QYG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OE1 | CD3 | doub | 1.21Å | 1.25Å | |
| CE1 | CD1 | doub | 1.37Å | 1.37Å | Aromatic |
| CE1 | CZ | sing | 1.39Å | 1.42Å | Aromatic |
| CD1 | CG2 | sing | 1.40Å | 1.37Å | Aromatic |
| CD3 | NE1 | sing | 1.35Å | 1.32Å | |
| CD3 | CG1 | sing | 1.51Å | 1.55Å | |
| CB2 | CG2 | sing | 1.46Å | 1.49Å | |
| CB2 | CA2 | doub | 1.38Å | 1.43Å | |
| OH | CZ | sing | 1.36Å | 1.37Å | |
| CZ | CE2 | doub | 1.39Å | 1.39Å | Aromatic |
| CG2 | CD2 | doub | 1.40Å | 1.40Å | Aromatic |
| CG1 | CB1 | sing | 1.53Å | 1.55Å | |
| CB1 | CA1 | sing | 1.53Å | 1.53Å | |
| N2 | CA2 | sing | 1.37Å | 1.43Å | |
| N2 | C1 | doub | 1.30Å | 1.37Å | |
| N1 | CA1 | sing | 1.47Å | 1.45Å | |
| CA2 | C2 | sing | 1.47Å | 1.47Å | |
| CD2 | CE2 | sing | 1.37Å | 1.44Å | Aromatic |
| CA1 | C1 | sing | 1.51Å | 1.50Å | |
| C1 | N3 | sing | 1.37Å | 1.40Å | |
| C2 | N3 | sing | 1.35Å | 1.38Å | |
| C2 | O2 | doub | 1.22Å | 1.27Å | |
| N3 | CA3 | sing | 1.47Å | 1.41Å | |
| CA3 | C3 | sing | 1.51Å | 1.45Å | |
| C3 | O3 | doub | 1.21Å | 1.30Å | |
| C3 | OXT | sing | 1.34Å | 1.51Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CB1 | H4 | sing | 1.09Å | 1.10Å | |
| CB1 | H5 | sing | 1.09Å | 1.10Å | |
| CG1 | H6 | sing | 1.09Å | 1.10Å | |
| CG1 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| CB2 | H11 | sing | 1.08Å | 1.08Å | |
| CD2 | H12 | sing | 1.08Å | 1.08Å | |
| CE2 | H13 | sing | 1.08Å | 1.08Å | |
| OH | H14 | sing | 0.97Å | 0.95Å | |
| CE1 | H15 | sing | 1.08Å | 1.08Å | |
| CD1 | H16 | sing | 1.08Å | 1.08Å | |
| NE1 | H17 | sing | 0.97Å | 1.00Å | |
| NE1 | H18 | sing | 0.97Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OE1 | CD3 | NE1 | 122.2° | 120.0° |
| OE1 | CD3 | CG1 | 122.4° | 120.0° |
| CD1 | CE1 | CZ | 122.7° | 120.1° |
| CE1 | CD1 | CG2 | 119.9° | 119.8° |
| CD1 | CE1 | H15 | 118.6° | 119.9° |
| CE1 | CD1 | H16 | 120.0° | 120.0° |
| CE1 | CZ | OH | 121.2° | 119.8° |
| CE1 | CZ | CE2 | 119.0° | 120.3° |
| CZ | CE1 | H15 | 118.6° | 120.0° |
| CD1 | CG2 | CB2 | 114.8° | 120.2° |
| CD1 | CG2 | CD2 | 118.7° | 119.8° |
| CG2 | CD1 | H16 | 120.1° | 120.1° |
| NE1 | CD3 | CG1 | 115.4° | 120.0° |
| CD3 | NE1 | H17 | 120.0° | 120.0° |
| CD3 | NE1 | H18 | 120.0° | 120.0° |
| CD3 | CG1 | CB1 | 105.0° | 109.5° |
| CD3 | CG1 | H6 | 110.6° | 109.5° |
| CD3 | CG1 | H7 | 110.6° | 109.4° |
| CG2 | CB2 | CA2 | 131.1° | 120.0° |
| CB2 | CG2 | CD2 | 126.2° | 120.1° |
| CG2 | CB2 | H11 | 114.5° | 120.0° |
| CB2 | CA2 | N2 | 115.7° | 127.1° |
| CB2 | CA2 | C2 | 134.2° | 127.1° |
| CA2 | CB2 | H11 | 114.5° | 120.0° |
| OH | CZ | CE2 | 119.8° | 119.8° |
| CZ | OH | H14 | 109.5° | 113.9° |
| CZ | CE2 | CD2 | 116.8° | 120.1° |
| CZ | CE2 | H13 | 121.6° | 120.0° |
| CG2 | CD2 | CE2 | 122.7° | 119.8° |
| CG2 | CD2 | H12 | 118.7° | 120.1° |
| CG1 | CB1 | CA1 | 111.4° | 109.5° |
| CG1 | CB1 | H4 | 109.0° | 109.5° |
| CG1 | CB1 | H5 | 109.0° | 109.4° |
| CB1 | CG1 | H6 | 110.6° | 109.5° |
| CB1 | CG1 | H7 | 110.6° | 109.5° |
| CB1 | CA1 | N1 | 103.8° | 109.5° |
| CB1 | CA1 | C1 | 113.3° | 109.4° |
| CB1 | CA1 | HA1 | 111.1° | 109.5° |
| CA1 | CB1 | H4 | 109.0° | 109.5° |
| CA1 | CB1 | H5 | 109.0° | 109.5° |
| CA2 | N2 | C1 | 102.2° | 109.3° |
| N2 | CA2 | C2 | 109.7° | 105.7° |
| N2 | C1 | CA1 | 125.6° | 124.3° |
| N2 | C1 | N3 | 115.5° | 111.4° |
| N1 | CA1 | C1 | 104.4° | 109.5° |
| N1 | CA1 | HA1 | 112.4° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| CA2 | C2 | N3 | 106.3° | 105.3° |
| CA2 | C2 | O2 | 132.2° | 127.4° |
| CE2 | CD2 | H12 | 118.6° | 120.1° |
| CD2 | CE2 | H13 | 121.6° | 119.9° |
| CA1 | C1 | N3 | 118.8° | 124.3° |
| C1 | CA1 | HA1 | 111.5° | 109.5° |
| C1 | N3 | C2 | 105.9° | 108.3° |
| C1 | N3 | CA3 | 128.9° | 125.8° |
| N3 | C2 | O2 | 121.3° | 127.4° |
| C2 | N3 | CA3 | 123.9° | 125.8° |
| N3 | CA3 | C3 | 115.5° | 109.4° |
| N3 | CA3 | HA31 | 107.9° | 109.5° |
| N3 | CA3 | HA32 | 107.9° | 109.4° |
| CA3 | C3 | O3 | 128.9° | 120.0° |
| CA3 | C3 | OXT | 124.2° | 120.0° |
| C3 | CA3 | HA31 | 107.9° | 109.5° |
| C3 | CA3 | HA32 | 107.9° | 109.5° |
| O3 | C3 | OXT | 106.7° | 120.0° |
| C3 | OXT | HXT | 109.5° | 117.0° |
| HA31 | CA3 | HA32 | 109.5° | 109.5° |
| H4 | CB1 | H5 | 109.5° | 109.5° |
| H6 | CG1 | H7 | 109.4° | 109.4° |
| H | N1 | H2 | 109.4° | 111.1° |
| H17 | NE1 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OE1 | CD3 | NE1 | CG1 | 178.8° | 179.9° |
| OE1 | CD3 | CG1 | CB1 | 59.6° | 0.1° |
| OE1 | CD3 | CG1 | H6 | 59.7° | 120.0° |
| OE1 | CD3 | CG1 | H7 | 178.9° | 120.1° |
| OE1 | CD3 | NE1 | H17 | 0.0° | 180.0° |
| OE1 | CD3 | NE1 | H18 | 180.0° | 0.0° |
| CD1 | CE1 | CZ | H15 | 180.0° | 179.5° |
| CE1 | CD1 | CG2 | H16 | 180.0° | 179.4° |
| CE1 | CD1 | CG2 | CB2 | 178.0° | 179.7° |
| CD1 | CE1 | CZ | OH | 178.3° | 179.7° |
| CD1 | CE1 | CZ | CE2 | 0.6° | 0.3° |
| CE1 | CD1 | CG2 | CD2 | 3.6° | 0.6° |
| CZ | CE1 | CD1 | CG2 | 1.5° | 0.6° |
| CE1 | CZ | OH | CE2 | 177.7° | 180.0° |
| CE1 | CZ | CE2 | CD2 | 0.4° | 0.0° |
| CE1 | CZ | CE2 | H13 | 179.6° | 180.0° |
| CE1 | CZ | OH | H14 | 180.0° | 90.0° |
| CZ | CE1 | CD1 | H16 | 178.5° | 180.0° |
| CD1 | CG2 | CB2 | CD2 | 174.0° | 179.7° |
| CD1 | CG2 | CB2 | CA2 | 171.7° | 38.1° |
| CD1 | CG2 | CD2 | CE2 | 3.9° | 0.3° |
| CD1 | CG2 | CB2 | H11 | 8.4° | 141.8° |
| CD1 | CG2 | CD2 | H12 | 176.1° | 179.8° |
| CG2 | CD1 | CE1 | H15 | 178.6° | 179.9° |
| NE1 | CD3 | CG1 | CB1 | 121.6° | 180.0° |
| NE1 | CD3 | CG1 | H6 | 119.1° | 59.9° |
| NE1 | CD3 | CG1 | H7 | 2.3° | 60.0° |
| CD3 | NE1 | H17 | H18 | 180.0° | 180.0° |
| CD3 | CG1 | CB1 | H6 | 119.3° | 120.1° |
| CD3 | CG1 | CB1 | H7 | 119.3° | 119.9° |
| CD3 | CG1 | CB1 | CA1 | 172.5° | 180.0° |
| CD3 | CG1 | CB1 | H4 | 52.1° | 60.0° |
| CD3 | CG1 | CB1 | H5 | 67.3° | 60.0° |
| CD3 | CG1 | H6 | H7 | 122.1° | 119.9° |
| CG1 | CD3 | NE1 | H17 | 178.8° | 0.0° |
| CG1 | CD3 | NE1 | H18 | 1.2° | 180.0° |
| CG2 | CB2 | CA2 | H11 | 180.0° | 179.9° |
| CG2 | CB2 | CA2 | N2 | 178.5° | 171.4° |
| CG2 | CB2 | CA2 | C2 | 5.8° | 8.4° |
| CB2 | CG2 | CD2 | CE2 | 177.7° | 180.0° |
| CB2 | CG2 | CD2 | H12 | 2.4° | 0.1° |
| CB2 | CG2 | CD1 | H16 | 2.0° | 0.3° |
| CA2 | CB2 | CG2 | CD2 | 2.3° | 142.3° |
| CB2 | CA2 | N2 | C2 | 174.4° | 179.9° |
| CB2 | CA2 | N2 | C1 | 176.6° | 179.9° |
| CB2 | CA2 | C2 | N3 | 178.5° | 180.0° |
| CB2 | CA2 | C2 | O2 | 3.3° | 0.0° |
| OH | CZ | CE2 | CD2 | 178.1° | 180.0° |
| OH | CZ | CE2 | H13 | 1.9° | 0.0° |
| OH | CZ | CE1 | H15 | 1.7° | 0.2° |
| CZ | CE2 | CD2 | CG2 | 1.9° | 0.1° |
| CZ | CE2 | CD2 | H13 | 180.0° | 179.9° |
| CZ | CE2 | CD2 | H12 | 178.1° | 180.0° |
| CE2 | CZ | OH | H14 | 2.3° | 90.1° |
| CE2 | CZ | CE1 | H15 | 179.4° | 179.8° |
| CG2 | CD2 | CE2 | H12 | 180.0° | 179.9° |
| CD2 | CG2 | CB2 | H11 | 177.7° | 37.8° |
| CG2 | CD2 | CE2 | H13 | 178.1° | 180.0° |
| CD2 | CG2 | CD1 | H16 | 176.4° | 180.0° |
| CG1 | CB1 | CA1 | H4 | 120.3° | 120.0° |
| CG1 | CB1 | CA1 | H5 | 120.3° | 119.9° |
| CG1 | CB1 | CA1 | N1 | 64.8° | 65.0° |
| CG1 | CB1 | CA1 | C1 | 177.3° | 175.0° |
| CG1 | CB1 | CA1 | HA1 | 56.2° | 55.0° |
| CG1 | CB1 | H4 | H5 | 119.1° | 120.0° |
| CB1 | CG1 | H6 | H7 | 122.0° | 120.0° |
| CB1 | CA1 | C1 | N2 | 18.5° | 85.0° |
| CB1 | CA1 | N1 | C1 | 118.9° | 120.0° |
| CB1 | CA1 | N1 | HA1 | 120.1° | 120.0° |
| CB1 | CA1 | C1 | HA1 | 126.2° | 120.0° |
| CB1 | CA1 | C1 | N3 | 165.1° | 95.0° |
| CA1 | CB1 | H4 | H5 | 119.1° | 120.1° |
| CA1 | CB1 | CG1 | H6 | 68.2° | 60.0° |
| CA1 | CB1 | CG1 | H7 | 53.1° | 60.0° |
| CB1 | CA1 | N1 | H | 180.0° | 176.1° |
| CB1 | CA1 | N1 | H2 | 60.0° | 59.9° |
| CA2 | N2 | C1 | CA1 | 174.5° | 179.8° |
| CA2 | N2 | C1 | N3 | 2.0° | 0.2° |
| N2 | CA2 | C2 | N3 | 5.5° | 0.1° |
| N2 | CA2 | C2 | O2 | 169.6° | 179.8° |
| N2 | CA2 | CB2 | H11 | 1.5° | 8.5° |
| N2 | C1 | CA1 | N1 | 93.7° | 35.0° |
| C1 | N2 | CA2 | C2 | 2.2° | 0.0° |
| N2 | C1 | CA1 | N3 | 176.4° | 180.0° |
| N2 | C1 | N3 | C2 | 5.5° | 0.2° |
| N2 | C1 | N3 | CA3 | 172.3° | 180.0° |
| N2 | C1 | CA1 | HA1 | 144.7° | 155.0° |
| N1 | CA1 | C1 | HA1 | 121.6° | 120.0° |
| N1 | CA1 | C1 | N3 | 82.7° | 145.0° |
| N1 | CA1 | CB1 | H4 | 174.9° | 55.0° |
| N1 | CA1 | CB1 | H5 | 55.5° | 175.0° |
| CA1 | N1 | H | H2 | 120.0° | 124.0° |
| CA2 | C2 | N3 | C1 | 6.3° | 0.2° |
| CA2 | C2 | N3 | O2 | 175.8° | 180.0° |
| CA2 | C2 | N3 | CA3 | 174.0° | 180.0° |
| C2 | CA2 | CB2 | H11 | 174.2° | 171.7° |
| CA1 | C1 | N3 | C2 | 171.2° | 179.7° |
| CA1 | C1 | N3 | CA3 | 4.4° | 0.0° |
| C1 | CA1 | CB1 | H4 | 62.4° | 65.0° |
| C1 | CA1 | CB1 | H5 | 57.1° | 55.0° |
| C1 | CA1 | N1 | H | 61.1° | 64.0° |
| C1 | CA1 | N1 | H2 | 58.9° | 60.0° |
| C1 | N3 | C2 | CA3 | 167.6° | 179.8° |
| C1 | N3 | C2 | O2 | 169.5° | 179.7° |
| C1 | N3 | CA3 | C3 | 74.2° | 90.0° |
| C1 | N3 | CA3 | HA31 | 165.0° | 30.0° |
| C1 | N3 | CA3 | HA32 | 46.7° | 150.0° |
| N3 | C1 | CA1 | HA1 | 38.9° | 24.9° |
| C2 | N3 | CA3 | C3 | 121.2° | 90.3° |
| C2 | N3 | CA3 | HA31 | 0.3° | 149.7° |
| C2 | N3 | CA3 | HA32 | 117.9° | 29.7° |
| O2 | C2 | N3 | CA3 | 1.8° | 0.0° |
| N3 | CA3 | C3 | HA31 | 120.9° | 120.0° |
| N3 | CA3 | C3 | HA32 | 120.9° | 120.0° |
| N3 | CA3 | C3 | O3 | 178.2° | 0.0° |
| N3 | CA3 | C3 | OXT | 7.7° | 179.7° |
| N3 | CA3 | HA31 | HA32 | 117.2° | 120.0° |
| CA3 | C3 | O3 | OXT | 174.9° | 179.8° |
| C3 | CA3 | HA31 | HA32 | 117.3° | 120.1° |
| CA3 | C3 | OXT | HXT | 175.2° | 179.7° |
| O3 | C3 | CA3 | HA31 | 61.0° | 120.0° |
| O3 | C3 | CA3 | HA32 | 57.3° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| OXT | C3 | CA3 | HA31 | 113.1° | 59.8° |
| OXT | C3 | CA3 | HA32 | 128.6° | 60.3° |
| HA1 | CA1 | CB1 | H4 | 64.1° | 175.0° |
| HA1 | CA1 | CB1 | H5 | 176.5° | 64.9° |
| HA1 | CA1 | N1 | H | 59.9° | 56.0° |
| HA1 | CA1 | N1 | H2 | 179.9° | 180.0° |
| H4 | CB1 | CG1 | H6 | 171.5° | 180.0° |
| H4 | CB1 | CG1 | H7 | 67.2° | 60.0° |
| H5 | CB1 | CG1 | H6 | 52.1° | 60.0° |
| H5 | CB1 | CG1 | H7 | 173.4° | 180.0° |
| H12 | CD2 | CE2 | H13 | 1.8° | 0.1° |
| H15 | CE1 | CD1 | H16 | 1.4° | 0.5° |
