PSH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | P | doub | 1.48Å | 1.61Å | |
| O1 | P | sing | 1.61Å | 1.62Å | |
| OXT | C | sing | 1.34Å | 1.32Å | |
| P | S | sing | 2.12Å | 2.12Å | |
| P | NE2 | sing | 1.64Å | 1.89Å | |
| O | C | doub | 1.21Å | 1.22Å | |
| CD2 | NE2 | sing | 1.37Å | 1.37Å | Aromatic |
| CD2 | CG | doub | 1.35Å | 1.36Å | Aromatic |
| C | CA | sing | 1.51Å | 1.53Å | |
| NE2 | CE1 | sing | 1.35Å | 1.32Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.55Å | |
| CG | ND1 | sing | 1.34Å | 1.38Å | Aromatic |
| CE1 | ND1 | doub | 1.30Å | 1.33Å | Aromatic |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| S | HS | sing | 1.34Å | 1.30Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | P | O1 | 110.6° | 109.4° |
| O2 | P | S | 109.0° | 109.5° |
| O2 | P | NE2 | 105.4° | 109.5° |
| O1 | P | S | 108.6° | 109.5° |
| O1 | P | NE2 | 107.9° | 109.5° |
| P | O1 | HO1 | 109.5° | 114.0° |
| OXT | C | O | 122.2° | 120.0° |
| OXT | C | CA | 117.1° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| S | P | NE2 | 115.3° | 109.5° |
| P | S | HS | 109.5° | 103.0° |
| P | NE2 | CD2 | 144.2° | 126.4° |
| P | NE2 | CE1 | 106.9° | 126.4° |
| O | C | CA | 120.7° | 120.0° |
| NE2 | CD2 | CG | 107.4° | 106.8° |
| CD2 | NE2 | CE1 | 108.9° | 107.2° |
| NE2 | CD2 | HD2 | 126.3° | 126.5° |
| CD2 | CG | CB | 130.6° | 126.0° |
| CD2 | CG | ND1 | 106.2° | 108.0° |
| CG | CD2 | HD2 | 126.3° | 126.6° |
| C | CA | CB | 110.1° | 109.5° |
| C | CA | N | 108.9° | 109.5° |
| C | CA | HA | 109.7° | 109.5° |
| NE2 | CE1 | ND1 | 108.5° | 108.7° |
| NE2 | CE1 | HE1 | 125.7° | 125.7° |
| CB | CG | ND1 | 123.2° | 126.0° |
| CG | CB | CA | 110.3° | 109.5° |
| CG | CB | HB1 | 109.2° | 109.5° |
| CG | CB | HB2 | 109.0° | 109.5° |
| CG | ND1 | CE1 | 109.0° | 109.3° |
| ND1 | CE1 | HE1 | 125.7° | 125.7° |
| CB | CA | N | 110.3° | 109.5° |
| CB | CA | HA | 108.3° | 109.5° |
| CA | CB | HB1 | 109.2° | 109.4° |
| CA | CB | HB2 | 109.0° | 109.4° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| N | CA | HA | 109.5° | 109.4° |
| H | N | H2 | 109.4° | 111.0° |
| HB1 | CB | HB2 | 110.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | P | O1 | S | 119.6° | 120.0° |
| O2 | P | O1 | NE2 | 114.8° | 120.1° |
| O2 | P | S | NE2 | 118.3° | 120.1° |
| O2 | P | NE2 | CD2 | 19.0° | 150.0° |
| O2 | P | NE2 | CE1 | 159.7° | 30.2° |
| O2 | P | S | HS | 6.1° | 179.9° |
| O2 | P | O1 | HO1 | 173.9° | 60.0° |
| O1 | P | S | NE2 | 121.2° | 120.0° |
| O1 | P | NE2 | CD2 | 99.1° | 30.0° |
| O1 | P | NE2 | CE1 | 82.1° | 150.2° |
| O1 | P | S | HS | 114.5° | 60.0° |
| OXT | C | O | CA | 178.7° | 180.0° |
| OXT | C | CA | CB | 69.5° | 80.0° |
| OXT | C | CA | N | 169.4° | 160.0° |
| OXT | C | CA | HA | 49.6° | 40.0° |
| S | P | NE2 | CD2 | 139.3° | 90.0° |
| S | P | NE2 | CE1 | 39.5° | 89.8° |
| S | P | O1 | HO1 | 66.5° | 60.0° |
| P | NE2 | CD2 | CE1 | 178.7° | 179.9° |
| P | NE2 | CD2 | CG | 178.4° | 180.0° |
| P | NE2 | CE1 | ND1 | 179.0° | 179.9° |
| P | NE2 | CD2 | HD2 | 1.6° | 0.0° |
| P | NE2 | CE1 | HE1 | 1.1° | 0.1° |
| NE2 | P | S | HS | 124.3° | 60.0° |
| NE2 | P | O1 | HO1 | 59.1° | 180.0° |
| O | C | CA | CB | 111.7° | 100.0° |
| O | C | CA | N | 9.4° | 20.1° |
| O | C | CA | HA | 129.2° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| NE2 | CD2 | CG | HD2 | 180.0° | 179.9° |
| NE2 | CD2 | CG | CB | 178.8° | 180.0° |
| NE2 | CD2 | CG | ND1 | 0.3° | 0.2° |
| CD2 | NE2 | CE1 | ND1 | 0.3° | 0.0° |
| CD2 | NE2 | CE1 | HE1 | 179.7° | 179.8° |
| CG | CD2 | NE2 | CE1 | 0.3° | 0.1° |
| CD2 | CG | CB | ND1 | 179.0° | 179.8° |
| CD2 | CG | ND1 | CE1 | 0.1° | 0.2° |
| CD2 | CG | CB | CA | 79.4° | 125.2° |
| CD2 | CG | CB | HB1 | 160.6° | 5.3° |
| CD2 | CG | CB | HB2 | 40.3° | 114.8° |
| C | CA | CB | CG | 61.3° | 175.0° |
| C | CA | CB | N | 120.2° | 120.0° |
| C | CA | CB | HA | 120.0° | 120.0° |
| C | CA | N | HA | 120.0° | 120.0° |
| C | CA | N | H | 7.3° | 63.9° |
| C | CA | N | H2 | 112.7° | 60.0° |
| C | CA | CB | HB1 | 178.7° | 65.0° |
| C | CA | CB | HB2 | 58.3° | 55.0° |
| CA | C | OXT | HXT | 178.8° | 179.9° |
| NE2 | CE1 | ND1 | CG | 0.1° | 0.1° |
| NE2 | CE1 | ND1 | HE1 | 180.0° | 179.8° |
| CE1 | NE2 | CD2 | HD2 | 179.6° | 179.8° |
| CB | CG | ND1 | CE1 | 179.1° | 180.0° |
| CG | CB | CA | HB1 | 120.0° | 120.0° |
| CG | CB | CA | HB2 | 119.6° | 120.0° |
| CG | CB | CA | N | 58.9° | 65.0° |
| CG | CB | CA | HA | 178.7° | 54.9° |
| CG | CB | HB1 | HB2 | 119.6° | 120.0° |
| CB | CG | CD2 | HD2 | 1.2° | 0.1° |
| ND1 | CG | CB | CA | 99.6° | 55.0° |
| ND1 | CG | CB | HB1 | 20.4° | 174.9° |
| ND1 | CG | CB | HB2 | 140.7° | 65.0° |
| ND1 | CG | CD2 | HD2 | 179.7° | 179.7° |
| CG | ND1 | CE1 | HE1 | 179.9° | 179.9° |
| CB | CA | N | HA | 119.1° | 120.0° |
| CB | CA | N | H | 128.2° | 176.0° |
| CB | CA | N | H2 | 8.2° | 60.0° |
| CA | CB | HB1 | HB2 | 119.7° | 120.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | CB | HB1 | 61.1° | 55.0° |
| N | CA | CB | HB2 | 178.5° | 175.0° |
| H | N | CA | HA | 112.7° | 56.1° |
| H2 | N | CA | HA | 127.3° | 180.0° |
| HA | CA | CB | HB1 | 58.7° | 175.0° |
| HA | CA | CB | HB2 | 61.6° | 65.1° |
