LYP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.48Å | |
| CA | CB | sing | 1.53Å | 1.54Å | |
| CB | CG | sing | 1.53Å | 1.52Å | |
| CG | CD | sing | 1.53Å | 1.52Å | |
| CD | CE | sing | 1.53Å | 1.53Å | |
| CE | NZ | sing | 1.47Å | 1.50Å | |
| NZ | CM | sing | 1.47Å | 1.49Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| CCA | CCC | sing | 1.53Å | 1.54Å | |
| NZ | CCD | sing | 1.47Å | 1.50Å | |
| CCC | CCD | sing | 1.53Å | 1.53Å | |
| C | OXT | sing | 1.34Å | 1.34Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HBC1 | sing | 1.09Å | 1.10Å | |
| CB | HBC2 | sing | 1.09Å | 1.10Å | |
| CG | HGC1 | sing | 1.09Å | 1.10Å | |
| CG | HGC2 | sing | 1.09Å | 1.10Å | |
| CD | HDC1 | sing | 1.09Å | 1.10Å | |
| CD | HDC2 | sing | 1.09Å | 1.10Å | |
| CE | HEC1 | sing | 1.09Å | 1.10Å | |
| CE | HEC2 | sing | 1.09Å | 1.10Å | |
| CM | HMC1 | sing | 1.09Å | 1.10Å | |
| CM | HMC2 | sing | 1.09Å | 1.10Å | |
| CM | HMC3 | sing | 1.09Å | 1.10Å | |
| CCD | HCD1 | sing | 1.09Å | 1.10Å | |
| CCD | HCD2 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CCA | HCA1 | sing | 1.09Å | 1.10Å | |
| CCA | HCA2 | sing | 1.09Å | 1.10Å | |
| CCA | HCA3 | sing | 1.09Å | 1.10Å | |
| CCC | HCC1 | sing | 1.09Å | 1.10Å | |
| CCC | HCC2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | CA | CB | 113.3° | 109.5° |
| N | CA | C | 114.8° | 109.4° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.0° |
| N | CA | HA | 105.2° | 109.5° |
| CA | CB | CG | 111.8° | 109.5° |
| CB | CA | C | 113.0° | 109.5° |
| CB | CA | HA | 104.6° | 109.5° |
| CA | CB | HBC1 | 108.9° | 109.5° |
| CA | CB | HBC2 | 108.9° | 109.4° |
| CB | CG | CD | 113.7° | 109.5° |
| CG | CB | HBC1 | 108.9° | 109.5° |
| CG | CB | HBC2 | 108.9° | 109.5° |
| CB | CG | HGC1 | 108.4° | 109.5° |
| CB | CG | HGC2 | 108.4° | 109.4° |
| CG | CD | CE | 109.2° | 109.5° |
| CD | CG | HGC1 | 108.4° | 109.5° |
| CD | CG | HGC2 | 108.4° | 109.5° |
| CG | CD | HDC1 | 109.5° | 109.5° |
| CG | CD | HDC2 | 109.5° | 109.5° |
| CD | CE | NZ | 116.9° | 109.5° |
| CE | CD | HDC1 | 109.5° | 109.5° |
| CE | CD | HDC2 | 109.6° | 109.4° |
| CD | CE | HEC1 | 107.6° | 109.5° |
| CD | CE | HEC2 | 107.6° | 109.5° |
| CE | NZ | CM | 109.1° | 111.0° |
| CE | NZ | CCD | 110.1° | 111.0° |
| NZ | CE | HEC1 | 107.6° | 109.5° |
| NZ | CE | HEC2 | 107.6° | 109.4° |
| CM | NZ | CCD | 111.0° | 111.0° |
| NZ | CM | HMC1 | 109.5° | 109.5° |
| NZ | CM | HMC2 | 109.5° | 109.5° |
| NZ | CM | HMC3 | 109.5° | 109.5° |
| CA | C | O | 119.0° | 120.0° |
| CA | C | OXT | 118.2° | 120.0° |
| C | CA | HA | 104.6° | 109.4° |
| O | C | OXT | 122.8° | 120.0° |
| CCA | CCC | CCD | 111.9° | 109.5° |
| CCC | CCA | HCA1 | 109.5° | 109.5° |
| CCC | CCA | HCA2 | 109.5° | 109.5° |
| CCC | CCA | HCA3 | 109.4° | 109.4° |
| CCA | CCC | HCC1 | 108.8° | 109.5° |
| CCA | CCC | HCC2 | 108.8° | 109.5° |
| NZ | CCD | CCC | 109.5° | 109.5° |
| NZ | CCD | HCD1 | 109.4° | 109.5° |
| NZ | CCD | HCD2 | 109.4° | 109.5° |
| CCC | CCD | HCD1 | 109.5° | 109.5° |
| CCC | CCD | HCD2 | 109.5° | 109.5° |
| CCD | CCC | HCC1 | 108.9° | 109.5° |
| CCD | CCC | HCC2 | 108.9° | 109.5° |
| C | OXT | HXT | 109.5° | 117.0° |
| H | N | H2 | 109.5° | 111.0° |
| HBC1 | CB | HBC2 | 109.5° | 109.4° |
| HGC1 | CG | HGC2 | 109.4° | 109.5° |
| HDC1 | CD | HDC2 | 109.5° | 109.5° |
| HEC1 | CE | HEC2 | 109.5° | 109.4° |
| HMC1 | CM | HMC2 | 109.5° | 109.4° |
| HMC1 | CM | HMC3 | 109.4° | 109.4° |
| HMC2 | CM | HMC3 | 109.5° | 109.4° |
| HCD1 | CCD | HCD2 | 109.5° | 109.4° |
| HCA1 | CCA | HCA2 | 109.5° | 109.6° |
| HCA1 | CCA | HCA3 | 109.5° | 109.4° |
| HCA2 | CCA | HCA3 | 109.4° | 109.5° |
| HCC1 | CCC | HCC2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | CA | CB | C | 132.8° | 120.0° |
| N | CA | CB | HA | 114.0° | 120.0° |
| N | CA | CB | CG | 78.1° | 65.0° |
| N | CA | C | HA | 114.8° | 119.9° |
| N | CA | C | O | 110.2° | 20.1° |
| N | CA | C | OXT | 68.7° | 160.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | HBC1 | 42.3° | 55.0° |
| N | CA | CB | HBC2 | 161.6° | 175.0° |
| CA | CB | CG | HBC1 | 120.4° | 120.0° |
| CA | CB | CG | HBC2 | 120.4° | 120.0° |
| CA | CB | CG | CD | 173.8° | 180.0° |
| CB | CA | C | HA | 113.2° | 120.1° |
| CB | CA | C | O | 117.7° | 99.9° |
| CB | CA | C | OXT | 63.3° | 80.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 63.9° |
| CA | CB | HBC1 | HBC2 | 118.9° | 120.0° |
| CA | CB | CG | HGC1 | 53.2° | 60.0° |
| CA | CB | CG | HGC2 | 65.6° | 60.0° |
| CB | CG | CD | HGC1 | 120.6° | 120.1° |
| CB | CG | CD | HGC2 | 120.6° | 119.9° |
| CB | CG | CD | CE | 166.8° | 180.0° |
| CG | CB | CA | C | 149.2° | 175.0° |
| CG | CB | CA | HA | 36.0° | 55.0° |
| CG | CB | HBC1 | HBC2 | 118.9° | 120.0° |
| CB | CG | HGC1 | HGC2 | 118.1° | 120.0° |
| CB | CG | CD | HDC1 | 73.3° | 60.0° |
| CB | CG | CD | HDC2 | 46.8° | 60.1° |
| CG | CD | CE | HDC1 | 119.9° | 120.1° |
| CG | CD | CE | HDC2 | 120.0° | 120.0° |
| CG | CD | CE | NZ | 170.3° | 180.0° |
| CD | CG | CB | HBC1 | 65.8° | 60.0° |
| CD | CG | CB | HBC2 | 53.4° | 60.0° |
| CD | CG | HGC1 | HGC2 | 118.1° | 120.0° |
| CG | CD | HDC1 | HDC2 | 120.1° | 120.0° |
| CG | CD | CE | HEC1 | 68.6° | 60.0° |
| CG | CD | CE | HEC2 | 49.2° | 60.0° |
| CD | CE | NZ | HEC1 | 121.1° | 120.1° |
| CD | CE | NZ | HEC2 | 121.1° | 120.0° |
| CD | CE | NZ | CM | 179.4° | 66.0° |
| CD | CE | NZ | CCD | 57.4° | 170.0° |
| CE | CD | CG | HGC1 | 46.1° | 59.9° |
| CE | CD | CG | HGC2 | 72.6° | 60.1° |
| CE | CD | HDC1 | HDC2 | 120.2° | 119.9° |
| CD | CE | HEC1 | HEC2 | 116.6° | 120.0° |
| CE | NZ | CM | CCD | 121.5° | 124.0° |
| CE | NZ | CCD | CCC | 177.8° | 170.0° |
| NZ | CE | CD | HDC1 | 50.3° | 59.9° |
| NZ | CE | CD | HDC2 | 69.8° | 60.0° |
| NZ | CE | HEC1 | HEC2 | 116.6° | 119.9° |
| CE | NZ | CM | HMC1 | 180.0° | 60.0° |
| CE | NZ | CM | HMC2 | 60.0° | 180.0° |
| CE | NZ | CM | HMC3 | 60.0° | 60.0° |
| CE | NZ | CCD | HCD1 | 62.2° | 50.0° |
| CE | NZ | CCD | HCD2 | 57.8° | 70.0° |
| CM | NZ | CCD | CCC | 56.9° | 66.0° |
| CM | NZ | CE | HEC1 | 58.3° | 173.9° |
| CM | NZ | CE | HEC2 | 59.5° | 54.0° |
| NZ | CM | HMC1 | HMC2 | 120.0° | 120.1° |
| NZ | CM | HMC1 | HMC3 | 120.0° | 120.0° |
| NZ | CM | HMC2 | HMC3 | 120.0° | 120.0° |
| CM | NZ | CCD | HCD1 | 176.9° | 174.0° |
| CM | NZ | CCD | HCD2 | 63.1° | 54.0° |
| CA | C | O | OXT | 178.9° | 179.9° |
| C | CA | N | H | 48.1° | 60.0° |
| C | CA | N | H2 | 71.9° | 176.0° |
| C | CA | CB | HBC1 | 90.5° | 64.9° |
| C | CA | CB | HBC2 | 28.8° | 55.0° |
| CA | C | OXT | HXT | 178.9° | 179.9° |
| O | C | CA | HA | 4.5° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| CCA | CCC | CCD | NZ | 136.0° | 180.0° |
| CCA | CCC | CCD | HCC1 | 120.4° | 120.1° |
| CCA | CCC | CCD | HCC2 | 120.4° | 120.0° |
| CCA | CCC | CCD | HCD1 | 16.0° | 60.0° |
| CCA | CCC | CCD | HCD2 | 104.0° | 59.9° |
| CCC | CCA | HCA1 | HCA2 | 120.0° | 120.1° |
| CCC | CCA | HCA1 | HCA3 | 120.0° | 119.9° |
| CCC | CCA | HCA2 | HCA3 | 119.9° | 119.9° |
| CCA | CCC | HCC1 | HCC2 | 118.9° | 120.0° |
| NZ | CCD | CCC | HCD1 | 120.0° | 120.0° |
| NZ | CCD | CCC | HCD2 | 120.0° | 120.0° |
| CCD | NZ | CE | HEC1 | 63.6° | 49.9° |
| CCD | NZ | CE | HEC2 | 178.5° | 70.0° |
| CCD | NZ | CM | HMC1 | 58.6° | 176.0° |
| CCD | NZ | CM | HMC2 | 61.5° | 56.0° |
| CCD | NZ | CM | HMC3 | 178.5° | 64.0° |
| NZ | CCD | HCD1 | HCD2 | 119.9° | 120.0° |
| NZ | CCD | CCC | HCC1 | 15.7° | 60.0° |
| NZ | CCD | CCC | HCC2 | 103.6° | 60.0° |
| CCC | CCD | HCD1 | HCD2 | 120.0° | 119.9° |
| CCD | CCC | CCA | HCA1 | 180.0° | 59.9° |
| CCD | CCC | CCA | HCA2 | 60.0° | 179.9° |
| CCD | CCC | CCA | HCA3 | 60.0° | 60.0° |
| CCD | CCC | HCC1 | HCC2 | 118.9° | 119.9° |
| OXT | C | CA | HA | 176.5° | 40.1° |
| H | N | CA | HA | 66.3° | 179.9° |
| H2 | N | CA | HA | 173.6° | 56.1° |
| HA | CA | CB | HBC1 | 156.3° | 175.1° |
| HA | CA | CB | HBC2 | 84.4° | 65.0° |
| HBC1 | CB | CG | HGC1 | 173.5° | 180.0° |
| HBC1 | CB | CG | HGC2 | 54.8° | 60.0° |
| HBC2 | CB | CG | HGC1 | 67.2° | 60.0° |
| HBC2 | CB | CG | HGC2 | 174.1° | 180.0° |
| HGC1 | CG | CD | HDC1 | 166.1° | 180.0° |
| HGC1 | CG | CD | HDC2 | 73.8° | 60.0° |
| HGC2 | CG | CD | HDC1 | 47.3° | 60.0° |
| HGC2 | CG | CD | HDC2 | 167.4° | 180.0° |
| HDC1 | CD | CE | HEC1 | 171.4° | 180.0° |
| HDC1 | CD | CE | HEC2 | 70.7° | 60.0° |
| HDC2 | CD | CE | HEC1 | 51.3° | 60.0° |
| HDC2 | CD | CE | HEC2 | 169.2° | 180.0° |
| HMC1 | CM | HMC2 | HMC3 | 120.0° | 119.9° |
| HCD1 | CCD | CCC | HCC1 | 104.3° | 60.1° |
| HCD1 | CCD | CCC | HCC2 | 136.4° | 180.0° |
| HCD2 | CCD | CCC | HCC1 | 135.7° | 180.0° |
| HCD2 | CCD | CCC | HCC2 | 16.4° | 60.1° |
| HCA1 | CCA | HCA2 | HCA3 | 120.0° | 120.0° |
| HCA1 | CCA | CCC | HCC1 | 59.6° | 180.0° |
| HCA1 | CCA | CCC | HCC2 | 59.6° | 60.1° |
| HCA2 | CCA | CCC | HCC1 | 60.4° | 59.9° |
| HCA2 | CCA | CCC | HCC2 | 179.6° | 60.0° |
| HCA3 | CCA | CCC | HCC1 | 179.6° | 60.1° |
| HCA3 | CCA | CCC | HCC2 | 60.4° | 180.0° |
