TY1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CG | CD2 | sing | 1.38Å | 1.44Å | Aromatic |
| OH | CBL | sing | 1.43Å | 1.59Å | |
| CL | OH | sing | 1.36Å | 1.32Å | |
| CL | CE2 | sing | 1.39Å | 1.60Å | Aromatic |
| CZ | CG | sing | 1.51Å | 1.41Å | |
| CZ | HZ | sing | 1.09Å | 1.10Å | |
| CZ | HZA | sing | 1.09Å | 1.10Å | |
| CAA | CBL | sing | 1.53Å | 1.53Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAB | HAB | sing | 1.09Å | 1.10Å | |
| CAB | HABA | sing | 1.09Å | 1.10Å | |
| CAB | HABB | sing | 1.09Å | 1.10Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAC | HACB | sing | 1.09Å | 1.10Å | |
| CBL | CAB | sing | 1.53Å | 1.55Å | |
| CBL | CAC | sing | 1.53Å | 1.52Å | |
| C | CA | sing | 1.51Å | 1.57Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| CA | N | sing | 1.47Å | 1.57Å | |
| CA | CZ | sing | 1.53Å | 1.57Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CD1 | CG | doub | 1.38Å | 1.45Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.40Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.42Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | CL | doub | 1.39Å | 1.45Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H | N | H2 | 109.5° | 111.0° |
| H | N | CA | 109.5° | 111.0° |
| H2 | N | CA | 109.5° | 111.0° |
| CD2 | CG | CZ | 120.6° | 119.9° |
| CD2 | CG | CD1 | 124.7° | 120.2° |
| CG | CD2 | CE2 | 117.5° | 120.0° |
| CG | CD2 | HD2 | 121.2° | 120.0° |
| CBL | OH | CL | 126.3° | 117.0° |
| OH | CBL | CAA | 105.8° | 109.5° |
| OH | CBL | CAB | 118.3° | 109.5° |
| OH | CBL | CAC | 108.4° | 109.5° |
| OH | CL | CE2 | 114.1° | 120.1° |
| OH | CL | CE1 | 132.1° | 120.0° |
| CL | CE2 | CD2 | 121.1° | 119.9° |
| CE2 | CL | CE1 | 113.7° | 119.9° |
| CL | CE2 | HE2 | 119.4° | 120.0° |
| CG | CZ | HZ | 107.2° | 109.4° |
| CG | CZ | HZA | 107.2° | 109.5° |
| CG | CZ | CA | 116.4° | 109.5° |
| CZ | CG | CD1 | 114.7° | 120.0° |
| HZ | CZ | HZA | 111.6° | 109.5° |
| HZ | CZ | CA | 107.2° | 109.4° |
| HZA | CZ | CA | 107.2° | 109.5° |
| CBL | CAA | HAA | 109.5° | 109.4° |
| CBL | CAA | HAAA | 109.5° | 109.4° |
| CBL | CAA | HAAB | 109.5° | 109.4° |
| CAA | CBL | CAB | 103.2° | 109.4° |
| CAA | CBL | CAC | 106.9° | 109.5° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.4° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| HAB | CAB | HABA | 109.5° | 109.5° |
| HAB | CAB | HABB | 109.4° | 109.4° |
| HAB | CAB | CBL | 109.5° | 109.4° |
| HABA | CAB | HABB | 109.5° | 109.5° |
| HABA | CAB | CBL | 109.5° | 109.5° |
| HABB | CAB | CBL | 109.5° | 109.5° |
| HAC | CAC | HACA | 109.5° | 109.5° |
| HAC | CAC | HACB | 109.5° | 109.5° |
| HAC | CAC | CBL | 109.5° | 109.5° |
| HACA | CAC | HACB | 109.5° | 109.5° |
| HACA | CAC | CBL | 109.4° | 109.5° |
| HACB | CAC | CBL | 109.5° | 109.4° |
| CAB | CBL | CAC | 113.2° | 109.5° |
| CA | C | OXT | 118.9° | 120.0° |
| C | CA | N | 104.6° | 109.4° |
| C | CA | CZ | 107.1° | 109.5° |
| C | CA | HA | 114.8° | 109.5° |
| CA | C | O | 122.2° | 120.0° |
| OXT | C | O | 118.9° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| N | CA | CZ | 111.5° | 109.5° |
| N | CA | HA | 110.5° | 109.4° |
| CZ | CA | HA | 108.3° | 109.5° |
| CG | CD1 | CE1 | 117.5° | 120.0° |
| CG | CD1 | HD1 | 121.3° | 120.0° |
| CE1 | CD1 | HD1 | 121.3° | 119.9° |
| CD1 | CE1 | CL | 125.5° | 119.9° |
| CD1 | CE1 | HE1 | 117.3° | 120.0° |
| CE2 | CD2 | HD2 | 121.2° | 120.0° |
| CD2 | CE2 | HE2 | 119.4° | 120.0° |
| CL | CE1 | HE1 | 117.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H | N | H2 | CA | 120.0° | 124.0° |
| H | N | CA | C | 180.0° | 63.9° |
| H | N | CA | CZ | 64.6° | 176.1° |
| H | N | CA | HA | 55.9° | 56.0° |
| H2 | N | CA | C | 60.0° | 60.1° |
| H2 | N | CA | CZ | 175.4° | 60.0° |
| H2 | N | CA | HA | 64.1° | 180.0° |
| CG | CD2 | CE2 | CL | 0.0° | 0.4° |
| CD2 | CG | CZ | CD1 | 179.3° | 179.8° |
| CD2 | CG | CZ | HZ | 49.6° | 150.0° |
| CD2 | CG | CZ | HZA | 169.6° | 30.0° |
| CD2 | CG | CZ | CA | 70.4° | 90.1° |
| CD2 | CG | CD1 | CE1 | 0.1° | 0.0° |
| CD2 | CG | CD1 | HD1 | 179.9° | 180.0° |
| CG | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG | CD2 | CE2 | HE2 | 180.0° | 179.9° |
| CBL | OH | CL | CE2 | 89.8° | 174.7° |
| OH | CBL | CAA | CAB | 124.9° | 120.0° |
| OH | CBL | CAA | CAC | 115.4° | 120.0° |
| OH | CBL | CAA | HAA | 180.0° | 65.2° |
| OH | CBL | CAA | HAAA | 60.0° | 174.8° |
| OH | CBL | CAA | HAAB | 60.0° | 54.8° |
| OH | CBL | CAB | HAB | 180.0° | 60.0° |
| OH | CBL | CAB | HABA | 60.0° | 180.0° |
| OH | CBL | CAB | HABB | 60.0° | 59.9° |
| OH | CBL | CAC | HAC | 180.0° | 54.8° |
| OH | CBL | CAC | HACA | 60.0° | 174.8° |
| OH | CBL | CAC | HACB | 60.0° | 65.2° |
| OH | CBL | CAB | CAC | 128.4° | 120.0° |
| CBL | OH | CL | CE1 | 86.1° | 5.8° |
| OH | CL | CE2 | CE1 | 176.7° | 179.5° |
| CL | OH | CBL | CAA | 67.3° | 55.4° |
| CL | OH | CBL | CAB | 47.7° | 175.3° |
| CL | OH | CBL | CAC | 178.4° | 64.6° |
| OH | CL | CE1 | CD1 | 175.6° | 179.7° |
| OH | CL | CE2 | CD2 | 176.4° | 180.0° |
| OH | CL | CE1 | HE1 | 4.4° | 0.3° |
| OH | CL | CE2 | HE2 | 3.6° | 0.4° |
| CE2 | CL | CE1 | CD1 | 0.3° | 0.2° |
| CL | CE2 | CD2 | HE2 | 180.0° | 179.6° |
| CL | CE2 | CD2 | HD2 | 179.9° | 179.5° |
| CE2 | CL | CE1 | HE1 | 179.7° | 179.8° |
| CG | CZ | HZ | HZA | 117.1° | 120.1° |
| CG | CZ | HZ | CA | 125.7° | 120.0° |
| CG | CZ | HZA | CA | 125.7° | 120.0° |
| CG | CZ | CA | C | 50.9° | 175.0° |
| CG | CZ | CA | N | 63.0° | 65.1° |
| CG | CZ | CA | HA | 175.2° | 54.9° |
| CZ | CG | CD1 | CE1 | 179.1° | 179.7° |
| CZ | CG | CD1 | HD1 | 0.8° | 0.3° |
| CZ | CG | CD2 | CE2 | 179.0° | 180.0° |
| CZ | CG | CD2 | HD2 | 0.9° | 0.0° |
| HZ | CZ | HZA | CA | 117.1° | 120.0° |
| HZ | CZ | CA | C | 170.9° | 55.0° |
| HZ | CZ | CA | N | 57.0° | 175.0° |
| HZ | CZ | CA | HA | 64.9° | 65.0° |
| HZ | CZ | CG | CD1 | 131.1° | 30.2° |
| HZA | CZ | CA | C | 69.1° | 65.0° |
| HZA | CZ | CA | N | 177.0° | 55.0° |
| HZA | CZ | CA | HA | 55.1° | 175.0° |
| HZA | CZ | CG | CD1 | 11.1° | 150.3° |
| CBL | CAA | HAA | HAAA | 120.0° | 120.0° |
| CBL | CAA | HAA | HAAB | 120.0° | 120.0° |
| CBL | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CBL | CAB | HAB | 63.6° | 179.9° |
| CAA | CBL | CAB | HABA | 176.4° | 60.0° |
| CAA | CBL | CAB | HABB | 56.4° | 60.0° |
| CAA | CBL | CAC | HAC | 66.3° | 65.2° |
| CAA | CBL | CAC | HACA | 53.7° | 54.8° |
| CAA | CBL | CAC | HACB | 173.7° | 174.8° |
| CAA | CBL | CAB | CAC | 115.2° | 120.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.1° |
| HAA | CAA | CBL | CAB | 55.1° | 54.8° |
| HAA | CAA | CBL | CAC | 64.6° | 174.8° |
| HAAA | CAA | CBL | CAB | 65.0° | 65.2° |
| HAAA | CAA | CBL | CAC | 175.4° | 54.8° |
| HAAB | CAA | CBL | CAB | 175.1° | 174.8° |
| HAAB | CAA | CBL | CAC | 55.4° | 65.2° |
| HAB | CAB | HABA | HABB | 120.0° | 119.9° |
| HAB | CAB | HABA | CBL | 120.0° | 120.0° |
| HAB | CAB | HABB | CBL | 120.0° | 119.9° |
| HAB | CAB | CBL | CAC | 51.6° | 60.0° |
| HABA | CAB | HABB | CBL | 120.0° | 120.1° |
| HABA | CAB | CBL | CAC | 68.4° | 60.0° |
| HABB | CAB | CBL | CAC | 171.6° | 180.0° |
| HAC | CAC | HACA | HACB | 120.0° | 120.0° |
| HAC | CAC | HACA | CBL | 120.0° | 120.0° |
| HAC | CAC | HACB | CBL | 120.0° | 120.0° |
| HAC | CAC | CBL | CAB | 46.6° | 174.8° |
| HACA | CAC | HACB | CBL | 120.0° | 120.0° |
| HACA | CAC | CBL | CAB | 166.6° | 65.2° |
| HACB | CAC | CBL | CAB | 73.4° | 54.8° |
| CA | C | OXT | O | 180.0° | 179.9° |
| C | CA | N | CZ | 115.4° | 120.0° |
| C | CA | N | HA | 124.1° | 120.0° |
| C | CA | CZ | HA | 124.2° | 120.0° |
| CA | C | OXT | HXT | 180.0° | 179.9° |
| OXT | C | CA | N | 4.4° | 160.0° |
| OXT | C | CA | CZ | 114.1° | 80.0° |
| OXT | C | CA | HA | 125.7° | 40.1° |
| N | CA | CZ | HA | 121.8° | 120.0° |
| N | CA | C | O | 175.6° | 20.0° |
| CA | CZ | CG | CD1 | 108.9° | 89.7° |
| CZ | CA | C | O | 65.9° | 99.9° |
| HA | CA | C | O | 54.3° | 140.0° |
| CG | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.2° | 0.2° |
| CD1 | CG | CD2 | HD2 | 179.8° | 179.8° |
| CG | CD1 | CE1 | CL | 0.1° | 0.0° |
| CG | CD1 | CE1 | HE1 | 179.9° | 180.0° |
| CD1 | CE1 | CL | HE1 | 180.0° | 180.0° |
| HD1 | CD1 | CE1 | CL | 179.8° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.2° | 0.1° |
| CD2 | CE2 | CL | CE1 | 0.3° | 0.5° |
| HD2 | CD2 | CE2 | HE2 | 0.1° | 0.1° |
| CE1 | CL | CE2 | HE2 | 179.7° | 179.9° |
| O | C | OXT | HXT | 0.0° | 0.0° |
