QCA
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 | 1.22Å | |
| CA3 | C3 | sing | 1.51Å | 1.50Å | |
| CA3 | N3 | sing | 1.46Å | 1.50Å | |
| C2 | N3 | sing | 1.35Å | 1.39Å | |
| C2 | CA2 | sing | 1.47Å | 1.49Å | |
| N3 | C1 | sing | 1.37Å | 1.41Å | |
| CA2 | CB2 | doub | 1.38Å | 1.43Å | |
| CA2 | N2 | sing | 1.37Å | 1.40Å | |
| N1 | CA1 | sing | 1.47Å | 1.40Å | |
| CB2 | CG2 | sing | 1.46Å | 1.46Å | |
| C1 | N2 | doub | 1.30Å | 1.34Å | |
| C1 | CA1 | sing | 1.51Å | 1.45Å | |
| CD2 | CG2 | doub | 1.40Å | 1.43Å | Aromatic |
| CD2 | CE2 | sing | 1.38Å | 1.36Å | Aromatic |
| CA1 | CB1 | sing | 1.53Å | 1.40Å | |
| CG2 | CD1 | sing | 1.40Å | 1.39Å | Aromatic |
| CE2 | CZ | doub | 1.39Å | 1.38Å | Aromatic |
| CD1 | CE1 | doub | 1.37Å | 1.37Å | Aromatic |
| CB1 | OG1 | sing | 1.43Å | 1.34Å | |
| CB1 | CG1 | sing | 1.53Å | 1.48Å | |
| CZ | CE1 | sing | 1.39Å | 1.41Å | Aromatic |
| CZ | OH | sing | 1.36Å | 1.39Å | |
| CE1 | N4 | sing | 1.48Å | 1.46Å | |
| N4 | O4 | sing | 1.22Å | 1.22Å | |
| N4 | O5 | doub | 1.22Å | 1.22Å | |
| 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 | |
| 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 | 120.0° | 120.0° |
| O3 | C3 | OXT | 126.1° | 120.0° |
| O2 | C2 | N3 | 128.6° | 127.3° |
| O2 | C2 | CA2 | 127.1° | 127.4° |
| C3 | CA3 | N3 | 114.4° | 109.5° |
| C3 | CA3 | HA31 | 108.2° | 109.5° |
| C3 | CA3 | HA32 | 108.2° | 109.5° |
| CA3 | C3 | OXT | 110.7° | 120.0° |
| CA3 | N3 | C2 | 124.6° | 125.8° |
| CA3 | N3 | C1 | 125.9° | 125.8° |
| N3 | CA3 | HA31 | 108.2° | 109.4° |
| N3 | CA3 | HA32 | 108.3° | 109.5° |
| N3 | C2 | CA2 | 104.3° | 105.3° |
| C2 | N3 | C1 | 109.5° | 108.3° |
| C2 | CA2 | CB2 | 122.5° | 127.1° |
| C2 | CA2 | N2 | 107.2° | 105.7° |
| N3 | C1 | N2 | 110.1° | 111.3° |
| N3 | C1 | CA1 | 123.9° | 124.3° |
| CB2 | CA2 | N2 | 130.3° | 127.1° |
| CA2 | CB2 | CG2 | 126.5° | 120.0° |
| CA2 | CB2 | H13 | 116.7° | 120.0° |
| CA2 | N2 | C1 | 108.9° | 109.3° |
| N1 | CA1 | C1 | 107.4° | 109.5° |
| N1 | CA1 | CB1 | 114.2° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| N1 | CA1 | HA1 | 107.5° | 109.4° |
| CB2 | CG2 | CD2 | 115.0° | 120.2° |
| CB2 | CG2 | CD1 | 122.7° | 120.1° |
| CG2 | CB2 | H13 | 116.7° | 120.0° |
| N2 | C1 | CA1 | 126.0° | 124.4° |
| C1 | CA1 | CB1 | 113.0° | 109.5° |
| C1 | CA1 | HA1 | 106.9° | 109.5° |
| CG2 | CD2 | CE2 | 119.9° | 119.7° |
| CD2 | CG2 | CD1 | 122.3° | 119.7° |
| CG2 | CD2 | H15 | 120.0° | 120.1° |
| CD2 | CE2 | CZ | 118.1° | 120.1° |
| CE2 | CD2 | H15 | 120.0° | 120.2° |
| CD2 | CE2 | H16 | 120.9° | 119.9° |
| CA1 | CB1 | OG1 | 115.6° | 109.5° |
| CA1 | CB1 | CG1 | 110.8° | 109.5° |
| CB1 | CA1 | HA1 | 107.4° | 109.5° |
| CA1 | CB1 | H5 | 107.0° | 109.5° |
| CG2 | CD1 | CE1 | 116.6° | 120.0° |
| CG2 | CD1 | H14 | 121.7° | 120.0° |
| CE2 | CZ | CE1 | 121.9° | 120.2° |
| CE2 | CZ | OH | 118.8° | 119.9° |
| CZ | CE2 | H16 | 121.0° | 120.0° |
| CD1 | CE1 | CZ | 121.1° | 120.3° |
| CD1 | CE1 | N4 | 119.7° | 119.9° |
| CE1 | CD1 | H14 | 121.7° | 120.0° |
| OG1 | CB1 | CG1 | 109.0° | 109.5° |
| OG1 | CB1 | H5 | 107.9° | 109.5° |
| CB1 | OG1 | H9 | 109.5° | 114.0° |
| CG1 | CB1 | H5 | 106.2° | 109.5° |
| CB1 | CG1 | H6 | 109.5° | 109.4° |
| CB1 | CG1 | H7 | 109.5° | 109.5° |
| CB1 | CG1 | H8 | 109.4° | 109.5° |
| CE1 | CZ | OH | 119.3° | 119.9° |
| CZ | CE1 | N4 | 119.1° | 119.9° |
| CZ | OH | H17 | 109.5° | 114.0° |
| CE1 | N4 | O4 | 119.7° | 120.0° |
| CE1 | N4 | O5 | 117.4° | 120.0° |
| O4 | N4 | O5 | 120.3° | 120.0° |
| H | N1 | H2 | 109.5° | 110.9° |
| H6 | CG1 | H7 | 109.4° | 109.4° |
| H6 | CG1 | H8 | 109.5° | 109.5° |
| H7 | CG1 | H8 | 109.5° | 109.5° |
| HA31 | CA3 | HA32 | 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 | 160.8° | 180.0° |
| O3 | C3 | CA3 | N3 | 155.5° | 0.0° |
| O3 | C3 | CA3 | HA31 | 83.8° | 120.0° |
| O3 | C3 | CA3 | HA32 | 34.8° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| O2 | C2 | N3 | CA3 | 2.1° | 0.0° |
| O2 | C2 | N3 | CA2 | 179.4° | 179.8° |
| O2 | C2 | N3 | C1 | 179.3° | 179.9° |
| O2 | C2 | CA2 | CB2 | 0.1° | 0.2° |
| O2 | C2 | CA2 | N2 | 179.4° | 179.9° |
| C3 | CA3 | N3 | HA31 | 120.7° | 120.0° |
| C3 | CA3 | N3 | HA32 | 120.7° | 120.1° |
| C3 | CA3 | N3 | C2 | 75.2° | 90.0° |
| C3 | CA3 | N3 | C1 | 108.0° | 89.9° |
| C3 | CA3 | HA31 | HA32 | 117.7° | 120.0° |
| CA3 | C3 | OXT | HXT | 159.4° | 180.0° |
| CA3 | N3 | C2 | C1 | 177.2° | 179.9° |
| CA3 | N3 | C2 | CA2 | 177.2° | 179.8° |
| CA3 | N3 | C1 | N2 | 177.3° | 180.0° |
| CA3 | N3 | C1 | CA1 | 0.2° | 0.3° |
| N3 | CA3 | HA31 | HA32 | 117.8° | 119.9° |
| N3 | CA3 | C3 | OXT | 43.7° | 180.0° |
| N3 | C2 | CA2 | CB2 | 179.3° | 180.0° |
| N3 | C2 | CA2 | N2 | 0.1° | 0.3° |
| C2 | N3 | C1 | N2 | 0.1° | 0.1° |
| C2 | N3 | C1 | CA1 | 177.4° | 179.7° |
| C2 | N3 | CA3 | HA31 | 164.1° | 30.0° |
| C2 | N3 | CA3 | HA32 | 45.5° | 150.0° |
| CA2 | C2 | N3 | C1 | 0.0° | 0.2° |
| C2 | CA2 | CB2 | N2 | 179.1° | 179.6° |
| C2 | CA2 | CB2 | CG2 | 171.9° | 174.7° |
| C2 | CA2 | N2 | C1 | 0.1° | 0.4° |
| C2 | CA2 | CB2 | H13 | 8.1° | 5.3° |
| N3 | C1 | N2 | CA2 | 0.1° | 0.3° |
| N3 | C1 | CA1 | N1 | 76.2° | 144.7° |
| N3 | C1 | N2 | CA1 | 177.4° | 179.7° |
| N3 | C1 | CA1 | CB1 | 156.9° | 95.3° |
| N3 | C1 | CA1 | HA1 | 39.0° | 24.7° |
| C1 | N3 | CA3 | HA31 | 12.6° | 150.0° |
| C1 | N3 | CA3 | HA32 | 131.3° | 30.1° |
| CA2 | CB2 | CG2 | H13 | 180.0° | 180.0° |
| CB2 | CA2 | N2 | C1 | 179.1° | 179.9° |
| CA2 | CB2 | CG2 | CD2 | 164.3° | 5.7° |
| CA2 | CB2 | CG2 | CD1 | 16.6° | 174.1° |
| N2 | CA2 | CB2 | CG2 | 7.3° | 5.7° |
| CA2 | N2 | C1 | CA1 | 177.3° | 180.0° |
| N2 | CA2 | CB2 | H13 | 172.7° | 174.3° |
| N1 | CA1 | C1 | N2 | 100.9° | 35.0° |
| N1 | CA1 | C1 | CB1 | 126.9° | 120.0° |
| N1 | CA1 | C1 | HA1 | 115.2° | 119.9° |
| N1 | CA1 | CB1 | HA1 | 119.1° | 120.0° |
| N1 | CA1 | CB1 | OG1 | 63.8° | 65.0° |
| N1 | CA1 | CB1 | CG1 | 60.7° | 55.0° |
| CA1 | N1 | H | H2 | 120.0° | 123.9° |
| N1 | CA1 | CB1 | H5 | 176.0° | 175.0° |
| CB2 | CG2 | CD2 | CD1 | 179.1° | 179.8° |
| CB2 | CG2 | CD2 | CE2 | 178.5° | 180.0° |
| CB2 | CG2 | CD1 | CE1 | 179.0° | 180.0° |
| CB2 | CG2 | CD1 | H14 | 0.9° | 0.0° |
| CB2 | CG2 | CD2 | H15 | 1.5° | 0.1° |
| N2 | C1 | CA1 | CB1 | 26.0° | 85.0° |
| N2 | C1 | CA1 | HA1 | 143.9° | 154.9° |
| C1 | CA1 | CB1 | HA1 | 117.7° | 120.0° |
| C1 | CA1 | CB1 | OG1 | 59.4° | 55.0° |
| C1 | CA1 | CB1 | CG1 | 176.1° | 175.0° |
| C1 | CA1 | N1 | H | 180.0° | 63.9° |
| C1 | CA1 | N1 | H2 | 60.0° | 60.0° |
| C1 | CA1 | CB1 | H5 | 60.8° | 65.0° |
| CG2 | CD2 | CE2 | H15 | 180.0° | 179.9° |
| CG2 | CD2 | CE2 | CZ | 0.4° | 0.1° |
| CD2 | CG2 | CD1 | CE1 | 0.0° | 0.3° |
| CD2 | CG2 | CB2 | H13 | 15.7° | 174.3° |
| CD2 | CG2 | CD1 | H14 | 180.0° | 179.8° |
| CG2 | CD2 | CE2 | H16 | 179.6° | 180.0° |
| CE2 | CD2 | CG2 | CD1 | 0.6° | 0.2° |
| CD2 | CE2 | CZ | H16 | 180.0° | 179.9° |
| CD2 | CE2 | CZ | CE1 | 0.3° | 0.3° |
| CD2 | CE2 | CZ | OH | 179.8° | 179.9° |
| CA1 | CB1 | OG1 | CG1 | 125.5° | 120.0° |
| CA1 | CB1 | OG1 | H5 | 119.6° | 120.0° |
| CA1 | CB1 | CG1 | H5 | 115.8° | 120.0° |
| CB1 | CA1 | N1 | H | 53.8° | 176.1° |
| CB1 | CA1 | N1 | H2 | 173.8° | 60.0° |
| CA1 | CB1 | CG1 | H6 | 180.0° | 180.0° |
| CA1 | CB1 | CG1 | H7 | 60.0° | 60.1° |
| CA1 | CB1 | CG1 | H8 | 60.0° | 60.0° |
| CA1 | CB1 | OG1 | H9 | 180.0° | 180.0° |
| CG2 | CD1 | CE1 | H14 | 180.0° | 180.0° |
| CG2 | CD1 | CE1 | CZ | 0.8° | 0.0° |
| CG2 | CD1 | CE1 | N4 | 179.3° | 180.0° |
| CD1 | CG2 | CB2 | H13 | 163.4° | 5.9° |
| CD1 | CG2 | CD2 | H15 | 179.4° | 179.7° |
| CE2 | CZ | CE1 | CD1 | 1.0° | 0.3° |
| CE2 | CZ | CE1 | OH | 179.9° | 179.8° |
| CE2 | CZ | CE1 | N4 | 179.6° | 179.7° |
| CZ | CE2 | CD2 | H15 | 179.6° | 180.0° |
| CE2 | CZ | OH | H17 | 165.7° | 90.0° |
| CD1 | CE1 | CZ | N4 | 178.6° | 180.0° |
| CD1 | CE1 | CZ | OH | 179.1° | 180.0° |
| CD1 | CE1 | N4 | O4 | 18.1° | 0.0° |
| CD1 | CE1 | N4 | O5 | 143.9° | 180.0° |
| OG1 | CB1 | CG1 | H5 | 115.9° | 120.0° |
| OG1 | CB1 | CA1 | HA1 | 177.0° | 175.0° |
| OG1 | CB1 | CG1 | H6 | 51.8° | 60.0° |
| OG1 | CB1 | CG1 | H7 | 171.8° | 179.9° |
| OG1 | CB1 | CG1 | H8 | 68.2° | 60.0° |
| CG1 | CB1 | CA1 | HA1 | 58.4° | 65.0° |
| CB1 | CG1 | H6 | H7 | 120.0° | 120.0° |
| CB1 | CG1 | H6 | H8 | 120.0° | 120.0° |
| CB1 | CG1 | H7 | H8 | 120.0° | 120.0° |
| CG1 | CB1 | OG1 | H9 | 54.5° | 60.0° |
| CZ | CE1 | N4 | O4 | 163.3° | 180.0° |
| CZ | CE1 | N4 | O5 | 34.7° | 0.0° |
| CZ | CE1 | CD1 | H14 | 179.2° | 180.0° |
| CE1 | CZ | CE2 | H16 | 179.7° | 179.8° |
| CE1 | CZ | OH | H17 | 14.4° | 90.2° |
| OH | CZ | CE1 | N4 | 0.6° | 0.1° |
| OH | CZ | CE2 | H16 | 0.2° | 0.0° |
| CE1 | N4 | O4 | O5 | 161.4° | 180.0° |
| N4 | CE1 | CD1 | H14 | 0.6° | 0.1° |
| H | N1 | CA1 | HA1 | 65.2° | 56.1° |
| H2 | N1 | CA1 | HA1 | 54.8° | 179.9° |
| HA1 | CA1 | CB1 | H5 | 56.9° | 55.0° |
| H5 | CB1 | CG1 | H6 | 64.2° | 60.0° |
| H5 | CB1 | CG1 | H7 | 55.8° | 60.0° |
| H5 | CB1 | CG1 | H8 | 175.8° | 180.0° |
| H5 | CB1 | OG1 | H9 | 60.4° | 60.0° |
| H6 | CG1 | H7 | H8 | 120.0° | 120.0° |
| HA31 | CA3 | C3 | OXT | 77.0° | 60.0° |
| HA32 | CA3 | C3 | OXT | 164.4° | 60.0° |
| H15 | CD2 | CE2 | H16 | 0.4° | 0.1° |
