05R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OBF | CBE | doub | 1.21Å | 1.23Å | |
| CBE | CBG | sing | 1.51Å | 1.54Å | |
| CBG | CBH | sing | 1.51Å | 1.37Å | |
| CBG | HBG | sing | 1.09Å | 1.10Å | |
| CBG | HBGA | sing | 1.09Å | 1.10Å | |
| CBI | CBH | doub | 1.38Å | 1.39Å | Aromatic |
| CBH | CBO | sing | 1.38Å | 1.38Å | Aromatic |
| CBI | CBJ | sing | 1.38Å | 1.38Å | Aromatic |
| CBI | HBI | sing | 1.08Å | 1.08Å | |
| CBJ | CBK | doub | 1.38Å | 1.39Å | Aromatic |
| CBJ | HBJ | sing | 1.08Å | 1.08Å | |
| CBK | CLL | sing | 1.74Å | 1.69Å | |
| CBK | CBM | sing | 1.38Å | 1.39Å | Aromatic |
| CBO | CBM | doub | 1.38Å | 1.38Å | Aromatic |
| CBM | CLN | sing | 1.74Å | 1.79Å | |
| CBO | HBO | sing | 1.08Å | 1.08Å | |
| CBE | OXT | sing | 1.34Å | 1.34Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBF | CBE | CBG | 122.0° | 120.0° |
| OBF | CBE | OXT | 125.0° | 120.0° |
| CBE | CBG | CBH | 112.3° | 109.5° |
| CBE | CBG | HBG | 108.8° | 109.5° |
| CBE | CBG | HBGA | 108.8° | 109.4° |
| CBG | CBE | OXT | 112.9° | 120.0° |
| CBH | CBG | HBG | 108.7° | 109.5° |
| CBH | CBG | HBGA | 108.7° | 109.5° |
| CBG | CBH | CBI | 119.0° | 120.0° |
| CBG | CBH | CBO | 118.6° | 120.0° |
| HBG | CBG | HBGA | 109.5° | 109.5° |
| CBI | CBH | CBO | 122.4° | 120.0° |
| CBH | CBI | CBJ | 119.4° | 120.1° |
| CBH | CBI | HBI | 120.3° | 119.9° |
| CBH | CBO | CBM | 118.3° | 120.0° |
| CBH | CBO | HBO | 120.8° | 119.9° |
| CBJ | CBI | HBI | 120.3° | 120.0° |
| CBI | CBJ | CBK | 118.5° | 120.0° |
| CBI | CBJ | HBJ | 120.8° | 120.0° |
| CBK | CBJ | HBJ | 120.7° | 120.0° |
| CBJ | CBK | CLL | 119.0° | 120.0° |
| CBJ | CBK | CBM | 122.1° | 120.0° |
| CLL | CBK | CBM | 118.8° | 120.0° |
| CBK | CBM | CBO | 119.3° | 120.0° |
| CBK | CBM | CLN | 120.5° | 120.0° |
| CBO | CBM | CLN | 120.3° | 120.0° |
| CBM | CBO | HBO | 120.9° | 120.0° |
| CBE | OXT | HXT | 109.5° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBF | CBE | CBG | OXT | 178.8° | 179.7° |
| OBF | CBE | CBG | CBH | 48.0° | 0.3° |
| OBF | CBE | CBG | HBG | 168.4° | 119.7° |
| OBF | CBE | CBG | HBGA | 72.4° | 120.3° |
| OBF | CBE | OXT | HXT | 0.0° | 0.3° |
| CBE | CBG | CBH | HBG | 120.4° | 120.0° |
| CBE | CBG | CBH | HBGA | 120.4° | 120.0° |
| CBE | CBG | HBG | HBGA | 118.8° | 120.0° |
| CBE | CBG | CBH | CBI | 94.3° | 89.7° |
| CBE | CBG | CBH | CBO | 86.4° | 90.0° |
| CBG | CBE | OXT | HXT | 178.8° | 180.0° |
| CBH | CBG | HBG | HBGA | 118.7° | 120.0° |
| CBG | CBH | CBI | CBO | 179.3° | 179.7° |
| CBG | CBH | CBI | CBJ | 180.0° | 180.0° |
| CBG | CBH | CBI | HBI | 0.0° | 0.1° |
| CBG | CBH | CBO | CBM | 180.0° | 179.8° |
| CBG | CBH | CBO | HBO | 0.0° | 0.0° |
| CBH | CBG | CBE | OXT | 133.1° | 180.0° |
| HBG | CBG | CBH | CBI | 145.3° | 150.3° |
| HBG | CBG | CBH | CBO | 34.0° | 30.0° |
| HBG | CBG | CBE | OXT | 12.7° | 60.0° |
| HBGA | CBG | CBH | CBI | 26.1° | 30.3° |
| HBGA | CBG | CBH | CBO | 153.2° | 150.0° |
| HBGA | CBG | CBE | OXT | 106.5° | 60.0° |
| CBH | CBI | CBJ | HBI | 180.0° | 179.9° |
| CBH | CBI | CBJ | CBK | 0.4° | 0.1° |
| CBH | CBI | CBJ | HBJ | 179.6° | 180.0° |
| CBI | CBH | CBO | CBM | 0.7° | 0.5° |
| CBI | CBH | CBO | HBO | 179.3° | 179.7° |
| CBO | CBH | CBI | CBJ | 0.7° | 0.3° |
| CBO | CBH | CBI | HBI | 179.3° | 179.8° |
| CBH | CBO | CBM | CBK | 0.4° | 0.5° |
| CBH | CBO | CBM | HBO | 180.0° | 179.8° |
| CBH | CBO | CBM | CLN | 179.6° | 179.7° |
| CBI | CBJ | CBK | HBJ | 180.0° | 180.0° |
| CBI | CBJ | CBK | CLL | 179.6° | 179.9° |
| CBI | CBJ | CBK | CBM | 0.1° | 0.0° |
| HBI | CBI | CBJ | CBK | 179.6° | 179.9° |
| HBI | CBI | CBJ | HBJ | 0.4° | 0.1° |
| CBJ | CBK | CLL | CBM | 179.7° | 180.0° |
| CBJ | CBK | CBM | CBO | 0.1° | 0.2° |
| CBJ | CBK | CBM | CLN | 179.8° | 180.0° |
| HBJ | CBJ | CBK | CLL | 0.4° | 0.0° |
| HBJ | CBJ | CBK | CBM | 179.9° | 180.0° |
| CLL | CBK | CBM | CBO | 179.6° | 179.7° |
| CLL | CBK | CBM | CLN | 0.5° | 0.1° |
| CBK | CBM | CBO | CLN | 180.0° | 179.8° |
| CBK | CBM | CBO | HBO | 179.6° | 179.7° |
| CLN | CBM | CBO | HBO | 0.5° | 0.1° |






