L85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NA | NB | doub | 1.29Å | 1.23Å | |
| NA | CH | sing | 1.37Å | 1.33Å | |
| NB | CG | sing | 1.37Å | 1.33Å | |
| CG | CD1 | doub | 1.40Å | 1.39Å | Aromatic |
| CG | CD2 | sing | 1.40Å | 1.39Å | Aromatic |
| CH | CI1 | doub | 1.40Å | 1.38Å | Aromatic |
| CH | CI2 | sing | 1.40Å | 1.39Å | Aromatic |
| OH | CZ | sing | 1.36Å | 1.37Å | |
| OH | HOH | sing | 0.97Å | 0.95Å | |
| CK | CJ1 | doub | 1.38Å | 1.38Å | Aromatic |
| CK | CJ2 | sing | 1.38Å | 1.38Å | Aromatic |
| CK | SO4 | sing | 1.76Å | 1.75Å | |
| OT | SO4 | sing | 1.52Å | 1.43Å | |
| OT | HOT | sing | 0.97Å | 0.95Å | |
| CZ | CE1 | doub | 1.39Å | 1.38Å | Aromatic |
| CZ | CE2 | sing | 1.39Å | 1.38Å | Aromatic |
| OC1 | SO4 | doub | 1.42Å | 1.50Å | |
| OC2 | SO4 | doub | 1.42Å | 1.50Å | |
| CD1 | CE1 | sing | 1.38Å | 1.37Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.38Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CI1 | CJ1 | sing | 1.38Å | 1.38Å | Aromatic |
| CI1 | HI1 | sing | 1.08Å | 1.08Å | |
| CI2 | CJ2 | doub | 1.38Å | 1.38Å | Aromatic |
| CI2 | HI2 | sing | 1.08Å | 1.08Å | |
| CJ1 | HJ1 | sing | 1.08Å | 1.08Å | |
| CJ2 | HJ2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NB | NA | CH | 119.9° | 120.0° |
| NA | NB | CG | 119.7° | 120.0° |
| NA | CH | CI1 | 120.5° | 120.2° |
| NA | CH | CI2 | 120.8° | 120.2° |
| NB | CG | CD1 | 121.0° | 120.1° |
| NB | CG | CD2 | 120.4° | 120.1° |
| CD1 | CG | CD2 | 118.6° | 119.8° |
| CG | CD1 | CE1 | 120.8° | 119.9° |
| CG | CD1 | HD1 | 119.6° | 120.1° |
| CG | CD2 | CE2 | 120.8° | 119.9° |
| CG | CD2 | HD2 | 119.6° | 120.0° |
| CI1 | CH | CI2 | 118.7° | 119.7° |
| CH | CI1 | CJ1 | 120.9° | 119.8° |
| CH | CI1 | HI1 | 119.6° | 120.1° |
| CH | CI2 | CJ2 | 120.8° | 119.9° |
| CH | CI2 | HI2 | 119.6° | 120.1° |
| CZ | OH | HOH | 109.5° | 113.9° |
| OH | CZ | CE1 | 119.8° | 119.9° |
| OH | CZ | CE2 | 119.6° | 119.9° |
| CJ1 | CK | CJ2 | 120.4° | 120.3° |
| CJ1 | CK | SO4 | 119.8° | 119.8° |
| CK | CJ1 | CI1 | 119.6° | 120.1° |
| CK | CJ1 | HJ1 | 120.2° | 119.9° |
| CJ2 | CK | SO4 | 119.7° | 119.8° |
| CK | CJ2 | CI2 | 119.5° | 120.2° |
| CK | CJ2 | HJ2 | 120.2° | 119.9° |
| CK | SO4 | OT | 109.5° | 107.2° |
| CK | SO4 | OC1 | 109.4° | 106.4° |
| CK | SO4 | OC2 | 109.3° | 106.4° |
| SO4 | OT | HOT | 109.5° | 114.0° |
| OT | SO4 | OC1 | 109.4° | 106.4° |
| OT | SO4 | OC2 | 109.4° | 106.4° |
| CE1 | CZ | CE2 | 120.6° | 120.2° |
| CZ | CE1 | CD1 | 119.8° | 120.1° |
| CZ | CE1 | HE1 | 120.1° | 120.0° |
| CZ | CE2 | CD2 | 119.4° | 120.1° |
| CZ | CE2 | HE2 | 120.3° | 119.9° |
| OC1 | SO4 | OC2 | 109.9° | 123.2° |
| CE1 | CD1 | HD1 | 119.6° | 120.0° |
| CD1 | CE1 | HE1 | 120.1° | 119.9° |
| CE2 | CD2 | HD2 | 119.6° | 120.1° |
| CD2 | CE2 | HE2 | 120.3° | 119.9° |
| CJ1 | CI1 | HI1 | 119.5° | 120.0° |
| CI1 | CJ1 | HJ1 | 120.2° | 119.9° |
| CJ2 | CI2 | HI2 | 119.6° | 120.1° |
| CI2 | CJ2 | HJ2 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NA | NB | CG | CD1 | 180.0° | 180.0° |
| NA | NB | CG | CD2 | 0.4° | 0.2° |
| NB | NA | CH | CI1 | 0.0° | 180.0° |
| NB | NA | CH | CI2 | 179.9° | 0.4° |
| CH | NA | NB | CG | 179.9° | 180.0° |
| NA | CH | CI1 | CI2 | 179.9° | 179.7° |
| NA | CH | CI1 | CJ1 | 179.9° | 180.0° |
| NA | CH | CI1 | HI1 | 0.1° | 0.1° |
| NA | CH | CI2 | CJ2 | 179.9° | 179.9° |
| NA | CH | CI2 | HI2 | 0.1° | 0.1° |
| NB | CG | CD1 | CD2 | 179.6° | 179.8° |
| NB | CG | CD1 | CE1 | 179.6° | 180.0° |
| NB | CG | CD1 | HD1 | 0.4° | 0.1° |
| NB | CG | CD2 | CE2 | 179.8° | 180.0° |
| NB | CG | CD2 | HD2 | 0.2° | 0.0° |
| CG | CD1 | CE1 | CZ | 0.2° | 0.1° |
| CG | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG | CD2 | CE2 | 0.1° | 0.3° |
| CD1 | CG | CD2 | HD2 | 179.8° | 179.8° |
| CG | CD1 | CE1 | HE1 | 179.8° | 179.8° |
| CG | CD2 | CE2 | CZ | 0.2° | 0.0° |
| CD2 | CG | CD1 | CE1 | 0.0° | 0.2° |
| CD2 | CG | CD1 | HD1 | 180.0° | 179.7° |
| CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | CE2 | HE2 | 179.9° | 179.7° |
| CH | CI1 | CJ1 | CK | 0.1° | 0.1° |
| CH | CI1 | CJ1 | HI1 | 180.0° | 179.9° |
| CI1 | CH | CI2 | CJ2 | 0.0° | 0.3° |
| CI1 | CH | CI2 | HI2 | 180.0° | 179.7° |
| CH | CI1 | CJ1 | HJ1 | 180.0° | 179.7° |
| CH | CI2 | CJ2 | CK | 0.1° | 0.0° |
| CI2 | CH | CI1 | CJ1 | 0.1° | 0.3° |
| CI2 | CH | CI1 | HI1 | 180.0° | 179.8° |
| CH | CI2 | CJ2 | HI2 | 180.0° | 180.0° |
| CH | CI2 | CJ2 | HJ2 | 179.9° | 179.7° |
| OH | CZ | CE1 | CE2 | 179.8° | 179.8° |
| OH | CZ | CE1 | CD1 | 179.9° | 180.0° |
| OH | CZ | CE2 | CD2 | 179.8° | 180.0° |
| OH | CZ | CE1 | HE1 | 0.0° | 0.2° |
| OH | CZ | CE2 | HE2 | 0.2° | 0.3° |
| HOH | OH | CZ | CE1 | 180.0° | 90.0° |
| HOH | OH | CZ | CE2 | 0.2° | 89.8° |
| CJ1 | CK | CJ2 | SO4 | 179.9° | 179.8° |
| CJ1 | CK | SO4 | OT | 146.1° | 90.0° |
| CJ1 | CK | SO4 | OC1 | 26.3° | 156.4° |
| CJ1 | CK | SO4 | OC2 | 94.1° | 23.5° |
| CK | CJ1 | CI1 | HJ1 | 180.0° | 179.8° |
| CK | CJ1 | CI1 | HI1 | 180.0° | 180.0° |
| CJ1 | CK | CJ2 | CI2 | 0.1° | 0.2° |
| CJ1 | CK | CJ2 | HJ2 | 179.9° | 179.9° |
| CJ2 | CK | SO4 | OT | 33.8° | 89.7° |
| CJ2 | CK | SO4 | OC1 | 153.6° | 23.8° |
| CJ2 | CK | SO4 | OC2 | 86.0° | 156.7° |
| CJ2 | CK | CJ1 | CI1 | 0.0° | 0.2° |
| CK | CJ2 | CI2 | HJ2 | 180.0° | 179.7° |
| CK | CJ2 | CI2 | HI2 | 179.9° | 180.0° |
| CJ2 | CK | CJ1 | HJ1 | 180.0° | 180.0° |
| CK | SO4 | OT | OC1 | 119.8° | 113.5° |
| CK | SO4 | OT | OC2 | 119.8° | 113.5° |
| CK | SO4 | OT | HOT | 119.8° | 179.9° |
| CK | SO4 | OC1 | OC2 | 120.0° | 122.9° |
| SO4 | CK | CJ1 | CI1 | 179.9° | 180.0° |
| SO4 | CK | CJ2 | CI2 | 179.8° | 180.0° |
| SO4 | CK | CJ1 | HJ1 | 0.1° | 0.2° |
| SO4 | CK | CJ2 | HJ2 | 0.2° | 0.3° |
| OT | SO4 | OC1 | OC2 | 120.1° | 123.0° |
| HOT | OT | SO4 | OC1 | 120.4° | 66.5° |
| HOT | OT | SO4 | OC2 | 0.0° | 66.4° |
| CZ | CE1 | CD1 | HE1 | 180.0° | 179.7° |
| CZ | CE1 | CD1 | HD1 | 179.9° | 180.0° |
| CE1 | CZ | CE2 | CD2 | 0.1° | 0.2° |
| CE1 | CZ | CE2 | HE2 | 180.0° | 180.0° |
| CE2 | CZ | CE1 | CD1 | 0.1° | 0.3° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 179.8° |
| CZ | CE2 | CD2 | HD2 | 179.8° | 180.0° |
| CE2 | CZ | CE1 | HE1 | 179.8° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.2° | 0.3° |
| HD2 | CD2 | CE2 | HE2 | 0.2° | 0.2° |
| HI1 | CI1 | CJ1 | HJ1 | 0.0° | 0.1° |
| HI2 | CI2 | CJ2 | HJ2 | 0.1° | 0.3° |
