PB2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CDB | CDC | doub | 1.38Å | 1.37Å | Aromatic |
| CDB | CDA | sing | 1.39Å | 1.49Å | Aromatic |
| CDC | CDD | sing | 1.38Å | 1.42Å | Aromatic |
| CDD | CDE | doub | 1.38Å | 1.45Å | Aromatic |
| CDE | CDF | sing | 1.38Å | 1.40Å | Aromatic |
| CDF | CDA | doub | 1.39Å | 1.38Å | Aromatic |
| CDA | CCD | sing | 1.48Å | 1.53Å | Aromatic |
| CCD | CCE | doub | 1.39Å | 1.37Å | Aromatic |
| CCD | CCC | sing | 1.39Å | 1.48Å | Aromatic |
| CCE | CCF | sing | 1.38Å | 1.43Å | Aromatic |
| CCF | CCA | doub | 1.38Å | 1.44Å | Aromatic |
| CCC | CCB | doub | 1.38Å | 1.37Å | Aromatic |
| CCB | CCA | sing | 1.38Å | 1.44Å | Aromatic |
| CCA | CAA | sing | 1.51Å | 1.53Å | |
| CAA | NAB | sing | 1.47Å | 1.47Å | |
| NAB | CAF | sing | 1.37Å | 1.33Å | Aromatic |
| NAB | CAC | sing | 1.35Å | 1.45Å | Aromatic |
| CAF | CAE | doub | 1.35Å | 1.41Å | Aromatic |
| CAE | NAD | sing | 1.34Å | 1.39Å | Aromatic |
| NAD | CAC | doub | 1.31Å | 1.32Å | Aromatic |
| CDB | HDB | sing | 1.08Å | 1.08Å | |
| CDC | HDC | sing | 1.08Å | 1.08Å | |
| CDD | HDD | sing | 1.08Å | 1.08Å | |
| CDE | HDE | sing | 1.08Å | 1.08Å | |
| CDF | HDF | sing | 1.08Å | 1.08Å | |
| CCE | HCE | sing | 1.08Å | 1.08Å | |
| CCF | HCF | sing | 1.08Å | 1.08Å | |
| CCC | HCC | sing | 1.08Å | 1.08Å | |
| CCB | HCB | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CDC | CDB | CDA | 118.8° | 119.9° |
| CDB | CDC | CDD | 120.2° | 120.1° |
| CDC | CDB | HDB | 120.6° | 120.1° |
| CDB | CDC | HDC | 119.9° | 119.9° |
| CDB | CDA | CDF | 119.6° | 119.7° |
| CDB | CDA | CCD | 119.7° | 120.2° |
| CDA | CDB | HDB | 120.6° | 120.0° |
| CDC | CDD | CDE | 121.7° | 120.3° |
| CDD | CDC | HDC | 119.9° | 120.0° |
| CDC | CDD | HDD | 119.2° | 119.9° |
| CDD | CDE | CDF | 116.9° | 120.1° |
| CDE | CDD | HDD | 119.1° | 119.8° |
| CDD | CDE | HDE | 121.5° | 120.0° |
| CDE | CDF | CDA | 122.7° | 119.9° |
| CDF | CDE | HDE | 121.5° | 120.0° |
| CDE | CDF | HDF | 118.6° | 120.1° |
| CDF | CDA | CCD | 120.5° | 120.1° |
| CDA | CDF | HDF | 118.7° | 120.0° |
| CDA | CCD | CCE | 121.6° | 120.2° |
| CDA | CCD | CCC | 116.7° | 120.1° |
| CCE | CCD | CCC | 120.5° | 119.7° |
| CCD | CCE | CCF | 122.6° | 119.9° |
| CCD | CCE | HCE | 118.7° | 120.0° |
| CCD | CCC | CCB | 118.0° | 119.9° |
| CCD | CCC | HCC | 121.0° | 120.1° |
| CCE | CCF | CCA | 116.3° | 120.1° |
| CCF | CCE | HCE | 118.7° | 120.1° |
| CCE | CCF | HCF | 121.9° | 119.9° |
| CCF | CCA | CCB | 121.1° | 120.3° |
| CCF | CCA | CAA | 118.6° | 119.8° |
| CCA | CCF | HCF | 121.9° | 120.0° |
| CCC | CCB | CCA | 121.0° | 120.1° |
| CCB | CCC | HCC | 121.0° | 120.1° |
| CCC | CCB | HCB | 119.5° | 120.0° |
| CCB | CCA | CAA | 120.3° | 119.9° |
| CCA | CCB | HCB | 119.5° | 119.9° |
| CCA | CAA | NAB | 112.3° | 109.4° |
| CCA | CAA | HAA | 108.5° | 109.4° |
| CCA | CAA | HAAA | 107.9° | 109.5° |
| CAA | NAB | CAF | 127.7° | 126.4° |
| CAA | NAB | CAC | 123.9° | 126.4° |
| NAB | CAA | HAA | 108.6° | 109.5° |
| NAB | CAA | HAAA | 107.9° | 109.5° |
| CAF | NAB | CAC | 108.4° | 107.2° |
| NAB | CAF | CAE | 106.0° | 106.9° |
| NAB | CAF | HAF | 127.0° | 126.6° |
| NAB | CAC | NAD | 108.8° | 108.7° |
| NAB | CAC | HAC | 125.6° | 125.6° |
| CAF | CAE | NAD | 110.2° | 108.0° |
| CAE | CAF | HAF | 127.0° | 126.6° |
| CAF | CAE | HAE | 124.9° | 126.0° |
| CAE | NAD | CAC | 106.6° | 109.2° |
| NAD | CAE | HAE | 124.9° | 126.0° |
| NAD | CAC | HAC | 125.6° | 125.7° |
| HAA | CAA | HAAA | 111.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CDC | CDB | CDA | HDB | 180.0° | 179.8° |
| CDB | CDC | CDD | HDC | 180.0° | 180.0° |
| CDB | CDC | CDD | CDE | 2.2° | 0.1° |
| CDC | CDB | CDA | CDF | 2.6° | 0.0° |
| CDC | CDB | CDA | CCD | 178.0° | 180.0° |
| CDB | CDC | CDD | HDD | 177.8° | 180.0° |
| CDA | CDB | CDC | CDD | 2.7° | 0.0° |
| CDB | CDA | CDF | CDE | 2.0° | 0.0° |
| CDB | CDA | CDF | CCD | 175.3° | 180.0° |
| CDB | CDA | CCD | CCE | 125.3° | NaN° |
| CDB | CDA | CCD | CCC | 42.3° | 0.3° |
| CDA | CDB | CDC | HDC | 177.4° | 180.0° |
| CDB | CDA | CDF | HDF | 178.0° | 179.9° |
| CDC | CDD | CDE | HDD | 180.0° | 179.9° |
| CDC | CDD | CDE | CDF | 1.5° | 0.1° |
| CDD | CDC | CDB | HDB | 177.3° | 179.8° |
| CDC | CDD | CDE | HDE | 178.5° | 180.0° |
| CDD | CDE | CDF | HDE | 180.0° | 179.9° |
| CDD | CDE | CDF | CDA | 1.5° | 0.0° |
| CDE | CDD | CDC | HDC | 177.8° | 179.9° |
| CDD | CDE | CDF | HDF | 178.5° | 180.0° |
| CDE | CDF | CDA | HDF | 180.0° | 179.9° |
| CDE | CDF | CDA | CCD | 177.4° | 180.0° |
| CDF | CDE | CDD | HDD | 178.5° | 180.0° |
| CDF | CDA | CCD | CCE | 59.4° | 0.0° |
| CDF | CDA | CCD | CCC | 133.1° | 179.8° |
| CDF | CDA | CDB | HDB | 177.4° | 179.8° |
| CDA | CDF | CDE | HDE | 178.5° | 180.0° |
| CDA | CCD | CCE | CCC | 167.1° | 179.7° |
| CDA | CCD | CCE | CCF | 175.7° | 180.0° |
| CDA | CCD | CCC | CCB | 176.3° | 180.0° |
| CCD | CDA | CDB | HDB | 2.0° | 0.2° |
| CCD | CDA | CDF | HDF | 2.6° | 0.0° |
| CDA | CCD | CCE | HCE | 4.2° | 0.0° |
| CDA | CCD | CCC | HCC | 3.7° | 0.0° |
| CCD | CCE | CCF | HCE | 180.0° | 180.0° |
| CCD | CCE | CCF | CCA | 3.3° | 0.0° |
| CCE | CCD | CCC | CCB | 8.6° | 0.2° |
| CCD | CCE | CCF | HCF | 176.7° | 180.0° |
| CCE | CCD | CCC | HCC | 171.4° | 179.7° |
| CCC | CCD | CCE | CCF | 8.7° | 0.2° |
| CCD | CCC | CCB | HCC | 180.0° | 180.0° |
| CCD | CCC | CCB | CCA | 3.4° | 0.0° |
| CCC | CCD | CCE | HCE | 171.3° | 179.8° |
| CCD | CCC | CCB | HCB | 176.6° | 180.0° |
| CCE | CCF | CCA | HCF | 180.0° | 180.0° |
| CCE | CCF | CCA | CCB | 2.0° | 0.3° |
| CCE | CCF | CCA | CAA | 176.7° | 179.9° |
| CCF | CCA | CCB | CCC | 1.8° | 0.3° |
| CCF | CCA | CCB | CAA | 178.7° | 179.7° |
| CCF | CCA | CAA | NAB | 120.2° | 90.0° |
| CCA | CCF | CCE | HCE | 176.7° | 179.9° |
| CCF | CCA | CCB | HCB | 178.2° | 179.7° |
| CCF | CCA | CAA | HAA | 0.2° | 150.0° |
| CCF | CCA | CAA | HAAA | 121.0° | 30.0° |
| CCC | CCB | CCA | HCB | 180.0° | 180.0° |
| CCC | CCB | CCA | CAA | 176.9° | 179.9° |
| CCB | CCA | CAA | NAB | 58.5° | 89.7° |
| CCB | CCA | CCF | HCF | 178.0° | 179.7° |
| CCA | CCB | CCC | HCC | 176.6° | 180.0° |
| CCB | CCA | CAA | HAA | 178.5° | 30.2° |
| CCB | CCA | CAA | HAAA | 60.3° | 150.3° |
| CCA | CAA | NAB | HAA | 120.0° | 119.9° |
| CCA | CAA | NAB | HAAA | 118.8° | 120.0° |
| CCA | CAA | NAB | CAF | 62.3° | 90.0° |
| CCA | CAA | NAB | CAC | 118.1° | 90.4° |
| CAA | CCA | CCF | HCF | 3.3° | 0.0° |
| CAA | CCA | CCB | HCB | 3.1° | 0.0° |
| CCA | CAA | HAA | HAAA | 118.8° | 120.1° |
| CAA | NAB | CAF | CAC | 179.6° | 179.7° |
| CAA | NAB | CAF | CAE | 178.2° | 180.0° |
| CAA | NAB | CAC | NAD | 177.9° | 179.8° |
| NAB | CAA | HAA | HAAA | 118.8° | 120.0° |
| CAA | NAB | CAF | HAF | 1.8° | 0.0° |
| CAA | NAB | CAC | HAC | 2.1° | 0.1° |
| NAB | CAF | CAE | HAF | 180.0° | 180.0° |
| NAB | CAF | CAE | NAD | 0.7° | 0.0° |
| CAF | NAB | CAC | NAD | 1.7° | 0.5° |
| CAF | NAB | CAA | HAA | 57.7° | 30.0° |
| CAF | NAB | CAA | HAAA | 178.9° | 150.0° |
| NAB | CAF | CAE | HAE | 179.3° | 180.0° |
| CAF | NAB | CAC | HAC | 178.3° | 179.8° |
| CAC | NAB | CAF | CAE | 1.4° | 0.3° |
| NAB | CAC | NAD | CAE | 1.2° | 0.5° |
| NAB | CAC | NAD | HAC | 180.0° | 179.8° |
| CAC | NAB | CAA | HAA | 121.8° | 149.7° |
| CAC | NAB | CAA | HAAA | 0.6° | 29.6° |
| CAC | NAB | CAF | HAF | 178.6° | 179.7° |
| CAF | CAE | NAD | HAE | 180.0° | 180.0° |
| CAF | CAE | NAD | CAC | 0.4° | 0.3° |
| NAD | CAE | CAF | HAF | 179.3° | 180.0° |
| CAE | NAD | CAC | HAC | 178.8° | 179.7° |
| CAC | NAD | CAE | HAE | 179.6° | 179.7° |
| HDB | CDB | CDC | HDC | 2.7° | 0.2° |
| HDC | CDC | CDD | HDD | 2.2° | 0.0° |
| HDD | CDD | CDE | HDE | 1.5° | 0.1° |
| HDE | CDE | CDF | HDF | 1.5° | 0.1° |
| HCE | CCE | CCF | HCF | 3.3° | 0.0° |
| HCC | CCC | CCB | HCB | 3.4° | 0.0° |
| HAF | CAF | CAE | HAE | 0.7° | 0.0° |
