PAB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1' | O1' | doub | 1.22Å | 1.23Å | |
| C1' | O2' | sing | 1.35Å | 1.24Å | |
| C1' | C1 | sing | 1.47Å | 1.42Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.37Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | N4 | sing | 1.39Å | 1.33Å | |
| C5 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| N4 | HN41 | sing | 0.97Å | 1.02Å | |
| N4 | HN42 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1' | C1' | O2' | 114.8° | 120.0° |
| O1' | C1' | C1 | 123.9° | 120.0° |
| O2' | C1' | C1 | 121.2° | 120.0° |
| C1' | O2' | HO2' | 114.9° | 120.0° |
| C1' | C1 | C2 | 123.4° | 120.0° |
| C1' | C1 | C6 | 119.6° | 120.1° |
| C2 | C1 | C6 | 116.8° | 119.9° |
| C1 | C2 | C3 | 121.7° | 119.8° |
| C1 | C2 | H2 | 120.0° | 120.1° |
| C1 | C6 | C5 | 122.3° | 119.9° |
| C1 | C6 | H6 | 119.3° | 120.1° |
| C3 | C2 | H2 | 118.3° | 120.0° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H3 | 118.8° | 119.9° |
| C4 | C3 | H3 | 120.8° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.1° |
| C3 | C4 | N4 | 123.1° | 119.9° |
| C5 | C4 | N4 | 117.8° | 119.9° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C4 | N4 | HN41 | 123.1° | 120.0° |
| C4 | N4 | HN42 | 107.4° | 120.0° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 118.4° | 120.0° |
| HN41 | N4 | HN42 | 107.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1' | C1' | O2' | C1 | 177.4° | 180.0° |
| O1' | C1' | O2' | HO2' | 180.0° | 0.1° |
| O1' | C1' | C1 | C2 | 1.3° | 0.0° |
| O1' | C1' | C1 | C6 | 173.9° | 180.0° |
| O2' | C1' | C1 | C2 | 178.5° | 180.0° |
| O2' | C1' | C1 | C6 | 3.3° | 0.0° |
| C1 | C1' | O2' | HO2' | 2.6° | 179.9° |
| C1' | C1 | C2 | C6 | 175.3° | 180.0° |
| C1' | C1 | C2 | C3 | 175.5° | 180.0° |
| C1' | C1 | C2 | H2 | 4.5° | 0.1° |
| C1' | C1 | C6 | C5 | 175.6° | 179.8° |
| C1' | C1 | C6 | H6 | 4.4° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.2° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.2° |
| C2 | C3 | C4 | N4 | 179.1° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | N4 | 179.2° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.4° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C4 | N4 | HN41 | 180.0° | 180.0° |
| C3 | C4 | N4 | HN42 | 54.8° | 0.2° |
| H3 | C3 | C4 | C5 | 179.9° | 179.8° |
| H3 | C3 | C4 | N4 | 0.9° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C4 | N4 | HN41 | 0.8° | 0.3° |
| C5 | C4 | N4 | HN42 | 126.1° | 179.6° |
| N4 | C4 | C5 | C6 | 179.0° | 179.8° |
| N4 | C4 | C5 | H5 | 1.0° | 0.2° |
| C4 | N4 | HN41 | HN42 | 125.3° | 179.9° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
