PCE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.45Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.50Å | |
| CA | CH | sing | 1.53Å | 1.51Å | |
| CA | HA | sing | 1.09Å | 1.11Å | |
| CB | CG | sing | 1.53Å | 1.52Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CB | HB3 | sing | 1.09Å | 1.11Å | |
| CG | CD1 | sing | 1.53Å | 1.53Å | |
| CG | CD2 | sing | 1.53Å | 1.53Å | |
| CG | HG | sing | 1.09Å | 1.12Å | |
| CD1 | CE1 | sing | 1.53Å | 1.54Å | |
| CD1 | HD12 | sing | 1.09Å | 1.12Å | |
| CD1 | HD13 | sing | 1.09Å | 1.12Å | |
| CD2 | CE2 | sing | 1.53Å | 1.54Å | |
| CD2 | HD23 | sing | 1.09Å | 1.12Å | |
| CD2 | HD22 | sing | 1.09Å | 1.11Å | |
| CE1 | CZ | sing | 1.53Å | 1.52Å | |
| CE1 | HE12 | sing | 1.09Å | 1.11Å | |
| CE1 | HE13 | sing | 1.09Å | 1.12Å | |
| CE2 | CZ | sing | 1.53Å | 1.53Å | |
| CE2 | HE23 | sing | 1.09Å | 1.12Å | |
| CE2 | HE22 | sing | 1.09Å | 1.12Å | |
| CZ | HZ2 | sing | 1.09Å | 1.11Å | |
| CZ | HZ3 | sing | 1.09Å | 1.11Å | |
| CH | OH | sing | 1.43Å | 1.43Å | |
| CH | CM | sing | 1.53Å | 1.49Å | |
| CH | HH | sing | 1.09Å | 1.12Å | |
| OH | HO | sing | 0.97Å | 0.95Å | |
| CM | CA2 | sing | 1.53Å | 1.45Å | |
| CM | HM1 | sing | 1.09Å | 1.11Å | |
| CM | HM2 | sing | 1.09Å | 1.12Å | |
| CA2 | CB2 | sing | 1.53Å | 1.47Å | |
| CA2 | C | sing | 1.51Å | 1.48Å | |
| CA2 | HA2 | sing | 1.09Å | 1.12Å | |
| CB2 | CG2 | sing | 1.47Å | 1.55Å | |
| CB2 | HB21 | sing | 1.09Å | 1.12Å | |
| CB2 | HB22 | sing | 1.09Å | 1.11Å | |
| CG2 | CD3 | trip | 1.17Å | 1.21Å | |
| CD3 | HD31 | sing | 1.05Å | 1.09Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.34Å | 1.76Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 114.7° | 106.7° |
| CA | N | H2 | 110.3° | 106.7° |
| N | CA | CB | 114.7° | 109.5° |
| N | CA | CH | 113.4° | 109.5° |
| N | CA | HA | 105.0° | 109.4° |
| H | N | H2 | 110.3° | 106.7° |
| CB | CA | CH | 115.4° | 109.5° |
| CB | CA | HA | 102.3° | 109.5° |
| CA | CB | CG | 113.4° | 109.5° |
| CA | CB | HB2 | 110.7° | 109.5° |
| CA | CB | HB3 | 110.8° | 109.5° |
| CH | CA | HA | 104.0° | 109.5° |
| CA | CH | OH | 112.0° | 109.5° |
| CA | CH | CM | 114.4° | 109.5° |
| CA | CH | HH | 104.6° | 109.5° |
| CG | CB | HB2 | 110.8° | 109.5° |
| CG | CB | HB3 | 110.8° | 109.4° |
| CB | CG | CD1 | 116.7° | 109.4° |
| CB | CG | CD2 | 113.8° | 109.5° |
| CB | CG | HG | 100.3° | 109.5° |
| HB2 | CB | HB3 | 99.6° | 109.5° |
| CD1 | CG | CD2 | 108.0° | 109.5° |
| CD1 | CG | HG | 107.1° | 109.4° |
| CG | CD1 | CE1 | 109.5° | 109.5° |
| CG | CD1 | HD12 | 112.2° | 109.5° |
| CG | CD1 | HD13 | 112.2° | 109.4° |
| CD2 | CG | HG | 110.4° | 109.5° |
| CG | CD2 | CE2 | 107.9° | 109.5° |
| CG | CD2 | HD23 | 112.8° | 109.5° |
| CG | CD2 | HD22 | 112.8° | 109.5° |
| CE1 | CD1 | HD12 | 112.2° | 109.5° |
| CE1 | CD1 | HD13 | 112.2° | 109.4° |
| CD1 | CE1 | CZ | 112.0° | 109.5° |
| CD1 | CE1 | HE12 | 111.3° | 109.4° |
| CD1 | CE1 | HE13 | 111.3° | 109.5° |
| HD12 | CD1 | HD13 | 98.2° | 109.4° |
| CE2 | CD2 | HD23 | 112.8° | 109.5° |
| CE2 | CD2 | HD22 | 112.8° | 109.4° |
| CD2 | CE2 | CZ | 111.0° | 109.4° |
| CD2 | CE2 | HE23 | 111.6° | 109.5° |
| CD2 | CE2 | HE22 | 111.6° | 109.5° |
| HD23 | CD2 | HD22 | 97.7° | 109.4° |
| CZ | CE1 | HE12 | 111.2° | 109.5° |
| CZ | CE1 | HE13 | 111.2° | 109.5° |
| CE1 | CZ | CE2 | 110.6° | 109.5° |
| CE1 | CZ | HZ2 | 111.8° | 109.5° |
| CE1 | CZ | HZ3 | 111.8° | 109.5° |
| HE12 | CE1 | HE13 | 99.1° | 109.5° |
| CZ | CE2 | HE23 | 111.7° | 109.5° |
| CZ | CE2 | HE22 | 111.7° | 109.5° |
| CE2 | CZ | HZ2 | 111.7° | 109.5° |
| CE2 | CZ | HZ3 | 111.7° | 109.5° |
| HE23 | CE2 | HE22 | 98.7° | 109.5° |
| HZ2 | CZ | HZ3 | 98.7° | 109.4° |
| OH | CH | CM | 111.1° | 109.4° |
| OH | CH | HH | 108.5° | 109.5° |
| CH | OH | HO | 112.0° | 106.9° |
| CM | CH | HH | 105.7° | 109.5° |
| CH | CM | CA2 | 128.6° | 109.6° |
| CH | CM | HM1 | 105.5° | 109.5° |
| CH | CM | HM2 | 105.5° | 109.5° |
| CA2 | CM | HM1 | 105.6° | 109.4° |
| CA2 | CM | HM2 | 105.5° | 109.5° |
| CM | CA2 | CB2 | 121.7° | 109.5° |
| CM | CA2 | C | 119.1° | 109.5° |
| CM | CA2 | HA2 | 82.9° | 109.4° |
| HM1 | CM | HM2 | 103.8° | 109.4° |
| CB2 | CA2 | C | 119.0° | 109.5° |
| CB2 | CA2 | HA2 | 83.5° | 109.5° |
| CA2 | CB2 | CG2 | 110.9° | 109.5° |
| CA2 | CB2 | HB21 | 111.7° | 109.5° |
| CA2 | CB2 | HB22 | 111.7° | 109.5° |
| C | CA2 | HA2 | 109.1° | 109.5° |
| CA2 | C | O | 114.3° | 120.0° |
| CA2 | C | OXT | 86.3° | 120.0° |
| CG2 | CB2 | HB21 | 111.6° | 109.4° |
| CG2 | CB2 | HB22 | 111.7° | 109.4° |
| CB2 | CG2 | CD3 | 147.5° | 180.0° |
| HB21 | CB2 | HB22 | 98.7° | 109.5° |
| CG2 | CD3 | HD31 | 180.0° | 180.0° |
| O | C | OXT | 138.5° | 120.0° |
| C | OXT | HXT | 86.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 125.3° | 113.8° |
| N | CA | CB | CH | 134.7° | 120.0° |
| N | CA | CB | HA | 113.0° | 120.0° |
| N | CA | CH | HA | 113.5° | 120.0° |
| N | CA | CB | CG | 37.3° | 60.0° |
| N | CA | CB | HB2 | 87.9° | 60.0° |
| N | CA | CB | HB3 | 162.6° | 180.0° |
| N | CA | CH | OH | 94.9° | 180.0° |
| N | CA | CH | CM | 137.6° | 60.0° |
| N | CA | CH | HH | 22.4° | 60.0° |
| H | N | CA | CB | 180.0° | 60.0° |
| H | N | CA | CH | 44.4° | 60.0° |
| H | N | CA | HA | 68.5° | 180.0° |
| H2 | N | CA | CB | 54.7° | 53.8° |
| H2 | N | CA | CH | 169.7° | 173.8° |
| H2 | N | CA | HA | 56.8° | 66.2° |
| CB | CA | CH | HA | 111.3° | 120.0° |
| CA | CB | CG | HB2 | 125.2° | 120.0° |
| CA | CB | CG | HB3 | 125.3° | 119.9° |
| CA | CB | HB2 | HB3 | 116.6° | 120.0° |
| CA | CB | CG | CD1 | 84.9° | 179.9° |
| CA | CB | CG | CD2 | 148.2° | 60.0° |
| CA | CB | CG | HG | 30.3° | 60.1° |
| CB | CA | CH | OH | 40.4° | 60.0° |
| CB | CA | CH | CM | 87.1° | 180.0° |
| CB | CA | CH | HH | 157.7° | 60.0° |
| CH | CA | CB | CG | 172.0° | 180.0° |
| CH | CA | CB | HB2 | 46.8° | 60.0° |
| CH | CA | CB | HB3 | 62.7° | 60.0° |
| CA | CH | OH | CM | 129.3° | 120.1° |
| CA | CH | OH | HH | 114.9° | 120.0° |
| CA | CH | CM | HH | 114.6° | 120.0° |
| CA | CH | OH | HO | 179.9° | 64.0° |
| CA | CH | CM | CA2 | 95.0° | 175.5° |
| CA | CH | CM | HM1 | 30.3° | 55.6° |
| CA | CH | CM | HM2 | 139.8° | 64.3° |
| HA | CA | CB | CG | 75.7° | 59.9° |
| HA | CA | CB | HB2 | 159.0° | 180.0° |
| HA | CA | CB | HB3 | 49.5° | 60.0° |
| HA | CA | CH | OH | 151.7° | 60.0° |
| HA | CA | CH | CM | 24.2° | 60.0° |
| HA | CA | CH | HH | 91.0° | 180.0° |
| CG | CB | HB2 | HB3 | 116.6° | 120.0° |
| CB | CG | CD1 | CD2 | 129.7° | 120.1° |
| CB | CG | CD1 | HG | 111.3° | 119.9° |
| CB | CG | CD2 | HG | 111.8° | 120.1° |
| CB | CG | CD1 | CE1 | 167.9° | 180.0° |
| CB | CG | CD1 | HD12 | 66.8° | 59.9° |
| CB | CG | CD1 | HD13 | 42.7° | 60.1° |
| CB | CG | CD2 | CE2 | 164.3° | 180.0° |
| CB | CG | CD2 | HD23 | 39.1° | 59.9° |
| CB | CG | CD2 | HD22 | 70.4° | 60.0° |
| HB2 | CB | CG | CD1 | 149.9° | 59.9° |
| HB2 | CB | CG | CD2 | 22.9° | 180.0° |
| HB2 | CB | CG | HG | 94.9° | 59.9° |
| HB3 | CB | CG | CD1 | 40.4° | 60.1° |
| HB3 | CB | CG | CD2 | 86.6° | 59.9° |
| HB3 | CB | CG | HG | 155.6° | 180.0° |
| CD1 | CG | CD2 | HG | 116.8° | 119.9° |
| CG | CD1 | CE1 | HD12 | 125.3° | 120.1° |
| CG | CD1 | CE1 | HD13 | 125.2° | 120.0° |
| CG | CD1 | HD12 | HD13 | 118.1° | 120.0° |
| CD1 | CG | CD2 | CE2 | 64.3° | 60.0° |
| CD1 | CG | CD2 | HD23 | 170.4° | 60.1° |
| CD1 | CG | CD2 | HD22 | 60.9° | 180.0° |
| CG | CD1 | CE1 | CZ | 57.0° | 59.9° |
| CG | CD1 | CE1 | HE12 | 177.7° | 60.0° |
| CG | CD1 | CE1 | HE13 | 68.2° | 179.9° |
| CD2 | CG | CD1 | CE1 | 62.4° | 59.9° |
| CD2 | CG | CD1 | HD12 | 62.9° | 180.0° |
| CD2 | CG | CD1 | HD13 | 172.4° | 60.0° |
| CG | CD2 | CE2 | HD23 | 125.2° | 120.1° |
| CG | CD2 | CE2 | HD22 | 125.3° | 120.0° |
| CG | CD2 | HD23 | HD22 | 118.7° | 120.0° |
| CG | CD2 | CE2 | CZ | 61.1° | 60.0° |
| CG | CD2 | CE2 | HE23 | 64.2° | 60.0° |
| CG | CD2 | CE2 | HE22 | 173.6° | 180.0° |
| HG | CG | CD1 | CE1 | 56.6° | 60.1° |
| HG | CG | CD1 | HD12 | 178.1° | 60.1° |
| HG | CG | CD1 | HD13 | 68.7° | 180.0° |
| HG | CG | CD2 | CE2 | 52.5° | 59.9° |
| HG | CG | CD2 | HD23 | 72.7° | NaN° |
| HG | CG | CD2 | HD22 | 177.7° | 60.0° |
| CE1 | CD1 | HD12 | HD13 | 118.2° | 119.9° |
| CD1 | CE1 | CZ | HE12 | 125.3° | 119.9° |
| CD1 | CE1 | CZ | HE13 | 125.2° | 120.0° |
| CD1 | CE1 | HE12 | HE13 | 117.2° | 120.0° |
| CD1 | CE1 | CZ | CE2 | 52.8° | 60.0° |
| CD1 | CE1 | CZ | HZ2 | 72.4° | 180.0° |
| CD1 | CE1 | CZ | HZ3 | 178.0° | 60.1° |
| HD12 | CD1 | CE1 | CZ | 68.2° | 179.9° |
| HD12 | CD1 | CE1 | HE12 | 57.0° | 60.1° |
| HD12 | CD1 | CE1 | HE13 | 166.5° | 59.9° |
| HD13 | CD1 | CE1 | CZ | 177.8° | 60.0° |
| HD13 | CD1 | CE1 | HE12 | 52.5° | 180.0° |
| HD13 | CD1 | CE1 | HE13 | 57.0° | 60.0° |
| CE2 | CD2 | HD23 | HD22 | 118.7° | 119.9° |
| CD2 | CE2 | CZ | CE1 | 55.1° | 60.0° |
| CD2 | CE2 | CZ | HE23 | 125.3° | 120.0° |
| CD2 | CE2 | CZ | HE22 | 125.3° | 120.0° |
| CD2 | CE2 | HE23 | HE22 | 117.5° | 120.0° |
| CD2 | CE2 | CZ | HZ2 | 70.1° | 180.0° |
| CD2 | CE2 | CZ | HZ3 | 179.6° | 60.0° |
| HD23 | CD2 | CE2 | CZ | 173.6° | 60.0° |
| HD23 | CD2 | CE2 | HE23 | 61.1° | 180.0° |
| HD23 | CD2 | CE2 | HE22 | 48.3° | 59.9° |
| HD22 | CD2 | CE2 | CZ | 64.1° | 180.0° |
| HD22 | CD2 | CE2 | HE23 | 170.6° | 60.0° |
| HD22 | CD2 | CE2 | HE22 | 61.2° | 60.0° |
| CZ | CE1 | HE12 | HE13 | 117.1° | 120.0° |
| CE1 | CZ | CE2 | HZ2 | 125.2° | 120.0° |
| CE1 | CZ | CE2 | HZ3 | 125.3° | 120.1° |
| CE1 | CZ | CE2 | HE23 | 70.2° | 59.9° |
| CE1 | CZ | CE2 | HE22 | 179.6° | 180.0° |
| CE1 | CZ | HZ2 | HZ3 | 117.8° | 120.0° |
| HE12 | CE1 | CZ | CE2 | 178.1° | 59.9° |
| HE12 | CE1 | CZ | HZ2 | 52.9° | 60.0° |
| HE12 | CE1 | CZ | HZ3 | 56.7° | 180.0° |
| HE13 | CE1 | CZ | CE2 | 72.4° | 180.0° |
| HE13 | CE1 | CZ | HZ2 | 162.4° | 60.0° |
| HE13 | CE1 | CZ | HZ3 | 52.8° | 60.0° |
| CZ | CE2 | HE23 | HE22 | 117.6° | 120.0° |
| CE2 | CZ | HZ2 | HZ3 | 117.6° | 120.0° |
| HE23 | CE2 | CZ | HZ2 | 164.6° | 60.0° |
| HE23 | CE2 | CZ | HZ3 | 55.1° | 180.0° |
| HE22 | CE2 | CZ | HZ2 | 55.1° | 60.0° |
| HE22 | CE2 | CZ | HZ3 | 54.3° | 59.9° |
| OH | CH | CM | HH | 117.5° | 119.9° |
| OH | CH | CM | CA2 | 137.0° | 64.4° |
| OH | CH | CM | HM1 | 97.7° | 175.6° |
| OH | CH | CM | HM2 | 11.8° | 55.7° |
| CM | CH | OH | HO | 50.7° | 56.0° |
| CH | CM | CA2 | HM1 | 125.2° | 120.0° |
| CH | CM | CA2 | HM2 | 125.2° | 120.1° |
| CH | CM | HM1 | HM2 | 110.7° | 120.0° |
| CH | CM | CA2 | CB2 | 31.0° | 64.7° |
| CH | CM | CA2 | C | 143.2° | 175.3° |
| CH | CM | CA2 | HA2 | 108.8° | 55.3° |
| HH | CH | OH | HO | 65.0° | 176.0° |
| HH | CH | CM | CA2 | 19.6° | 55.5° |
| HH | CH | CM | HM1 | 144.8° | 64.5° |
| HH | CH | CM | HM2 | 105.7° | 175.6° |
| CA2 | CM | HM1 | HM2 | 110.8° | 119.9° |
| CM | CA2 | CB2 | C | 174.2° | 120.0° |
| CM | CA2 | CB2 | HA2 | 77.5° | 119.9° |
| CM | CA2 | C | HA2 | 92.5° | 119.9° |
| CM | CA2 | CB2 | CG2 | 93.4° | 179.9° |
| CM | CA2 | CB2 | HB21 | 31.8° | 60.0° |
| CM | CA2 | CB2 | HB22 | 141.3° | 60.1° |
| CM | CA2 | C | O | 102.1° | 35.0° |
| CM | CA2 | C | OXT | 40.5° | 145.1° |
| HM1 | CM | CA2 | CB2 | 156.2° | 55.3° |
| HM1 | CM | CA2 | C | 18.0° | 64.7° |
| HM1 | CM | CA2 | HA2 | 126.0° | 175.3° |
| HM2 | CM | CA2 | CB2 | 94.2° | 175.2° |
| HM2 | CM | CA2 | C | 91.6° | 55.2° |
| HM2 | CM | CA2 | HA2 | 16.4° | 64.8° |
| CB2 | CA2 | C | HA2 | 93.2° | 120.0° |
| CA2 | CB2 | CG2 | HB21 | 125.3° | 120.0° |
| CA2 | CB2 | CG2 | HB22 | 125.3° | 120.0° |
| CA2 | CB2 | HB21 | HB22 | 117.6° | 120.1° |
| CA2 | CB2 | CG2 | CD3 | 51.9° | 106.2° |
| CB2 | CA2 | C | O | 72.3° | 85.1° |
| CB2 | CA2 | C | OXT | 145.1° | 94.9° |
| C | CA2 | CB2 | CG2 | 92.4° | 60.0° |
| C | CA2 | CB2 | HB21 | 142.4° | 180.0° |
| C | CA2 | CB2 | HB22 | 32.9° | 60.0° |
| CA2 | C | O | OXT | 113.9° | 180.0° |
| CA2 | C | OXT | HXT | 180.0° | 180.0° |
| HA2 | CA2 | CB2 | CG2 | 15.9° | 60.0° |
| HA2 | CA2 | CB2 | HB21 | 109.3° | 59.9° |
| HA2 | CA2 | CB2 | HB22 | 141.2° | 180.0° |
| HA2 | CA2 | C | O | 165.4° | 154.9° |
| HA2 | CA2 | C | OXT | 52.0° | 25.1° |
| CG2 | CB2 | HB21 | HB22 | 117.6° | 119.9° |
| CB2 | CG2 | CD3 | HD31 | 82.9° | 29.8° |
| HB21 | CB2 | CG2 | CD3 | 73.3° | 133.8° |
| HB22 | CB2 | CG2 | CD3 | 177.2° | 13.8° |
| O | C | OXT | HXT | 56.6° | 0.0° |
