PBA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B | O1 | sing | 1.42Å | 1.48Å | |
| B | O2 | sing | 1.42Å | 1.50Å | |
| B | CA | sing | 1.57Å | 1.53Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA1 | sing | 1.09Å | 1.11Å | |
| CA | HA2 | sing | 1.09Å | 1.12Å | |
| CB | CG | sing | 1.51Å | 1.51Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.11Å | |
| CG | CD1 | doub | 1.38Å | 1.42Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.40Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CD2 | CE2 | doub | 1.38Å | 1.39Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.10Å | |
| CE1 | CZ | doub | 1.38Å | 1.41Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.10Å | |
| CE2 | CZ | sing | 1.38Å | 1.42Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CZ | HZ | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | B | O2 | 122.7° | 120.0° |
| O1 | B | CA | 112.4° | 120.0° |
| B | O1 | HO1 | 122.7° | 106.8° |
| O2 | B | CA | 124.8° | 120.0° |
| B | O2 | HO2 | 122.7° | 106.8° |
| B | CA | CB | 111.1° | 109.5° |
| B | CA | HA1 | 111.6° | 109.5° |
| B | CA | HA2 | 111.6° | 109.5° |
| CB | CA | HA1 | 111.6° | 109.5° |
| CB | CA | HA2 | 111.6° | 109.4° |
| CA | CB | CG | 108.4° | 109.5° |
| CA | CB | HB1 | 112.6° | 109.5° |
| CA | CB | HB2 | 112.6° | 109.4° |
| HA1 | CA | HA2 | 98.9° | 109.4° |
| CG | CB | HB1 | 112.5° | 109.5° |
| CG | CB | HB2 | 112.6° | 109.4° |
| CB | CG | CD1 | 118.3° | 120.0° |
| CB | CG | CD2 | 123.0° | 120.0° |
| HB1 | CB | HB2 | 97.9° | 109.5° |
| CD1 | CG | CD2 | 118.6° | 120.0° |
| CG | CD1 | CE1 | 120.0° | 120.0° |
| CG | CD1 | HD1 | 120.7° | 119.9° |
| CG | CD2 | CE2 | 122.6° | 120.0° |
| CG | CD2 | HD2 | 118.5° | 120.0° |
| CE1 | CD1 | HD1 | 119.3° | 120.0° |
| CD1 | CE1 | CZ | 120.6° | 120.0° |
| CD1 | CE1 | HE1 | 119.3° | 120.0° |
| CE2 | CD2 | HD2 | 118.9° | 120.0° |
| CD2 | CE2 | CZ | 119.0° | 120.0° |
| CD2 | CE2 | HE2 | 119.5° | 120.0° |
| CZ | CE1 | HE1 | 120.1° | 119.9° |
| CE1 | CZ | CE2 | 119.2° | 120.0° |
| CE1 | CZ | HZ | 120.0° | 120.0° |
| CZ | CE2 | HE2 | 121.5° | 120.0° |
| CE2 | CZ | HZ | 120.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | B | O2 | CA | 176.6° | 179.9° |
| O1 | B | O2 | HO2 | 180.0° | 0.1° |
| O1 | B | CA | CB | 95.8° | 179.9° |
| O1 | B | CA | HA1 | 29.4° | 60.0° |
| O1 | B | CA | HA2 | 138.9° | 59.9° |
| O2 | B | O1 | HO1 | 180.0° | 0.1° |
| O2 | B | CA | CB | 81.0° | 0.1° |
| O2 | B | CA | HA1 | 153.7° | 120.1° |
| O2 | B | CA | HA2 | 44.2° | 119.9° |
| CA | B | O1 | HO1 | 3.0° | 180.0° |
| CA | B | O2 | HO2 | 3.4° | 179.9° |
| B | CA | CB | HA1 | 125.2° | 120.1° |
| B | CA | CB | HA2 | 125.2° | 120.1° |
| B | CA | HA1 | HA2 | 117.5° | 120.0° |
| B | CA | CB | CG | 76.8° | 180.0° |
| B | CA | CB | HB1 | 48.4° | 60.0° |
| B | CA | CB | HB2 | 157.9° | 60.0° |
| CB | CA | HA1 | HA2 | 117.6° | 119.9° |
| CA | CB | CG | HB1 | 125.2° | 120.0° |
| CA | CB | CG | HB2 | 125.3° | 120.0° |
| CA | CB | HB1 | HB2 | 118.6° | 120.0° |
| CA | CB | CG | CD1 | 31.1° | 90.1° |
| CA | CB | CG | CD2 | 144.9° | 90.3° |
| HA1 | CA | CB | CG | 158.0° | 59.9° |
| HA1 | CA | CB | HB1 | 76.8° | 179.9° |
| HA1 | CA | CB | HB2 | 32.7° | 60.0° |
| HA2 | CA | CB | CG | 48.4° | 60.0° |
| HA2 | CA | CB | HB1 | 173.6° | 60.0° |
| HA2 | CA | CB | HB2 | 76.9° | 179.9° |
| CG | CB | HB1 | HB2 | 118.5° | 120.0° |
| CB | CG | CD1 | CD2 | 176.2° | 179.6° |
| CB | CG | CD1 | CE1 | 173.8° | 179.9° |
| CB | CG | CD1 | HD1 | 6.2° | 0.2° |
| CB | CG | CD2 | CE2 | 174.3° | 179.9° |
| CB | CG | CD2 | HD2 | 5.7° | 0.3° |
| HB1 | CB | CG | CD1 | 94.1° | 29.9° |
| HB1 | CB | CG | CD2 | 89.8° | 149.7° |
| HB2 | CB | CG | CD1 | 156.4° | 150.0° |
| HB2 | CB | CG | CD2 | 19.7° | 29.7° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG | CD2 | CE2 | 1.7° | 0.5° |
| CD1 | CG | CD2 | HD2 | 178.3° | 179.9° |
| CG | CD1 | CE1 | CZ | 0.9° | 0.0° |
| CG | CD1 | CE1 | HE1 | 179.1° | 179.9° |
| CD2 | CG | CD1 | CE1 | 2.4° | 0.3° |
| CD2 | CG | CD1 | HD1 | 177.6° | 179.8° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.6° |
| CG | CD2 | CE2 | CZ | 0.4° | 0.4° |
| CG | CD2 | CE2 | HE2 | 179.6° | 179.7° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 1.2° | 0.1° |
| CD1 | CE1 | CZ | HZ | 178.9° | 179.9° |
| HD1 | CD1 | CE1 | CZ | 179.0° | 179.9° |
| HD1 | CD1 | CE1 | HE1 | 0.9° | 0.0° |
| CD2 | CE2 | CZ | CE1 | 1.8° | 0.1° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 179.9° |
| CD2 | CE2 | CZ | HZ | 178.2° | 179.9° |
| HD2 | CD2 | CE2 | CZ | 179.6° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.4° | 0.1° |
| CE1 | CZ | CE2 | HZ | 180.0° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 178.1° | 180.0° |
| HE1 | CE1 | CZ | CE2 | 178.8° | 180.0° |
| HE1 | CE1 | CZ | HZ | 1.2° | 0.0° |
| HE2 | CE2 | CZ | HZ | 1.8° | 0.0° |
