PBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.44Å | 1.45Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| N | H2 | sing | 1.01Å | 1.02Å | |
| C | O | doub | 1.23Å | 28.05Å | |
| C | CA | sing | 1.52Å | 1.51Å | |
| C | OXT | sing | 1.35Å | 1.33Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CA | HA | sing | 1.10Å | 1.12Å | |
| CB | CG | sing | 1.51Å | 1.50Å | |
| CB | HB2 | sing | 1.10Å | 1.11Å | |
| CB | HB3 | sing | 1.10Å | 1.12Å | |
| CG | CD1 | doub | 1.39Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.39Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.39Å | 1.40Å | Aromatic |
| CD1 | HD1 | sing | 1.09Å | 1.10Å | |
| CD2 | CE2 | doub | 1.40Å | 1.40Å | Aromatic |
| CD2 | HD2 | sing | 1.09Å | 1.10Å | |
| CE1 | CZ | doub | 1.39Å | 1.39Å | Aromatic |
| CE1 | HE1 | sing | 1.09Å | 1.10Å | |
| CE2 | CZ | sing | 1.39Å | 1.39Å | Aromatic |
| CE2 | HE2 | sing | 1.09Å | 1.10Å | |
| CZ | CN1 | sing | 1.45Å | 1.52Å | |
| CN1 | ON2 | doub | 1.24Å | 1.23Å | |
| CN1 | CT | sing | 1.49Å | 1.51Å | |
| CT | CI1 | doub | 1.38Å | 1.40Å | Aromatic |
| CT | CI2 | sing | 1.37Å | 1.39Å | Aromatic |
| CI1 | CK1 | sing | 1.40Å | 1.39Å | Aromatic |
| CI1 | HI1 | sing | 1.09Å | 1.10Å | |
| CI2 | CK2 | doub | 1.39Å | 1.39Å | Aromatic |
| CI2 | HI2 | sing | 1.09Å | 1.10Å | |
| CK1 | CL | doub | 1.39Å | 1.40Å | Aromatic |
| CK1 | HK1 | sing | 1.09Å | 1.10Å | |
| CK2 | CL | sing | 1.40Å | 1.40Å | Aromatic |
| CK2 | HK2 | sing | 1.09Å | 1.10Å | |
| CL | HCL | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | H | 109.2° | 119.0° |
| CA | N | H2 | 112.3° | 119.0° |
| N | CA | C | 109.3° | 111.2° |
| N | CA | CB | 110.8° | 111.1° |
| N | CA | HA | 109.1° | 106.2° |
| H | N | H2 | 112.3° | 120.6° |
| O | C | CA | 57.4° | 123.0° |
| O | C | OXT | 65.2° | 122.2° |
| CA | C | OXT | 115.1° | 114.8° |
| C | CA | CB | 110.5° | 110.0° |
| C | CA | HA | 109.4° | 106.9° |
| C | OXT | HXT | 65.2° | 114.9° |
| CB | CA | HA | 107.8° | 111.3° |
| CA | CB | CG | 113.0° | 113.0° |
| CA | CB | HB2 | 110.9° | 110.4° |
| CA | CB | HB3 | 110.9° | 110.1° |
| CG | CB | HB2 | 110.9° | 108.1° |
| CG | CB | HB3 | 110.9° | 109.7° |
| CB | CG | CD1 | 120.5° | 119.3° |
| CB | CG | CD2 | 120.4° | 119.3° |
| HB2 | CB | HB3 | 99.4° | 105.2° |
| CD1 | CG | CD2 | 119.0° | 121.3° |
| CG | CD1 | CE1 | 120.6° | 119.3° |
| CG | CD1 | HD1 | 119.3° | 121.1° |
| CG | CD2 | CE2 | 120.5° | 119.3° |
| CG | CD2 | HD2 | 119.5° | 121.2° |
| CE1 | CD1 | HD1 | 120.1° | 119.5° |
| CD1 | CE1 | CZ | 120.4° | 120.0° |
| CD1 | CE1 | HE1 | 120.3° | 119.3° |
| CE2 | CD2 | HD2 | 120.0° | 119.5° |
| CD2 | CE2 | CZ | 120.7° | 120.0° |
| CD2 | CE2 | HE2 | 119.8° | 119.3° |
| CZ | CE1 | HE1 | 119.3° | 120.7° |
| CE1 | CZ | CE2 | 118.8° | 120.0° |
| CE1 | CZ | CN1 | 121.1° | 120.0° |
| CZ | CE2 | HE2 | 119.6° | 120.7° |
| CE2 | CZ | CN1 | 120.1° | 120.0° |
| CZ | CN1 | ON2 | 120.4° | 120.3° |
| CZ | CN1 | CT | 121.2° | 122.4° |
| ON2 | CN1 | CT | 118.2° | 117.3° |
| CN1 | CT | CI1 | 122.0° | 118.5° |
| CN1 | CT | CI2 | 118.7° | 118.6° |
| CI1 | CT | CI2 | 119.3° | 122.9° |
| CT | CI1 | CK1 | 120.8° | 118.6° |
| CT | CI1 | HI1 | 119.7° | 122.0° |
| CT | CI2 | CK2 | 120.5° | 118.6° |
| CT | CI2 | HI2 | 119.9° | 122.1° |
| CK1 | CI1 | HI1 | 119.5° | 119.4° |
| CI1 | CK1 | CL | 119.3° | 119.9° |
| CI1 | CK1 | HK1 | 120.3° | 120.0° |
| CK2 | CI2 | HI2 | 119.6° | 119.3° |
| CI2 | CK2 | CL | 120.2° | 120.0° |
| CI2 | CK2 | HK2 | 119.4° | 120.0° |
| CL | CK1 | HK1 | 120.4° | 120.1° |
| CK1 | CL | CK2 | 119.9° | 120.0° |
| CK1 | CL | HCL | 120.0° | 120.0° |
| CL | CK2 | HK2 | 120.4° | 120.0° |
| CK2 | CL | HCL | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | H | H2 | 125.3° | 166.4° |
| N | CA | C | O | 103.1° | 34.5° |
| N | CA | C | CB | 122.2° | 123.5° |
| N | CA | C | HA | 119.3° | 115.5° |
| N | CA | C | OXT | 134.9° | 145.1° |
| N | CA | CB | HA | 119.2° | 118.2° |
| N | CA | CB | CG | 59.6° | 158.2° |
| N | CA | CB | HB2 | 65.7° | 37.0° |
| N | CA | CB | HB3 | 175.2° | 78.8° |
| H | N | CA | C | 180.0° | 92.9° |
| H | N | CA | CB | 58.0° | 144.3° |
| H | N | CA | HA | 60.4° | 23.0° |
| H2 | N | CA | C | 54.7° | 100.5° |
| H2 | N | CA | CB | 67.3° | 22.4° |
| H2 | N | CA | HA | 174.3° | 143.6° |
| O | C | CA | OXT | 31.7° | 179.6° |
| O | C | CA | CB | 134.7° | 89.0° |
| O | C | CA | HA | 16.2° | 150.0° |
| O | C | OXT | HXT | 180.0° | 0.1° |
| C | CA | CB | HA | 119.5° | 118.3° |
| C | CA | CB | CG | 179.2° | 78.3° |
| C | CA | CB | HB2 | 55.6° | 160.6° |
| C | CA | CB | HB3 | 53.9° | 44.8° |
| CA | C | OXT | HXT | 150.8° | 179.6° |
| OXT | C | CA | CB | 103.0° | 91.4° |
| OXT | C | CA | HA | 15.5° | 29.6° |
| CA | CB | CG | HB2 | 125.3° | 122.5° |
| CA | CB | CG | HB3 | 125.3° | 123.3° |
| CA | CB | HB2 | HB3 | 116.8° | 118.8° |
| CA | CB | CG | CD1 | 87.7° | 90.0° |
| CA | CB | CG | CD2 | 89.8° | 90.1° |
| HA | CA | CB | CG | 59.7° | 40.0° |
| HA | CA | CB | HB2 | 175.1° | 81.1° |
| HA | CA | CB | HB3 | 65.6° | 163.1° |
| CG | CB | HB2 | HB3 | 116.8° | 117.2° |
| CB | CG | CD1 | CD2 | 177.6° | 179.9° |
| CB | CG | CD1 | CE1 | 177.6° | 180.0° |
| CB | CG | CD1 | HD1 | 2.4° | 0.1° |
| CB | CG | CD2 | CE2 | 177.4° | 180.0° |
| CB | CG | CD2 | HD2 | 2.6° | 0.1° |
| HB2 | CB | CG | CD1 | 37.5° | 147.5° |
| HB2 | CB | CG | CD2 | 144.9° | 32.4° |
| HB3 | CB | CG | CD1 | 147.0° | 33.3° |
| HB3 | CB | CG | CD2 | 35.4° | 146.7° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG | CD2 | CE2 | 0.2° | 0.1° |
| CD1 | CG | CD2 | HD2 | 179.8° | 180.0° |
| CG | CD1 | CE1 | CZ | 0.2° | 0.1° |
| CG | CD1 | CE1 | HE1 | 179.8° | 179.9° |
| CD2 | CG | CD1 | CE1 | 0.0° | 0.1° |
| CD2 | CG | CD1 | HD1 | 180.0° | 180.0° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.9° |
| CG | CD2 | CE2 | CZ | 0.1° | 0.0° |
| CG | CD2 | CE2 | HE2 | 179.9° | 179.9° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.2° | 0.1° |
| CD1 | CE1 | CZ | CN1 | 179.5° | 179.9° |
| HD1 | CD1 | CE1 | CZ | 179.8° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.2° | 0.0° |
| CD2 | CE2 | CZ | CE1 | 0.1° | 0.0° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | CN1 | 179.6° | 180.0° |
| HD2 | CD2 | CE2 | CZ | 179.9° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.2° | 0.0° |
| CE1 | CZ | CE2 | CN1 | 179.7° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 180.0° | 179.9° |
| CE1 | CZ | CN1 | ON2 | 160.7° | 90.0° |
| CE1 | CZ | CN1 | CT | 24.7° | 89.9° |
| HE1 | CE1 | CZ | CE2 | 179.8° | 179.9° |
| HE1 | CE1 | CZ | CN1 | 0.5° | 0.1° |
| CE2 | CZ | CN1 | ON2 | 18.9° | 90.0° |
| CE2 | CZ | CN1 | CT | 155.6° | 90.1° |
| HE2 | CE2 | CZ | CN1 | 0.4° | 0.1° |
| CZ | CN1 | ON2 | CT | 174.7° | 179.9° |
| CZ | CN1 | CT | CI1 | 41.6° | 0.1° |
| CZ | CN1 | CT | CI2 | 139.1° | 180.0° |
| ON2 | CN1 | CT | CI1 | 133.1° | 180.0° |
| ON2 | CN1 | CT | CI2 | 46.2° | 0.0° |
| CN1 | CT | CI1 | CI2 | 179.3° | 180.0° |
| CN1 | CT | CI1 | CK1 | 179.2° | 180.0° |
| CN1 | CT | CI1 | HI1 | 0.7° | 0.1° |
| CN1 | CT | CI2 | CK2 | 179.4° | 180.0° |
| CN1 | CT | CI2 | HI2 | 0.6° | 0.1° |
| CT | CI1 | CK1 | HI1 | 180.0° | 179.9° |
| CI1 | CT | CI2 | CK2 | 0.0° | 0.0° |
| CI1 | CT | CI2 | HI2 | 179.9° | 180.0° |
| CT | CI1 | CK1 | CL | 0.1° | 0.1° |
| CT | CI1 | CK1 | HK1 | 179.9° | 180.0° |
| CI2 | CT | CI1 | CK1 | 0.1° | 0.0° |
| CI2 | CT | CI1 | HI1 | 180.0° | 180.0° |
| CT | CI2 | CK2 | HI2 | 180.0° | 180.0° |
| CT | CI2 | CK2 | CL | 0.1° | 0.0° |
| CT | CI2 | CK2 | HK2 | 179.9° | 180.0° |
| CI1 | CK1 | CL | HK1 | 180.0° | 180.0° |
| CI1 | CK1 | CL | CK2 | 0.0° | 0.0° |
| CI1 | CK1 | CL | HCL | 180.0° | 179.9° |
| HI1 | CI1 | CK1 | CL | 180.0° | 180.0° |
| HI1 | CI1 | CK1 | HK1 | 0.1° | 0.0° |
| CI2 | CK2 | CL | CK1 | 0.1° | 0.0° |
| CI2 | CK2 | CL | HK2 | 180.0° | 180.0° |
| CI2 | CK2 | CL | HCL | 179.9° | 180.0° |
| HI2 | CI2 | CK2 | CL | 179.8° | 180.0° |
| HI2 | CI2 | CK2 | HK2 | 0.1° | 0.1° |
| CK1 | CL | CK2 | HCL | 180.0° | 180.0° |
| CK1 | CL | CK2 | HK2 | 179.9° | 180.0° |
| HK1 | CK1 | CL | CK2 | 180.0° | 180.0° |
| HK1 | CK1 | CL | HCL | 0.0° | 0.0° |
| HK2 | CK2 | CL | HCL | 0.1° | 0.0° |
