MPB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O1 | doub | 1.21Å | 1.23Å | |
| C | O2 | sing | 1.35Å | 1.49Å | |
| C | C1 | sing | 1.47Å | 1.50Å | |
| O2 | CM | sing | 1.45Å | 1.50Å | |
| CM | HM1 | sing | 1.09Å | 1.12Å | |
| CM | HM2 | sing | 1.09Å | 1.11Å | |
| CM | HM3 | sing | 1.09Å | 1.12Å | |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O4 | sing | 1.36Å | 1.39Å | |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C | O2 | 119.1° | 119.9° |
| O1 | C | C1 | 120.5° | 120.0° |
| O2 | C | C1 | 120.4° | 120.0° |
| C | O2 | CM | 113.7° | 120.0° |
| C | C1 | C2 | 122.3° | 120.1° |
| C | C1 | C6 | 119.2° | 120.1° |
| O2 | CM | HM1 | 113.7° | 109.4° |
| O2 | CM | HM2 | 110.7° | 109.4° |
| O2 | CM | HM3 | 110.7° | 109.5° |
| HM1 | CM | HM2 | 110.7° | 109.5° |
| HM1 | CM | HM3 | 110.6° | 109.5° |
| HM2 | CM | HM3 | 99.6° | 109.5° |
| C2 | C1 | C6 | 118.6° | 119.9° |
| C1 | C2 | C3 | 122.2° | 119.9° |
| C1 | C2 | H2 | 118.7° | 120.1° |
| C1 | C6 | C5 | 119.4° | 119.9° |
| C1 | C6 | H6 | 120.5° | 120.1° |
| C3 | C2 | H2 | 119.2° | 120.0° |
| C2 | C3 | C4 | 119.2° | 120.1° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C4 | C3 | H3 | 120.8° | 119.9° |
| C3 | C4 | C5 | 118.7° | 120.2° |
| C3 | C4 | O4 | 119.0° | 119.9° |
| C5 | C4 | O4 | 122.3° | 119.9° |
| C4 | C5 | C6 | 122.0° | 120.1° |
| C4 | C5 | H5 | 118.8° | 120.0° |
| C4 | O4 | HO4 | 119.0° | 106.8° |
| C6 | C5 | H5 | 119.2° | 119.9° |
| C5 | C6 | H6 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C | O2 | C1 | 179.6° | 179.9° |
| O1 | C | O2 | CM | 19.5° | 0.0° |
| O1 | C | C1 | C2 | 0.3° | 0.0° |
| O1 | C | C1 | C6 | 177.6° | 179.7° |
| C | O2 | CM | HM1 | 180.0° | 180.0° |
| C | O2 | CM | HM2 | 54.7° | 60.1° |
| C | O2 | CM | HM3 | 54.8° | 59.9° |
| O2 | C | C1 | C2 | 179.9° | 180.0° |
| O2 | C | C1 | C6 | 2.1° | 0.2° |
| C1 | C | O2 | CM | 160.9° | 180.0° |
| C | C1 | C2 | C6 | 177.9° | 179.7° |
| C | C1 | C2 | C3 | 179.7° | 179.9° |
| C | C1 | C2 | H2 | 0.2° | 0.0° |
| C | C1 | C6 | C5 | 179.9° | 179.7° |
| C | C1 | C6 | H6 | 0.2° | 0.2° |
| O2 | CM | HM1 | HM2 | 125.3° | 119.9° |
| O2 | CM | HM1 | HM3 | 125.3° | 120.1° |
| O2 | CM | HM2 | HM3 | 116.6° | 120.0° |
| HM1 | CM | HM2 | HM3 | 116.4° | 120.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.1° | 0.1° |
| C1 | C2 | C3 | H3 | 178.9° | 179.9° |
| C2 | C1 | C6 | C5 | 1.9° | 0.6° |
| C2 | C1 | C6 | H6 | 178.1° | 179.9° |
| C6 | C1 | C2 | C3 | 1.9° | 0.3° |
| C6 | C1 | C2 | H2 | 178.1° | 179.8° |
| C1 | C6 | C5 | C4 | 1.2° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | H5 | 178.8° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | O4 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 178.9° | 180.0° |
| H2 | C2 | C3 | H3 | 1.1° | 0.0° |
| C3 | C4 | C5 | O4 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 90.0° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | O4 | 0.0° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 178.8° | 180.0° |
| C5 | C4 | O4 | HO4 | 0.3° | 90.0° |
| O4 | C4 | C5 | C6 | 179.9° | 179.7° |
| O4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 1.2° | 0.3° |
