PBC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B | O1 | sing | 1.42Å | 1.43Å | |
| B | O2 | sing | 1.42Å | 1.40Å | |
| B | CA | sing | 1.57Å | 1.55Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| CG1 | CD1 | doub | 1.38Å | 1.42Å | Aromatic |
| CG1 | CB1 | sing | 1.38Å | 1.41Å | Aromatic |
| CG1 | HG1 | sing | 1.08Å | 1.10Å | |
| CD1 | CG2 | sing | 1.38Å | 1.41Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.10Å | |
| CG2 | CB2 | doub | 1.38Å | 1.41Å | Aromatic |
| CG2 | HG2 | sing | 1.08Å | 1.10Å | |
| CB2 | CA | sing | 1.39Å | 1.43Å | Aromatic |
| CB2 | HB2 | sing | 1.08Å | 1.10Å | |
| CA | CB1 | doub | 1.39Å | 1.44Å | Aromatic |
| CB1 | HB1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | B | O2 | 104.3° | 120.0° |
| O1 | B | CA | 110.8° | 120.0° |
| B | O1 | HO1 | 104.3° | 106.8° |
| O2 | B | CA | 115.4° | 120.0° |
| B | O2 | HO2 | 104.3° | 106.8° |
| B | CA | CB2 | 120.4° | 120.1° |
| B | CA | CB1 | 120.8° | 120.1° |
| CD1 | CG1 | CB1 | 119.7° | 120.1° |
| CD1 | CG1 | HG1 | 120.4° | 119.9° |
| CG1 | CD1 | CG2 | 120.7° | 120.2° |
| CG1 | CD1 | HD1 | 119.8° | 119.9° |
| CB1 | CG1 | HG1 | 119.9° | 119.9° |
| CG1 | CB1 | CA | 120.4° | 119.9° |
| CG1 | CB1 | HB1 | 119.0° | 120.1° |
| CG2 | CD1 | HD1 | 119.5° | 119.9° |
| CD1 | CG2 | CB2 | 119.8° | 120.1° |
| CD1 | CG2 | HG2 | 120.1° | 119.9° |
| CB2 | CG2 | HG2 | 120.1° | 119.9° |
| CG2 | CB2 | CA | 120.7° | 119.9° |
| CG2 | CB2 | HB2 | 119.1° | 120.1° |
| CA | CB2 | HB2 | 120.2° | 120.1° |
| CB2 | CA | CB1 | 118.8° | 119.8° |
| CA | CB1 | HB1 | 120.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | B | O2 | CA | 121.8° | 180.0° |
| O1 | B | O2 | HO2 | 180.0° | 0.0° |
| O1 | B | CA | CB2 | 144.8° | 180.0° |
| O1 | B | CA | CB1 | 36.7° | 0.2° |
| O2 | B | O1 | HO1 | 180.0° | 0.1° |
| O2 | B | CA | CB2 | 26.6° | 0.0° |
| O2 | B | CA | CB1 | 154.9° | 179.8° |
| CA | B | O1 | HO1 | 55.3° | 179.9° |
| CA | B | O2 | HO2 | 58.2° | 180.0° |
| B | CA | CB1 | CG1 | 178.9° | 179.8° |
| B | CA | CB2 | CG2 | 178.9° | 180.0° |
| B | CA | CB2 | CB1 | 178.5° | 179.8° |
| B | CA | CB2 | HB2 | 1.1° | 0.0° |
| B | CA | CB1 | HB1 | 1.1° | 0.3° |
| CD1 | CG1 | CB1 | HG1 | 180.0° | 179.8° |
| CG1 | CD1 | CG2 | HD1 | 180.0° | 179.9° |
| CG1 | CD1 | CG2 | CB2 | 0.1° | 0.0° |
| CG1 | CD1 | CG2 | HG2 | 179.9° | 180.0° |
| CD1 | CG1 | CB1 | CA | 0.3° | 0.5° |
| CD1 | CG1 | CB1 | HB1 | 179.7° | 180.0° |
| CB1 | CG1 | CD1 | CG2 | 0.1° | 0.3° |
| CB1 | CG1 | CD1 | HD1 | 179.9° | 179.8° |
| CG1 | CB1 | CA | CB2 | 0.4° | 0.4° |
| CG1 | CB1 | CA | HB1 | 180.0° | 179.5° |
| HG1 | CG1 | CD1 | CG2 | 179.9° | 179.9° |
| HG1 | CG1 | CD1 | HD1 | 0.1° | 0.0° |
| HG1 | CG1 | CB1 | CA | 179.7° | 179.7° |
| HG1 | CG1 | CB1 | HB1 | 0.3° | 0.2° |
| CD1 | CG2 | CB2 | HG2 | 180.0° | 180.0° |
| CD1 | CG2 | CB2 | CA | 0.2° | 0.0° |
| CD1 | CG2 | CB2 | HB2 | 179.8° | 180.0° |
| HD1 | CD1 | CG2 | CB2 | 179.9° | 179.9° |
| HD1 | CD1 | CG2 | HG2 | 0.0° | 0.1° |
| CG2 | CB2 | CA | HB2 | 180.0° | 180.0° |
| CG2 | CB2 | CA | CB1 | 0.4° | 0.2° |
| HG2 | CG2 | CB2 | CA | 179.8° | 180.0° |
| HG2 | CG2 | CB2 | HB2 | 0.2° | 0.0° |
| CB2 | CA | CB1 | HB1 | 179.6° | 179.9° |
| HB2 | CB2 | CA | CB1 | 179.6° | 179.8° |
