TPY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | CA | sing | 1.51Å | 1.50Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | H | sing | 1.08Å | 1.10Å | |
| CA | CB | sing | 1.53Å | 1.48Å | |
| CA | CD | sing | 1.53Å | 1.51Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | CC | sing | 1.51Å | 1.50Å | |
| CB | CK | sing | 1.53Å | 1.49Å | |
| CB | HB | sing | 1.09Å | 1.12Å | |
| CC | OA | sing | 1.34Å | 1.26Å | |
| 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 | 1.12Å | |
| CE | HE1 | sing | 1.09Å | 1.12Å | |
| OA | HOA | sing | 0.97Å | 0.95Å | |
| OC | S | doub | 1.42Å | 1.41Å | |
| OD | S | doub | 1.42Å | 1.44Å | |
| S | N | sing | 1.66Å | 1.63Å | |
| S | CF | sing | 1.76Å | 1.76Å | |
| N | CK | sing | 1.46Å | 1.44Å | |
| N | HN1 | sing | 0.97Å | 1.02Å | |
| CK | HK2 | sing | 1.09Å | 1.11Å | |
| CK | HK1 | sing | 1.09Å | 1.12Å | |
| CF | CG1 | doub | 1.38Å | 1.38Å | Aromatic |
| CF | CG2 | sing | 1.38Å | 1.38Å | Aromatic |
| CG1 | CH1 | sing | 1.38Å | 1.39Å | 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 | NJ | sing | 1.48Å | 1.50Å | |
| NJ | OE | sing | 1.22Å | 1.24Å | |
| NJ | OF | doub | 1.22Å | 1.25Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | C | O | 131.1° | 120.0° |
| CA | C | H | 127.1° | 120.0° |
| C | CA | CB | 110.3° | 109.5° |
| C | CA | CD | 109.0° | 109.5° |
| C | CA | HA | 111.3° | 109.5° |
| O | C | H | 101.8° | 120.0° |
| CB | CA | CD | 115.0° | 109.5° |
| CB | CA | HA | 104.7° | 109.5° |
| CA | CB | CC | 111.7° | 109.4° |
| CA | CB | CK | 117.4° | 109.5° |
| CA | CB | HB | 102.5° | 109.4° |
| CD | CA | HA | 106.3° | 109.5° |
| CA | CD | CE | 112.2° | 109.5° |
| CA | CD | HD2 | 111.2° | 109.5° |
| CA | CD | HD1 | 111.2° | 109.5° |
| CC | CB | CK | 110.9° | 109.5° |
| CC | CB | HB | 110.2° | 109.5° |
| CB | CC | OA | 116.1° | 120.0° |
| CB | CC | OB | 122.1° | 120.1° |
| CK | CB | HB | 103.4° | 109.5° |
| CB | CK | N | 120.0° | 109.5° |
| CB | CK | HK2 | 108.5° | 109.4° |
| CB | CK | HK1 | 108.5° | 109.5° |
| OA | CC | OB | 121.9° | 120.0° |
| CC | OA | HOA | 116.1° | 120.0° |
| CE | CD | HD2 | 111.2° | 109.4° |
| CE | CD | HD1 | 111.2° | 109.5° |
| CD | CE | HE3 | 112.1° | 109.5° |
| CD | CE | HE2 | 111.2° | 109.4° |
| CD | CE | HE1 | 111.2° | 109.5° |
| HD2 | CD | HD1 | 99.2° | 109.5° |
| HE3 | CE | HE2 | 111.3° | 109.4° |
| HE3 | CE | HE1 | 111.2° | 109.5° |
| HE2 | CE | HE1 | 99.1° | 109.5° |
| OC | S | OD | 117.3° | 125.4° |
| OC | S | N | 110.8° | 105.8° |
| OC | S | CF | 115.6° | 105.8° |
| OD | S | N | 108.6° | 105.8° |
| OD | S | CF | 101.0° | 105.8° |
| N | S | CF | 102.2° | 107.4° |
| S | N | CK | 124.1° | 120.0° |
| S | N | HN1 | 107.0° | 120.0° |
| S | CF | CG1 | 120.3° | 120.0° |
| S | CF | CG2 | 119.2° | 120.0° |
| CK | N | HN1 | 107.1° | 120.0° |
| N | CK | HK2 | 108.4° | 109.4° |
| N | CK | HK1 | 108.4° | 109.5° |
| HK2 | CK | HK1 | 101.5° | 109.5° |
| CG1 | CF | CG2 | 120.5° | 120.0° |
| CF | CG1 | CH1 | 118.6° | 120.0° |
| CF | CG1 | HG1 | 120.5° | 120.0° |
| CF | CG2 | CH2 | 120.2° | 120.0° |
| CF | CG2 | HG2 | 119.9° | 120.1° |
| CH1 | CG1 | HG1 | 120.9° | 120.0° |
| CG1 | CH1 | CI | 121.5° | 120.0° |
| CG1 | CH1 | HH1 | 119.4° | 120.0° |
| CH2 | CG2 | HG2 | 120.0° | 120.0° |
| CG2 | CH2 | CI | 120.4° | 120.0° |
| CG2 | CH2 | HH2 | 120.0° | 120.0° |
| CI | CH1 | HH1 | 119.1° | 120.1° |
| CH1 | CI | CH2 | 118.9° | 120.0° |
| CH1 | CI | NJ | 117.3° | 120.0° |
| CI | CH2 | HH2 | 119.7° | 120.0° |
| CH2 | CI | NJ | 123.8° | 120.0° |
| CI | NJ | OE | 118.5° | 120.0° |
| CI | NJ | OF | 110.4° | 120.0° |
| OE | NJ | OF | 131.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | C | O | H | 180.0° | 179.9° |
| C | CA | CB | CD | 123.8° | 120.0° |
| C | CA | CB | HA | 119.9° | 120.0° |
| C | CA | CD | HA | 120.1° | 120.0° |
| C | CA | CB | CC | 179.0° | 179.9° |
| C | CA | CB | CK | 49.4° | 59.9° |
| C | CA | CB | HB | 63.0° | 60.0° |
| C | CA | CD | CE | 50.2° | 65.0° |
| C | CA | CD | HD2 | 75.0° | 55.0° |
| C | CA | CD | HD1 | 175.5° | 175.0° |
| O | C | CA | CB | 69.1° | 120.0° |
| O | C | CA | CD | 58.1° | 120.0° |
| O | C | CA | HA | 175.0° | 0.0° |
| H | C | CA | CB | 110.8° | 60.1° |
| H | C | CA | CD | 121.9° | 60.0° |
| H | C | CA | HA | 5.0° | 180.0° |
| CB | CA | CD | HA | 115.4° | 120.0° |
| CA | CB | CC | CK | 132.9° | 120.0° |
| CA | CB | CC | HB | 113.2° | 120.0° |
| CA | CB | CK | HB | 111.9° | 120.0° |
| CA | CB | CC | OA | 145.6° | 180.0° |
| CA | CB | CC | OB | 35.2° | 0.0° |
| CB | CA | CD | CE | 174.8° | 175.0° |
| CB | CA | CD | HD2 | 49.5° | 65.0° |
| CB | CA | CD | HD1 | 59.9° | 55.0° |
| CA | CB | CK | N | 55.8° | 175.0° |
| CA | CB | CK | HK2 | 69.5° | 65.1° |
| CA | CB | CK | HK1 | 179.0° | 55.0° |
| CD | CA | CB | CC | 57.1° | 60.0° |
| CD | CA | CB | CK | 173.3° | 180.0° |
| CD | CA | CB | HB | 60.9° | 60.0° |
| CA | CD | CE | HD2 | 125.2° | 120.0° |
| CA | CD | CE | HD1 | 125.3° | 120.0° |
| CA | CD | HD2 | HD1 | 117.1° | 120.0° |
| CA | CD | CE | HE3 | 180.0° | 60.0° |
| CA | CD | CE | HE2 | 54.7° | 60.0° |
| CA | CD | CE | HE1 | 54.7° | 180.0° |
| HA | CA | CB | CC | 59.1° | 60.0° |
| HA | CA | CB | CK | 70.5° | 60.0° |
| HA | CA | CB | HB | 177.1° | 180.0° |
| HA | CA | CD | CE | 69.8° | 55.0° |
| HA | CA | CD | HD2 | 164.9° | 175.0° |
| HA | CA | CD | HD1 | 55.4° | 65.0° |
| CC | CB | CK | HB | 118.1° | 120.1° |
| CB | CC | OA | OB | 179.2° | 180.0° |
| CB | CC | OA | HOA | 180.0° | 179.9° |
| CC | CB | CK | N | 174.3° | 65.0° |
| CC | CB | CK | HK2 | 60.5° | 54.9° |
| CC | CB | CK | HK1 | 49.0° | 174.9° |
| CK | CB | CC | OA | 81.5° | 60.0° |
| CK | CB | CC | OB | 97.7° | 120.0° |
| CB | CK | N | S | 84.9° | 165.0° |
| CB | CK | N | HK2 | 125.3° | 119.9° |
| CB | CK | N | HK1 | 125.2° | 120.1° |
| CB | CK | N | HN1 | 40.3° | 15.0° |
| CB | CK | HK2 | HK1 | 114.1° | 120.1° |
| HB | CB | CC | OA | 32.4° | 60.0° |
| HB | CB | CC | OB | 148.5° | 120.0° |
| HB | CB | CK | N | 56.1° | 55.1° |
| HB | CB | CK | HK2 | 178.6° | 175.0° |
| HB | CB | CK | HK1 | 69.1° | 65.0° |
| OB | CC | OA | HOA | 0.8° | 0.0° |
| CE | CD | HD2 | HD1 | 117.1° | 120.0° |
| CD | CE | HE3 | HE2 | 125.3° | 120.0° |
| CD | CE | HE3 | HE1 | 125.2° | 120.0° |
| CD | CE | HE2 | HE1 | 117.0° | 120.0° |
| HD2 | CD | CE | HE3 | 54.7° | 60.0° |
| HD2 | CD | CE | HE2 | 179.9° | 180.0° |
| HD2 | CD | CE | HE1 | 70.5° | 60.0° |
| HD1 | CD | CE | HE3 | 54.8° | 180.0° |
| HD1 | CD | CE | HE2 | 70.6° | 60.0° |
| HD1 | CD | CE | HE1 | 180.0° | 60.0° |
| HE3 | CE | HE2 | HE1 | 117.2° | 120.0° |
| OC | S | OD | N | 126.5° | 123.1° |
| OC | S | OD | CF | 126.5° | 123.2° |
| OC | S | N | CF | 123.7° | 112.6° |
| OC | S | N | CK | 12.2° | 177.6° |
| OC | S | N | HN1 | 113.1° | 2.4° |
| OC | S | CF | CG1 | 57.9° | 22.6° |
| OC | S | CF | CG2 | 124.5° | 157.1° |
| OD | S | N | CF | 106.2° | 112.6° |
| OD | S | N | CK | 142.4° | 47.6° |
| OD | S | N | HN1 | 17.1° | 132.4° |
| OD | S | CF | CG1 | 174.5° | 157.4° |
| OD | S | CF | CG2 | 3.1° | 22.3° |
| S | N | CK | HN1 | 125.3° | 180.0° |
| S | N | CK | HK2 | 149.7° | 75.0° |
| S | N | CK | HK1 | 40.3° | 45.0° |
| N | S | CF | CG1 | 62.5° | 90.0° |
| N | S | CF | CG2 | 115.1° | 90.3° |
| CF | S | N | CK | 111.4° | 65.0° |
| CF | S | N | HN1 | 123.3° | 115.0° |
| S | CF | CG1 | CG2 | 177.5° | 179.7° |
| S | CF | CG1 | CH1 | 178.3° | 180.0° |
| S | CF | CG1 | HG1 | 1.7° | 0.1° |
| S | CF | CG2 | CH2 | 179.0° | 179.8° |
| S | CF | CG2 | HG2 | 1.0° | 0.3° |
| N | CK | HK2 | HK1 | 114.1° | 120.0° |
| HN1 | N | CK | HK2 | 85.0° | 105.0° |
| HN1 | N | CK | HK1 | 165.6° | 135.0° |
| CF | CG1 | CH1 | HG1 | 180.0° | 179.9° |
| CG1 | CF | CG2 | CH2 | 1.5° | 0.5° |
| CG1 | CF | CG2 | HG2 | 178.5° | 180.0° |
| CF | CG1 | CH1 | CI | 0.1° | 0.1° |
| CF | CG1 | CH1 | HH1 | 179.9° | 180.0° |
| CG2 | CF | CG1 | CH1 | 0.8° | 0.3° |
| CG2 | CF | CG1 | HG1 | 179.2° | 179.8° |
| CF | CG2 | CH2 | HG2 | 180.0° | 179.5° |
| CF | CG2 | CH2 | CI | 1.2° | 0.5° |
| CF | CG2 | CH2 | HH2 | 178.7° | 179.7° |
| CG1 | CH1 | CI | HH1 | 180.0° | 180.0° |
| CG1 | CH1 | CI | CH2 | 0.4° | 0.0° |
| CG1 | CH1 | CI | NJ | 179.9° | 179.9° |
| HG1 | CG1 | CH1 | CI | 179.9° | 180.0° |
| HG1 | CG1 | CH1 | HH1 | 0.1° | 0.0° |
| CG2 | CH2 | CI | CH1 | 0.3° | 0.2° |
| CG2 | CH2 | CI | HH2 | 180.0° | 179.8° |
| CG2 | CH2 | CI | NJ | 179.4° | 179.8° |
| HG2 | CG2 | CH2 | CI | 178.8° | 180.0° |
| HG2 | CG2 | CH2 | HH2 | 1.3° | 0.2° |
| CH1 | CI | CH2 | NJ | 179.7° | 179.9° |
| CH1 | CI | CH2 | HH2 | 179.7° | 180.0° |
| CH1 | CI | NJ | OE | 179.5° | 0.1° |
| CH1 | CI | NJ | OF | 0.6° | 180.0° |
| HH1 | CH1 | CI | CH2 | 179.7° | 180.0° |
| HH1 | CH1 | CI | NJ | 0.1° | 0.1° |
| CH2 | CI | NJ | OE | 0.2° | 180.0° |
| CH2 | CI | NJ | OF | 179.7° | 0.1° |
| HH2 | CH2 | CI | NJ | 0.6° | 0.1° |
| CI | NJ | OE | OF | 179.9° | 179.9° |
