PBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CH | CR | sing | 1.51Å | 1.53Å | |
| CH | HH1 | sing | 1.09Å | 1.10Å | |
| CH | HH2 | sing | 1.09Å | 1.10Å | |
| CG | CD1 | doub | 1.40Å | 1.38Å | Aromatic |
| CG | CD2 | sing | 1.40Å | 1.38Å | Aromatic |
| CG | CR | sing | 1.47Å | 1.39Å | |
| CD1 | CE1 | sing | 1.38Å | 1.38Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.39Å | 1.39Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.38Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE2 | CZ | sing | 1.39Å | 1.38Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ | BR | sing | 1.89Å | 1.90Å | |
| CR | O | doub | 1.21Å | 1.23Å | |
| CH | BR2 | sing | 1.97Å | 60.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CR | CH | HH1 | 105.5° | 109.5° |
| CR | CH | HH2 | 105.5° | 109.5° |
| CH | CR | CG | 124.6° | 120.0° |
| CH | CR | O | 117.2° | 120.0° |
| CR | CH | BR2 | 124.9° | 109.4° |
| HH1 | CH | HH2 | 109.5° | 109.6° |
| HH1 | CH | BR2 | 105.5° | 109.5° |
| HH2 | CH | BR2 | 105.5° | 109.4° |
| CD1 | CG | CD2 | 118.4° | 119.7° |
| CD1 | CG | CR | 121.2° | 120.1° |
| CG | CD1 | CE1 | 120.2° | 119.8° |
| CG | CD1 | HD1 | 119.9° | 120.1° |
| CD2 | CG | CR | 119.8° | 120.2° |
| CG | CD2 | CE2 | 121.5° | 119.9° |
| CG | CD2 | HD2 | 119.2° | 120.0° |
| CG | CR | O | 118.1° | 120.0° |
| CE1 | CD1 | HD1 | 119.9° | 120.1° |
| CD1 | CE1 | CZ | 121.4° | 120.2° |
| CD1 | CE1 | HE1 | 119.3° | 119.9° |
| CZ | CE1 | HE1 | 119.3° | 119.9° |
| CE1 | CZ | CE2 | 118.2° | 120.3° |
| CE1 | CZ | BR | 120.8° | 119.9° |
| CE2 | CD2 | HD2 | 119.2° | 120.1° |
| CD2 | CE2 | CZ | 120.2° | 120.1° |
| CD2 | CE2 | HE2 | 119.9° | 119.9° |
| CZ | CE2 | HE2 | 119.9° | 120.0° |
| CE2 | CZ | BR | 120.9° | 119.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CR | CH | HH1 | HH2 | 113.1° | 120.1° |
| CR | CH | HH1 | BR2 | 133.9° | 120.0° |
| CR | CH | HH2 | BR2 | 133.9° | 119.9° |
| CH | CR | CG | CD1 | 173.3° | 180.0° |
| CH | CR | CG | CD2 | 2.9° | 0.4° |
| CH | CR | CG | O | 178.1° | 180.0° |
| HH1 | CH | HH2 | BR2 | 113.1° | 120.0° |
| HH1 | CH | CR | CG | 30.5° | 60.0° |
| HH1 | CH | CR | O | 147.6° | 119.9° |
| HH2 | CH | CR | CG | 85.4° | 60.1° |
| HH2 | CH | CR | O | 96.5° | 119.9° |
| CD1 | CG | CD2 | CR | 170.6° | 179.6° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CG | CD1 | CE1 | CZ | 0.0° | 0.0° |
| CG | CD1 | CE1 | HE1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.4° | 0.1° |
| CD1 | CG | CD2 | HD2 | 179.6° | 180.0° |
| CD1 | CG | CR | O | 4.8° | 0.1° |
| CD2 | CG | CD1 | CE1 | 0.3° | 0.1° |
| CD2 | CG | CD1 | HD1 | 179.7° | 180.0° |
| CG | CD2 | CE2 | HD2 | 180.0° | 179.9° |
| CG | CD2 | CE2 | CZ | 0.2° | 0.0° |
| CG | CD2 | CE2 | HE2 | 179.8° | 180.0° |
| CD2 | CG | CR | O | 175.2° | 179.7° |
| CR | CG | CD1 | CE1 | 170.2° | 179.7° |
| CR | CG | CD1 | HD1 | 9.8° | 0.3° |
| CR | CG | CD2 | CE2 | 170.2° | 179.7° |
| CR | CG | CD2 | HD2 | 9.7° | 0.3° |
| CG | CR | CH | BR2 | 152.5° | 180.0° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.2° | 0.0° |
| CD1 | CE1 | CZ | BR | 176.5° | 180.0° |
| HD1 | CD1 | CE1 | CZ | 180.0° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.0° | 0.0° |
| CE1 | CZ | CE2 | CD2 | 0.1° | 0.0° |
| CE1 | CZ | CE2 | BR | 176.7° | 180.0° |
| CE1 | CZ | CE2 | HE2 | 179.9° | 180.0° |
| HE1 | CE1 | CZ | CE2 | 179.8° | 180.0° |
| HE1 | CE1 | CZ | BR | 3.5° | 0.0° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | BR | 176.5° | 180.0° |
| HD2 | CD2 | CE2 | CZ | 179.8° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.2° | 0.0° |
| HE2 | CE2 | CZ | BR | 3.5° | 0.0° |
| O | CR | CH | BR2 | 25.6° | 0.0° |
