QC4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.21Å | 1.24Å | |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| CA3 | C3 | sing | 1.51Å | 1.44Å | |
| CA3 | N3 | sing | 1.46Å | 1.44Å | |
| C2 | N3 | sing | 1.35Å | 1.42Å | |
| C2 | CA2 | sing | 1.47Å | 1.49Å | |
| N3 | C1 | sing | 1.37Å | 1.42Å | |
| F2 | CD2 | sing | 1.35Å | 1.35Å | |
| N1 | CA1 | sing | 1.47Å | 1.42Å | |
| CA2 | CB2 | doub | 1.38Å | 1.38Å | |
| CA2 | N2 | sing | 1.37Å | 1.38Å | |
| CB2 | CG2 | sing | 1.46Å | 1.42Å | |
| C1 | N2 | doub | 1.30Å | 1.30Å | |
| C1 | CA1 | sing | 1.51Å | 1.47Å | |
| CD2 | CG2 | sing | 1.40Å | 1.44Å | Aromatic |
| CD2 | CE2 | doub | 1.38Å | 1.39Å | Aromatic |
| CA1 | CB1 | sing | 1.53Å | 1.55Å | |
| CG2 | CD1 | doub | 1.40Å | 1.50Å | Aromatic |
| F1 | CE2 | sing | 1.35Å | 1.35Å | |
| CE2 | CZ | sing | 1.39Å | 1.48Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.41Å | Aromatic |
| CB1 | OG1 | sing | 1.43Å | 1.41Å | |
| CB1 | CG1 | sing | 1.53Å | 1.52Å | |
| CZ | CE1 | doub | 1.39Å | 1.49Å | Aromatic |
| CZ | OH | sing | 1.36Å | 1.26Å | |
| CE1 | F3 | sing | 1.35Å | 1.35Å | |
| C3 | OXT | sing | 1.34Å | 1.43Å | |
| 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 | H12 | sing | 1.08Å | 1.08Å | |
| CD1 | H14 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| OH | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | CA3 | 121.4° | 120.0° |
| O3 | C3 | OXT | 127.8° | 120.0° |
| O2 | C2 | N3 | 122.9° | 127.4° |
| O2 | C2 | CA2 | 133.8° | 127.4° |
| C3 | CA3 | N3 | 119.5° | 109.5° |
| CA3 | C3 | OXT | 110.6° | 120.0° |
| C3 | CA3 | HA31 | 106.9° | 109.5° |
| C3 | CA3 | HA32 | 106.9° | 109.4° |
| CA3 | N3 | C2 | 126.8° | 125.8° |
| CA3 | N3 | C1 | 127.0° | 125.8° |
| N3 | CA3 | HA31 | 106.9° | 109.5° |
| N3 | CA3 | HA32 | 106.9° | 109.5° |
| N3 | C2 | CA2 | 103.3° | 105.3° |
| C2 | N3 | C1 | 106.2° | 108.4° |
| C2 | CA2 | CB2 | 123.1° | 127.1° |
| C2 | CA2 | N2 | 109.8° | 105.8° |
| N3 | C1 | N2 | 113.5° | 111.3° |
| N3 | C1 | CA1 | 121.4° | 124.4° |
| F2 | CD2 | CG2 | 116.3° | 120.1° |
| F2 | CD2 | CE2 | 121.0° | 120.1° |
| N1 | CA1 | C1 | 105.3° | 109.5° |
| N1 | CA1 | CB1 | 111.2° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.4° | 111.0° |
| N1 | CA1 | HA1 | 110.1° | 109.5° |
| CB2 | CA2 | N2 | 127.1° | 127.1° |
| CA2 | CB2 | CG2 | 131.0° | 120.0° |
| CA2 | CB2 | H12 | 114.5° | 120.0° |
| CA2 | N2 | C1 | 107.2° | 109.3° |
| CB2 | CG2 | CD2 | 119.1° | 120.1° |
| CB2 | CG2 | CD1 | 124.9° | 120.1° |
| CG2 | CB2 | H12 | 114.5° | 120.0° |
| N2 | C1 | CA1 | 125.1° | 124.4° |
| C1 | CA1 | CB1 | 112.2° | 109.4° |
| C1 | CA1 | HA1 | 109.5° | 109.5° |
| CG2 | CD2 | CE2 | 122.7° | 119.8° |
| CD2 | CG2 | CD1 | 116.0° | 119.7° |
| CD2 | CE2 | F1 | 117.8° | 120.0° |
| CD2 | CE2 | CZ | 123.2° | 120.1° |
| CA1 | CB1 | OG1 | 112.2° | 109.5° |
| CA1 | CB1 | CG1 | 110.8° | 109.4° |
| CB1 | CA1 | HA1 | 108.4° | 109.5° |
| CA1 | CB1 | H5 | 108.6° | 109.5° |
| CG2 | CD1 | CE1 | 121.7° | 119.9° |
| CG2 | CD1 | H14 | 119.1° | 120.1° |
| F1 | CE2 | CZ | 119.1° | 119.9° |
| CE2 | CZ | CE1 | 114.5° | 120.3° |
| CE2 | CZ | OH | 121.9° | 119.9° |
| CD1 | CE1 | CZ | 121.9° | 120.2° |
| CD1 | CE1 | F3 | 119.5° | 119.9° |
| CE1 | CD1 | H14 | 119.1° | 120.0° |
| OG1 | CB1 | CG1 | 105.7° | 109.5° |
| OG1 | CB1 | H5 | 110.5° | 109.5° |
| CB1 | OG1 | H9 | 109.5° | 114.0° |
| CG1 | CB1 | H5 | 109.0° | 109.5° |
| CB1 | CG1 | H6 | 109.5° | 109.5° |
| CB1 | CG1 | H7 | 109.4° | 109.4° |
| CB1 | CG1 | H8 | 109.5° | 109.5° |
| CE1 | CZ | OH | 123.7° | 119.8° |
| CZ | CE1 | F3 | 118.6° | 119.9° |
| CZ | OH | H3 | 109.5° | 114.0° |
| C3 | OXT | HXT | 109.5° | 117.0° |
| H | N1 | H2 | 109.5° | 111.0° |
| H6 | CG1 | H7 | 109.5° | 109.5° |
| H6 | CG1 | H8 | 109.5° | 109.4° |
| H7 | CG1 | H8 | 109.5° | 109.5° |
| HA31 | CA3 | HA32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | CA3 | OXT | 176.3° | 179.9° |
| O3 | C3 | CA3 | N3 | 149.0° | 0.0° |
| O3 | C3 | CA3 | HA31 | 89.6° | 120.0° |
| O3 | C3 | CA3 | HA32 | 27.6° | 120.1° |
| O3 | C3 | OXT | HXT | 0.0° | 0.1° |
| O2 | C2 | N3 | CA3 | 1.1° | 0.1° |
| O2 | C2 | N3 | CA2 | 179.6° | 179.7° |
| O2 | C2 | N3 | C1 | 179.9° | 179.9° |
| O2 | C2 | CA2 | CB2 | 1.8° | 0.3° |
| O2 | C2 | CA2 | N2 | 179.9° | 179.9° |
| C3 | CA3 | N3 | HA31 | 121.4° | 120.0° |
| C3 | CA3 | N3 | HA32 | 121.4° | 120.0° |
| C3 | CA3 | N3 | C2 | 79.1° | 90.0° |
| C3 | CA3 | N3 | C1 | 102.0° | 90.0° |
| C3 | CA3 | HA31 | HA32 | 115.5° | 119.9° |
| CA3 | C3 | OXT | HXT | 176.1° | 180.0° |
| CA3 | N3 | C2 | C1 | 179.0° | 180.0° |
| CA3 | N3 | C2 | CA2 | 179.4° | 179.8° |
| CA3 | N3 | C1 | N2 | 179.0° | 180.0° |
| CA3 | N3 | C1 | CA1 | 0.5° | 0.3° |
| N3 | CA3 | C3 | OXT | 34.6° | 180.0° |
| N3 | CA3 | HA31 | HA32 | 115.4° | 120.0° |
| N3 | C2 | CA2 | CB2 | 178.7° | 180.0° |
| N3 | C2 | CA2 | N2 | 0.6° | 0.4° |
| C2 | N3 | C1 | N2 | 0.1° | 0.0° |
| C2 | N3 | C1 | CA1 | 179.6° | 179.7° |
| C2 | N3 | CA3 | HA31 | 159.4° | 30.0° |
| C2 | N3 | CA3 | HA32 | 42.3° | 150.0° |
| CA2 | C2 | N3 | C1 | 0.3° | 0.2° |
| C2 | CA2 | CB2 | N2 | 177.8° | 179.6° |
| C2 | CA2 | CB2 | CG2 | 169.1° | 171.9° |
| C2 | CA2 | N2 | C1 | 0.7° | 0.4° |
| C2 | CA2 | CB2 | H12 | 10.9° | 8.1° |
| N3 | C1 | CA1 | N1 | 77.8° | 144.7° |
| N3 | C1 | N2 | CA2 | 0.4° | 0.3° |
| N3 | C1 | N2 | CA1 | 179.5° | 179.7° |
| N3 | C1 | CA1 | CB1 | 161.0° | 95.3° |
| N3 | C1 | CA1 | HA1 | 40.6° | 24.7° |
| C1 | N3 | CA3 | HA31 | 19.4° | 150.0° |
| C1 | N3 | CA3 | HA32 | 136.6° | 30.0° |
| F2 | CD2 | CG2 | CB2 | 0.2° | 0.0° |
| F2 | CD2 | CG2 | CE2 | 179.2° | 179.9° |
| F2 | CD2 | CG2 | CD1 | 180.0° | 179.8° |
| F2 | CD2 | CE2 | F1 | 0.2° | 0.1° |
| F2 | CD2 | CE2 | CZ | 179.6° | 180.0° |
| N1 | CA1 | C1 | N2 | 101.6° | 35.0° |
| N1 | CA1 | C1 | CB1 | 121.2° | 120.0° |
| N1 | CA1 | C1 | HA1 | 118.4° | 120.0° |
| N1 | CA1 | CB1 | HA1 | 121.2° | 120.0° |
| N1 | CA1 | CB1 | OG1 | 63.4° | 65.0° |
| N1 | CA1 | CB1 | CG1 | 54.5° | 55.0° |
| CA1 | N1 | H | H2 | 120.0° | 123.9° |
| N1 | CA1 | CB1 | H5 | 174.2° | 175.0° |
| CA2 | CB2 | CG2 | H12 | 180.0° | 179.9° |
| CB2 | CA2 | N2 | C1 | 178.7° | 180.0° |
| CA2 | CB2 | CG2 | CD2 | 160.8° | 164.0° |
| CA2 | CB2 | CG2 | CD1 | 19.1° | 16.2° |
| N2 | CA2 | CB2 | CG2 | 8.6° | 8.5° |
| CA2 | N2 | C1 | CA1 | 179.9° | 180.0° |
| N2 | CA2 | CB2 | H12 | 171.3° | 171.4° |
| CB2 | CG2 | CD2 | CD1 | 179.9° | 179.7° |
| CB2 | CG2 | CD2 | CE2 | 179.4° | 180.0° |
| CB2 | CG2 | CD1 | CE1 | 179.4° | 180.0° |
| CB2 | CG2 | CD1 | H14 | 0.6° | 0.0° |
| N2 | C1 | CA1 | CB1 | 19.5° | 85.0° |
| N2 | C1 | CA1 | HA1 | 139.9° | 155.0° |
| C1 | CA1 | CB1 | HA1 | 121.1° | 120.0° |
| C1 | CA1 | CB1 | OG1 | 54.3° | 55.0° |
| C1 | CA1 | CB1 | CG1 | 172.2° | 175.0° |
| C1 | CA1 | N1 | H | 180.0° | 63.9° |
| C1 | CA1 | N1 | H2 | 60.0° | 60.0° |
| C1 | CA1 | CB1 | H5 | 68.1° | 65.0° |
| CG2 | CD2 | CE2 | F1 | 179.4° | 180.0° |
| CG2 | CD2 | CE2 | CZ | 0.4° | 0.1° |
| CD2 | CG2 | CD1 | CE1 | 0.8° | 0.3° |
| CD2 | CG2 | CB2 | H12 | 19.2° | 16.0° |
| CD2 | CG2 | CD1 | H14 | 179.2° | 179.7° |
| CE2 | CD2 | CG2 | CD1 | 0.7° | 0.3° |
| CD2 | CE2 | F1 | CZ | 179.8° | 179.9° |
| CD2 | CE2 | CZ | CE1 | 0.0° | 0.2° |
| CD2 | CE2 | CZ | OH | 179.9° | 180.0° |
| CA1 | CB1 | OG1 | CG1 | 120.8° | 120.0° |
| CA1 | CB1 | OG1 | H5 | 121.4° | 120.0° |
| CA1 | CB1 | CG1 | H5 | 119.4° | 120.0° |
| CB1 | CA1 | N1 | H | 58.2° | 176.1° |
| CB1 | CA1 | N1 | H2 | 178.2° | 60.0° |
| 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° | 60.0° |
| CG2 | CD1 | CE1 | H14 | 180.0° | 180.0° |
| CG2 | CD1 | CE1 | CZ | 0.4° | 0.0° |
| CG2 | CD1 | CE1 | F3 | 179.9° | 180.0° |
| CD1 | CG2 | CB2 | H12 | 160.9° | 163.7° |
| F1 | CE2 | CZ | CE1 | 179.7° | 179.7° |
| F1 | CE2 | CZ | OH | 0.3° | 0.1° |
| CE2 | CZ | CE1 | CD1 | 0.0° | 0.3° |
| CE2 | CZ | CE1 | OH | 179.9° | 179.8° |
| CE2 | CZ | CE1 | F3 | 179.5° | 179.8° |
| CE2 | CZ | OH | H3 | 180.0° | 89.9° |
| CD1 | CE1 | CZ | F3 | 179.5° | 180.0° |
| CD1 | CE1 | CZ | OH | 179.9° | 179.9° |
| OG1 | CB1 | CG1 | H5 | 118.8° | 120.0° |
| OG1 | CB1 | CA1 | HA1 | 175.4° | 175.0° |
| OG1 | CB1 | CG1 | H6 | 58.3° | 60.0° |
| OG1 | CB1 | CG1 | H7 | 178.3° | 60.0° |
| OG1 | CB1 | CG1 | H8 | 61.7° | 180.0° |
| CG1 | CB1 | CA1 | HA1 | 66.8° | 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 | 59.2° | 60.0° |
| CZ | CE1 | CD1 | H14 | 179.6° | 180.0° |
| CE1 | CZ | OH | H3 | 0.1° | 90.3° |
| OH | CZ | CE1 | F3 | 0.4° | 0.0° |
| F3 | CE1 | CD1 | H14 | 0.1° | 0.0° |
| OXT | C3 | CA3 | HA31 | 86.8° | 59.9° |
| OXT | C3 | CA3 | HA32 | 156.0° | 60.0° |
| H | N1 | CA1 | HA1 | 62.0° | 56.1° |
| H2 | N1 | CA1 | HA1 | 58.0° | 180.0° |
| HA1 | CA1 | CB1 | H5 | 52.9° | 55.0° |
| H5 | CB1 | CG1 | H6 | 60.6° | 180.0° |
| H5 | CB1 | CG1 | H7 | 59.4° | 60.0° |
| H5 | CB1 | CG1 | H8 | 179.5° | 60.0° |
| H5 | CB1 | OG1 | H9 | 58.6° | 180.0° |
| H6 | CG1 | H7 | H8 | 120.0° | 120.0° |
