1WB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | CC | doub | 1.21Å | 1.26Å | |
| O22 | CCC | doub | 1.21Å | 1.26Å | |
| CC | C1 | sing | 1.48Å | 1.49Å | |
| CC | O2 | sing | 1.35Å | 1.26Å | |
| CO1 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| CO1 | CM1 | sing | 1.39Å | 1.38Å | Aromatic |
| CCC | O11 | sing | 1.35Å | 1.26Å | |
| CCC | CM1 | sing | 1.48Å | 1.48Å | |
| C1 | CO2 | sing | 1.40Å | 1.40Å | Aromatic |
| CM1 | CZ | doub | 1.40Å | 1.39Å | Aromatic |
| CO2 | CM2 | doub | 1.39Å | 1.39Å | Aromatic |
| CZ | CM2 | sing | 1.39Å | 1.38Å | Aromatic |
| CM2 | OM | sing | 1.36Å | 1.38Å | |
| OM | CV | sing | 1.43Å | 1.38Å | |
| CO1 | H1 | sing | 1.08Å | 1.08Å | |
| CO2 | H2 | sing | 1.08Å | 1.08Å | |
| CZ | H3 | sing | 1.08Å | 1.08Å | |
| CV | H4 | sing | 1.09Å | 1.10Å | |
| CV | H5 | sing | 1.09Å | 1.10Å | |
| CV | H6 | sing | 1.09Å | 1.10Å | |
| O2 | H7 | sing | 0.97Å | 0.95Å | |
| O11 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | CC | C1 | 119.8° | 120.0° |
| O1 | CC | O2 | 120.7° | 120.0° |
| O22 | CCC | O11 | 122.7° | 120.0° |
| O22 | CCC | CM1 | 119.1° | 120.0° |
| C1 | CC | O2 | 119.5° | 120.0° |
| CC | C1 | CO1 | 118.9° | 120.1° |
| CC | C1 | CO2 | 121.0° | 120.1° |
| CC | O2 | H7 | 109.5° | 117.0° |
| C1 | CO1 | CM1 | 119.0° | 119.8° |
| CO1 | C1 | CO2 | 120.1° | 119.9° |
| C1 | CO1 | H1 | 120.5° | 120.1° |
| CO1 | CM1 | CCC | 120.1° | 120.1° |
| CO1 | CM1 | CZ | 121.3° | 119.9° |
| CM1 | CO1 | H1 | 120.5° | 120.1° |
| O11 | CCC | CM1 | 118.2° | 120.0° |
| CCC | O11 | H8 | 109.5° | 117.0° |
| CCC | CM1 | CZ | 118.7° | 120.0° |
| C1 | CO2 | CM2 | 120.3° | 120.1° |
| C1 | CO2 | H2 | 119.8° | 120.0° |
| CM1 | CZ | CM2 | 119.9° | 120.1° |
| CM1 | CZ | H3 | 120.1° | 120.0° |
| CO2 | CM2 | CZ | 119.4° | 120.2° |
| CO2 | CM2 | OM | 121.7° | 119.9° |
| CM2 | CO2 | H2 | 119.8° | 119.9° |
| CZ | CM2 | OM | 118.9° | 119.9° |
| CM2 | CZ | H3 | 120.0° | 120.0° |
| CM2 | OM | CV | 121.1° | 117.0° |
| OM | CV | H4 | 109.5° | 109.5° |
| OM | CV | H5 | 109.4° | 109.5° |
| OM | CV | H6 | 109.5° | 109.5° |
| H4 | CV | H5 | 109.5° | 109.5° |
| H4 | CV | H6 | 109.5° | 109.4° |
| H5 | CV | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | CC | C1 | O2 | 180.0° | 179.9° |
| O1 | CC | C1 | CO1 | 27.0° | 0.3° |
| O1 | CC | C1 | CO2 | 153.2° | 180.0° |
| O1 | CC | O2 | H7 | 0.0° | 0.1° |
| O22 | CCC | CM1 | CO1 | 14.8° | 0.0° |
| O22 | CCC | O11 | CM1 | 179.4° | 179.9° |
| O22 | CCC | CM1 | CZ | 164.1° | 179.9° |
| O22 | CCC | O11 | H8 | 0.0° | 0.1° |
| CC | C1 | CO1 | CO2 | 179.9° | 179.7° |
| CC | C1 | CO1 | CM1 | 179.8° | 179.7° |
| CC | C1 | CO2 | CM2 | 179.8° | 179.7° |
| CC | C1 | CO1 | H1 | 0.2° | 0.3° |
| CC | C1 | CO2 | H2 | 0.2° | 0.3° |
| C1 | CC | O2 | H7 | 180.0° | 180.0° |
| O2 | CC | C1 | CO1 | 153.0° | 179.7° |
| O2 | CC | C1 | CO2 | 26.9° | 0.0° |
| C1 | CO1 | CM1 | H1 | 180.0° | 179.9° |
| C1 | CO1 | CM1 | CCC | 179.3° | 179.9° |
| C1 | CO1 | CM1 | CZ | 0.5° | 0.0° |
| CO1 | C1 | CO2 | CM2 | 0.3° | 0.0° |
| CO1 | C1 | CO2 | H2 | 179.7° | 180.0° |
| CO1 | CM1 | CCC | O11 | 165.8° | 180.0° |
| CO1 | CM1 | CCC | CZ | 178.9° | 179.9° |
| CM1 | CO1 | C1 | CO2 | 0.3° | 0.0° |
| CO1 | CM1 | CZ | CM2 | 0.6° | 0.0° |
| CO1 | CM1 | CZ | H3 | 179.4° | 180.0° |
| O11 | CCC | CM1 | CZ | 15.3° | 0.0° |
| CCC | CM1 | CZ | CM2 | 179.5° | 180.0° |
| CCC | CM1 | CO1 | H1 | 0.6° | 0.0° |
| CCC | CM1 | CZ | H3 | 0.6° | 0.0° |
| CM1 | CCC | O11 | H8 | 179.4° | 180.0° |
| C1 | CO2 | CM2 | H2 | 180.0° | 180.0° |
| C1 | CO2 | CM2 | CZ | 0.4° | 0.0° |
| C1 | CO2 | CM2 | OM | 179.7° | 180.0° |
| CO2 | C1 | CO1 | H1 | 179.6° | 180.0° |
| CM1 | CZ | CM2 | CO2 | 0.5° | 0.0° |
| CM1 | CZ | CM2 | H3 | 180.0° | 180.0° |
| CM1 | CZ | CM2 | OM | 179.5° | 180.0° |
| CZ | CM1 | CO1 | H1 | 179.5° | 179.9° |
| CO2 | CM2 | CZ | OM | 179.9° | 180.0° |
| CO2 | CM2 | OM | CV | 22.4° | 180.0° |
| CO2 | CM2 | CZ | H3 | 179.5° | 180.0° |
| CZ | CM2 | OM | CV | 157.5° | 0.0° |
| CZ | CM2 | CO2 | H2 | 179.6° | 180.0° |
| OM | CM2 | CO2 | H2 | 0.3° | 0.0° |
| OM | CM2 | CZ | H3 | 0.4° | 0.0° |
| CM2 | OM | CV | H4 | 180.0° | 179.9° |
| CM2 | OM | CV | H5 | 60.0° | 60.0° |
| CM2 | OM | CV | H6 | 60.0° | 60.0° |
| OM | CV | H4 | H5 | 120.0° | 120.1° |
| OM | CV | H4 | H6 | 120.0° | 120.0° |
| OM | CV | H5 | H6 | 120.0° | 120.0° |
| H4 | CV | H5 | H6 | 120.0° | 119.9° |
