MBO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| HG | CE1 | sing | 2.10Å | 2.06Å | |
| CE1 | CE2 | sing | 1.38Å | 1.40Å | Aromatic |
| CE1 | CE6 | doub | 1.38Å | 1.39Å | Aromatic |
| CE2 | CE3 | doub | 1.38Å | 1.38Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.10Å | |
| CE3 | CE4 | sing | 1.40Å | 1.40Å | Aromatic |
| CE3 | HE3 | sing | 1.08Å | 1.10Å | |
| CE4 | CE5 | doub | 1.40Å | 1.41Å | Aromatic |
| CE4 | CZ | sing | 1.48Å | 1.51Å | |
| CE5 | CE6 | sing | 1.38Å | 1.39Å | Aromatic |
| CE5 | HE5 | sing | 1.08Å | 1.10Å | |
| CE6 | HE6 | sing | 1.08Å | 1.10Å | |
| CZ | OZ1 | doub | 1.21Å | 1.39Å | |
| CZ | OZ2 | sing | 1.35Å | 1.25Å | |
| OZ2 | HZ2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| HG | CE1 | CE2 | 121.0° | 119.9° |
| HG | CE1 | CE6 | 119.5° | 119.9° |
| CE2 | CE1 | CE6 | 119.4° | 120.3° |
| CE1 | CE2 | CE3 | 121.4° | 120.2° |
| CE1 | CE2 | HE2 | 119.9° | 119.9° |
| CE1 | CE6 | CE5 | 120.2° | 120.2° |
| CE1 | CE6 | HE6 | 120.0° | 119.9° |
| CE3 | CE2 | HE2 | 118.7° | 119.9° |
| CE2 | CE3 | CE4 | 119.0° | 119.9° |
| CE2 | CE3 | HE3 | 119.7° | 120.1° |
| CE4 | CE3 | HE3 | 121.3° | 120.1° |
| CE3 | CE4 | CE5 | 120.4° | 119.6° |
| CE3 | CE4 | CZ | 127.2° | 120.2° |
| CE5 | CE4 | CZ | 112.4° | 120.2° |
| CE4 | CE5 | CE6 | 119.5° | 119.9° |
| CE4 | CE5 | HE5 | 120.8° | 120.0° |
| CE4 | CZ | OZ1 | 115.7° | 120.0° |
| CE4 | CZ | OZ2 | 125.5° | 120.0° |
| CE6 | CE5 | HE5 | 119.7° | 120.1° |
| CE5 | CE6 | HE6 | 119.8° | 119.9° |
| OZ1 | CZ | OZ2 | 118.6° | 120.0° |
| CZ | OZ2 | HZ2 | 125.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| HG | CE1 | CE2 | CE6 | 179.2° | 180.0° |
| HG | CE1 | CE2 | CE3 | 179.1° | 180.0° |
| HG | CE1 | CE2 | HE2 | 0.9° | 0.1° |
| HG | CE1 | CE6 | CE5 | 178.7° | 179.8° |
| HG | CE1 | CE6 | HE6 | 1.4° | 0.1° |
| CE1 | CE2 | CE3 | HE2 | 180.0° | 179.9° |
| CE1 | CE2 | CE3 | CE4 | 0.2° | 0.0° |
| CE1 | CE2 | CE3 | HE3 | 179.8° | 180.0° |
| CE2 | CE1 | CE6 | CE5 | 0.5° | 0.2° |
| CE2 | CE1 | CE6 | HE6 | 179.5° | 179.9° |
| CE6 | CE1 | CE2 | CE3 | 0.0° | 0.0° |
| CE6 | CE1 | CE2 | HE2 | 180.0° | 179.9° |
| CE1 | CE6 | CE5 | CE4 | 0.7° | 0.4° |
| CE1 | CE6 | CE5 | HE6 | 180.0° | 179.9° |
| CE1 | CE6 | CE5 | HE5 | 179.3° | 179.9° |
| CE2 | CE3 | CE4 | HE3 | 180.0° | 180.0° |
| CE2 | CE3 | CE4 | CE5 | 0.1° | 0.2° |
| CE2 | CE3 | CE4 | CZ | 178.0° | 180.0° |
| HE2 | CE2 | CE3 | CE4 | 179.8° | 179.9° |
| HE2 | CE2 | CE3 | HE3 | 0.2° | 0.1° |
| CE3 | CE4 | CE5 | CZ | 178.3° | 179.8° |
| CE3 | CE4 | CE5 | CE6 | 0.4° | 0.4° |
| CE3 | CE4 | CE5 | HE5 | 179.6° | 179.9° |
| CE3 | CE4 | CZ | OZ1 | 5.0° | 0.0° |
| CE3 | CE4 | CZ | OZ2 | 179.9° | 180.0° |
| HE3 | CE3 | CE4 | CE5 | 179.9° | 179.8° |
| HE3 | CE3 | CE4 | CZ | 2.0° | 0.0° |
| CE4 | CE5 | CE6 | HE5 | 180.0° | 179.6° |
| CE4 | CE5 | CE6 | HE6 | 179.3° | 179.7° |
| CE5 | CE4 | CZ | OZ1 | 176.8° | 179.8° |
| CE5 | CE4 | CZ | OZ2 | 1.8° | 0.2° |
| CZ | CE4 | CE5 | CE6 | 178.7° | 179.8° |
| CZ | CE4 | CE5 | HE5 | 1.3° | 0.3° |
| CE4 | CZ | OZ1 | OZ2 | 175.4° | 180.0° |
| CE4 | CZ | OZ2 | HZ2 | 179.9° | 180.0° |
| HE5 | CE5 | CE6 | HE6 | 0.7° | 0.2° |
| OZ1 | CZ | OZ2 | HZ2 | 5.0° | 0.0° |
