TUK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.21Å | 1.22Å | |
| N1 | CA1 | sing | 1.47Å | 1.42Å | |
| C3 | CA3 | sing | 1.51Å | 1.51Å | |
| CE1 | SD1 | sing | 1.81Å | 1.73Å | |
| CA3 | N3 | sing | 1.47Å | 1.47Å | |
| CA1 | CB1 | sing | 1.53Å | 1.54Å | |
| CA1 | C1 | sing | 1.53Å | 1.47Å | |
| CB1 | CG1 | sing | 1.53Å | 1.53Å | |
| N3 | C1 | sing | 1.47Å | 1.39Å | |
| N3 | C2 | sing | 1.35Å | 1.34Å | |
| C1 | N2 | sing | 1.47Å | 1.34Å | |
| SD1 | CG1 | sing | 1.81Å | 1.78Å | |
| C2 | O2 | doub | 1.21Å | 1.29Å | |
| C2 | CA2 | sing | 1.48Å | 1.46Å | |
| N2 | CA2 | doub | 1.28Å | 1.32Å | |
| CA2 | CB2 | sing | 1.51Å | 1.44Å | |
| CB2 | CG2 | sing | 1.51Å | 1.44Å | |
| CG2 | CD1 | doub | 1.34Å | 1.37Å | Aromatic |
| CG2 | CD2 | sing | 1.46Å | 1.35Å | Aromatic |
| CD1 | NE1 | sing | 1.37Å | 1.37Å | Aromatic |
| CD2 | CE3 | doub | 1.40Å | 1.41Å | Aromatic |
| CD2 | CE2 | sing | 1.41Å | 1.38Å | Aromatic |
| NE1 | CE2 | sing | 1.38Å | 1.39Å | Aromatic |
| CE3 | CZ3 | sing | 1.37Å | 1.37Å | Aromatic |
| CE2 | CZ2 | doub | 1.39Å | 1.39Å | Aromatic |
| CZ3 | CH2 | doub | 1.39Å | 1.40Å | Aromatic |
| CZ2 | CH2 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| 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 | H9 | sing | 1.09Å | 1.10Å | |
| CB1 | H10 | sing | 1.09Å | 1.10Å | |
| CG1 | H11 | sing | 1.09Å | 1.10Å | |
| CG1 | H12 | sing | 1.09Å | 1.10Å | |
| CB2 | H13 | sing | 1.09Å | 1.10Å | |
| CB2 | H14 | sing | 1.09Å | 1.10Å | |
| CD1 | H15 | sing | 1.08Å | 1.08Å | |
| NE1 | H16 | sing | 0.97Å | 1.00Å | |
| CZ2 | H17 | sing | 1.08Å | 1.08Å | |
| CH2 | H18 | sing | 1.08Å | 1.08Å | |
| CZ3 | H19 | sing | 1.08Å | 1.08Å | |
| CE3 | H20 | sing | 1.08Å | 1.08Å | |
| CE1 | H21 | sing | 1.09Å | 1.10Å | |
| CE1 | H22 | sing | 1.09Å | 1.10Å | |
| CE1 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | OXT | sing | 1.34Å | 4.35Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | CA3 | 119.8° | 120.0° |
| O3 | C3 | OXT | 72.4° | 120.0° |
| N1 | CA1 | CB1 | 100.2° | 109.5° |
| N1 | CA1 | C1 | 105.6° | 109.5° |
| N1 | CA1 | HA1 | 113.6° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| C3 | CA3 | N3 | 119.3° | 109.5° |
| C3 | CA3 | HA31 | 106.9° | 109.5° |
| C3 | CA3 | HA32 | 106.9° | 109.5° |
| CA3 | C3 | OXT | 79.4° | 120.0° |
| CE1 | SD1 | CG1 | 111.0° | 103.0° |
| SD1 | CE1 | H21 | 109.5° | 109.4° |
| SD1 | CE1 | H22 | 109.5° | 109.5° |
| SD1 | CE1 | H23 | 109.5° | 109.5° |
| CA3 | N3 | C1 | 131.8° | 126.9° |
| CA3 | N3 | C2 | 122.2° | 126.9° |
| N3 | CA3 | HA31 | 107.0° | 109.5° |
| N3 | CA3 | HA32 | 107.0° | 109.5° |
| CB1 | CA1 | C1 | 112.7° | 109.5° |
| CA1 | CB1 | CG1 | 115.7° | 109.5° |
| CB1 | CA1 | HA1 | 111.5° | 109.5° |
| CA1 | CB1 | H9 | 107.9° | 109.5° |
| CA1 | CB1 | H10 | 107.9° | 109.5° |
| CA1 | C1 | N3 | 132.8° | 110.1° |
| CA1 | C1 | N2 | 114.9° | 110.1° |
| CA1 | C1 | H1 | 90.0° | 110.1° |
| C1 | CA1 | HA1 | 112.5° | 109.4° |
| CB1 | CG1 | SD1 | 113.6° | 109.5° |
| CG1 | CB1 | H9 | 107.9° | 109.4° |
| CG1 | CB1 | H10 | 107.9° | 109.5° |
| CB1 | CG1 | H11 | 108.4° | 109.5° |
| CB1 | CG1 | H12 | 108.4° | 109.5° |
| C1 | N3 | C2 | 106.1° | 106.2° |
| N3 | C1 | N2 | 112.2° | 106.4° |
| N3 | C1 | H1 | 90.1° | 110.1° |
| N3 | C2 | O2 | 124.7° | 125.8° |
| N3 | C2 | CA2 | 105.8° | 108.5° |
| C1 | N2 | CA2 | 106.0° | 108.6° |
| N2 | C1 | H1 | 90.0° | 110.0° |
| SD1 | CG1 | H11 | 108.4° | 109.5° |
| SD1 | CG1 | H12 | 108.4° | 109.4° |
| O2 | C2 | CA2 | 129.5° | 125.7° |
| C2 | CA2 | N2 | 109.9° | 110.2° |
| C2 | CA2 | CB2 | 142.3° | 124.9° |
| N2 | CA2 | CB2 | 107.8° | 124.9° |
| CA2 | CB2 | CG2 | 127.8° | 109.5° |
| CA2 | CB2 | H13 | 104.7° | 109.5° |
| CA2 | CB2 | H14 | 104.7° | 109.5° |
| CB2 | CG2 | CD1 | 129.7° | 126.5° |
| CB2 | CG2 | CD2 | 114.2° | 126.5° |
| CG2 | CB2 | H13 | 104.7° | 109.5° |
| CG2 | CB2 | H14 | 104.7° | 109.5° |
| CD1 | CG2 | CD2 | 116.1° | 107.0° |
| CG2 | CD1 | NE1 | 102.1° | 109.9° |
| CG2 | CD1 | H15 | 128.9° | 125.1° |
| CG2 | CD2 | CE3 | 131.7° | 134.1° |
| CG2 | CD2 | CE2 | 102.4° | 106.0° |
| CD1 | NE1 | CE2 | 110.1° | 109.9° |
| NE1 | CD1 | H15 | 129.0° | 125.0° |
| CD1 | NE1 | H16 | 124.9° | 125.0° |
| CE3 | CD2 | CE2 | 125.9° | 119.9° |
| CD2 | CE3 | CZ3 | 118.5° | 119.8° |
| CD2 | CE3 | H20 | 120.7° | 120.1° |
| CD2 | CE2 | NE1 | 109.2° | 107.2° |
| CD2 | CE2 | CZ2 | 115.4° | 119.3° |
| NE1 | CE2 | CZ2 | 135.4° | 133.5° |
| CE2 | NE1 | H16 | 124.9° | 125.1° |
| CE3 | CZ3 | CH2 | 117.3° | 120.5° |
| CE3 | CZ3 | H19 | 121.3° | 119.7° |
| CZ3 | CE3 | H20 | 120.7° | 120.1° |
| CE2 | CZ2 | CH2 | 119.7° | 119.8° |
| CE2 | CZ2 | H17 | 120.2° | 120.1° |
| CZ3 | CH2 | CZ2 | 123.2° | 120.7° |
| CZ3 | CH2 | H18 | 118.4° | 119.7° |
| CH2 | CZ3 | H19 | 121.4° | 119.7° |
| CH2 | CZ2 | H17 | 120.1° | 120.1° |
| CZ2 | CH2 | H18 | 118.4° | 119.7° |
| HA31 | CA3 | HA32 | 109.5° | 109.4° |
| H | N1 | H2 | 109.5° | 111.1° |
| H9 | CB1 | H10 | 109.5° | 109.5° |
| H11 | CG1 | H12 | 109.5° | 109.5° |
| H13 | CB2 | H14 | 109.5° | 109.5° |
| H21 | CE1 | H22 | 109.4° | 109.5° |
| H21 | CE1 | H23 | 109.5° | 109.5° |
| H22 | CE1 | H23 | 109.5° | 109.4° |
| C3 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | CA3 | OXT | 62.5° | 180.0° |
| O3 | C3 | CA3 | N3 | 143.3° | 0.0° |
| O3 | C3 | CA3 | HA31 | 22.0° | 120.0° |
| O3 | C3 | CA3 | HA32 | 95.3° | 120.0° |
| O3 | C3 | OXT | HXT | 90.0° | 0.0° |
| N1 | CA1 | CB1 | C1 | 111.8° | 120.0° |
| N1 | CA1 | CB1 | HA1 | 120.5° | 120.0° |
| N1 | CA1 | C1 | HA1 | 124.5° | 120.0° |
| N1 | CA1 | CB1 | CG1 | 157.6° | 65.0° |
| N1 | CA1 | C1 | N3 | 66.7° | 63.5° |
| N1 | CA1 | C1 | N2 | 113.1° | 53.6° |
| N1 | CA1 | C1 | H1 | 156.8° | 175.0° |
| CA1 | N1 | H | H2 | 120.0° | 124.0° |
| N1 | CA1 | CB1 | H9 | 36.7° | 55.0° |
| N1 | CA1 | CB1 | H10 | 81.5° | 175.0° |
| C3 | CA3 | N3 | HA31 | 121.4° | 120.0° |
| C3 | CA3 | N3 | HA32 | 121.4° | 120.1° |
| C3 | CA3 | N3 | C1 | 50.7° | 90.0° |
| C3 | CA3 | N3 | C2 | 131.2° | 90.0° |
| C3 | CA3 | HA31 | HA32 | 115.5° | 120.0° |
| CA3 | C3 | OXT | HXT | 90.0° | 180.0° |
| CE1 | SD1 | CG1 | CB1 | 48.2° | 180.0° |
| CE1 | SD1 | CG1 | H11 | 168.8° | 60.0° |
| CE1 | SD1 | CG1 | H12 | 72.4° | 60.0° |
| SD1 | CE1 | H21 | H22 | 120.0° | 120.1° |
| SD1 | CE1 | H21 | H23 | 120.0° | 120.0° |
| SD1 | CE1 | H22 | H23 | 120.0° | 120.0° |
| CA3 | N3 | C1 | CA1 | 2.0° | 60.8° |
| CA3 | N3 | C1 | C2 | 178.4° | 180.0° |
| CA3 | N3 | C1 | N2 | 177.9° | 180.0° |
| CA3 | N3 | C2 | O2 | 1.5° | 0.0° |
| CA3 | N3 | C2 | CA2 | 177.9° | 180.0° |
| CA3 | N3 | C1 | H1 | 92.1° | 60.8° |
| N3 | CA3 | HA31 | HA32 | 115.6° | 119.9° |
| N3 | CA3 | C3 | OXT | 154.2° | 180.0° |
| CB1 | CA1 | C1 | HA1 | 127.1° | 120.0° |
| CA1 | CB1 | CG1 | H9 | 120.9° | 120.0° |
| CA1 | CB1 | CG1 | H10 | 120.9° | 120.0° |
| CB1 | CA1 | C1 | N3 | 175.1° | 176.5° |
| CB1 | CA1 | C1 | N2 | 4.7° | 66.5° |
| CA1 | CB1 | CG1 | SD1 | 134.8° | 180.0° |
| CB1 | CA1 | C1 | H1 | 94.8° | 55.0° |
| CB1 | CA1 | N1 | H | 180.0° | 60.0° |
| CB1 | CA1 | N1 | H2 | 60.0° | 64.0° |
| CA1 | CB1 | H9 | H10 | 117.2° | 120.0° |
| CA1 | CB1 | CG1 | H11 | 104.6° | 60.1° |
| CA1 | CB1 | CG1 | H12 | 14.2° | 60.0° |
| C1 | CA1 | CB1 | CG1 | 90.6° | 175.0° |
| CA1 | C1 | N3 | N2 | 179.8° | 119.3° |
| CA1 | C1 | N3 | H1 | 90.1° | 121.5° |
| CA1 | C1 | N3 | C2 | 179.7° | 119.2° |
| CA1 | C1 | N2 | H1 | 90.0° | 121.5° |
| CA1 | C1 | N2 | CA2 | 179.9° | 119.3° |
| C1 | CA1 | N1 | H | 62.8° | 60.0° |
| C1 | CA1 | N1 | H2 | 57.2° | 176.0° |
| C1 | CA1 | CB1 | H9 | 148.5° | 65.1° |
| C1 | CA1 | CB1 | H10 | 30.3° | 55.0° |
| CB1 | CG1 | SD1 | H11 | 120.6° | 120.0° |
| CB1 | CG1 | SD1 | H12 | 120.6° | 120.0° |
| CG1 | CB1 | CA1 | HA1 | 37.1° | 55.0° |
| CG1 | CB1 | H9 | H10 | 117.1° | 120.0° |
| CB1 | CG1 | H11 | H12 | 118.1° | 120.1° |
| N3 | C1 | N2 | H1 | 90.1° | 119.2° |
| C1 | N3 | C2 | O2 | 180.0° | 180.0° |
| C1 | N3 | C2 | CA2 | 0.7° | 0.0° |
| N3 | C1 | N2 | CA2 | 0.0° | 0.0° |
| C1 | N3 | CA3 | HA31 | 70.7° | 150.0° |
| C1 | N3 | CA3 | HA32 | 172.1° | 30.1° |
| N3 | C1 | CA1 | HA1 | 57.8° | 56.5° |
| C2 | N3 | C1 | N2 | 0.5° | 0.0° |
| N3 | C2 | O2 | CA2 | 179.2° | 180.0° |
| N3 | C2 | CA2 | N2 | 0.7° | 0.0° |
| N3 | C2 | CA2 | CB2 | 179.9° | 180.0° |
| C2 | N3 | C1 | H1 | 89.6° | 119.2° |
| C2 | N3 | CA3 | HA31 | 107.5° | 30.0° |
| C2 | N3 | CA3 | HA32 | 9.8° | 149.9° |
| C1 | N2 | CA2 | C2 | 0.4° | 0.0° |
| C1 | N2 | CA2 | CB2 | 179.9° | 180.0° |
| N2 | C1 | CA1 | HA1 | 122.4° | 173.6° |
| SD1 | CG1 | CB1 | H9 | 13.9° | 60.0° |
| SD1 | CG1 | CB1 | H10 | 104.3° | 60.0° |
| SD1 | CG1 | H11 | H12 | 118.1° | 120.0° |
| CG1 | SD1 | CE1 | H21 | 180.0° | 180.0° |
| CG1 | SD1 | CE1 | H22 | 60.0° | 59.9° |
| CG1 | SD1 | CE1 | H23 | 60.0° | 60.0° |
| O2 | C2 | CA2 | N2 | 180.0° | 180.0° |
| O2 | C2 | CA2 | CB2 | 0.8° | 0.0° |
| C2 | CA2 | N2 | CB2 | 179.5° | 180.0° |
| C2 | CA2 | CB2 | CG2 | 1.6° | 180.0° |
| C2 | CA2 | CB2 | H13 | 120.8° | 60.0° |
| C2 | CA2 | CB2 | H14 | 124.0° | 60.0° |
| N2 | CA2 | CB2 | CG2 | 179.2° | 0.0° |
| CA2 | N2 | C1 | H1 | 90.0° | 119.2° |
| N2 | CA2 | CB2 | H13 | 58.4° | 120.0° |
| N2 | CA2 | CB2 | H14 | 56.8° | 120.0° |
| CA2 | CB2 | CG2 | H13 | 122.4° | 120.0° |
| CA2 | CB2 | CG2 | H14 | 122.4° | 120.0° |
| CA2 | CB2 | CG2 | CD1 | 1.3° | 95.0° |
| CA2 | CB2 | CG2 | CD2 | 179.6° | 84.7° |
| CA2 | CB2 | H13 | H14 | 111.8° | 120.0° |
| CB2 | CG2 | CD1 | CD2 | 179.1° | 179.7° |
| CB2 | CG2 | CD1 | NE1 | 179.4° | 180.0° |
| CB2 | CG2 | CD2 | CE3 | 0.1° | 0.0° |
| CB2 | CG2 | CD2 | CE2 | 179.4° | 179.8° |
| CG2 | CB2 | H13 | H14 | 111.8° | 120.0° |
| CB2 | CG2 | CD1 | H15 | 0.6° | 0.1° |
| CG2 | CD1 | NE1 | H15 | 180.0° | 179.9° |
| CD1 | CG2 | CD2 | CE3 | 179.1° | 179.7° |
| CD1 | CG2 | CD2 | CE2 | 0.2° | 0.4° |
| CG2 | CD1 | NE1 | CE2 | 0.2° | 0.0° |
| CD1 | CG2 | CB2 | H13 | 121.1° | 145.0° |
| CD1 | CG2 | CB2 | H14 | 123.7° | 25.0° |
| CG2 | CD1 | NE1 | H16 | 179.8° | 179.9° |
| CD2 | CG2 | CD1 | NE1 | 0.3° | 0.3° |
| CG2 | CD2 | CE3 | CE2 | 179.2° | 179.8° |
| CG2 | CD2 | CE2 | NE1 | 0.0° | 0.4° |
| CG2 | CD2 | CE3 | CZ3 | 179.7° | 179.1° |
| CG2 | CD2 | CE2 | CZ2 | 179.5° | 179.8° |
| CD2 | CG2 | CB2 | H13 | 58.0° | 35.3° |
| CD2 | CG2 | CB2 | H14 | 57.2° | 155.3° |
| CD2 | CG2 | CD1 | H15 | 179.8° | 179.8° |
| CG2 | CD2 | CE3 | H20 | 0.3° | 0.1° |
| CD1 | NE1 | CE2 | CD2 | 0.1° | 0.3° |
| CD1 | NE1 | CE2 | H16 | 180.0° | 179.9° |
| CD1 | NE1 | CE2 | CZ2 | 179.2° | 179.9° |
| CE3 | CD2 | CE2 | NE1 | 179.3° | 179.7° |
| CD2 | CE3 | CZ3 | H20 | 180.0° | 179.1° |
| CE3 | CD2 | CE2 | CZ2 | 0.1° | 0.0° |
| CD2 | CE3 | CZ3 | CH2 | 0.4° | 1.0° |
| CD2 | CE3 | CZ3 | H19 | 179.6° | 179.6° |
| CD2 | CE2 | NE1 | CZ2 | 179.3° | 179.7° |
| CE2 | CD2 | CE3 | CZ3 | 0.5° | 0.7° |
| CD2 | CE2 | CZ2 | CH2 | 0.4° | 0.3° |
| CD2 | CE2 | NE1 | H16 | 179.8° | 179.8° |
| CD2 | CE2 | CZ2 | H17 | 179.6° | 179.7° |
| CE2 | CD2 | CE3 | H20 | 179.5° | 179.8° |
| NE1 | CE2 | CZ2 | CH2 | 179.6° | 180.0° |
| CE2 | NE1 | CD1 | H15 | 179.8° | 179.9° |
| NE1 | CE2 | CZ2 | H17 | 0.4° | 0.1° |
| CE3 | CZ3 | CH2 | H19 | 180.0° | 179.4° |
| CE3 | CZ3 | CH2 | CZ2 | 0.0° | 0.7° |
| CE3 | CZ3 | CH2 | H18 | 180.0° | 179.3° |
| CE2 | CZ2 | CH2 | CZ3 | 0.5° | 0.0° |
| CE2 | CZ2 | CH2 | H17 | 180.0° | 179.9° |
| CZ2 | CE2 | NE1 | H16 | 0.8° | 0.1° |
| CE2 | CZ2 | CH2 | H18 | 179.5° | 180.0° |
| CZ3 | CH2 | CZ2 | H18 | 180.0° | 180.0° |
| CZ3 | CH2 | CZ2 | H17 | 179.5° | 180.0° |
| CH2 | CZ3 | CE3 | H20 | 179.6° | 179.9° |
| CZ2 | CH2 | CZ3 | H19 | 179.9° | 179.9° |
| H1 | C1 | CA1 | HA1 | 32.4° | 65.0° |
| HA31 | CA3 | C3 | OXT | 84.4° | 60.0° |
| HA32 | CA3 | C3 | OXT | 32.8° | 60.0° |
| HA1 | CA1 | N1 | H | 61.0° | 180.0° |
| HA1 | CA1 | N1 | H2 | 179.0° | 56.0° |
| HA1 | CA1 | CB1 | H9 | 83.8° | 175.0° |
| HA1 | CA1 | CB1 | H10 | 158.0° | 65.0° |
| H9 | CB1 | CG1 | H11 | 134.5° | 180.0° |
| H9 | CB1 | CG1 | H12 | 106.7° | 60.0° |
| H10 | CB1 | CG1 | H11 | 16.3° | 60.0° |
| H10 | CB1 | CG1 | H12 | 135.1° | 180.0° |
| H15 | CD1 | NE1 | H16 | 0.2° | 0.0° |
| H17 | CZ2 | CH2 | H18 | 0.4° | 0.0° |
| H18 | CH2 | CZ3 | H19 | 0.0° | 0.1° |
| H19 | CZ3 | CE3 | H20 | 0.4° | 0.5° |
| H21 | CE1 | H22 | H23 | 120.0° | 120.0° |
