PBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O2' | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O4' | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| O4' | HO4' | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O2 | 108.2° | 109.5° |
| C1 | C2 | C3 | 110.0° | 109.5° |
| C1 | C2 | O2' | 110.2° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| O2 | C2 | C3 | 109.9° | 109.4° |
| O2 | C2 | O2' | 109.3° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C3 | C2 | O2' | 109.3° | 109.5° |
| C2 | C3 | C4 | 111.6° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.4° |
| C2 | C3 | H3A | 108.8° | 109.5° |
| C2 | O2' | HO2' | 109.5° | 114.0° |
| C3 | C4 | O4 | 108.8° | 109.5° |
| C3 | C4 | C5 | 111.0° | 109.5° |
| C3 | C4 | O4' | 109.5° | 109.5° |
| C4 | C3 | H3 | 108.8° | 109.5° |
| C4 | C3 | H3A | 108.8° | 109.5° |
| O4 | C4 | C5 | 109.3° | 109.5° |
| O4 | C4 | O4' | 108.6° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C5 | C4 | O4' | 109.5° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H5A | 109.5° | 109.4° |
| C4 | C5 | H5B | 109.5° | 109.5° |
| C4 | O4' | HO4' | 109.5° | 114.0° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H3 | C3 | H3A | 110.2° | 109.4° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H5 | C5 | H5B | 109.5° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O2 | C3 | 120.1° | 120.0° |
| C1 | C2 | O2 | O2' | 120.0° | 120.0° |
| C1 | C2 | C3 | O2' | 121.1° | 120.0° |
| C1 | C2 | C3 | C4 | 178.1° | 54.5° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 119.9° |
| C1 | C2 | C3 | H3 | 61.9° | 65.5° |
| C1 | C2 | C3 | H3A | 58.1° | 174.5° |
| C1 | C2 | O2 | HO2 | 180.0° | 180.0° |
| C1 | C2 | O2' | HO2' | 180.0° | 60.0° |
| O2 | C2 | C3 | O2' | 119.9° | 120.0° |
| O2 | C2 | C3 | C4 | 59.1° | 65.5° |
| O2 | C2 | C1 | H1 | 180.0° | 69.2° |
| O2 | C2 | C1 | H1A | 60.0° | 170.8° |
| O2 | C2 | C1 | H1B | 60.0° | 50.9° |
| O2 | C2 | C3 | H3 | 179.1° | 174.5° |
| O2 | C2 | C3 | H3A | 60.9° | 54.5° |
| O2 | C2 | O2' | HO2' | 61.3° | 60.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.0° | 120.0° |
| C2 | C3 | C4 | O4 | 66.6° | 174.5° |
| C2 | C3 | C4 | C5 | 173.1° | 54.5° |
| C2 | C3 | C4 | O4' | 52.0° | 65.5° |
| C3 | C2 | C1 | H1 | 60.0° | 170.9° |
| C3 | C2 | C1 | H1A | 180.0° | 50.8° |
| C3 | C2 | C1 | H1B | 60.0° | 69.1° |
| C2 | C3 | H3 | H3A | 119.1° | 120.0° |
| C3 | C2 | O2 | HO2 | 59.9° | 60.0° |
| C3 | C2 | O2' | HO2' | 59.0° | 180.0° |
| O2' | C2 | C3 | C4 | 60.8° | 174.5° |
| O2' | C2 | C1 | H1 | 60.6° | 50.8° |
| O2' | C2 | C1 | H1A | 59.4° | 69.2° |
| O2' | C2 | C1 | H1B | 179.4° | 170.9° |
| O2' | C2 | C3 | H3 | 59.2° | 54.5° |
| O2' | C2 | C3 | H3A | 179.2° | 65.5° |
| O2' | C2 | O2 | HO2 | 60.1° | 60.0° |
| C3 | C4 | O4 | C5 | 121.4° | 120.0° |
| C3 | C4 | O4 | O4' | 119.1° | 120.0° |
| C3 | C4 | C5 | O4' | 121.0° | 120.0° |
| C4 | C3 | H3 | H3A | 119.1° | 120.0° |
| C3 | C4 | C5 | H5 | 180.0° | 69.2° |
| C3 | C4 | C5 | H5A | 60.0° | 170.8° |
| C3 | C4 | C5 | H5B | 60.0° | 50.8° |
| C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
| C3 | C4 | O4' | HO4' | 180.0° | 180.0° |
| O4 | C4 | C5 | O4' | 118.9° | 120.0° |
| O4 | C4 | C3 | H3 | 173.4° | 65.5° |
| O4 | C4 | C3 | H3A | 53.4° | 54.5° |
| O4 | C4 | C5 | H5 | 60.0° | 170.8° |
| O4 | C4 | C5 | H5A | 180.0° | 50.8° |
| O4 | C4 | C5 | H5B | 60.0° | 69.2° |
| O4 | C4 | O4' | HO4' | 61.3° | 60.0° |
| C5 | C4 | C3 | H3 | 53.1° | 174.5° |
| C5 | C4 | C3 | H3A | 66.9° | 65.5° |
| C4 | C5 | H5 | H5A | 120.0° | 120.0° |
| C4 | C5 | H5 | H5B | 120.0° | 120.0° |
| C4 | C5 | H5A | H5B | 120.0° | 120.0° |
| C5 | C4 | O4 | HO4 | 58.6° | 180.0° |
| C5 | C4 | O4' | HO4' | 58.0° | 60.0° |
| O4' | C4 | C3 | H3 | 68.0° | 54.5° |
| O4' | C4 | C3 | H3A | 172.0° | 174.5° |
| O4' | C4 | C5 | H5 | 59.0° | 50.8° |
| O4' | C4 | C5 | H5A | 61.0° | 69.2° |
| O4' | C4 | C5 | H5B | 179.0° | 170.8° |
| O4' | C4 | O4 | HO4 | 60.9° | 60.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
