PTH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 0.98Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CA | C | sing | 1.51Å | 1.52Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.32Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CB | CG | sing | 1.51Å | 1.53Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CB | HB3 | sing | 1.09Å | 1.12Å | |
| CG | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.37Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CD2 | CE2 | doub | 1.38Å | 1.38Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE1 | CZ | doub | 1.39Å | 1.37Å | Aromatic |
| CE1 | CF | sing | 1.51Å | 1.54Å | |
| CE2 | CZ | sing | 1.39Å | 1.39Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CZ | OH | sing | 1.36Å | 1.41Å | |
| CF | OF | sing | 1.43Å | 1.40Å | |
| CF | HF1 | sing | 1.09Å | 1.11Å | |
| CF | HF2 | sing | 1.09Å | 1.11Å | |
| OH | P | sing | 1.61Å | 1.77Å | |
| P | O1P | doub | 1.48Å | 1.49Å | |
| P | O2P | sing | 1.61Å | 1.49Å | |
| P | O3P | sing | 1.61Å | 1.48Å | |
| O2P | HO2P | sing | 0.97Å | 0.95Å | |
| O3P | HO3P | sing | 0.97Å | 0.95Å | |
| OF | HOF | sing | 0.97Å | 0.96Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 119.6° | 106.7° |
| CA | N | H2 | 112.3° | 106.7° |
| N | CA | C | 109.2° | 109.4° |
| N | CA | CB | 109.5° | 109.4° |
| N | CA | HA | 110.5° | 109.4° |
| H | N | H2 | 16.0° | 106.7° |
| C | CA | CB | 111.8° | 109.5° |
| C | CA | HA | 108.0° | 109.5° |
| CA | C | O | 122.4° | 120.0° |
| CA | C | OXT | 115.6° | 120.0° |
| CB | CA | HA | 107.7° | 109.5° |
| CA | CB | CG | 114.5° | 109.5° |
| CA | CB | HB2 | 110.4° | 109.5° |
| CA | CB | HB3 | 110.3° | 109.5° |
| O | C | OXT | 121.7° | 120.0° |
| C | OXT | HXT | 115.6° | 120.0° |
| CG | CB | HB2 | 110.4° | 109.5° |
| CG | CB | HB3 | 110.4° | 109.4° |
| CB | CG | CD1 | 122.0° | 120.0° |
| CB | CG | CD2 | 120.2° | 120.0° |
| HB2 | CB | HB3 | 99.9° | 109.4° |
| CD1 | CG | CD2 | 117.8° | 120.1° |
| CG | CD1 | CE1 | 122.5° | 120.1° |
| CG | CD1 | HD1 | 119.2° | 120.0° |
| CG | CD2 | CE2 | 121.0° | 120.1° |
| CG | CD2 | HD2 | 120.0° | 119.9° |
| CE1 | CD1 | HD1 | 118.3° | 119.9° |
| CD1 | CE1 | CZ | 118.2° | 119.9° |
| CD1 | CE1 | CF | 127.5° | 120.1° |
| CE2 | CD2 | HD2 | 119.0° | 120.0° |
| CD2 | CE2 | CZ | 118.5° | 120.0° |
| CD2 | CE2 | HE2 | 120.5° | 120.0° |
| CZ | CE1 | CF | 114.3° | 120.0° |
| CE1 | CZ | CE2 | 122.0° | 119.9° |
| CE1 | CZ | OH | 114.9° | 120.1° |
| CE1 | CF | OF | 111.0° | 109.5° |
| CE1 | CF | HF1 | 111.6° | 109.5° |
| CE1 | CF | HF2 | 111.6° | 109.5° |
| CZ | CE2 | HE2 | 121.1° | 120.0° |
| CE2 | CZ | OH | 123.1° | 120.1° |
| CZ | OH | P | 114.5° | 106.8° |
| OF | CF | HF1 | 111.6° | 109.5° |
| OF | CF | HF2 | 111.7° | 109.4° |
| CF | OF | HOF | 109.5° | 106.8° |
| HF1 | CF | HF2 | 98.8° | 109.4° |
| OH | P | O1P | 93.4° | 109.5° |
| OH | P | O2P | 107.0° | 109.5° |
| OH | P | O3P | 99.5° | 109.5° |
| O1P | P | O2P | 118.7° | 109.5° |
| O1P | P | O3P | 113.3° | 109.5° |
| O2P | P | O3P | 118.9° | 109.4° |
| P | O2P | HO2P | 107.0° | 106.8° |
| P | O3P | HO3P | 99.4° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 66.5° | 113.8° |
| N | CA | C | CB | 121.4° | 120.0° |
| N | CA | C | HA | 120.2° | 120.0° |
| N | CA | CB | HA | 120.2° | 120.0° |
| N | CA | C | O | 27.1° | 30.0° |
| N | CA | C | OXT | 147.9° | 150.0° |
| N | CA | CB | CG | 62.4° | 60.0° |
| N | CA | CB | HB2 | 62.9° | 60.0° |
| N | CA | CB | HB3 | 172.3° | 180.0° |
| H | N | CA | C | 70.5° | 173.8° |
| H | N | CA | CB | 52.3° | 53.8° |
| H | N | CA | HA | 170.8° | 66.2° |
| H2 | N | CA | C | 54.7° | 60.0° |
| H2 | N | CA | CB | 68.1° | 60.0° |
| H2 | N | CA | HA | 173.4° | 180.0° |
| C | CA | CB | HA | 118.6° | 120.1° |
| CA | C | O | OXT | 174.6° | 180.0° |
| CA | C | OXT | HXT | 180.0° | 180.0° |
| C | CA | CB | CG | 176.3° | 180.0° |
| C | CA | CB | HB2 | 58.4° | 59.9° |
| C | CA | CB | HB3 | 51.0° | 60.1° |
| CB | CA | C | O | 94.4° | 90.0° |
| CB | CA | C | OXT | 90.7° | 90.1° |
| CA | CB | CG | HB2 | 125.3° | 120.1° |
| CA | CB | CG | HB3 | 125.3° | 120.0° |
| CA | CB | HB2 | HB3 | 116.2° | 120.0° |
| CA | CB | CG | CD1 | 110.9° | 90.2° |
| CA | CB | CG | CD2 | 70.4° | 90.0° |
| HA | CA | C | O | 147.2° | 150.0° |
| HA | CA | C | OXT | 27.7° | 30.0° |
| HA | CA | CB | CG | 57.8° | 59.9° |
| HA | CA | CB | HB2 | 176.9° | 180.0° |
| HA | CA | CB | HB3 | 67.5° | 60.0° |
| O | C | OXT | HXT | 5.1° | 0.1° |
| CG | CB | HB2 | HB3 | 116.3° | 119.9° |
| CB | CG | CD1 | CD2 | 178.7° | 179.7° |
| CB | CG | CD1 | CE1 | 178.3° | 179.7° |
| CB | CG | CD1 | HD1 | 1.7° | 0.2° |
| CB | CG | CD2 | CE2 | 179.4° | 180.0° |
| CB | CG | CD2 | HD2 | 0.6° | 0.0° |
| HB2 | CB | CG | CD1 | 123.9° | 149.7° |
| HB2 | CB | CG | CD2 | 54.9° | 30.0° |
| HB3 | CB | CG | CD1 | 14.4° | 29.7° |
| HB3 | CB | CG | CD2 | 164.3° | 150.0° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.5° |
| CD1 | CG | CD2 | CE2 | 0.6° | 0.3° |
| CD1 | CG | CD2 | HD2 | 179.4° | 179.7° |
| CG | CD1 | CE1 | CZ | 0.7° | 0.5° |
| CG | CD1 | CE1 | CF | 176.6° | 179.7° |
| CD2 | CG | CD1 | CE1 | 0.4° | 0.5° |
| CD2 | CG | CD1 | HD1 | 179.6° | 179.9° |
| CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | CE2 | CZ | 1.2° | 0.0° |
| CG | CD2 | CE2 | HE2 | 178.8° | 179.9° |
| CD1 | CE1 | CZ | CF | 177.7° | 179.8° |
| CD1 | CE1 | CZ | CE2 | 0.0° | 0.2° |
| CD1 | CE1 | CZ | OH | 179.6° | 179.8° |
| CD1 | CE1 | CF | OF | 36.4° | 0.2° |
| CD1 | CE1 | CF | HF1 | 88.9° | 120.3° |
| CD1 | CE1 | CF | HF2 | 161.6° | 119.7° |
| HD1 | CD1 | CE1 | CZ | 179.3° | 180.0° |
| HD1 | CD1 | CE1 | CF | 3.3° | 0.2° |
| CD2 | CE2 | CZ | CE1 | 0.9° | 0.1° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.9° |
| CD2 | CE2 | CZ | OH | 179.4° | 180.0° |
| HD2 | CD2 | CE2 | CZ | 178.7° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 1.2° | 0.1° |
| CE1 | CZ | CE2 | OH | 179.6° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 179.1° | 180.0° |
| CZ | CE1 | CF | OF | 141.1° | 180.0° |
| CZ | CE1 | CF | HF1 | 93.7° | 59.9° |
| CZ | CE1 | CF | HF2 | 15.8° | 60.1° |
| CE1 | CZ | OH | P | 109.7° | 104.3° |
| CF | CE1 | CZ | CE2 | 177.7° | 180.0° |
| CF | CE1 | CZ | OH | 2.7° | 0.0° |
| CE1 | CF | OF | HF1 | 125.2° | 120.1° |
| CE1 | CF | OF | HF2 | 125.3° | 120.0° |
| CE1 | CF | HF1 | HF2 | 117.5° | 120.0° |
| CE1 | CF | OF | HOF | 60.0° | 179.9° |
| CE2 | CZ | OH | P | 69.9° | 75.8° |
| HE2 | CE2 | CZ | OH | 0.6° | 0.1° |
| CZ | OH | P | O1P | 88.7° | 56.5° |
| CZ | OH | P | O2P | 32.7° | 176.5° |
| CZ | OH | P | O3P | 157.0° | 63.5° |
| OF | CF | HF1 | HF2 | 117.6° | 119.9° |
| HF1 | CF | OF | HOF | 174.8° | 60.0° |
| HF2 | CF | OF | HOF | 65.3° | 59.9° |
| OH | P | O1P | O2P | 111.5° | 120.0° |
| OH | P | O1P | O3P | 101.9° | 120.0° |
| OH | P | O2P | O3P | 111.4° | 120.0° |
| OH | P | O2P | HO2P | 179.9° | 180.0° |
| OH | P | O3P | HO3P | 180.0° | 60.0° |
| O1P | P | O2P | O3P | 144.8° | 120.0° |
| O1P | P | O2P | HO2P | 76.2° | 60.0° |
| O1P | P | O3P | HO3P | 82.1° | 180.0° |
| O2P | P | O3P | HO3P | 64.5° | 60.0° |
| O3P | P | O2P | HO2P | 68.6° | 60.0° |
