TPX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | CA | sing | 1.51Å | 1.52Å | |
| C | O | doub | 1.21Å | 1.20Å | |
| C | H | sing | 1.08Å | 1.10Å | |
| CA | CB | sing | 1.53Å | 1.49Å | |
| CA | CD | sing | 1.53Å | 1.49Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | CC | sing | 1.51Å | 1.51Å | |
| CB | CK | sing | 1.53Å | 1.47Å | |
| CB | HB | sing | 1.09Å | 1.12Å | |
| CC | OA | sing | 1.34Å | 1.27Å | |
| CC | OB | doub | 1.21Å | 1.25Å | |
| CD | CE | sing | 1.53Å | 1.52Å | |
| CD | HD2 | sing | 1.09Å | 1.12Å | |
| CD | HD1 | sing | 1.09Å | 1.11Å | |
| CE | HE3 | sing | 1.09Å | 1.11Å | |
| CE | HE2 | sing | 1.09Å | 1.11Å | |
| CE | HE1 | sing | 1.09Å | 1.12Å | |
| OA | HOA | sing | 0.97Å | 0.95Å | |
| CK | N | sing | 1.46Å | 1.44Å | |
| CK | HK2 | sing | 1.09Å | 1.11Å | |
| CK | HK1 | sing | 1.09Å | 1.12Å | |
| N | S | sing | 1.66Å | 1.68Å | |
| N | HN1 | sing | 0.97Å | 1.02Å | |
| OC | S | doub | 1.42Å | 1.47Å | |
| OD | S | doub | 1.42Å | 1.44Å | |
| S | CF | sing | 1.76Å | 1.79Å | |
| CF | CG1 | doub | 1.38Å | 1.38Å | Aromatic |
| CF | CG2 | sing | 1.38Å | 1.38Å | Aromatic |
| CG1 | CH1 | sing | 1.38Å | 1.38Å | Aromatic |
| CG1 | HG1 | sing | 1.08Å | 1.10Å | |
| CG2 | CH2 | doub | 1.38Å | 1.38Å | Aromatic |
| CG2 | HG2 | sing | 1.08Å | 1.10Å | |
| CH1 | CI | doub | 1.38Å | 1.38Å | Aromatic |
| CH1 | HH1 | sing | 1.08Å | 1.10Å | |
| CH2 | CI | sing | 1.38Å | 1.38Å | Aromatic |
| CH2 | HH2 | sing | 1.08Å | 1.10Å | |
| CI | CJ | sing | 1.51Å | 1.51Å | |
| CJ | HJ3 | sing | 1.09Å | 1.12Å | |
| CJ | HJ2 | sing | 1.09Å | 1.11Å | |
| CJ | HJ1 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | C | O | 123.6° | 120.0° |
| CA | C | H | 130.7° | 120.0° |
| C | CA | CB | 111.0° | 109.5° |
| C | CA | CD | 108.5° | 109.5° |
| C | CA | HA | 110.0° | 109.5° |
| O | C | H | 105.6° | 120.0° |
| CB | CA | CD | 112.0° | 109.5° |
| CB | CA | HA | 106.4° | 109.4° |
| CA | CB | CC | 110.7° | 109.5° |
| CA | CB | CK | 114.2° | 109.5° |
| CA | CB | HB | 105.7° | 109.4° |
| CD | CA | HA | 109.0° | 109.5° |
| CA | CD | CE | 113.8° | 109.5° |
| CA | CD | HD2 | 110.6° | 109.4° |
| CA | CD | HD1 | 110.6° | 109.5° |
| CC | CB | CK | 110.6° | 109.5° |
| CC | CB | HB | 109.6° | 109.5° |
| CB | CC | OA | 118.9° | 120.0° |
| CB | CC | OB | 120.5° | 120.0° |
| CK | CB | HB | 105.7° | 109.5° |
| CB | CK | N | 124.0° | 109.5° |
| CB | CK | HK2 | 107.1° | 109.4° |
| CB | CK | HK1 | 107.1° | 109.5° |
| OA | CC | OB | 120.6° | 120.0° |
| CC | OA | HOA | 118.9° | 120.0° |
| CE | CD | HD2 | 110.7° | 109.5° |
| CE | CD | HD1 | 110.7° | 109.5° |
| CD | CE | HE3 | 113.8° | 109.5° |
| CD | CE | HE2 | 110.6° | 109.5° |
| CD | CE | HE1 | 110.6° | 109.4° |
| HD2 | CD | HD1 | 99.7° | 109.5° |
| HE3 | CE | HE2 | 110.7° | 109.5° |
| HE3 | CE | HE1 | 110.6° | 109.4° |
| HE2 | CE | HE1 | 99.6° | 109.5° |
| N | CK | HK2 | 107.0° | 109.5° |
| N | CK | HK1 | 107.1° | 109.4° |
| CK | N | S | 114.1° | 119.9° |
| CK | N | HN1 | 110.5° | 120.0° |
| HK2 | CK | HK1 | 102.6° | 109.5° |
| S | N | HN1 | 110.5° | 120.0° |
| N | S | OC | 129.0° | 105.8° |
| N | S | OD | 97.9° | 105.8° |
| N | S | CF | 103.2° | 107.4° |
| OC | S | OD | 115.1° | 125.3° |
| OC | S | CF | 103.4° | 105.8° |
| OD | S | CF | 106.3° | 105.8° |
| S | CF | CG1 | 118.6° | 120.0° |
| S | CF | CG2 | 118.5° | 119.9° |
| CG1 | CF | CG2 | 123.0° | 120.1° |
| CF | CG1 | CH1 | 118.0° | 120.0° |
| CF | CG1 | HG1 | 121.1° | 120.0° |
| CF | CG2 | CH2 | 118.3° | 119.9° |
| CF | CG2 | HG2 | 120.9° | 120.0° |
| CH1 | CG1 | HG1 | 120.9° | 120.0° |
| CG1 | CH1 | CI | 119.9° | 120.0° |
| CG1 | CH1 | HH1 | 119.9° | 120.0° |
| CH2 | CG2 | HG2 | 120.8° | 120.0° |
| CG2 | CH2 | CI | 119.8° | 120.0° |
| CG2 | CH2 | HH2 | 119.9° | 120.0° |
| CI | CH1 | HH1 | 120.1° | 120.0° |
| CH1 | CI | CH2 | 121.0° | 120.0° |
| CH1 | CI | CJ | 119.5° | 120.0° |
| CI | CH2 | HH2 | 120.3° | 120.0° |
| CH2 | CI | CJ | 119.5° | 120.0° |
| CI | CJ | HJ3 | 119.6° | 109.4° |
| CI | CJ | HJ2 | 108.6° | 109.5° |
| CI | CJ | HJ1 | 108.6° | 109.4° |
| HJ3 | CJ | HJ2 | 108.5° | 109.5° |
| HJ3 | CJ | HJ1 | 108.6° | 109.5° |
| HJ2 | CJ | HJ1 | 101.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | C | O | H | 180.0° | 180.0° |
| C | CA | CB | CD | 121.4° | 120.0° |
| C | CA | CB | HA | 119.6° | 120.0° |
| C | CA | CD | HA | 119.8° | 120.0° |
| C | CA | CB | CC | 176.4° | 180.0° |
| C | CA | CB | CK | 58.0° | 60.0° |
| C | CA | CB | HB | 57.8° | 60.0° |
| C | CA | CD | CE | 48.5° | 60.0° |
| C | CA | CD | HD2 | 76.8° | 180.0° |
| C | CA | CD | HD1 | 173.7° | 60.0° |
| O | C | CA | CB | 78.4° | 119.9° |
| O | C | CA | CD | 45.0° | 120.0° |
| O | C | CA | HA | 164.2° | 0.0° |
| H | C | CA | CB | 101.6° | 60.1° |
| H | C | CA | CD | 135.0° | 60.0° |
| H | C | CA | HA | 15.8° | 180.0° |
| CB | CA | CD | HA | 117.4° | 120.0° |
| CA | CB | CC | CK | 127.6° | 120.1° |
| CA | CB | CC | HB | 116.2° | 120.0° |
| CA | CB | CK | HB | 115.7° | 120.0° |
| CA | CB | CC | OA | 140.2° | 179.9° |
| CA | CB | CC | OB | 39.9° | 0.0° |
| CB | CA | CD | CE | 171.3° | 179.9° |
| CB | CA | CD | HD2 | 46.0° | 59.9° |
| CB | CA | CD | HD1 | 63.4° | 60.1° |
| CA | CB | CK | N | 68.1° | 180.0° |
| CA | CB | CK | HK2 | 57.1° | 59.9° |
| CA | CB | CK | HK1 | 166.6° | 60.1° |
| CD | CA | CB | CC | 55.0° | 60.0° |
| CD | CA | CB | CK | 179.4° | NaN° |
| CD | CA | CB | HB | 63.6° | 60.0° |
| CA | CD | CE | HD2 | 125.2° | 120.0° |
| CA | CD | CE | HD1 | 125.2° | 120.0° |
| CA | CD | HD2 | HD1 | 116.4° | 120.0° |
| CA | CD | CE | HE3 | 180.0° | 180.0° |
| CA | CD | CE | HE2 | 54.7° | 60.0° |
| CA | CD | CE | HE1 | 54.7° | 60.1° |
| HA | CA | CB | CC | 64.0° | 60.0° |
| HA | CA | CB | CK | 61.6° | 60.0° |
| HA | CA | CB | HB | 177.4° | 180.0° |
| HA | CA | CD | CE | 71.3° | 60.0° |
| HA | CA | CD | HD2 | 163.4° | 60.0° |
| HA | CA | CD | HD1 | 54.0° | 180.0° |
| CC | CB | CK | HB | 118.6° | 120.0° |
| CB | CC | OA | OB | 179.9° | 179.9° |
| CB | CC | OA | HOA | 179.9° | 180.0° |
| CC | CB | CK | N | 166.2° | 60.0° |
| CC | CB | CK | HK2 | 68.5° | 180.0° |
| CC | CB | CK | HK1 | 40.9° | 60.0° |
| CK | CB | CC | OA | 92.2° | 60.0° |
| CK | CB | CC | OB | 87.7° | 120.0° |
| CB | CK | N | HK2 | 125.3° | 120.0° |
| CB | CK | N | HK1 | 125.3° | 120.0° |
| CB | CK | HK2 | HK1 | 112.6° | 120.0° |
| CB | CK | N | S | 59.0° | 180.0° |
| CB | CK | N | HN1 | 175.8° | 0.0° |
| HB | CB | CC | OA | 24.0° | 60.0° |
| HB | CB | CC | OB | 156.1° | 120.0° |
| HB | CB | CK | N | 47.6° | 60.0° |
| HB | CB | CK | HK2 | 172.9° | 60.0° |
| HB | CB | CK | HK1 | 77.6° | 180.0° |
| OB | CC | OA | HOA | 0.0° | 0.1° |
| CE | CD | HD2 | HD1 | 116.6° | 120.0° |
| CD | CE | HE3 | HE2 | 125.3° | 120.1° |
| CD | CE | HE3 | HE1 | 125.2° | 119.9° |
| CD | CE | HE2 | HE1 | 116.5° | 120.0° |
| HD2 | CD | CE | HE3 | 54.7° | 60.1° |
| HD2 | CD | CE | HE2 | 179.9° | 60.0° |
| HD2 | CD | CE | HE1 | 70.5° | 180.0° |
| HD1 | CD | CE | HE3 | 54.8° | 60.0° |
| HD1 | CD | CE | HE2 | 70.5° | 180.0° |
| HD1 | CD | CE | HE1 | 180.0° | 59.9° |
| HE3 | CE | HE2 | HE1 | 116.5° | 119.9° |
| N | CK | HK2 | HK1 | 112.5° | 120.0° |
| CK | N | S | HN1 | 125.2° | 179.9° |
| CK | N | S | OC | 29.0° | 172.7° |
| CK | N | S | OD | 160.5° | 52.6° |
| CK | N | S | CF | 90.6° | 60.0° |
| HK2 | CK | N | S | 175.8° | 60.0° |
| HK2 | CK | N | HN1 | 50.5° | 119.9° |
| HK1 | CK | N | S | 66.3° | 60.0° |
| HK1 | CK | N | HN1 | 58.9° | 120.0° |
| N | S | OC | OD | 125.0° | 123.1° |
| N | S | OC | CF | 119.6° | 113.8° |
| N | S | OD | CF | 106.2° | 113.8° |
| N | S | CF | CG1 | 86.2° | 90.0° |
| N | S | CF | CG2 | 93.9° | 90.3° |
| HN1 | N | S | OC | 154.3° | 7.4° |
| HN1 | N | S | OD | 74.2° | 127.3° |
| HN1 | N | S | CF | 34.6° | 120.0° |
| OC | S | OD | CF | 113.7° | 123.1° |
| OC | S | CF | CG1 | 137.7° | 22.6° |
| OC | S | CF | CG2 | 42.2° | 157.1° |
| OD | S | CF | CG1 | 16.2° | 157.4° |
| OD | S | CF | CG2 | 163.7° | 22.3° |
| S | CF | CG1 | CG2 | 179.9° | 179.7° |
| S | CF | CG1 | CH1 | 179.9° | 180.0° |
| S | CF | CG1 | HG1 | 0.1° | 0.1° |
| S | CF | CG2 | CH2 | 180.0° | 179.8° |
| S | CF | CG2 | HG2 | 0.0° | 0.2° |
| CF | CG1 | CH1 | HG1 | 180.0° | 179.9° |
| CG1 | CF | CG2 | CH2 | 0.1° | 0.5° |
| CG1 | CF | CG2 | HG2 | 179.9° | 179.9° |
| CF | CG1 | CH1 | CI | 0.1° | 0.0° |
| CF | CG1 | CH1 | HH1 | 179.9° | 179.9° |
| CG2 | CF | CG1 | CH1 | 0.1° | 0.3° |
| CG2 | CF | CG1 | HG1 | 179.9° | 179.7° |
| CF | CG2 | CH2 | HG2 | 180.0° | 179.6° |
| CF | CG2 | CH2 | CI | 0.0° | 0.5° |
| CF | CG2 | CH2 | HH2 | 180.0° | 179.7° |
| CG1 | CH1 | CI | HH1 | 180.0° | 179.9° |
| CG1 | CH1 | CI | CH2 | 0.0° | 0.1° |
| CG1 | CH1 | CI | CJ | 179.9° | 179.9° |
| HG1 | CG1 | CH1 | CI | 179.9° | 179.9° |
| HG1 | CG1 | CH1 | HH1 | 0.1° | 0.2° |
| CG2 | CH2 | CI | CH1 | 0.0° | 0.2° |
| CG2 | CH2 | CI | HH2 | 180.0° | 179.8° |
| CG2 | CH2 | CI | CJ | 180.0° | 179.9° |
| HG2 | CG2 | CH2 | CI | 180.0° | 180.0° |
| HG2 | CG2 | CH2 | HH2 | 0.0° | 0.1° |
| CH1 | CI | CH2 | CJ | 180.0° | 180.0° |
| CH1 | CI | CH2 | HH2 | 180.0° | 180.0° |
| CH1 | CI | CJ | HJ3 | 180.0° | 90.0° |
| CH1 | CI | CJ | HJ2 | 54.7° | 150.0° |
| CH1 | CI | CJ | HJ1 | 54.7° | 30.0° |
| HH1 | CH1 | CI | CH2 | 180.0° | 180.0° |
| HH1 | CH1 | CI | CJ | 0.1° | 0.0° |
| CH2 | CI | CJ | HJ3 | 0.0° | 90.1° |
| CH2 | CI | CJ | HJ2 | 125.2° | 30.0° |
| CH2 | CI | CJ | HJ1 | 125.3° | 150.0° |
| HH2 | CH2 | CI | CJ | 0.0° | 0.0° |
| CI | CJ | HJ3 | HJ2 | 125.3° | 120.0° |
| CI | CJ | HJ3 | HJ1 | 125.3° | 119.9° |
| CI | CJ | HJ2 | HJ1 | 114.3° | 120.0° |
| HJ3 | CJ | HJ2 | HJ1 | 114.2° | 120.0° |
