5SQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OH | CZ1 | sing | 1.36Å | 1.35Å | |
| N1 | CA1 | sing | 1.47Å | 1.47Å | |
| CZ1 | CE1 | doub | 1.39Å | 1.40Å | Aromatic |
| CZ1 | CE2 | sing | 1.39Å | 1.39Å | Aromatic |
| CE1 | CD1 | sing | 1.37Å | 1.39Å | Aromatic |
| CE2 | CD2 | doub | 1.37Å | 1.38Å | Aromatic |
| CD1 | CG2 | doub | 1.40Å | 1.39Å | Aromatic |
| CD2 | CG2 | sing | 1.40Å | 1.39Å | Aromatic |
| CG2 | CB2 | sing | 1.46Å | 1.46Å | |
| CA3 | N3 | sing | 1.46Å | 1.44Å | |
| CA3 | C3 | sing | 1.51Å | 1.52Å | |
| CB1 | CA1 | sing | 1.53Å | 1.53Å | |
| CB1 | CG1 | sing | 1.51Å | 1.51Å | |
| CA1 | C1 | sing | 1.51Å | 1.51Å | |
| N3 | C1 | sing | 1.37Å | 1.39Å | |
| N3 | C2 | sing | 1.35Å | 1.40Å | |
| C1 | N2 | doub | 1.30Å | 1.32Å | |
| C2 | O2 | doub | 1.22Å | 1.22Å | |
| C2 | CA2 | sing | 1.47Å | 1.48Å | |
| N2 | CA2 | sing | 1.37Å | 1.41Å | |
| CA2 | CB2 | doub | 1.38Å | 1.36Å | |
| CG1 | N1H | sing | 1.34Å | 1.38Å | Aromatic |
| CG1 | C2H | doub | 1.35Å | 1.36Å | Aromatic |
| N1H | C1H | doub | 1.31Å | 1.30Å | Aromatic |
| C2H | N2H | sing | 1.37Å | 1.37Å | Aromatic |
| C1H | N2H | sing | 1.35Å | 1.33Å | Aromatic |
| O3 | C3 | doub | 1.21Å | 1.24Å | |
| C3 | OXT | sing | 1.34Å | 1.34Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| CB1 | H7 | sing | 1.09Å | 1.10Å | |
| CB1 | H8 | sing | 1.09Å | 1.10Å | |
| C2H | H9 | sing | 1.08Å | 1.08Å | |
| N2H | H10 | sing | 0.97Å | 1.00Å | |
| C1H | H12 | sing | 1.08Å | 1.08Å | |
| CB2 | H14 | sing | 1.08Å | 1.08Å | |
| CD2 | H16 | sing | 1.08Å | 1.08Å | |
| CE2 | H17 | sing | 1.08Å | 1.08Å | |
| CD1 | H18 | sing | 1.08Å | 1.08Å | |
| CE1 | H19 | sing | 1.08Å | 1.08Å | |
| OH | H20 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OH | CZ1 | CE1 | 123.2° | 119.9° |
| OH | CZ1 | CE2 | 116.1° | 119.8° |
| CZ1 | OH | H20 | 109.5° | 114.0° |
| N1 | CA1 | CB1 | 108.4° | 109.5° |
| N1 | CA1 | C1 | 113.9° | 109.4° |
| N1 | CA1 | HA1 | 109.5° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| CE1 | CZ1 | CE2 | 120.7° | 120.3° |
| CZ1 | CE1 | CD1 | 119.0° | 120.1° |
| CZ1 | CE1 | H19 | 120.5° | 120.0° |
| CZ1 | CE2 | CD2 | 119.9° | 120.1° |
| CZ1 | CE2 | H17 | 120.1° | 119.9° |
| CE1 | CD1 | CG2 | 120.1° | 119.9° |
| CE1 | CD1 | H18 | 119.9° | 120.1° |
| CD1 | CE1 | H19 | 120.5° | 119.9° |
| CE2 | CD2 | CG2 | 119.9° | 119.9° |
| CE2 | CD2 | H16 | 120.0° | 120.0° |
| CD2 | CE2 | H17 | 120.1° | 120.0° |
| CD1 | CG2 | CD2 | 120.4° | 119.7° |
| CD1 | CG2 | CB2 | 120.7° | 120.2° |
| CG2 | CD1 | H18 | 120.0° | 120.0° |
| CD2 | CG2 | CB2 | 118.9° | 120.1° |
| CG2 | CD2 | H16 | 120.0° | 120.1° |
| CG2 | CB2 | CA2 | 129.3° | 120.0° |
| CG2 | CB2 | H14 | 115.4° | 120.0° |
| N3 | CA3 | C3 | 112.8° | 109.5° |
| CA3 | N3 | C1 | 128.5° | 125.8° |
| CA3 | N3 | C2 | 121.8° | 125.8° |
| N3 | CA3 | HA31 | 108.6° | 109.5° |
| N3 | CA3 | HA32 | 108.7° | 109.5° |
| CA3 | C3 | O3 | 117.1° | 120.0° |
| CA3 | C3 | OXT | 119.2° | 120.0° |
| C3 | CA3 | HA31 | 108.7° | 109.4° |
| C3 | CA3 | HA32 | 108.6° | 109.5° |
| CA1 | CB1 | CG1 | 115.3° | 109.4° |
| CB1 | CA1 | C1 | 107.3° | 109.5° |
| CB1 | CA1 | HA1 | 108.7° | 109.5° |
| CA1 | CB1 | H7 | 108.0° | 109.5° |
| CA1 | CB1 | H8 | 108.0° | 109.5° |
| CB1 | CG1 | N1H | 125.3° | 126.0° |
| CB1 | CG1 | C2H | 127.4° | 126.0° |
| CG1 | CB1 | H7 | 108.0° | 109.5° |
| CG1 | CB1 | H8 | 108.0° | 109.4° |
| CA1 | C1 | N3 | 119.9° | 124.3° |
| CA1 | C1 | N2 | 128.8° | 124.4° |
| C1 | CA1 | HA1 | 109.0° | 109.5° |
| C1 | N3 | C2 | 109.7° | 108.4° |
| N3 | C1 | N2 | 111.2° | 111.3° |
| N3 | C2 | O2 | 125.4° | 127.4° |
| N3 | C2 | CA2 | 103.4° | 105.3° |
| C1 | N2 | CA2 | 108.2° | 109.3° |
| O2 | C2 | CA2 | 131.2° | 127.4° |
| C2 | CA2 | N2 | 107.6° | 105.7° |
| C2 | CA2 | CB2 | 119.3° | 127.1° |
| N2 | CA2 | CB2 | 133.2° | 127.2° |
| CA2 | CB2 | H14 | 115.3° | 120.0° |
| N1H | CG1 | C2H | 107.4° | 108.0° |
| CG1 | N1H | C1H | 108.9° | 109.3° |
| CG1 | C2H | N2H | 105.2° | 106.8° |
| CG1 | C2H | H9 | 127.4° | 126.6° |
| N1H | C1H | N2H | 108.3° | 108.7° |
| N1H | C1H | H12 | 125.8° | 125.7° |
| C2H | N2H | C1H | 110.2° | 107.2° |
| N2H | C2H | H9 | 127.4° | 126.6° |
| C2H | N2H | H10 | 124.9° | 126.3° |
| C1H | N2H | H10 | 124.9° | 126.5° |
| N2H | C1H | H12 | 125.9° | 125.6° |
| O3 | C3 | OXT | 123.7° | 120.0° |
| C3 | OXT | HXT | 109.5° | 117.0° |
| HA31 | CA3 | HA32 | 109.5° | 109.4° |
| H | N1 | H2 | 109.5° | 111.0° |
| H7 | CB1 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OH | CZ1 | CE1 | CE2 | 179.6° | 179.7° |
| OH | CZ1 | CE1 | CD1 | 179.9° | 180.0° |
| OH | CZ1 | CE2 | CD2 | 179.9° | 180.0° |
| OH | CZ1 | CE2 | H17 | 0.1° | 0.1° |
| OH | CZ1 | CE1 | H19 | 0.1° | 0.0° |
| N1 | CA1 | CB1 | C1 | 123.4° | 119.9° |
| N1 | CA1 | CB1 | HA1 | 118.9° | 120.0° |
| N1 | CA1 | CB1 | CG1 | 78.7° | 65.0° |
| N1 | CA1 | C1 | HA1 | 122.6° | 120.0° |
| N1 | CA1 | C1 | N3 | 55.6° | 144.7° |
| N1 | CA1 | C1 | N2 | 120.9° | 35.0° |
| CA1 | N1 | H | H2 | 120.0° | 124.0° |
| N1 | CA1 | CB1 | H7 | 42.1° | 54.9° |
| N1 | CA1 | CB1 | H8 | 160.4° | 175.0° |
| CZ1 | CE1 | CD1 | H19 | 180.0° | 179.9° |
| CE1 | CZ1 | CE2 | CD2 | 0.5° | 0.3° |
| CZ1 | CE1 | CD1 | CG2 | 0.0° | 0.1° |
| CE1 | CZ1 | CE2 | H17 | 179.5° | 179.8° |
| CZ1 | CE1 | CD1 | H18 | 180.0° | 180.0° |
| CE1 | CZ1 | OH | H20 | 180.0° | 90.0° |
| CE2 | CZ1 | CE1 | CD1 | 0.4° | 0.2° |
| CZ1 | CE2 | CD2 | H17 | 180.0° | 180.0° |
| CZ1 | CE2 | CD2 | CG2 | 0.3° | 0.0° |
| CZ1 | CE2 | CD2 | H16 | 179.7° | 180.0° |
| CE2 | CZ1 | CE1 | H19 | 179.6° | 179.7° |
| CE2 | CZ1 | OH | H20 | 0.4° | 90.3° |
| CE1 | CD1 | CG2 | H18 | 180.0° | 179.9° |
| CE1 | CD1 | CG2 | CD2 | 0.2° | 0.3° |
| CE1 | CD1 | CG2 | CB2 | 178.7° | 180.0° |
| CE2 | CD2 | CG2 | CD1 | 0.1° | 0.3° |
| CE2 | CD2 | CG2 | H16 | 180.0° | 179.9° |
| CE2 | CD2 | CG2 | CB2 | 178.8° | 180.0° |
| CD1 | CG2 | CD2 | CB2 | 178.9° | 179.7° |
| CD1 | CG2 | CB2 | CA2 | 153.0° | 174.4° |
| CD1 | CG2 | CB2 | H14 | 26.9° | 5.7° |
| CD1 | CG2 | CD2 | H16 | 180.0° | 179.7° |
| CG2 | CD1 | CE1 | H19 | 180.0° | 180.0° |
| CD2 | CG2 | CB2 | CA2 | 28.1° | 6.0° |
| CD2 | CG2 | CB2 | H14 | 152.0° | 174.0° |
| CG2 | CD2 | CE2 | H17 | 179.7° | 179.9° |
| CD2 | CG2 | CD1 | H18 | 179.8° | 179.7° |
| CG2 | CB2 | CA2 | C2 | 148.8° | 174.8° |
| CG2 | CB2 | CA2 | N2 | 29.5° | 5.2° |
| CG2 | CB2 | CA2 | H14 | 180.0° | 180.0° |
| CB2 | CG2 | CD2 | H16 | 1.1° | 0.1° |
| CB2 | CG2 | CD1 | H18 | 1.3° | 0.1° |
| N3 | CA3 | C3 | HA31 | 120.5° | 120.0° |
| N3 | CA3 | C3 | HA32 | 120.5° | 120.1° |
| CA3 | N3 | C1 | CA1 | 2.6° | 0.2° |
| CA3 | N3 | C1 | C2 | 177.3° | 180.0° |
| CA3 | N3 | C1 | N2 | 179.6° | 180.0° |
| CA3 | N3 | C2 | O2 | 0.1° | 0.0° |
| CA3 | N3 | C2 | CA2 | 179.7° | 180.0° |
| N3 | CA3 | C3 | O3 | 152.5° | 0.0° |
| N3 | CA3 | C3 | OXT | 25.6° | 180.0° |
| N3 | CA3 | HA31 | HA32 | 118.5° | 120.0° |
| C3 | CA3 | N3 | C1 | 101.2° | 90.0° |
| C3 | CA3 | N3 | C2 | 75.8° | 90.0° |
| CA3 | C3 | O3 | OXT | 178.0° | 179.9° |
| C3 | CA3 | HA31 | HA32 | 118.5° | 120.0° |
| CA3 | C3 | OXT | HXT | 178.0° | 180.0° |
| CA1 | CB1 | CG1 | H7 | 120.9° | 120.0° |
| CA1 | CB1 | CG1 | H8 | 120.8° | 119.9° |
| CB1 | CA1 | C1 | HA1 | 117.5° | 120.1° |
| CB1 | CA1 | C1 | N3 | 175.5° | 95.3° |
| CB1 | CA1 | C1 | N2 | 1.0° | 85.0° |
| CA1 | CB1 | CG1 | N1H | 179.9° | 55.0° |
| CA1 | CB1 | CG1 | C2H | 1.1° | 125.3° |
| CB1 | CA1 | N1 | H | 180.0° | 176.0° |
| CB1 | CA1 | N1 | H2 | 60.0° | 59.9° |
| CA1 | CB1 | H7 | H8 | 117.4° | 120.0° |
| CG1 | CB1 | CA1 | C1 | 157.9° | 175.0° |
| CB1 | CG1 | N1H | C2H | 179.0° | 179.7° |
| CB1 | CG1 | N1H | C1H | 179.5° | 179.9° |
| CB1 | CG1 | C2H | N2H | 179.8° | 179.9° |
| CG1 | CB1 | CA1 | HA1 | 40.2° | 55.0° |
| CG1 | CB1 | H7 | H8 | 117.3° | 120.0° |
| CB1 | CG1 | C2H | H9 | 0.2° | 0.1° |
| CA1 | C1 | N3 | N2 | 177.0° | 179.7° |
| CA1 | C1 | N3 | C2 | 179.9° | 179.8° |
| CA1 | C1 | N2 | CA2 | 179.2° | 179.7° |
| C1 | CA1 | N1 | H | 60.7° | 64.0° |
| C1 | CA1 | N1 | H2 | 59.3° | 60.0° |
| C1 | CA1 | CB1 | H7 | 81.3° | 65.0° |
| C1 | CA1 | CB1 | H8 | 37.0° | 55.1° |
| C1 | N3 | C2 | O2 | 177.4° | 180.0° |
| C1 | N3 | C2 | CA2 | 2.1° | 0.0° |
| N3 | C1 | N2 | CA2 | 2.5° | 0.0° |
| C1 | N3 | CA3 | HA31 | 138.3° | 30.0° |
| C1 | N3 | CA3 | HA32 | 19.3° | 150.0° |
| N3 | C1 | CA1 | HA1 | 67.0° | 24.8° |
| C2 | N3 | C1 | N2 | 3.0° | 0.0° |
| N3 | C2 | O2 | CA2 | 179.4° | 180.0° |
| N3 | C2 | CA2 | N2 | 0.7° | 0.0° |
| N3 | C2 | CA2 | CB2 | 178.0° | 180.0° |
| C2 | N3 | CA3 | HA31 | 44.7° | 150.0° |
| C2 | N3 | CA3 | HA32 | 163.7° | 30.0° |
| C1 | N2 | CA2 | C2 | 1.1° | 0.0° |
| C1 | N2 | CA2 | CB2 | 179.6° | 180.0° |
| N2 | C1 | CA1 | HA1 | 116.5° | 154.9° |
| O2 | C2 | CA2 | N2 | 178.8° | 180.0° |
| O2 | C2 | CA2 | CB2 | 2.4° | 0.0° |
| C2 | CA2 | N2 | CB2 | 178.5° | 180.0° |
| C2 | CA2 | CB2 | H14 | 31.1° | 5.3° |
| N2 | CA2 | CB2 | H14 | 150.5° | 174.8° |
| N1H | CG1 | C2H | N2H | 0.8° | 0.2° |
| CG1 | N1H | C1H | N2H | 0.0° | 0.4° |
| N1H | CG1 | CB1 | H7 | 59.1° | 175.0° |
| N1H | CG1 | CB1 | H8 | 59.2° | 64.9° |
| N1H | CG1 | C2H | H9 | 179.2° | 179.8° |
| CG1 | N1H | C1H | H12 | 180.0° | 180.0° |
| C2H | CG1 | N1H | C1H | 0.5° | 0.4° |
| CG1 | C2H | N2H | H9 | 180.0° | 180.0° |
| CG1 | C2H | N2H | C1H | 0.9° | 0.0° |
| C2H | CG1 | CB1 | H7 | 119.8° | 5.3° |
| C2H | CG1 | CB1 | H8 | 121.9° | 114.7° |
| CG1 | C2H | N2H | H10 | 179.2° | 180.0° |
| N1H | C1H | N2H | C2H | 0.6° | 0.3° |
| N1H | C1H | N2H | H12 | 180.0° | 179.6° |
| N1H | C1H | N2H | H10 | 179.5° | 179.8° |
| C2H | N2H | C1H | H10 | 180.0° | 179.9° |
| C2H | N2H | C1H | H12 | 179.4° | 179.9° |
| C1H | N2H | C2H | H9 | 179.2° | 180.0° |
| O3 | C3 | CA3 | HA31 | 32.0° | 120.0° |
| O3 | C3 | CA3 | HA32 | 87.0° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| OXT | C3 | CA3 | HA31 | 146.1° | 60.0° |
| OXT | C3 | CA3 | HA32 | 94.9° | 59.9° |
| HA1 | CA1 | N1 | H | 61.6° | 56.0° |
| HA1 | CA1 | N1 | H2 | 178.4° | 180.0° |
| HA1 | CA1 | CB1 | H7 | 161.0° | 174.9° |
| HA1 | CA1 | CB1 | H8 | 80.6° | 65.0° |
| H9 | C2H | N2H | H10 | 0.8° | 0.0° |
| H10 | N2H | C1H | H12 | 0.5° | 0.2° |
| H16 | CD2 | CE2 | H17 | 0.3° | 0.0° |
| H18 | CD1 | CE1 | H19 | 0.0° | 0.1° |
