C4A | C5A | sing | 1.53Å | 1.52Å | |
| C5A | C6A | sing | 1.53Å | 1.51Å | |
| C2A | H2A | sing | 1.08Å | 1.08Å | |
| C3A | H3A | sing | 1.09Å | 1.10Å | |
| C3A | H3AA | sing | 1.09Å | 1.10Å | |
| C4A | H4A | sing | 1.09Å | 1.10Å | |
| C4A | H4AA | sing | 1.09Å | 1.10Å | |
| C5A | H5A | sing | 1.09Å | 1.10Å | |
| C5A | H5AA | sing | 1.09Å | 1.10Å | |
| C6A | H6A | sing | 1.09Å | 1.10Å | |
| C6A | H6AA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1A | C1A | C2A | 119.6° | 118.0° |
| N1A | C1A | C6A | 118.8° | 118.0° |
| C1A | N1A | O1N | 120.7° | 120.0° |
| C1A | N1A | O2N | 119.9° | 120.0° |
| C2A | C1A | C6A | 121.6° | 124.0° |
| C1A | C2A | C3A | 122.8° | 124.1° |
| C1A | C2A | H2A | 118.6° | 117.9° |
| C1A | C6A | C5A | 112.5° | 110.1° |
| C1A | C6A | H6A | 108.4° | 109.3° |
| C1A | C6A | H6AA | 107.8° | 109.3° |
| O1N | N1A | O2N | 118.9° | 120.1° |
| C2A | C3A | C4A | 111.7° | 110.2° |
| C3A | C2A | H2A | 118.6° | 118.0° |
| C2A | C3A | H3A | 108.7° | 109.4° |
| C2A | C3A | H3AA | 108.2° | 109.3° |
| C3A | C4A | C5A | 110.0° | 108.5° |
| C4A | C3A | H3A | 108.7° | 109.3° |
| C4A | C3A | H3AA | 108.2° | 109.4° |
| C3A | C4A | H4A | 109.3° | 109.7° |
| C3A | C4A | H4AA | 109.2° | 109.7° |
| C4A | C5A | C6A | 109.2° | 108.3° |
| C5A | C4A | H4A | 109.3° | 109.6° |
| C5A | C4A | H4AA | 109.2° | 109.7° |
| C4A | C5A | H5A | 109.6° | 109.6° |
| C4A | C5A | H5AA | 109.6° | 109.6° |
| C6A | C5A | H5A | 109.6° | 109.9° |
| C6A | C5A | H5AA | 109.7° | 109.6° |
| C5A | C6A | H6A | 108.5° | 109.6° |
| C5A | C6A | H6AA | 107.8° | 109.3° |
| H3A | C3A | H3AA | 111.3° | 109.2° |
| H4A | C4A | H4AA | 109.9° | 109.7° |
| H5A | C5A | H5AA | 109.2° | 109.8° |
| H6A | C6A | H6AA | 111.9° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1A | C1A | C2A | C6A | 179.5° | 179.7° |
| C1A | N1A | O1N | O2N | 171.6° | 180.0° |
| N1A | C1A | C2A | C3A | 179.9° | 179.6° |
| N1A | C1A | C6A | C5A | 162.3° | 162.7° |
| N1A | C1A | C2A | H2A | 0.1° | 0.4° |
| N1A | C1A | C6A | H6A | 77.7° | 76.9° |
| N1A | C1A | C6A | H6AA | 43.6° | 42.6° |
| C2A | C1A | N1A | O1N | 10.3° | 0.0° |
| C2A | C1A | N1A | O2N | 178.3° | 180.0° |
| C1A | C2A | C3A | H2A | 180.0° | 180.0° |
| C1A | C2A | C3A | C4A | 15.0° | 17.1° |
| C2A | C1A | C6A | C5A | 18.2° | 17.6° |
| C1A | C2A | C3A | H3A | 105.0° | 103.1° |
| C1A | C2A | C3A | H3AA | 134.1° | 137.4° |
| C2A | C1A | C6A | H6A | 101.8° | 102.9° |
| C2A | C1A | C6A | H6AA | 136.9° | 137.7° |
| C6A | C1A | N1A | O1N | 169.3° | 179.7° |
| C6A | C1A | N1A | O2N | 2.2° | 0.2° |
| C6A | C1A | C2A | C3A | 0.4° | 0.7° |
| C1A | C6A | C5A | C4A | 49.8° | 49.8° |
| C1A | C6A | C5A | H6A | 120.0° | 120.3° |
| C1A | C6A | C5A | H6AA | 118.7° | 120.1° |
| C6A | C1A | C2A | H2A | 179.6° | 179.3° |
| C1A | C6A | C5A | H5A | 70.3° | 69.9° |
| C1A | C6A | C5A | H5AA | 169.9° | 169.3° |
| C1A | C6A | H6A | H6AA | 118.7° | 119.5° |
| C2A | C3A | C4A | H3A | 120.0° | 120.2° |
| C2A | C3A | C4A | H3AA | 119.1° | 120.2° |
| C2A | C3A | C4A | C5A | 46.8° | 49.4° |
| C2A | C3A | H3A | H3AA | 119.1° | 119.6° |
| C2A | C3A | C4A | H4A | 166.8° | 169.1° |
| C2A | C3A | C4A | H4AA | 73.0° | 70.3° |
| C3A | C4A | C5A | H4A | 120.0° | 119.7° |
| C3A | C4A | C5A | H4AA | 119.8° | 119.7° |
| C3A | C4A | C5A | C6A | 65.4° | 67.6° |
| C4A | C3A | C2A | H2A | 165.0° | 162.9° |
| C4A | C3A | H3A | H3AA | 119.1° | 119.7° |
| C3A | C4A | H4A | H4AA | 119.8° | 120.5° |
| C3A | C4A | C5A | H5A | 54.6° | 52.3° |
| C3A | C4A | C5A | H5AA | 174.5° | 172.9° |
| C4A | C5A | C6A | H5A | 120.0° | 119.7° |
| C4A | C5A | C6A | H5AA | 120.1° | 119.5° |
| C5A | C4A | C3A | H3A | 73.2° | 70.8° |
| C5A | C4A | C3A | H3AA | 165.8° | 169.6° |
| C5A | C4A | H4A | H4AA | 119.8° | 120.5° |
| C4A | C5A | H5A | H5AA | 120.1° | 120.5° |
| C4A | C5A | C6A | H6A | 70.2° | 70.5° |
| C4A | C5A | C6A | H6AA | 168.5° | 169.9° |
| C6A | C5A | C4A | H4A | 174.6° | 172.7° |
| C6A | C5A | C4A | H4AA | 54.4° | 52.2° |
| C6A | C5A | H5A | H5AA | 120.1° | 120.6° |
| C5A | C6A | H6A | H6AA | 118.8° | 119.7° |
| H2A | C2A | C3A | H3A | 75.0° | 76.9° |
| H2A | C2A | C3A | H3AA | 45.9° | 42.6° |
| H3A | C3A | C4A | H4A | 46.8° | 48.9° |
| H3A | C3A | C4A | H4AA | 167.0° | 169.5° |
| H3AA | C3A | C4A | H4A | 74.2° | 70.7° |
| H3AA | C3A | C4A | H4AA | 46.0° | 49.9° |
| H4A | C4A | C5A | H5A | 65.4° | 67.5° |
| H4A | C4A | C5A | H5AA | 54.5° | 53.2° |
| H4AA | C4A | C5A | H5A | 174.4° | 172.0° |
| H4AA | C4A | C5A | H5AA | 65.7° | 67.4° |
| H5A | C5A | C6A | H6A | 169.8° | 169.8° |
| H5A | C5A | C6A | H6AA | 48.5° | 50.2° |
| H5AA | C5A | C6A | H6A | 49.9° | 49.0° |
| H5AA | C5A | C6A | H6AA | 71.4° | 70.6° |
