PH3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C4 | sing | 1.74Å | 1.73Å | |
| C1 | C2 | doub | 1.39Å | 1.57Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | NE | sing | 1.40Å | 1.45Å | |
| C2 | C3 | sing | 1.38Å | 1.53Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| NE | CZ | sing | 1.38Å | 1.36Å | |
| NE | HNE | sing | 0.97Å | 1.02Å | |
| CZ | NH1 | sing | 1.37Å | 1.37Å | |
| CZ | NH2 | doub | 1.30Å | 1.31Å | |
| NH1 | OH | sing | 1.42Å | 1.33Å | |
| NH1 | HN1 | sing | 0.97Å | 1.02Å | |
| NH2 | HN2 | sing | 0.97Å | 1.02Å | |
| OH | HO | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C4 | C3 | 117.5° | 119.9° |
| CL | C4 | C5 | 118.3° | 119.9° |
| C2 | C1 | C6 | 117.9° | 120.0° |
| C2 | C1 | NE | 118.7° | 120.0° |
| C1 | C2 | C3 | 119.4° | 119.9° |
| C1 | C2 | H2 | 121.7° | 120.0° |
| C6 | C1 | NE | 123.4° | 120.0° |
| C1 | C6 | C5 | 121.8° | 119.9° |
| C1 | C6 | H6 | 118.3° | 120.1° |
| C1 | NE | CZ | 127.1° | 120.0° |
| C1 | NE | HNE | 106.0° | 120.0° |
| C3 | C2 | H2 | 118.9° | 120.1° |
| C2 | C3 | C4 | 115.7° | 120.1° |
| C2 | C3 | H3 | 125.5° | 119.9° |
| C4 | C3 | H3 | 118.8° | 120.0° |
| C3 | C4 | C5 | 124.3° | 120.1° |
| C4 | C5 | C6 | 120.9° | 120.1° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C6 | C5 | H5 | 118.9° | 119.9° |
| C5 | C6 | H6 | 119.9° | 120.0° |
| CZ | NE | HNE | 106.0° | 120.0° |
| NE | CZ | NH1 | 124.4° | 120.0° |
| NE | CZ | NH2 | 117.0° | 120.0° |
| NH1 | CZ | NH2 | 118.6° | 120.0° |
| CZ | NH1 | OH | 126.5° | 120.0° |
| CZ | NH1 | HN1 | 106.2° | 120.0° |
| CZ | NH2 | HN2 | 118.3° | 120.0° |
| OH | NH1 | HN1 | 106.3° | 120.0° |
| NH1 | OH | HO | 126.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C4 | C3 | C2 | 179.8° | 180.0° |
| CL | C4 | C3 | C5 | 179.7° | 179.9° |
| CL | C4 | C3 | H3 | 0.2° | 0.1° |
| CL | C4 | C5 | C6 | 179.7° | 179.7° |
| CL | C4 | C5 | H5 | 0.4° | 0.1° |
| C2 | C1 | C6 | NE | 179.5° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.6° | 179.9° |
| C2 | C1 | C6 | C5 | 0.5° | 0.6° |
| C2 | C1 | C6 | H6 | 179.5° | 179.9° |
| C2 | C1 | NE | CZ | 22.5° | 139.3° |
| C2 | C1 | NE | HNE | 147.8° | 40.7° |
| C6 | C1 | C2 | C3 | 0.4° | 0.3° |
| C6 | C1 | C2 | H2 | 179.6° | 179.7° |
| C1 | C6 | C5 | C4 | 0.6° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 179.3° | 179.7° |
| C6 | C1 | NE | CZ | 157.0° | 41.0° |
| C6 | C1 | NE | HNE | 31.7° | 139.0° |
| NE | C1 | C2 | C3 | 179.9° | 180.0° |
| NE | C1 | C2 | H2 | 0.1° | 0.1° |
| NE | C1 | C6 | C5 | 180.0° | 179.8° |
| NE | C1 | C6 | H6 | 0.1° | 0.3° |
| C1 | NE | CZ | HNE | 125.3° | 180.0° |
| C1 | NE | CZ | NH1 | 7.8° | 5.7° |
| C1 | NE | CZ | NH2 | 171.6° | 174.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| H2 | C2 | C3 | C4 | 179.6° | 179.9° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| C3 | C4 | C5 | C6 | 0.7° | 0.2° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| H3 | C3 | C4 | C5 | 179.5° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.2° |
| NE | CZ | NH1 | NH2 | 179.4° | 180.0° |
| NE | CZ | NH1 | OH | 175.0° | 180.0° |
| NE | CZ | NH1 | HN1 | 59.7° | 0.0° |
| NE | CZ | NH2 | HN2 | 135.1° | 5.6° |
| HNE | NE | CZ | NH1 | 117.5° | 174.3° |
| HNE | NE | CZ | NH2 | 63.1° | 5.8° |
| CZ | NH1 | OH | HN1 | 125.3° | 179.9° |
| NH1 | CZ | NH2 | HN2 | 44.3° | 174.4° |
| CZ | NH1 | OH | HO | 180.0° | 180.0° |
| NH2 | CZ | NH1 | OH | 5.7° | 0.1° |
| NH2 | CZ | NH1 | HN1 | 119.7° | 180.0° |
| HN1 | NH1 | OH | HO | 54.7° | 0.0° |
