PYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.35Å | 1.38Å | |
| N | H | sing | 1.03Å | 1.02Å | |
| N | HN2 | sing | 1.03Å | 1.02Å | |
| CA | CB1 | sing | 1.42Å | 1.41Å | Aromatic |
| CA | CB | doub | 1.38Å | 1.40Å | Aromatic |
| CB1 | CG1 | doub | 1.38Å | 1.40Å | Aromatic |
| CB1 | HB1 | sing | 1.08Å | 1.10Å | |
| CB | NG2 | sing | 1.37Å | 1.42Å | Aromatic |
| CB | HB | sing | 1.08Å | 1.10Å | |
| CG1 | NG2 | sing | 1.37Å | 1.43Å | Aromatic |
| CG1 | C | sing | 1.43Å | 1.47Å | |
| NG2 | CD | sing | 1.45Å | 1.48Å | |
| CD | HD1 | sing | 1.09Å | 1.11Å | |
| CD | HD2 | sing | 1.09Å | 1.11Å | |
| CD | HD3 | sing | 1.09Å | 1.11Å | |
| C | O | doub | 1.25Å | 1.23Å | |
| C | OXT | sing | 1.37Å | 102.38Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 125.8° | 122.1° |
| CA | N | HN2 | 106.5° | 122.2° |
| N | CA | CB1 | 125.8° | 126.6° |
| N | CA | CB | 126.6° | 126.1° |
| H | N | HN2 | 106.5° | 115.4° |
| CB1 | CA | CB | 107.6° | 107.4° |
| CA | CB1 | CG1 | 108.4° | 107.4° |
| CA | CB1 | HB1 | 126.1° | 126.9° |
| CA | CB | NG2 | 109.2° | 107.8° |
| CA | CB | HB | 124.8° | 131.3° |
| CG1 | CB1 | HB1 | 125.5° | 125.7° |
| CB1 | CG1 | NG2 | 108.2° | 107.8° |
| CB1 | CG1 | C | 129.5° | 127.5° |
| NG2 | CB | HB | 126.0° | 120.9° |
| CB | NG2 | CG1 | 106.6° | 109.6° |
| CB | NG2 | CD | 122.5° | 124.6° |
| NG2 | CG1 | C | 122.3° | 124.6° |
| CG1 | NG2 | CD | 131.0° | 125.8° |
| CG1 | C | O | 115.1° | 126.3° |
| CG1 | C | OXT | 97.5° | 113.4° |
| NG2 | CD | HD1 | 122.4° | 108.0° |
| NG2 | CD | HD2 | 107.5° | 109.4° |
| NG2 | CD | HD3 | 107.6° | 109.3° |
| HD1 | CD | HD2 | 107.6° | 110.5° |
| HD1 | CD | HD3 | 107.7° | 110.6° |
| HD2 | CD | HD3 | 102.2° | 109.1° |
| O | C | OXT | 146.5° | 120.3° |
| C | OXT | HXT | 97.6° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | HN2 | 125.4° | 174.3° |
| N | CA | CB1 | CB | 178.7° | 179.9° |
| N | CA | CB1 | CG1 | 178.7° | 179.9° |
| N | CA | CB1 | HB1 | 1.3° | 0.0° |
| N | CA | CB | NG2 | 178.7° | 180.0° |
| N | CA | CB | HB | 1.4° | 0.1° |
| H | N | CA | CB1 | 180.0° | 145.1° |
| H | N | CA | CB | 1.6° | 34.9° |
| HN2 | N | CA | CB1 | 54.7° | 41.0° |
| HN2 | N | CA | CB | 123.7° | 138.9° |
| CA | CB1 | CG1 | HB1 | 180.0° | 180.0° |
| CB1 | CA | CB | NG2 | 0.0° | 0.0° |
| CB1 | CA | CB | HB | 180.0° | 180.0° |
| CA | CB1 | CG1 | NG2 | 0.0° | 0.0° |
| CA | CB1 | CG1 | C | 179.5° | 180.0° |
| CB | CA | CB1 | CG1 | 0.0° | 0.0° |
| CB | CA | CB1 | HB1 | 180.0° | 180.0° |
| CA | CB | NG2 | HB | 180.0° | 179.9° |
| CA | CB | NG2 | CG1 | 0.1° | 0.1° |
| CA | CB | NG2 | CD | 179.9° | 180.0° |
| CB1 | CG1 | NG2 | CB | 0.1° | 0.1° |
| CB1 | CG1 | NG2 | C | 179.6° | 180.0° |
| CB1 | CG1 | NG2 | CD | 179.9° | 180.0° |
| CB1 | CG1 | C | O | 169.7° | 150.0° |
| CB1 | CG1 | C | OXT | 17.9° | 30.1° |
| HB1 | CB1 | CG1 | NG2 | 179.9° | 180.0° |
| HB1 | CB1 | CG1 | C | 0.5° | 0.0° |
| CB | NG2 | CG1 | CD | 179.8° | 180.0° |
| CB | NG2 | CG1 | C | 179.5° | 180.0° |
| CB | NG2 | CD | HD1 | 180.0° | 175.8° |
| CB | NG2 | CD | HD2 | 54.8° | 63.9° |
| CB | NG2 | CD | HD3 | 54.7° | 55.4° |
| HB | CB | NG2 | CG1 | 180.0° | 180.0° |
| HB | CB | NG2 | CD | 0.1° | 0.0° |
| CG1 | NG2 | CD | HD1 | 0.2° | 4.2° |
| CG1 | NG2 | CD | HD2 | 125.4° | 116.1° |
| CG1 | NG2 | CD | HD3 | 125.1° | 124.5° |
| NG2 | CG1 | C | O | 9.8° | 29.9° |
| NG2 | CG1 | C | OXT | 162.7° | 149.9° |
| C | CG1 | NG2 | CD | 0.3° | 0.0° |
| CG1 | C | O | OXT | 166.3° | 179.9° |
| CG1 | C | OXT | HXT | 180.0° | 179.9° |
| NG2 | CD | HD1 | HD2 | 125.2° | 119.6° |
| NG2 | CD | HD1 | HD3 | 125.3° | 119.5° |
| NG2 | CD | HD2 | HD3 | 113.1° | 119.5° |
| HD1 | CD | HD2 | HD3 | 113.2° | 121.7° |
| O | C | OXT | HXT | 12.4° | 0.0° |
