J28
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | OT | sing | 1.52Å | 1.43Å | |
| S | OC1 | doub | 1.42Å | 1.50Å | |
| S | OC2 | doub | 1.42Å | 1.50Å | |
| S | CJ1 | sing | 1.76Å | 1.75Å | |
| NA | NB | doub | 1.29Å | 1.23Å | |
| NA | CH | sing | 1.37Å | 1.33Å | |
| NB | CG | sing | 1.36Å | 1.33Å | |
| CG | CD1 | doub | 1.41Å | 1.38Å | Aromatic |
| CG | CD2 | sing | 1.40Å | 1.39Å | Aromatic |
| CH | CI1 | doub | 1.40Å | 1.39Å | Aromatic |
| CH | CI2 | sing | 1.40Å | 1.38Å | Aromatic |
| OH | CZ | sing | 1.36Å | 1.37Å | |
| OH | HOH | sing | 0.97Å | 0.95Å | |
| CK | CN | sing | 1.51Å | 1.53Å | |
| CK | CJ1 | doub | 1.38Å | 1.38Å | Aromatic |
| CK | CJ2 | sing | 1.38Å | 1.38Å | Aromatic |
| NL | CD1 | sing | 1.39Å | 1.32Å | |
| NL | HNL | sing | 0.97Å | 1.00Å | |
| NL | HNLA | sing | 0.97Å | 1.00Å | |
| CM | CE2 | sing | 1.51Å | 1.54Å | |
| CM | HM | sing | 1.09Å | 1.10Å | |
| CM | HMA | sing | 1.09Å | 1.10Å | |
| CM | HMB | sing | 1.09Å | 1.10Å | |
| CN | HN | sing | 1.09Å | 1.10Å | |
| CN | HNA | sing | 1.09Å | 1.10Å | |
| CN | HNB | sing | 1.09Å | 1.10Å | |
| CP | CI2 | sing | 1.51Å | 1.53Å | |
| CP | HP | sing | 1.09Å | 1.10Å | |
| CP | HPA | sing | 1.09Å | 1.10Å | |
| CP | HPB | sing | 1.09Å | 1.10Å | |
| OT | HOT | sing | 0.97Å | 0.95Å | |
| CZ | CE1 | doub | 1.39Å | 1.38Å | Aromatic |
| CZ | CE2 | sing | 1.39Å | 1.38Å | Aromatic |
| CD1 | CE1 | sing | 1.39Å | 1.38Å | Aromatic |
| CD2 | CE2 | doub | 1.38Å | 1.38Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | 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 |
| CJ2 | HJ2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OT | S | OC1 | 109.5° | 106.4° |
| OT | S | OC2 | 109.5° | 106.4° |
| OT | S | CJ1 | 109.5° | 107.2° |
| S | OT | HOT | 109.5° | 114.0° |
| OC1 | S | OC2 | 109.4° | 123.1° |
| OC1 | S | CJ1 | 109.4° | 106.4° |
| OC2 | S | CJ1 | 109.5° | 106.4° |
| S | CJ1 | CK | 120.5° | 120.0° |
| S | CJ1 | CI1 | 120.1° | 119.9° |
| NB | NA | CH | 120.5° | 120.0° |
| NA | NB | CG | 119.5° | 120.0° |
| NA | CH | CI1 | 121.0° | 120.1° |
| NA | CH | CI2 | 120.2° | 120.2° |
| NB | CG | CD1 | 120.7° | 120.1° |
| NB | CG | CD2 | 120.6° | 120.2° |
| CD1 | CG | CD2 | 118.7° | 119.7° |
| CG | CD1 | NL | 119.2° | 120.2° |
| CG | CD1 | CE1 | 120.9° | 119.7° |
| CG | CD2 | CE2 | 121.0° | 120.0° |
| CG | CD2 | HD2 | 119.5° | 120.0° |
| CI1 | CH | CI2 | 118.8° | 119.7° |
| CH | CI1 | CJ1 | 120.8° | 119.9° |
| CH | CI1 | HI1 | 119.6° | 120.1° |
| CH | CI2 | CP | 119.5° | 120.1° |
| CH | CI2 | CJ2 | 120.9° | 119.9° |
| CZ | OH | HOH | 109.5° | 113.9° |
| OH | CZ | CE1 | 119.4° | 119.8° |
| OH | CZ | CE2 | 120.0° | 119.9° |
| CN | CK | CJ1 | 120.4° | 119.8° |
| CN | CK | CJ2 | 119.2° | 119.8° |
| CK | CN | HN | 109.5° | 109.5° |
| CK | CN | HNA | 109.5° | 109.5° |
| CK | CN | HNB | 109.4° | 109.5° |
| CJ1 | CK | CJ2 | 120.3° | 120.4° |
| CK | CJ1 | CI1 | 119.4° | 120.1° |
| CK | CJ2 | CI2 | 119.8° | 120.2° |
| CK | CJ2 | HJ2 | 120.1° | 119.9° |
| CD1 | NL | HNL | 109.5° | 120.0° |
| CD1 | NL | HNLA | 109.4° | 120.0° |
| NL | CD1 | CE1 | 119.9° | 120.1° |
| HNL | NL | HNLA | 109.5° | 120.0° |
| CE2 | CM | HM | 109.5° | 109.5° |
| CE2 | CM | HMA | 109.5° | 109.4° |
| CE2 | CM | HMB | 109.5° | 109.5° |
| CM | CE2 | CZ | 120.8° | 119.8° |
| CM | CE2 | CD2 | 119.9° | 119.9° |
| HM | CM | HMA | 109.5° | 109.5° |
| HM | CM | HMB | 109.5° | 109.5° |
| HMA | CM | HMB | 109.5° | 109.4° |
| HN | CN | HNA | 109.4° | 109.5° |
| HN | CN | HNB | 109.5° | 109.4° |
| HNA | CN | HNB | 109.5° | 109.5° |
| CI2 | CP | HP | 109.5° | 109.4° |
| CI2 | CP | HPA | 109.5° | 109.4° |
| CI2 | CP | HPB | 109.5° | 109.4° |
| CP | CI2 | CJ2 | 119.7° | 120.1° |
| HP | CP | HPA | 109.5° | 109.5° |
| HP | CP | HPB | 109.5° | 109.5° |
| HPA | CP | HPB | 109.5° | 109.5° |
| CE1 | CZ | CE2 | 120.6° | 120.3° |
| CZ | CE1 | CD1 | 119.6° | 120.0° |
| CZ | CE1 | HE1 | 120.2° | 120.0° |
| CZ | CE2 | CD2 | 119.3° | 120.3° |
| CD1 | CE1 | HE1 | 120.2° | 120.0° |
| CE2 | CD2 | HD2 | 119.5° | 120.0° |
| CJ1 | CI1 | HI1 | 119.6° | 120.0° |
| CI2 | CJ2 | HJ2 | 120.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OT | S | OC1 | OC2 | 120.0° | 123.0° |
| OT | S | OC1 | CJ1 | 120.0° | 114.1° |
| OT | S | OC2 | CJ1 | 120.1° | 114.1° |
| OT | S | CJ1 | CK | 58.8° | 90.0° |
| OT | S | CJ1 | CI1 | 121.2° | 90.0° |
| OC1 | S | OC2 | CJ1 | 119.9° | 122.9° |
| OC1 | S | CJ1 | CK | 178.8° | 23.6° |
| OC1 | S | OT | HOT | 0.0° | 66.4° |
| OC1 | S | CJ1 | CI1 | 1.3° | 156.4° |
| OC2 | S | CJ1 | CK | 61.3° | 156.4° |
| OC2 | S | OT | HOT | 120.0° | 66.5° |
| OC2 | S | CJ1 | CI1 | 118.6° | 23.6° |
| S | CJ1 | CI1 | CH | 179.9° | 180.0° |
| S | CJ1 | CK | CN | 0.1° | 0.0° |
| S | CJ1 | CK | CI1 | 179.9° | 180.0° |
| S | CJ1 | CK | CJ2 | 179.9° | 179.7° |
| CJ1 | S | OT | HOT | 119.9° | 179.9° |
| S | CJ1 | CI1 | HI1 | 0.1° | 0.0° |
| NA | NB | CG | CD1 | 179.9° | 180.0° |
| NA | NB | CG | CD2 | 0.2° | 0.3° |
| NB | NA | CH | CI1 | 0.0° | 0.0° |
| NB | NA | CH | CI2 | 179.8° | 179.7° |
| CH | NA | NB | CG | 180.0° | 180.0° |
| NA | CH | CI1 | CI2 | 179.8° | 179.7° |
| NA | CH | CI2 | CP | 0.2° | 0.1° |
| NA | CH | CI1 | CJ1 | 179.9° | 179.9° |
| NA | CH | CI1 | HI1 | 0.1° | 0.0° |
| NA | CH | CI2 | CJ2 | 179.9° | 180.0° |
| NB | CG | CD1 | CD2 | 179.8° | 179.7° |
| NB | CG | CD1 | NL | 0.4° | 0.0° |
| NB | CG | CD1 | CE1 | 179.9° | 180.0° |
| NB | CG | CD2 | CE2 | 179.9° | 180.0° |
| NB | CG | CD2 | HD2 | 0.0° | 0.0° |
| CG | CD1 | NL | CE1 | 179.7° | 180.0° |
| CG | CD1 | NL | HNL | 180.0° | 0.0° |
| CG | CD1 | NL | HNLA | 60.0° | 180.0° |
| CG | CD1 | CE1 | CZ | 0.0° | 0.1° |
| CD1 | CG | CD2 | CE2 | 0.1° | 0.3° |
| CD1 | CG | CD2 | HD2 | 179.9° | 179.7° |
| CG | CD1 | CE1 | HE1 | 180.0° | 179.7° |
| CD2 | CG | CD1 | NL | 179.7° | 179.7° |
| CG | CD2 | CE2 | CM | 180.0° | 179.8° |
| CG | CD2 | CE2 | CZ | 0.1° | 0.0° |
| CD2 | CG | CD1 | CE1 | 0.0° | 0.3° |
| CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CH | CI1 | CJ1 | CK | 0.0° | 0.0° |
| CI1 | CH | CI2 | CP | 179.7° | 179.7° |
| CH | CI1 | CJ1 | HI1 | 180.0° | 180.0° |
| CI1 | CH | CI2 | CJ2 | 0.1° | 0.3° |
| CH | CI2 | CJ2 | CK | 0.0° | 0.0° |
| CH | CI2 | CP | CJ2 | 179.8° | 180.0° |
| CH | CI2 | CP | HP | 90.1° | 90.0° |
| CH | CI2 | CP | HPA | 149.9° | 150.0° |
| CH | CI2 | CP | HPB | 29.9° | 30.0° |
| CI2 | CH | CI1 | CJ1 | 0.1° | 0.3° |
| CI2 | CH | CI1 | HI1 | 179.9° | 179.7° |
| CH | CI2 | CJ2 | HJ2 | 180.0° | 179.8° |
| OH | CZ | CE2 | CM | 0.1° | 0.1° |
| OH | CZ | CE1 | CE2 | 180.0° | 179.9° |
| OH | CZ | CE1 | CD1 | 179.9° | 180.0° |
| OH | CZ | CE2 | CD2 | 180.0° | 179.9° |
| OH | CZ | CE1 | HE1 | 0.1° | 0.2° |
| HOH | OH | CZ | CE1 | 180.0° | 90.1° |
| HOH | OH | CZ | CE2 | 0.0° | 89.8° |
| CN | CK | CJ1 | CJ2 | 179.8° | 179.7° |
| CK | CN | HN | HNA | 120.0° | 120.0° |
| CK | CN | HN | HNB | 120.0° | 120.0° |
| CK | CN | HNA | HNB | 120.0° | 120.1° |
| CN | CK | CJ1 | CI1 | 179.9° | 180.0° |
| CN | CK | CJ2 | CI2 | 179.8° | 180.0° |
| CN | CK | CJ2 | HJ2 | 0.1° | 0.2° |
| CJ1 | CK | CN | HN | 89.9° | 90.0° |
| CJ1 | CK | CN | HNA | 150.1° | 150.0° |
| CJ1 | CK | CN | HNB | 30.1° | 30.0° |
| CK | CJ1 | CI1 | HI1 | 180.0° | 180.0° |
| CJ1 | CK | CJ2 | CI2 | 0.0° | 0.3° |
| CJ1 | CK | CJ2 | HJ2 | 179.9° | 180.0° |
| CJ2 | CK | CN | HN | 89.9° | 89.8° |
| CJ2 | CK | CN | HNA | 30.1° | 30.2° |
| CJ2 | CK | CN | HNB | 150.1° | 150.3° |
| CK | CJ2 | CI2 | CP | 179.7° | 180.0° |
| CJ2 | CK | CJ1 | CI1 | 0.1° | 0.3° |
| CK | CJ2 | CI2 | HJ2 | 180.0° | 179.8° |
| CD1 | NL | HNL | HNLA | 120.0° | 180.0° |
| NL | CD1 | CE1 | CZ | 179.7° | 179.9° |
| NL | CD1 | CE1 | HE1 | 0.3° | 0.3° |
| HNL | NL | CD1 | CE1 | 0.3° | 180.0° |
| HNLA | NL | CD1 | CE1 | 119.7° | 0.0° |
| CE2 | CM | HM | HMA | 120.0° | 120.0° |
| CE2 | CM | HM | HMB | 120.0° | 120.0° |
| CE2 | CM | HMA | HMB | 120.0° | 119.9° |
| CM | CE2 | CZ | CE1 | 179.9° | 180.0° |
| CM | CE2 | CZ | CD2 | 179.9° | 179.8° |
| CM | CE2 | CD2 | HD2 | 0.1° | 0.3° |
| HM | CM | HMA | HMB | 120.0° | 120.0° |
| HM | CM | CE2 | CZ | 89.9° | 90.0° |
| HM | CM | CE2 | CD2 | 90.0° | 90.2° |
| HMA | CM | CE2 | CZ | 150.0° | 150.0° |
| HMA | CM | CE2 | CD2 | 30.0° | 29.8° |
| HMB | CM | CE2 | CZ | 30.0° | 30.1° |
| HMB | CM | CE2 | CD2 | 150.0° | 149.7° |
| HN | CN | HNA | HNB | 120.0° | 119.9° |
| CI2 | CP | HP | HPA | 120.0° | 119.9° |
| CI2 | CP | HP | HPB | 120.0° | 120.0° |
| CI2 | CP | HPA | HPB | 120.0° | 120.0° |
| CP | CI2 | CJ2 | HJ2 | 0.2° | 0.2° |
| HP | CP | HPA | HPB | 120.0° | 120.1° |
| HP | CP | CI2 | CJ2 | 90.1° | 90.0° |
| HPA | CP | CI2 | CJ2 | 29.9° | 30.0° |
| HPB | CP | CI2 | CJ2 | 149.9° | 150.0° |
| CZ | CE1 | CD1 | HE1 | 180.0° | 179.8° |
| CE1 | CZ | CE2 | CD2 | 0.0° | 0.2° |
| CE2 | CZ | CE1 | CD1 | 0.1° | 0.2° |
| CZ | CE2 | CD2 | HD2 | 179.9° | 179.9° |
| CE2 | CZ | CE1 | HE1 | 179.9° | 180.0° |
