QCD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.21Å | 1.21Å | |
| O2 | C2 | doub | 1.22Å | 1.20Å | |
| CA3 | C3 | sing | 1.51Å | 1.49Å | |
| CA3 | N3 | sing | 1.47Å | 1.47Å | |
| C2 | N3 | sing | 1.35Å | 1.35Å | |
| C2 | CA2 | sing | 1.47Å | 1.48Å | |
| N3 | C1 | sing | 1.37Å | 1.39Å | |
| CA2 | CB2 | doub | 1.38Å | 1.42Å | |
| CA2 | N2 | sing | 1.37Å | 1.38Å | |
| CB2 | CG2 | sing | 1.46Å | 1.48Å | |
| N1 | CA1 | sing | 1.47Å | 1.41Å | |
| C1 | N2 | doub | 1.30Å | 1.33Å | |
| C1 | CA1 | sing | 1.51Å | 1.46Å | |
| CD2 | CG2 | doub | 1.40Å | 1.42Å | Aromatic |
| CD2 | CE2 | sing | 1.38Å | 1.38Å | Aromatic |
| CA1 | CB1 | sing | 1.53Å | 1.41Å | |
| CG2 | CD1 | sing | 1.40Å | 1.40Å | Aromatic |
| CE2 | CZ | doub | 1.39Å | 1.38Å | Aromatic |
| CD1 | CE1 | doub | 1.38Å | 1.38Å | Aromatic |
| CB1 | OG1 | sing | 1.43Å | 1.37Å | |
| CB1 | CG1 | sing | 1.53Å | 1.48Å | |
| CZ | CE1 | sing | 1.40Å | 1.38Å | Aromatic |
| CZ | OH | sing | 1.36Å | 1.37Å | |
| CE1 | O4 | sing | 1.36Å | 1.46Å | |
| O4 | C4 | sing | 1.43Å | 1.41Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| CA1 | HA1 | 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 | |
| CG1 | H8 | sing | 1.09Å | 1.10Å | |
| OG1 | H9 | sing | 0.97Å | 0.95Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| CB2 | H13 | sing | 1.08Å | 1.08Å | |
| CD1 | H14 | sing | 1.08Å | 1.08Å | |
| CD2 | H15 | sing | 1.08Å | 1.08Å | |
| CE2 | H16 | sing | 1.08Å | 1.08Å | |
| OH | H17 | sing | 0.97Å | 0.95Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | OXT | sing | 1.34Å | 1.43Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | CA3 | 119.2° | 120.0° |
| O3 | C3 | OXT | 126.3° | 120.0° |
| O2 | C2 | N3 | 126.1° | 127.4° |
| O2 | C2 | CA2 | 127.8° | 127.3° |
| C3 | CA3 | N3 | 114.2° | 109.5° |
| C3 | CA3 | HA31 | 108.3° | 109.5° |
| C3 | CA3 | HA32 | 108.3° | 109.5° |
| CA3 | C3 | OXT | 112.3° | 120.0° |
| CA3 | N3 | C2 | 122.7° | 125.8° |
| CA3 | N3 | C1 | 128.4° | 125.8° |
| N3 | CA3 | HA31 | 108.3° | 109.4° |
| N3 | CA3 | HA32 | 108.3° | 109.5° |
| N3 | C2 | CA2 | 106.1° | 105.3° |
| C2 | N3 | C1 | 108.8° | 108.4° |
| C2 | CA2 | CB2 | 123.0° | 127.2° |
| C2 | CA2 | N2 | 105.6° | 105.7° |
| N3 | C1 | N2 | 110.0° | 111.3° |
| N3 | C1 | CA1 | 123.7° | 124.4° |
| CB2 | CA2 | N2 | 131.4° | 127.1° |
| CA2 | CB2 | CG2 | 127.9° | 120.0° |
| CA2 | CB2 | H13 | 116.1° | 120.0° |
| CA2 | N2 | C1 | 109.5° | 109.3° |
| CB2 | CG2 | CD2 | 117.7° | 120.1° |
| CB2 | CG2 | CD1 | 122.5° | 120.1° |
| CG2 | CB2 | H13 | 116.1° | 120.0° |
| N1 | CA1 | C1 | 106.5° | 109.5° |
| N1 | CA1 | CB1 | 113.3° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| N1 | CA1 | HA1 | 107.9° | 109.4° |
| N2 | C1 | CA1 | 126.2° | 124.3° |
| C1 | CA1 | CB1 | 113.7° | 109.5° |
| C1 | CA1 | HA1 | 107.2° | 109.5° |
| CG2 | CD2 | CE2 | 121.0° | 119.9° |
| CD2 | CG2 | CD1 | 119.7° | 119.8° |
| CG2 | CD2 | H15 | 119.5° | 120.0° |
| CD2 | CE2 | CZ | 118.3° | 120.2° |
| CE2 | CD2 | H15 | 119.5° | 120.0° |
| CD2 | CE2 | H16 | 120.8° | 119.9° |
| CA1 | CB1 | OG1 | 115.2° | 109.4° |
| CA1 | CB1 | CG1 | 111.4° | 109.5° |
| CB1 | CA1 | HA1 | 107.9° | 109.5° |
| CA1 | CB1 | H5 | 107.2° | 109.5° |
| CG2 | CD1 | CE1 | 118.5° | 119.8° |
| CG2 | CD1 | H14 | 120.7° | 120.1° |
| CE2 | CZ | CE1 | 121.3° | 120.2° |
| CE2 | CZ | OH | 121.1° | 119.9° |
| CZ | CE2 | H16 | 120.8° | 119.9° |
| CD1 | CE1 | CZ | 121.3° | 120.0° |
| CD1 | CE1 | O4 | 121.9° | 120.0° |
| CE1 | CD1 | H14 | 120.8° | 120.1° |
| OG1 | CB1 | CG1 | 108.8° | 109.5° |
| OG1 | CB1 | H5 | 107.6° | 109.5° |
| CB1 | OG1 | H9 | 109.5° | 114.0° |
| CG1 | CB1 | H5 | 106.3° | 109.5° |
| CB1 | CG1 | H6 | 109.5° | 109.5° |
| CB1 | CG1 | H7 | 109.4° | 109.5° |
| CB1 | CG1 | H8 | 109.5° | 109.4° |
| CE1 | CZ | OH | 117.6° | 119.9° |
| CZ | CE1 | O4 | 116.8° | 120.0° |
| CZ | OH | H17 | 109.5° | 114.0° |
| CE1 | O4 | C4 | 111.9° | 117.0° |
| O4 | C4 | H18 | 109.5° | 109.5° |
| O4 | C4 | H19 | 109.5° | 109.4° |
| O4 | C4 | H20 | 109.4° | 109.4° |
| H | N1 | H2 | 109.4° | 111.0° |
| H6 | CG1 | H7 | 109.5° | 109.5° |
| H6 | CG1 | H8 | 109.5° | 109.5° |
| H7 | CG1 | H8 | 109.5° | 109.5° |
| HA31 | CA3 | HA32 | 109.5° | 109.4° |
| H18 | C4 | H19 | 109.5° | 109.6° |
| H18 | C4 | H20 | 109.5° | 109.5° |
| H19 | C4 | H20 | 109.5° | 109.4° |
| C3 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | CA3 | OXT | 164.3° | 180.0° |
| O3 | C3 | CA3 | N3 | 156.6° | 0.0° |
| O3 | C3 | CA3 | HA31 | 82.7° | 120.0° |
| O3 | C3 | CA3 | HA32 | 35.9° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| O2 | C2 | N3 | CA3 | 2.9° | 0.0° |
| O2 | C2 | N3 | CA2 | 179.1° | 179.8° |
| O2 | C2 | N3 | C1 | 179.3° | 180.0° |
| O2 | C2 | CA2 | CB2 | 1.9° | 0.2° |
| O2 | C2 | CA2 | N2 | 179.9° | 179.8° |
| C3 | CA3 | N3 | HA31 | 120.7° | 120.0° |
| C3 | CA3 | N3 | HA32 | 120.7° | 120.1° |
| C3 | CA3 | N3 | C2 | 81.7° | 90.0° |
| C3 | CA3 | N3 | C1 | 101.0° | 90.0° |
| C3 | CA3 | HA31 | HA32 | 117.8° | 120.0° |
| CA3 | C3 | OXT | HXT | 162.9° | 180.0° |
| CA3 | N3 | C2 | C1 | 177.8° | 179.9° |
| CA3 | N3 | C2 | CA2 | 178.0° | 179.8° |
| CA3 | N3 | C1 | N2 | 176.9° | 179.9° |
| CA3 | N3 | C1 | CA1 | 0.5° | 0.2° |
| N3 | CA3 | HA31 | HA32 | 117.8° | 120.0° |
| N3 | CA3 | C3 | OXT | 39.2° | 180.0° |
| N3 | C2 | CA2 | CB2 | 178.9° | 180.0° |
| N3 | C2 | CA2 | N2 | 1.0° | 0.4° |
| C2 | N3 | C1 | N2 | 0.7° | 0.0° |
| C2 | N3 | C1 | CA1 | 177.1° | 179.8° |
| C2 | N3 | CA3 | HA31 | 157.6° | 30.0° |
| C2 | N3 | CA3 | HA32 | 39.0° | 149.9° |
| CA2 | C2 | N3 | C1 | 0.2° | 0.2° |
| C2 | CA2 | CB2 | N2 | 177.4° | 179.5° |
| C2 | CA2 | CB2 | CG2 | 169.0° | 174.6° |
| C2 | CA2 | N2 | C1 | 1.4° | 0.4° |
| C2 | CA2 | CB2 | H13 | 11.0° | 5.3° |
| N3 | C1 | N2 | CA2 | 1.4° | 0.3° |
| N3 | C1 | CA1 | N1 | 74.0° | 144.7° |
| N3 | C1 | N2 | CA1 | 176.3° | 179.8° |
| N3 | C1 | CA1 | CB1 | 160.5° | 95.2° |
| N3 | C1 | CA1 | HA1 | 41.3° | 24.8° |
| C1 | N3 | CA3 | HA31 | 19.7° | 150.0° |
| C1 | N3 | CA3 | HA32 | 138.3° | 30.0° |
| CA2 | CB2 | CG2 | H13 | 180.0° | 180.0° |
| CB2 | CA2 | N2 | C1 | 179.1° | 180.0° |
| CA2 | CB2 | CG2 | CD2 | 153.4° | 5.7° |
| CA2 | CB2 | CG2 | CD1 | 29.9° | 174.1° |
| N2 | CA2 | CB2 | CG2 | 8.4° | 5.9° |
| CA2 | N2 | C1 | CA1 | 177.7° | 180.0° |
| N2 | CA2 | CB2 | H13 | 171.6° | 174.2° |
| CB2 | CG2 | CD2 | CD1 | 176.8° | 179.8° |
| CB2 | CG2 | CD2 | CE2 | 178.3° | 180.0° |
| CB2 | CG2 | CD1 | CE1 | 177.2° | 180.0° |
| CB2 | CG2 | CD1 | H14 | 2.8° | 0.0° |
| CB2 | CG2 | CD2 | H15 | 1.7° | 0.0° |
| N1 | CA1 | C1 | N2 | 101.8° | 35.0° |
| N1 | CA1 | C1 | CB1 | 125.4° | 120.1° |
| N1 | CA1 | C1 | HA1 | 115.3° | 119.9° |
| N1 | CA1 | CB1 | HA1 | 119.4° | 119.9° |
| N1 | CA1 | CB1 | OG1 | 69.4° | 65.0° |
| N1 | CA1 | CB1 | CG1 | 55.0° | 55.0° |
| CA1 | N1 | H | H2 | 120.0° | 124.0° |
| N1 | CA1 | CB1 | H5 | 170.9° | 175.0° |
| N2 | C1 | CA1 | CB1 | 23.7° | 85.1° |
| N2 | C1 | CA1 | HA1 | 142.9° | 154.9° |
| C1 | CA1 | CB1 | HA1 | 118.8° | 120.0° |
| C1 | CA1 | CB1 | OG1 | 52.3° | 55.0° |
| C1 | CA1 | CB1 | CG1 | 176.8° | 175.0° |
| C1 | CA1 | N1 | H | 180.0° | 60.0° |
| C1 | CA1 | N1 | H2 | 60.0° | 176.0° |
| C1 | CA1 | CB1 | H5 | 67.3° | 64.9° |
| CG2 | CD2 | CE2 | H15 | 180.0° | 180.0° |
| CG2 | CD2 | CE2 | CZ | 0.8° | 0.1° |
| CD2 | CG2 | CD1 | CE1 | 0.5° | 0.2° |
| CD2 | CG2 | CB2 | H13 | 26.6° | 174.4° |
| CD2 | CG2 | CD1 | H14 | 179.5° | 179.7° |
| CG2 | CD2 | CE2 | H16 | 179.2° | 179.9° |
| CE2 | CD2 | CG2 | CD1 | 1.5° | 0.3° |
| CD2 | CE2 | CZ | H16 | 180.0° | 179.9° |
| CD2 | CE2 | CZ | CE1 | 0.9° | 0.2° |
| CD2 | CE2 | CZ | OH | 179.0° | 180.0° |
| CA1 | CB1 | OG1 | CG1 | 125.8° | 120.0° |
| CA1 | CB1 | OG1 | H5 | 119.4° | 120.0° |
| CA1 | CB1 | CG1 | H5 | 116.4° | 120.1° |
| CB1 | CA1 | N1 | H | 54.3° | 60.0° |
| CB1 | CA1 | N1 | H2 | 174.3° | 63.9° |
| CA1 | CB1 | CG1 | H6 | 180.0° | 60.0° |
| CA1 | CB1 | CG1 | H7 | 60.0° | 180.0° |
| CA1 | CB1 | CG1 | H8 | 60.0° | 60.0° |
| CA1 | CB1 | OG1 | H9 | 180.0° | 180.0° |
| CG2 | CD1 | CE1 | H14 | 180.0° | 179.9° |
| CG2 | CD1 | CE1 | CZ | 1.2° | 0.0° |
| CG2 | CD1 | CE1 | O4 | 179.2° | 180.0° |
| CD1 | CG2 | CB2 | H13 | 150.1° | 5.9° |
| CD1 | CG2 | CD2 | H15 | 178.5° | 179.8° |
| CE2 | CZ | CE1 | CD1 | 1.9° | 0.2° |
| CE2 | CZ | CE1 | OH | 178.2° | 179.8° |
| CE2 | CZ | CE1 | O4 | 179.9° | 179.8° |
| CZ | CE2 | CD2 | H15 | 179.2° | 180.0° |
| CE2 | CZ | OH | H17 | 180.0° | 89.9° |
| CD1 | CE1 | CZ | O4 | 178.2° | 180.0° |
| CD1 | CE1 | CZ | OH | 179.9° | 179.9° |
| CD1 | CE1 | O4 | C4 | 15.0° | 0.0° |
| OG1 | CB1 | CG1 | H5 | 115.6° | 120.0° |
| OG1 | CB1 | CA1 | HA1 | 171.2° | 175.1° |
| OG1 | CB1 | CG1 | H6 | 52.0° | 60.0° |
| OG1 | CB1 | CG1 | H7 | 172.0° | 60.0° |
| OG1 | CB1 | CG1 | H8 | 68.0° | 179.9° |
| CG1 | CB1 | CA1 | HA1 | 64.4° | 65.0° |
| CB1 | CG1 | H6 | H7 | 120.0° | 120.0° |
| CB1 | CG1 | H6 | H8 | 120.0° | 119.9° |
| CB1 | CG1 | H7 | H8 | 120.0° | 120.0° |
| CG1 | CB1 | OG1 | H9 | 54.2° | 60.0° |
| CZ | CE1 | O4 | C4 | 166.9° | 180.0° |
| CZ | CE1 | CD1 | H14 | 178.8° | 180.0° |
| CE1 | CZ | CE2 | H16 | 179.1° | 179.7° |
| CE1 | CZ | OH | H17 | 1.8° | 90.3° |
| OH | CZ | CE1 | O4 | 1.8° | 0.0° |
| OH | CZ | CE2 | H16 | 1.0° | 0.1° |
| O4 | CE1 | CD1 | H14 | 0.8° | 0.0° |
| CE1 | O4 | C4 | H18 | 180.0° | 60.0° |
| CE1 | O4 | C4 | H19 | 60.0° | 60.1° |
| CE1 | O4 | C4 | H20 | 60.0° | 180.0° |
| O4 | C4 | H18 | H19 | 120.0° | 120.0° |
| O4 | C4 | H18 | H20 | 120.0° | 120.0° |
| O4 | C4 | H19 | H20 | 120.0° | 119.9° |
| H | N1 | CA1 | HA1 | 65.1° | 180.0° |
| H2 | N1 | CA1 | HA1 | 54.9° | 56.1° |
| HA1 | CA1 | CB1 | H5 | 51.5° | 55.1° |
| H5 | CB1 | CG1 | H6 | 63.6° | 180.0° |
| H5 | CB1 | CG1 | H7 | 56.4° | 60.0° |
| H5 | CB1 | CG1 | H8 | 176.4° | 60.1° |
| H5 | CB1 | OG1 | H9 | 60.5° | 60.0° |
| H6 | CG1 | H7 | H8 | 120.0° | 120.0° |
| HA31 | CA3 | C3 | OXT | 81.5° | 60.0° |
| HA32 | CA3 | C3 | OXT | 159.9° | 60.0° |
| H15 | CD2 | CE2 | H16 | 0.8° | 0.1° |
| H18 | C4 | H19 | H20 | 120.0° | 120.0° |
