PYL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CB2 | CG2 | sing | 1.53Å | 1.53Å | |
| CB2 | HB12 | sing | 1.09Å | 1.10Å | |
| CB2 | HB22 | sing | 1.09Å | 1.10Å | |
| CB2 | HB32 | sing | 1.09Å | 1.10Å | |
| CG2 | CD2 | sing | 1.55Å | 1.53Å | |
| CG2 | CA2 | sing | 1.55Å | 1.53Å | |
| CG2 | HG22 | sing | 1.09Å | 1.10Å | |
| CD2 | CE2 | sing | 1.51Å | 1.53Å | |
| CD2 | HD32 | sing | 1.09Å | 1.10Å | |
| CD2 | HD22 | sing | 1.09Å | 1.10Å | |
| CE2 | N2 | doub | 1.27Å | 1.33Å | |
| CE2 | HE22 | sing | 1.08Å | 1.08Å | |
| N2 | CA2 | sing | 1.47Å | 1.47Å | |
| CA2 | C2 | sing | 1.51Å | 1.53Å | |
| CA2 | HA2 | sing | 1.09Å | 1.10Å | |
| C2 | NZ | sing | 1.35Å | 1.33Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| NZ | CE | sing | 1.47Å | 1.47Å | |
| NZ | HZ | sing | 0.97Å | 1.00Å | |
| CE | CD | sing | 1.53Å | 1.53Å | |
| CE | HE3 | sing | 1.09Å | 1.10Å | |
| CE | HE2 | sing | 1.09Å | 1.10Å | |
| CD | CG | sing | 1.53Å | 1.53Å | |
| CD | HD3 | sing | 1.09Å | 1.10Å | |
| CD | HD2 | sing | 1.09Å | 1.10Å | |
| CG | CB | sing | 1.53Å | 1.53Å | |
| CG | HG3 | sing | 1.09Å | 1.10Å | |
| CG | HG2 | sing | 1.09Å | 1.10Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| C | O | doub | 1.21Å | 1.25Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CG2 | CB2 | HB12 | 109.5° | 109.4° |
| CG2 | CB2 | HB22 | 109.5° | 109.5° |
| CG2 | CB2 | HB32 | 109.5° | 109.5° |
| CB2 | CG2 | CD2 | 112.7° | 111.2° |
| CB2 | CG2 | CA2 | 114.3° | 111.2° |
| CB2 | CG2 | HG22 | 109.5° | 110.9° |
| HB12 | CB2 | HB22 | 109.5° | 109.5° |
| HB12 | CB2 | HB32 | 109.5° | 109.5° |
| HB22 | CB2 | HB32 | 109.4° | 109.5° |
| CD2 | CG2 | CA2 | 100.8° | 100.8° |
| CD2 | CG2 | HG22 | 109.6° | 111.2° |
| CG2 | CD2 | CE2 | 101.0° | 103.8° |
| CG2 | CD2 | HD32 | 111.6° | 110.6° |
| CG2 | CD2 | HD22 | 111.5° | 110.6° |
| CA2 | CG2 | HG22 | 109.6° | 111.2° |
| CG2 | CA2 | N2 | 103.3° | 105.0° |
| CG2 | CA2 | C2 | 111.8° | 110.4° |
| CG2 | CA2 | HA2 | 110.0° | 110.3° |
| CE2 | CD2 | HD32 | 111.5° | 110.6° |
| CE2 | CD2 | HD22 | 111.5° | 110.6° |
| CD2 | CE2 | N2 | 109.7° | 111.2° |
| CD2 | CE2 | HE22 | 125.2° | 124.4° |
| HD32 | CD2 | HD22 | 109.5° | 110.5° |
| N2 | CE2 | HE22 | 125.1° | 124.3° |
| CE2 | N2 | CA2 | 110.1° | 112.6° |
| N2 | CA2 | C2 | 110.8° | 110.3° |
| N2 | CA2 | HA2 | 110.8° | 110.3° |
| C2 | CA2 | HA2 | 110.0° | 110.4° |
| CA2 | C2 | NZ | 114.0° | 120.0° |
| CA2 | C2 | O2 | 121.5° | 120.0° |
| NZ | C2 | O2 | 124.5° | 120.0° |
| C2 | NZ | CE | 123.3° | 120.0° |
| C2 | NZ | HZ | 118.4° | 120.0° |
| CE | NZ | HZ | 118.4° | 120.0° |
| NZ | CE | CD | 108.8° | 109.5° |
| NZ | CE | HE3 | 109.6° | 109.4° |
| NZ | CE | HE2 | 109.6° | 109.4° |
| CD | CE | HE3 | 109.7° | 109.5° |
| CD | CE | HE2 | 109.7° | 109.5° |
| CE | CD | CG | 110.8° | 109.5° |
| CE | CD | HD3 | 109.1° | 109.5° |
| CE | CD | HD2 | 109.1° | 109.5° |
| HE3 | CE | HE2 | 109.5° | 109.5° |
| CG | CD | HD3 | 109.1° | 109.5° |
| CG | CD | HD2 | 109.1° | 109.5° |
| CD | CG | CB | 112.0° | 109.5° |
| CD | CG | HG3 | 108.8° | 109.5° |
| CD | CG | HG2 | 108.8° | 109.5° |
| HD3 | CD | HD2 | 109.5° | 109.4° |
| CB | CG | HG3 | 108.8° | 109.4° |
| CB | CG | HG2 | 108.8° | 109.4° |
| CG | CB | CA | 111.5° | 109.5° |
| CG | CB | HB3 | 109.0° | 109.5° |
| CG | CB | HB2 | 109.0° | 109.5° |
| HG3 | CG | HG2 | 109.5° | 109.5° |
| CA | CB | HB3 | 108.9° | 109.4° |
| CA | CB | HB2 | 109.0° | 109.5° |
| CB | CA | C | 109.6° | 109.5° |
| CB | CA | HA | 108.9° | 109.5° |
| CB | CA | N | 110.2° | 109.4° |
| HB3 | CB | HB2 | 109.5° | 109.5° |
| C | CA | HA | 108.9° | 109.5° |
| C | CA | N | 109.6° | 109.5° |
| CA | C | OXT | 116.7° | 120.0° |
| CA | C | O | 117.0° | 120.0° |
| HA | CA | N | 109.6° | 109.5° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.0° |
| OXT | C | O | 126.3° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| H | N | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CG2 | CB2 | HB12 | HB22 | 120.0° | 120.0° |
| CG2 | CB2 | HB12 | HB32 | 120.0° | 120.0° |
| CG2 | CB2 | HB22 | HB32 | 120.0° | 120.0° |
| CB2 | CG2 | CD2 | CA2 | 122.3° | 117.9° |
| CB2 | CG2 | CD2 | HG22 | 122.3° | 124.1° |
| CB2 | CG2 | CA2 | HG22 | 123.4° | 124.1° |
| CB2 | CG2 | CD2 | CE2 | 158.0° | 141.4° |
| CB2 | CG2 | CD2 | HD32 | 39.4° | 22.9° |
| CB2 | CG2 | CD2 | HD22 | 83.4° | 99.9° |
| CB2 | CG2 | CA2 | N2 | 157.9° | 141.9° |
| CB2 | CG2 | CA2 | C2 | 82.9° | 99.2° |
| CB2 | CG2 | CA2 | HA2 | 39.5° | 23.0° |
| HB12 | CB2 | HB22 | HB32 | 120.0° | 120.0° |
| HB12 | CB2 | CG2 | CD2 | 180.0° | 58.6° |
| HB12 | CB2 | CG2 | CA2 | 65.7° | 52.9° |
| HB12 | CB2 | CG2 | HG22 | 57.7° | 177.2° |
| HB22 | CB2 | CG2 | CD2 | 60.0° | 178.5° |
| HB22 | CB2 | CG2 | CA2 | 174.2° | 67.1° |
| HB22 | CB2 | CG2 | HG22 | 62.3° | 57.2° |
| HB32 | CB2 | CG2 | CD2 | 60.0° | 61.4° |
| HB32 | CB2 | CG2 | CA2 | 54.3° | 172.9° |
| HB32 | CB2 | CG2 | HG22 | 177.7° | 62.9° |
| CD2 | CG2 | CA2 | HG22 | 115.5° | 117.9° |
| CG2 | CD2 | CE2 | HD32 | 118.6° | 118.6° |
| CG2 | CD2 | CE2 | HD22 | 118.6° | 118.7° |
| CG2 | CD2 | HD32 | HD22 | 123.9° | 122.9° |
| CG2 | CD2 | CE2 | N2 | 23.6° | 15.9° |
| CG2 | CD2 | CE2 | HE22 | 156.4° | 164.1° |
| CD2 | CG2 | CA2 | N2 | 36.8° | 23.9° |
| CD2 | CG2 | CA2 | C2 | 156.0° | 142.9° |
| CD2 | CG2 | CA2 | HA2 | 81.6° | 94.9° |
| CA2 | CG2 | CD2 | CE2 | 35.8° | 23.5° |
| CA2 | CG2 | CD2 | HD32 | 82.9° | 95.1° |
| CA2 | CG2 | CD2 | HD22 | 154.4° | 142.1° |
| CG2 | CA2 | N2 | CE2 | 23.7° | 16.2° |
| CG2 | CA2 | N2 | C2 | 119.9° | 118.9° |
| CG2 | CA2 | N2 | HA2 | 117.8° | 118.8° |
| CG2 | CA2 | C2 | HA2 | 122.5° | 122.2° |
| CG2 | CA2 | C2 | NZ | 134.7° | 80.0° |
| CG2 | CA2 | C2 | O2 | 44.3° | 99.9° |
| HG22 | CG2 | CD2 | CE2 | 79.7° | 94.4° |
| HG22 | CG2 | CD2 | HD32 | 161.7° | 147.0° |
| HG22 | CG2 | CD2 | HD22 | 38.9° | 24.2° |
| HG22 | CG2 | CA2 | N2 | 78.7° | 94.0° |
| HG22 | CG2 | CA2 | C2 | 40.5° | 24.9° |
| HG22 | CG2 | CA2 | HA2 | 162.9° | 147.2° |
| CE2 | CD2 | HD32 | HD22 | 123.9° | 122.8° |
| CD2 | CE2 | N2 | HE22 | 180.0° | 180.0° |
| CD2 | CE2 | N2 | CA2 | 0.1° | 0.1° |
| HD32 | CD2 | CE2 | N2 | 95.0° | 102.7° |
| HD32 | CD2 | CE2 | HE22 | 85.0° | 77.3° |
| HD22 | CD2 | CE2 | N2 | 142.2° | 134.5° |
| HD22 | CD2 | CE2 | HE22 | 37.8° | 45.4° |
| CE2 | N2 | CA2 | C2 | 143.6° | 135.1° |
| CE2 | N2 | CA2 | HA2 | 94.1° | 102.7° |
| HE22 | CE2 | N2 | CA2 | 179.9° | 179.9° |
| N2 | CA2 | C2 | HA2 | 122.9° | 122.2° |
| N2 | CA2 | C2 | NZ | 20.0° | 164.4° |
| N2 | CA2 | C2 | O2 | 159.0° | 15.7° |
| CA2 | C2 | NZ | O2 | 178.9° | 179.9° |
| CA2 | C2 | NZ | CE | 179.6° | 180.0° |
| CA2 | C2 | NZ | HZ | 0.5° | 0.1° |
| HA2 | CA2 | C2 | NZ | 102.9° | 42.2° |
| HA2 | CA2 | C2 | O2 | 78.1° | 137.9° |
| C2 | NZ | CE | HZ | 180.0° | 179.9° |
| C2 | NZ | CE | CD | 119.2° | 180.0° |
| C2 | NZ | CE | HE3 | 120.9° | 60.0° |
| C2 | NZ | CE | HE2 | 0.7° | 60.0° |
| O2 | C2 | NZ | CE | 1.5° | 0.1° |
| O2 | C2 | NZ | HZ | 178.5° | 180.0° |
| NZ | CE | CD | HE3 | 119.9° | 120.0° |
| NZ | CE | CD | HE2 | 119.9° | 120.0° |
| NZ | CE | HE3 | HE2 | 120.3° | 120.0° |
| NZ | CE | CD | CG | 63.4° | 180.0° |
| NZ | CE | CD | HD3 | 56.8° | 60.0° |
| NZ | CE | CD | HD2 | 176.3° | 59.9° |
| HZ | NZ | CE | CD | 60.8° | 0.0° |
| HZ | NZ | CE | HE3 | 59.1° | 120.0° |
| HZ | NZ | CE | HE2 | 179.3° | 120.0° |
| CD | CE | HE3 | HE2 | 120.3° | 120.0° |
| CE | CD | CG | HD3 | 120.2° | 120.0° |
| CE | CD | CG | HD2 | 120.2° | 120.0° |
| CE | CD | HD3 | HD2 | 119.4° | 120.0° |
| CE | CD | CG | CB | 171.9° | 180.0° |
| CE | CD | CG | HG3 | 67.7° | 60.0° |
| CE | CD | CG | HG2 | 51.5° | 60.0° |
| HE3 | CE | CD | CG | 176.7° | 60.0° |
| HE3 | CE | CD | HD3 | 63.1° | 179.9° |
| HE3 | CE | CD | HD2 | 56.5° | 60.0° |
| HE2 | CE | CD | CG | 56.5° | 60.0° |
| HE2 | CE | CD | HD3 | 176.7° | 60.0° |
| HE2 | CE | CD | HD2 | 63.8° | 179.9° |
| CG | CD | HD3 | HD2 | 119.4° | 120.0° |
| CD | CG | CB | HG3 | 120.4° | 120.0° |
| CD | CG | CB | HG2 | 120.4° | 120.0° |
| CD | CG | HG3 | HG2 | 118.8° | 120.1° |
| CD | CG | CB | CA | 66.9° | 180.0° |
| CD | CG | CB | HB3 | 53.4° | 60.0° |
| CD | CG | CB | HB2 | 172.8° | 60.0° |
| HD3 | CD | CG | CB | 51.7° | 60.0° |
| HD3 | CD | CG | HG3 | 172.1° | 180.0° |
| HD3 | CD | CG | HG2 | 68.7° | 60.0° |
| HD2 | CD | CG | CB | 67.9° | 60.0° |
| HD2 | CD | CG | HG3 | 52.5° | 60.0° |
| HD2 | CD | CG | HG2 | 171.7° | 180.0° |
| CB | CG | HG3 | HG2 | 118.8° | 120.0° |
| CG | CB | CA | HB3 | 120.3° | 120.0° |
| CG | CB | CA | HB2 | 120.3° | 120.1° |
| CG | CB | HB3 | HB2 | 119.1° | 120.1° |
| CG | CB | CA | C | 176.3° | 175.0° |
| CG | CB | CA | HA | 57.3° | 55.0° |
| CG | CB | CA | N | 63.0° | 65.0° |
| HG3 | CG | CB | CA | 172.7° | 60.0° |
| HG3 | CG | CB | HB3 | 67.0° | 180.0° |
| HG3 | CG | CB | HB2 | 52.4° | 60.0° |
| HG2 | CG | CB | CA | 53.5° | 60.0° |
| HG2 | CG | CB | HB3 | 173.8° | 60.0° |
| HG2 | CG | CB | HB2 | 66.8° | 180.0° |
| CA | CB | HB3 | HB2 | 119.1° | 119.9° |
| CB | CA | C | HA | 119.0° | 120.0° |
| CB | CA | C | N | 121.1° | 120.0° |
| CB | CA | HA | N | 120.7° | 120.0° |
| CB | CA | C | OXT | 87.8° | 80.0° |
| CB | CA | C | O | 92.5° | 100.0° |
| CB | CA | N | H | 180.0° | 176.0° |
| CB | CA | N | H2 | 60.0° | 60.0° |
| HB3 | CB | CA | C | 56.0° | 55.0° |
| HB3 | CB | CA | HA | 63.0° | 65.0° |
| HB3 | CB | CA | N | 176.7° | 175.0° |
| HB2 | CB | CA | C | 63.4° | 65.0° |
| HB2 | CB | CA | HA | 177.6° | 175.0° |
| HB2 | CB | CA | N | 57.3° | 55.0° |
| C | CA | HA | N | 119.9° | 120.0° |
| CA | C | OXT | O | 179.7° | 179.9° |
| CA | C | OXT | HXT | 179.7° | 180.0° |
| C | CA | N | H | 59.3° | 64.0° |
| C | CA | N | H2 | 60.8° | 60.0° |
| HA | CA | C | OXT | 31.2° | 40.0° |
| HA | CA | C | O | 148.6° | 140.0° |
| HA | CA | N | H | 60.1° | 56.0° |
| HA | CA | N | H2 | 179.8° | 180.0° |
| N | CA | C | OXT | 151.1° | 160.0° |
| N | CA | C | O | 28.6° | 20.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
