QYX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CE | SD | sing | 1.81Å | 1.79Å | |
| SD | CG1 | sing | 1.81Å | 1.80Å | |
| CG1 | CB1 | sing | 1.53Å | 1.52Å | |
| CB1 | CA1 | sing | 1.51Å | 1.51Å | |
| N1 | CA1 | doub | 1.29Å | 1.32Å | |
| CA1 | C1 | sing | 1.47Å | 1.49Å | |
| C1 | N2 | sing | 1.37Å | 1.29Å | |
| C1 | N3 | doub | 1.32Å | 1.40Å | |
| N2 | CA2 | doub | 1.30Å | 1.40Å | |
| O3 | C3 | doub | 1.21Å | 1.26Å | |
| C3 | CA3 | sing | 1.51Å | 1.51Å | |
| N3 | CA3 | sing | 1.46Å | 1.45Å | |
| N3 | C2 | sing | 1.36Å | 1.39Å | |
| CA2 | CB2 | sing | 1.51Å | 1.36Å | |
| CA2 | C2 | sing | 1.50Å | 1.49Å | |
| CB2 | CG2 | sing | 1.51Å | 1.46Å | |
| C2 | O2 | doub | 1.21Å | 1.21Å | |
| CG2 | CD1 | doub | 1.38Å | 1.39Å | Aromatic |
| CG2 | CD2 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD2 | CE2 | doub | 1.38Å | 1.38Å | Aromatic |
| CE1 | CZ | doub | 1.39Å | 1.38Å | Aromatic |
| CE2 | CZ | sing | 1.39Å | 1.38Å | Aromatic |
| CZ | OH | sing | 1.36Å | 1.40Å | |
| N1 | H | sing | 0.97Å | 1.00Å | |
| CE | HE1A | sing | 1.09Å | 1.10Å | |
| CE | HE2A | sing | 1.09Å | 1.10Å | |
| CE | HE3 | sing | 1.09Å | 1.10Å | |
| CG1 | HG11 | sing | 1.09Å | 1.10Å | |
| CG1 | HG12 | sing | 1.09Å | 1.10Å | |
| CB1 | HB11 | sing | 1.09Å | 1.10Å | |
| CB1 | HB12 | sing | 1.09Å | 1.10Å | |
| OH | HOH | sing | 0.97Å | 0.95Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CB2 | HB2 | sing | 1.09Å | 1.10Å | |
| CB2 | H15 | sing | 1.09Å | 1.10Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| C3 | OXT | sing | 1.34Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CE | SD | CG1 | 99.1° | 103.0° |
| SD | CE | HE1A | 109.5° | 109.5° |
| SD | CE | HE2A | 109.4° | 109.5° |
| SD | CE | HE3 | 109.5° | 109.5° |
| SD | CG1 | CB1 | 113.9° | 109.5° |
| SD | CG1 | HG11 | 108.4° | 109.5° |
| SD | CG1 | HG12 | 108.4° | 109.5° |
| CG1 | CB1 | CA1 | 115.7° | 109.5° |
| CB1 | CG1 | HG11 | 108.3° | 109.4° |
| CB1 | CG1 | HG12 | 108.4° | 109.4° |
| CG1 | CB1 | HB11 | 107.9° | 109.5° |
| CG1 | CB1 | HB12 | 107.9° | 109.5° |
| CB1 | CA1 | N1 | 113.2° | 120.0° |
| CB1 | CA1 | C1 | 119.4° | 120.0° |
| CA1 | CB1 | HB11 | 107.9° | 109.4° |
| CA1 | CB1 | HB12 | 107.9° | 109.5° |
| N1 | CA1 | C1 | 124.7° | 120.0° |
| CA1 | N1 | H | 112.0° | 120.0° |
| CA1 | C1 | N2 | 120.7° | 124.4° |
| CA1 | C1 | N3 | 125.7° | 124.3° |
| N2 | C1 | N3 | 113.6° | 111.3° |
| C1 | N2 | CA2 | 107.0° | 109.5° |
| C1 | N3 | CA3 | 131.4° | 125.9° |
| C1 | N3 | C2 | 107.7° | 108.2° |
| N2 | CA2 | CB2 | 126.3° | 127.1° |
| N2 | CA2 | C2 | 108.2° | 105.8° |
| O3 | C3 | CA3 | 120.4° | 120.0° |
| O3 | C3 | OXT | 119.8° | 120.0° |
| C3 | CA3 | N3 | 113.0° | 109.5° |
| C3 | CA3 | HA31 | 108.6° | 109.5° |
| C3 | CA3 | HA32 | 108.6° | 109.5° |
| CA3 | C3 | OXT | 119.8° | 120.0° |
| CA3 | N3 | C2 | 120.9° | 125.9° |
| N3 | CA3 | HA31 | 108.6° | 109.5° |
| N3 | CA3 | HA32 | 108.6° | 109.5° |
| N3 | C2 | CA2 | 103.5° | 105.2° |
| N3 | C2 | O2 | 124.2° | 127.4° |
| CB2 | CA2 | C2 | 125.5° | 127.1° |
| CA2 | CB2 | CG2 | 133.8° | 109.4° |
| CA2 | CB2 | HB2 | 103.1° | 109.5° |
| CA2 | CB2 | H15 | 103.1° | 109.5° |
| CA2 | C2 | O2 | 132.4° | 127.4° |
| CB2 | CG2 | CD1 | 119.3° | 119.9° |
| CB2 | CG2 | CD2 | 121.9° | 120.0° |
| CG2 | CB2 | HB2 | 103.1° | 109.5° |
| CG2 | CB2 | H15 | 103.1° | 109.5° |
| CD1 | CG2 | CD2 | 118.8° | 120.1° |
| CG2 | CD1 | CE1 | 121.1° | 120.1° |
| CG2 | CD1 | HD1 | 119.4° | 119.9° |
| CG2 | CD2 | CE2 | 120.4° | 120.1° |
| CG2 | CD2 | HD2 | 119.8° | 120.0° |
| CD1 | CE1 | CZ | 119.7° | 119.9° |
| CD1 | CE1 | HE1 | 120.2° | 120.0° |
| CE1 | CD1 | HD1 | 119.5° | 120.0° |
| CD2 | CE2 | CZ | 120.5° | 119.9° |
| CE2 | CD2 | HD2 | 119.8° | 119.9° |
| CD2 | CE2 | HE2 | 119.8° | 120.0° |
| CE1 | CZ | CE2 | 119.6° | 119.9° |
| CE1 | CZ | OH | 120.3° | 120.1° |
| CZ | CE1 | HE1 | 120.1° | 120.0° |
| CE2 | CZ | OH | 120.1° | 120.0° |
| CZ | CE2 | HE2 | 119.7° | 120.1° |
| CZ | OH | HOH | 109.5° | 114.0° |
| HE1A | CE | HE2A | 109.4° | 109.5° |
| HE1A | CE | HE3 | 109.5° | 109.4° |
| HE2A | CE | HE3 | 109.5° | 109.4° |
| HG11 | CG1 | HG12 | 109.5° | 109.5° |
| HB11 | CB1 | HB12 | 109.4° | 109.5° |
| HB2 | CB2 | H15 | 109.5° | 109.5° |
| HA31 | CA3 | HA32 | 109.5° | 109.5° |
| C3 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CE | SD | CG1 | CB1 | 114.1° | 180.0° |
| SD | CE | HE1A | HE2A | 120.0° | 120.0° |
| SD | CE | HE1A | HE3 | 120.0° | 120.0° |
| SD | CE | HE2A | HE3 | 120.0° | 120.0° |
| CE | SD | CG1 | HG11 | 6.6° | 60.1° |
| CE | SD | CG1 | HG12 | 125.3° | 60.0° |
| SD | CG1 | CB1 | HG11 | 120.6° | 120.0° |
| SD | CG1 | CB1 | HG12 | 120.7° | 120.1° |
| SD | CG1 | CB1 | CA1 | 133.5° | 180.0° |
| CG1 | SD | CE | HE1A | 180.0° | 180.0° |
| CG1 | SD | CE | HE2A | 60.0° | 60.0° |
| CG1 | SD | CE | HE3 | 60.0° | 60.0° |
| SD | CG1 | HG11 | HG12 | 118.0° | 120.1° |
| SD | CG1 | CB1 | HB11 | 105.6° | 60.0° |
| SD | CG1 | CB1 | HB12 | 12.5° | 60.0° |
| CG1 | CB1 | CA1 | HB11 | 120.9° | 120.0° |
| CG1 | CB1 | CA1 | HB12 | 120.9° | 120.0° |
| CG1 | CB1 | CA1 | N1 | 102.1° | 6.6° |
| CG1 | CB1 | CA1 | C1 | 95.9° | 173.4° |
| CB1 | CG1 | HG11 | HG12 | 118.0° | 119.9° |
| CG1 | CB1 | HB11 | HB12 | 117.1° | 120.0° |
| CB1 | CA1 | N1 | C1 | 160.9° | 180.0° |
| CB1 | CA1 | C1 | N2 | 20.7° | 173.1° |
| CB1 | CA1 | C1 | N3 | 159.2° | 6.5° |
| CB1 | CA1 | N1 | H | 160.9° | 180.0° |
| CA1 | CB1 | CG1 | HG11 | 12.8° | 60.0° |
| CA1 | CB1 | CG1 | HG12 | 105.8° | 60.0° |
| CA1 | CB1 | HB11 | HB12 | 117.2° | 120.0° |
| N1 | CA1 | C1 | N2 | 179.4° | 6.9° |
| N1 | CA1 | C1 | N3 | 0.7° | 173.5° |
| N1 | CA1 | CB1 | HB11 | 137.0° | 126.6° |
| N1 | CA1 | CB1 | HB12 | 18.8° | 113.4° |
| CA1 | C1 | N2 | N3 | 179.9° | 179.7° |
| CA1 | C1 | N2 | CA2 | 179.2° | 180.0° |
| CA1 | C1 | N3 | CA3 | 0.5° | 0.0° |
| CA1 | C1 | N3 | C2 | 179.8° | 179.9° |
| C1 | CA1 | N1 | H | 0.0° | 0.0° |
| C1 | CA1 | CB1 | HB11 | 25.1° | 53.4° |
| C1 | CA1 | CB1 | HB12 | 143.2° | 66.6° |
| N2 | C1 | N3 | CA3 | 179.4° | 179.7° |
| N2 | C1 | N3 | C2 | 0.1° | 0.4° |
| C1 | N2 | CA2 | CB2 | 179.4° | 180.0° |
| C1 | N2 | CA2 | C2 | 1.0° | 0.0° |
| N3 | C1 | N2 | CA2 | 0.7° | 0.3° |
| C1 | N3 | CA3 | C3 | 63.5° | 116.6° |
| C1 | N3 | CA3 | C2 | 179.2° | 179.8° |
| C1 | N3 | C2 | CA2 | 0.5° | 0.4° |
| C1 | N3 | C2 | O2 | 179.5° | 179.8° |
| C1 | N3 | CA3 | HA31 | 57.0° | 123.4° |
| C1 | N3 | CA3 | HA32 | 176.0° | 3.5° |
| N2 | CA2 | C2 | N3 | 0.9° | 0.2° |
| N2 | CA2 | CB2 | C2 | 178.1° | 180.0° |
| N2 | CA2 | CB2 | CG2 | 161.4° | 0.0° |
| N2 | CA2 | C2 | O2 | 179.8° | 180.0° |
| N2 | CA2 | CB2 | HB2 | 75.5° | 120.0° |
| N2 | CA2 | CB2 | H15 | 38.4° | 120.0° |
| O3 | C3 | CA3 | OXT | 180.0° | 180.0° |
| O3 | C3 | CA3 | N3 | 163.7° | 0.0° |
| O3 | C3 | CA3 | HA31 | 43.2° | 120.0° |
| O3 | C3 | CA3 | HA32 | 75.8° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| C3 | CA3 | N3 | HA31 | 120.5° | 120.0° |
| C3 | CA3 | N3 | HA32 | 120.5° | 120.0° |
| C3 | CA3 | N3 | C2 | 117.3° | 63.2° |
| C3 | CA3 | HA31 | HA32 | 118.4° | 120.0° |
| CA3 | C3 | OXT | HXT | 180.0° | 180.0° |
| CA3 | N3 | C2 | CA2 | 178.9° | 179.8° |
| CA3 | N3 | C2 | O2 | 0.2° | 0.0° |
| N3 | CA3 | HA31 | HA32 | 118.4° | 120.0° |
| N3 | CA3 | C3 | OXT | 16.3° | 180.0° |
| N3 | C2 | CA2 | CB2 | 179.3° | 179.8° |
| N3 | C2 | CA2 | O2 | 179.0° | 179.8° |
| C2 | N3 | CA3 | HA31 | 122.2° | 56.7° |
| C2 | N3 | CA3 | HA32 | 3.3° | 176.7° |
| CA2 | CB2 | CG2 | HB2 | 123.0° | 120.0° |
| CA2 | CB2 | CG2 | H15 | 123.0° | 120.0° |
| CB2 | CA2 | C2 | O2 | 1.7° | 0.0° |
| CA2 | CB2 | CG2 | CD1 | 129.8° | 90.0° |
| CA2 | CB2 | CG2 | CD2 | 51.5° | 90.5° |
| CA2 | CB2 | HB2 | H15 | 109.2° | 120.0° |
| C2 | CA2 | CB2 | CG2 | 20.4° | 180.0° |
| C2 | CA2 | CB2 | HB2 | 102.6° | 60.0° |
| C2 | CA2 | CB2 | H15 | 143.5° | 60.0° |
| CB2 | CG2 | CD1 | CD2 | 178.7° | 179.5° |
| CB2 | CG2 | CD1 | CE1 | 179.6° | 180.0° |
| CB2 | CG2 | CD2 | CE2 | 179.8° | 180.0° |
| CB2 | CG2 | CD2 | HD2 | 0.2° | 0.3° |
| CB2 | CG2 | CD1 | HD1 | 0.4° | 0.3° |
| CG2 | CB2 | HB2 | H15 | 109.2° | 120.0° |
| CG2 | CD1 | CE1 | HD1 | 180.0° | 179.7° |
| CD1 | CG2 | CD2 | CE2 | 1.1° | 0.5° |
| CG2 | CD1 | CE1 | CZ | 0.4° | 0.3° |
| CD1 | CG2 | CD2 | HD2 | 178.9° | 179.7° |
| CG2 | CD1 | CE1 | HE1 | 179.7° | 179.8° |
| CD1 | CG2 | CB2 | HB2 | 107.2° | 150.0° |
| CD1 | CG2 | CB2 | H15 | 6.7° | 30.0° |
| CD2 | CG2 | CD1 | CE1 | 0.9° | 0.5° |
| CG2 | CD2 | CE2 | HD2 | 180.0° | 179.7° |
| CG2 | CD2 | CE2 | CZ | 0.9° | 0.2° |
| CG2 | CD2 | CE2 | HE2 | 179.1° | 179.7° |
| CD2 | CG2 | CD1 | HD1 | 179.2° | 179.7° |
| CD2 | CG2 | CB2 | HB2 | 71.5° | 29.5° |
| CD2 | CG2 | CB2 | H15 | 174.6° | 149.5° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.1° | 0.0° |
| CD1 | CE1 | CZ | OH | 180.0° | 179.9° |
| CD2 | CE2 | CZ | CE1 | 0.4° | 0.1° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | OH | 179.7° | 180.0° |
| CE1 | CZ | CE2 | OH | 179.9° | 179.9° |
| CE1 | CZ | OH | HOH | 180.0° | 90.0° |
| CE1 | CZ | CE2 | HE2 | 179.6° | 180.0° |
| CZ | CE1 | CD1 | HD1 | 179.7° | 180.0° |
| CE2 | CZ | OH | HOH | 0.1° | 90.1° |
| CZ | CE2 | CD2 | HD2 | 179.1° | 180.0° |
| CE2 | CZ | CE1 | HE1 | 179.9° | 179.9° |
| OH | CZ | CE2 | HE2 | 0.3° | 0.1° |
| OH | CZ | CE1 | HE1 | 0.0° | 0.0° |
| HE1A | CE | HE2A | HE3 | 120.0° | 119.9° |
| HG11 | CG1 | CB1 | HB11 | 133.7° | 180.0° |
| HG11 | CG1 | CB1 | HB12 | 108.1° | 60.0° |
| HG12 | CG1 | CB1 | HB11 | 15.1° | 60.0° |
| HG12 | CG1 | CB1 | HB12 | 133.2° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.9° | 0.0° |
| HE1 | CE1 | CD1 | HD1 | 0.3° | 0.0° |
| HA31 | CA3 | C3 | OXT | 136.8° | 60.0° |
| HA32 | CA3 | C3 | OXT | 104.2° | 60.0° |
