PNH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C4 | O6 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.2° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | H2 | 106.0° | 109.5° |
| C1 | C2 | H2A | 103.5° | 109.5° |
| C4 | C3 | C2 | 114.9° | 109.5° |
| C3 | C4 | O6 | 120.3° | 120.0° |
| C3 | C4 | C5 | 120.4° | 120.0° |
| C4 | C3 | H3 | 107.7° | 109.5° |
| C4 | C3 | H3A | 106.5° | 109.5° |
| C2 | C3 | H3 | 107.7° | 109.4° |
| C2 | C3 | H3A | 106.5° | 109.4° |
| C3 | C2 | H2 | 106.0° | 109.4° |
| C3 | C2 | H2A | 103.5° | 109.4° |
| O6 | C4 | C5 | 119.3° | 120.0° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H5A | 109.4° | 109.5° |
| C4 | C5 | H5B | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.4° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H3 | C3 | H3A | 113.8° | 109.4° |
| H5 | C5 | H5A | 109.5° | 109.4° |
| H5 | C5 | H5B | 109.4° | 109.4° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H2 | C2 | H2A | 118.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 14.6° | 180.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 114.7° | 120.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 105.3° | 60.0° |
| C1 | C2 | C3 | H3A | 132.2° | 60.0° |
| C1 | C2 | H2 | H2A | 115.5° | 120.1° |
| C4 | C3 | C2 | H3 | 120.0° | 120.0° |
| C4 | C3 | C2 | H3A | 117.6° | 120.0° |
| C3 | C4 | O6 | C5 | 177.5° | 180.0° |
| C4 | C3 | H3 | H3A | 117.8° | 120.1° |
| C3 | C4 | C5 | H5 | 155.8° | 0.0° |
| C3 | C4 | C5 | H5A | 84.2° | 120.0° |
| C3 | C4 | C5 | H5B | 35.8° | 120.0° |
| C4 | C3 | C2 | H2 | 105.4° | 60.0° |
| C4 | C3 | C2 | H2A | 129.4° | 60.0° |
| C2 | C3 | C4 | O6 | 0.1° | 0.0° |
| C2 | C3 | C4 | C5 | 177.6° | 180.0° |
| C3 | C2 | C1 | H1 | 159.0° | 60.0° |
| C3 | C2 | C1 | H1A | 81.0° | 60.0° |
| C3 | C2 | C1 | H1B | 39.0° | 180.0° |
| C2 | C3 | H3 | H3A | 117.8° | 119.9° |
| C3 | C2 | H2 | H2A | 115.6° | 119.9° |
| O6 | C4 | C3 | H3 | 120.1° | 120.0° |
| O6 | C4 | C3 | H3A | 117.4° | 120.0° |
| O6 | C4 | C5 | H5 | 26.7° | 180.0° |
| O6 | C4 | C5 | H5A | 93.3° | 60.0° |
| O6 | C4 | C5 | H5B | 146.7° | 60.0° |
| C5 | C4 | C3 | H3 | 62.4° | 60.0° |
| C5 | C4 | C3 | H3A | 60.0° | 60.0° |
| C4 | C5 | H5 | H5A | 120.0° | 120.0° |
| C4 | C5 | H5 | H5B | 120.0° | 120.0° |
| C4 | C5 | H5A | H5B | 120.0° | 120.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 81.0° | 60.0° |
| H1 | C1 | C2 | H2A | 44.3° | 179.9° |
| H1A | C1 | C2 | H2 | 39.0° | 179.9° |
| H1A | C1 | C2 | H2A | 164.2° | 60.0° |
| H1B | C1 | C2 | H2 | 159.0° | 60.0° |
| H1B | C1 | C2 | H2A | 75.8° | 60.0° |
| H3 | C3 | C2 | H2 | 134.6° | 60.1° |
| H3 | C3 | C2 | H2A | 9.4° | 180.0° |
| H3A | C3 | C2 | H2 | 12.2° | 180.0° |
| H3A | C3 | C2 | H2A | 113.1° | 60.1° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
