2PB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.34Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.46Å | Aromatic |
| C4 | C7 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | O9 | sing | 1.36Å | 1.29Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | O8 | sing | 1.29Å | 1.22Å | |
| C7 | O12 | doub | 1.29Å | 1.30Å | |
| O9 | P1 | sing | 1.64Å | 1.57Å | |
| P1 | O11 | sing | 1.52Å | 1.52Å | |
| P1 | O13 | doub | 1.52Å | 1.52Å | |
| HP1 | P1 | sing | 1.41Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.2° | 120.0° |
| C2 | C1 | H1 | 121.6° | 120.0° |
| C1 | C2 | C3 | 122.0° | 120.0° |
| C1 | C2 | H2 | 119.3° | 120.0° |
| C6 | C1 | H1 | 121.1° | 120.0° |
| C1 | C6 | C5 | 120.3° | 120.0° |
| C1 | C6 | H6 | 119.2° | 119.6° |
| C3 | C2 | H2 | 118.7° | 120.0° |
| C2 | C3 | C4 | 123.3° | 120.0° |
| C2 | C3 | H3 | 120.5° | 119.4° |
| C4 | C3 | H3 | 116.2° | 120.6° |
| C3 | C4 | C5 | 115.9° | 120.0° |
| C3 | C4 | C7 | 125.6° | 119.3° |
| C5 | C4 | C7 | 118.5° | 120.7° |
| C4 | C5 | C6 | 121.1° | 120.0° |
| C4 | C5 | O9 | 113.0° | 120.9° |
| C4 | C7 | O8 | 120.3° | 118.7° |
| C4 | C7 | O12 | 120.6° | 118.7° |
| C6 | C5 | O9 | 125.8° | 119.2° |
| C5 | C6 | H6 | 120.5° | 120.4° |
| C5 | O9 | P1 | 140.3° | 124.4° |
| O8 | C7 | O12 | 119.1° | 122.5° |
| O9 | P1 | O11 | 107.5° | 108.8° |
| O9 | P1 | O13 | 113.2° | 105.4° |
| O9 | P1 | HP1 | 111.6° | 98.3° |
| O11 | P1 | O13 | 117.6° | 118.6° |
| O11 | P1 | HP1 | 106.5° | 112.5° |
| O13 | P1 | HP1 | 99.9° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 3.2° | 0.0° |
| C2 | C1 | C6 | H6 | 176.8° | 180.0° |
| C6 | C1 | C2 | C3 | 1.2° | 0.0° |
| C6 | C1 | C2 | H2 | 178.7° | 180.0° |
| C1 | C6 | C5 | C4 | 4.4° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 179.9° |
| C1 | C6 | C5 | O9 | 178.4° | 179.9° |
| H1 | C1 | C2 | C3 | 178.7° | 180.0° |
| H1 | C1 | C2 | H2 | 1.3° | 0.0° |
| H1 | C1 | C6 | C5 | 176.8° | 180.0° |
| H1 | C1 | C6 | H6 | 3.2° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C2 | C3 | C4 | C7 | 178.4° | 180.0° |
| H2 | C2 | C3 | C4 | 179.6° | 180.0° |
| H2 | C2 | C3 | H3 | 0.4° | 0.0° |
| C3 | C4 | C5 | C7 | 179.7° | 179.9° |
| C3 | C4 | C5 | C6 | 3.3° | 0.0° |
| C3 | C4 | C5 | O9 | 179.1° | 179.9° |
| C3 | C4 | C7 | O8 | 66.5° | 180.0° |
| C3 | C4 | C7 | O12 | 114.5° | 0.0° |
| H3 | C3 | C4 | C5 | 178.7° | 180.0° |
| H3 | C3 | C4 | C7 | 1.6° | 0.1° |
| C4 | C5 | C6 | O9 | 177.2° | 179.9° |
| C4 | C5 | C6 | H6 | 175.6° | 180.0° |
| C5 | C4 | C7 | O8 | 113.2° | 0.0° |
| C5 | C4 | C7 | O12 | 65.8° | 180.0° |
| C4 | C5 | O9 | P1 | 170.9° | 150.0° |
| C7 | C4 | C5 | C6 | 176.4° | 180.0° |
| C7 | C4 | C5 | O9 | 1.1° | 0.0° |
| C4 | C7 | O8 | O12 | 179.1° | 180.0° |
| C6 | C5 | O9 | P1 | 6.5° | 30.0° |
| O9 | C5 | C6 | H6 | 1.6° | 0.0° |
| C5 | O9 | P1 | O11 | 113.5° | 57.2° |
| C5 | O9 | P1 | O13 | 18.2° | 174.7° |
| C5 | O9 | P1 | HP1 | 130.0° | 60.0° |
| O9 | P1 | O11 | O13 | 129.2° | 120.2° |
| O9 | P1 | O11 | HP1 | 119.8° | 107.8° |
| O9 | P1 | O13 | HP1 | 118.8° | 105.5° |
| O11 | P1 | O13 | HP1 | 114.7° | 132.6° |
