CRU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OE1 | CD3 | doub | 1.21Å | 1.37Å | |
| CD3 | OE2 | sing | 1.34Å | 1.24Å | |
| CD3 | CG1 | sing | 1.51Å | 1.50Å | |
| OE2 | HE21 | sing | 0.97Å | 0.95Å | |
| CG1 | CB1 | sing | 1.53Å | 1.54Å | |
| CG1 | HG11 | sing | 1.09Å | 1.10Å | |
| CG1 | HG12 | sing | 1.09Å | 1.10Å | |
| CB1 | CA1 | sing | 1.51Å | 1.55Å | |
| CB1 | HB11 | sing | 1.09Å | 1.10Å | |
| CB1 | HB12 | sing | 1.09Å | 1.10Å | |
| CA1 | N1 | doub | 1.29Å | 1.27Å | |
| CA1 | C1 | sing | 1.47Å | 1.46Å | |
| N1 | H | sing | 0.97Å | 1.00Å | |
| C1 | N2 | doub | 1.31Å | 1.34Å | |
| C1 | N3 | sing | 1.38Å | 1.44Å | |
| N2 | CA2 | sing | 1.35Å | 1.37Å | |
| CA2 | C2 | sing | 1.47Å | 1.47Å | |
| CA2 | CB2 | doub | 1.38Å | 1.39Å | |
| C2 | O2 | doub | 1.22Å | 1.24Å | |
| C2 | N3 | sing | 1.35Å | 1.41Å | |
| N3 | CA3 | sing | 1.47Å | 1.57Å | |
| CA3 | C3 | sing | 1.51Å | 1.18Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | doub | 1.21Å | 1.32Å | |
| C3 | OXT | sing | 1.34Å | 1.34Å | |
| CB2 | CG2 | sing | 1.46Å | 1.49Å | |
| CB2 | HB1 | sing | 1.08Å | 1.08Å | |
| CG2 | CD1 | doub | 1.40Å | 1.43Å | Aromatic |
| CG2 | CD2 | sing | 1.40Å | 1.45Å | Aromatic |
| CD1 | CE1 | sing | 1.37Å | 1.44Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.39Å | 1.44Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CZ | OH | sing | 1.36Å | 1.36Å | |
| CZ | CE2 | sing | 1.39Å | 1.44Å | Aromatic |
| OH | HH | sing | 0.97Å | 0.95Å | |
| CE2 | CD2 | doub | 1.37Å | 1.43Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OE1 | CD3 | OE2 | 121.8° | 120.0° |
| OE1 | CD3 | CG1 | 117.4° | 120.0° |
| OE2 | CD3 | CG1 | 120.8° | 120.0° |
| CD3 | OE2 | HE21 | 109.5° | 117.0° |
| CD3 | CG1 | CB1 | 117.5° | 109.5° |
| CD3 | CG1 | HG11 | 106.9° | 109.4° |
| CD3 | CG1 | HG12 | 106.8° | 109.5° |
| CB1 | CG1 | HG11 | 106.9° | 109.5° |
| CB1 | CG1 | HG12 | 106.9° | 109.5° |
| CG1 | CB1 | CA1 | 117.1° | 109.5° |
| CG1 | CB1 | HB11 | 107.0° | 109.5° |
| CG1 | CB1 | HB12 | 107.0° | 109.5° |
| HG11 | CG1 | HG12 | 111.9° | 109.5° |
| CA1 | CB1 | HB11 | 107.0° | 109.5° |
| CA1 | CB1 | HB12 | 107.0° | 109.4° |
| CB1 | CA1 | N1 | 119.2° | 120.0° |
| CB1 | CA1 | C1 | 120.4° | 120.0° |
| HB11 | CB1 | HB12 | 111.9° | 109.4° |
| N1 | CA1 | C1 | 120.4° | 120.0° |
| CA1 | N1 | H | 112.0° | 120.0° |
| CA1 | C1 | N2 | 117.4° | 124.6° |
| CA1 | C1 | N3 | 132.0° | 124.6° |
| N2 | C1 | N3 | 110.6° | 110.8° |
| C1 | N2 | CA2 | 108.7° | 109.6° |
| C1 | N3 | C2 | 106.7° | 108.0° |
| C1 | N3 | CA3 | 132.8° | 126.0° |
| N2 | CA2 | C2 | 109.4° | 106.2° |
| N2 | CA2 | CB2 | 119.4° | 126.9° |
| C2 | CA2 | CB2 | 131.2° | 127.0° |
| CA2 | C2 | O2 | 130.4° | 127.2° |
| CA2 | C2 | N3 | 104.6° | 105.4° |
| CA2 | CB2 | CG2 | 130.6° | 120.0° |
| CA2 | CB2 | HB1 | 114.7° | 120.0° |
| O2 | C2 | N3 | 125.1° | 127.3° |
| C2 | N3 | CA3 | 120.5° | 126.0° |
| N3 | CA3 | C3 | 118.3° | 109.5° |
| N3 | CA3 | HA31 | 106.6° | 109.4° |
| N3 | CA3 | HA32 | 106.6° | 109.4° |
| C3 | CA3 | HA31 | 106.6° | 109.5° |
| C3 | CA3 | HA32 | 106.6° | 109.5° |
| CA3 | C3 | O3 | 118.6° | 120.1° |
| CA3 | C3 | OXT | 118.6° | 120.0° |
| HA31 | CA3 | HA32 | 112.2° | 109.5° |
| O3 | C3 | OXT | 122.8° | 120.0° |
| C3 | OXT | HXT | 109.5° | 117.0° |
| CG2 | CB2 | HB1 | 114.7° | 120.0° |
| CB2 | CG2 | CD1 | 123.3° | 120.2° |
| CB2 | CG2 | CD2 | 121.9° | 120.1° |
| CD1 | CG2 | CD2 | 114.8° | 119.7° |
| CG2 | CD1 | CE1 | 122.3° | 119.9° |
| CG2 | CD1 | HD1 | 118.8° | 120.1° |
| CG2 | CD2 | CE2 | 123.2° | 119.8° |
| CG2 | CD2 | HD2 | 118.4° | 120.1° |
| CE1 | CD1 | HD1 | 118.9° | 120.0° |
| CD1 | CE1 | CZ | 122.3° | 120.1° |
| CD1 | CE1 | HE1 | 118.9° | 119.9° |
| CZ | CE1 | HE1 | 118.8° | 119.9° |
| CE1 | CZ | OH | 122.0° | 119.9° |
| CE1 | CZ | CE2 | 116.0° | 120.3° |
| OH | CZ | CE2 | 122.0° | 119.9° |
| CZ | OH | HH | 109.5° | 114.0° |
| CZ | CE2 | CD2 | 121.4° | 120.2° |
| CZ | CE2 | HE2 | 119.3° | 119.9° |
| CD2 | CE2 | HE2 | 119.3° | 120.0° |
| CE2 | CD2 | HD2 | 118.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OE1 | CD3 | OE2 | CG1 | 179.4° | 179.7° |
| OE1 | CD3 | OE2 | HE21 | 0.0° | 0.0° |
| OE1 | CD3 | CG1 | CB1 | 65.3° | 0.1° |
| OE1 | CD3 | CG1 | HG11 | 54.7° | 120.0° |
| OE1 | CD3 | CG1 | HG12 | 174.7° | 119.9° |
| OE2 | CD3 | CG1 | CB1 | 115.3° | 179.7° |
| OE2 | CD3 | CG1 | HG11 | 124.7° | 60.3° |
| OE2 | CD3 | CG1 | HG12 | 4.7° | 59.7° |
| CG1 | CD3 | OE2 | HE21 | 179.3° | 179.7° |
| CD3 | CG1 | CB1 | HG11 | 120.0° | 119.9° |
| CD3 | CG1 | CB1 | HG12 | 120.0° | 120.0° |
| CD3 | CG1 | HG11 | HG12 | 116.7° | 120.0° |
| CD3 | CG1 | CB1 | CA1 | 92.8° | 180.0° |
| CD3 | CG1 | CB1 | HB11 | 147.2° | 60.0° |
| CD3 | CG1 | CB1 | HB12 | 27.2° | 60.0° |
| CB1 | CG1 | HG11 | HG12 | 116.7° | 120.0° |
| CG1 | CB1 | CA1 | HB11 | 120.0° | 120.0° |
| CG1 | CB1 | CA1 | HB12 | 120.0° | 120.0° |
| CG1 | CB1 | HB11 | HB12 | 116.9° | 120.0° |
| CG1 | CB1 | CA1 | N1 | 74.6° | 5.1° |
| CG1 | CB1 | CA1 | C1 | 105.5° | 175.0° |
| HG11 | CG1 | CB1 | CA1 | 27.2° | 60.0° |
| HG11 | CG1 | CB1 | HB11 | 92.7° | 179.9° |
| HG11 | CG1 | CB1 | HB12 | 147.2° | 60.0° |
| HG12 | CG1 | CB1 | CA1 | 147.2° | 60.0° |
| HG12 | CG1 | CB1 | HB11 | 27.3° | 60.0° |
| HG12 | CG1 | CB1 | HB12 | 92.8° | 180.0° |
| CA1 | CB1 | HB11 | HB12 | 116.8° | 120.0° |
| CB1 | CA1 | N1 | C1 | 179.8° | 180.0° |
| CB1 | CA1 | N1 | H | 179.8° | 175.0° |
| CB1 | CA1 | C1 | N2 | 0.1° | 174.8° |
| CB1 | CA1 | C1 | N3 | 179.5° | 5.0° |
| HB11 | CB1 | CA1 | N1 | 165.4° | 114.9° |
| HB11 | CB1 | CA1 | C1 | 14.5° | 65.0° |
| HB12 | CB1 | CA1 | N1 | 45.4° | 125.1° |
| HB12 | CB1 | CA1 | C1 | 134.5° | 54.9° |
| N1 | CA1 | C1 | N2 | 179.7° | 5.2° |
| N1 | CA1 | C1 | N3 | 0.3° | 175.0° |
| C1 | CA1 | N1 | H | 0.0° | 5.1° |
| CA1 | C1 | N2 | N3 | 179.5° | 179.8° |
| CA1 | C1 | N2 | CA2 | 180.0° | 180.0° |
| CA1 | C1 | N3 | C2 | 179.8° | 179.8° |
| CA1 | C1 | N3 | CA3 | 1.4° | 0.1° |
| C1 | N2 | CA2 | C2 | 0.1° | 0.1° |
| C1 | N2 | CA2 | CB2 | 179.7° | 180.0° |
| N2 | C1 | N3 | C2 | 0.8° | 0.4° |
| N2 | C1 | N3 | CA3 | 179.2° | 179.7° |
| N3 | C1 | N2 | CA2 | 0.4° | 0.2° |
| C1 | N3 | C2 | CA2 | 0.8° | 0.4° |
| C1 | N3 | C2 | O2 | 180.0° | 179.9° |
| C1 | N3 | C2 | CA3 | 178.7° | 179.9° |
| C1 | N3 | CA3 | C3 | 73.1° | 84.6° |
| C1 | N3 | CA3 | HA31 | 166.9° | 155.5° |
| C1 | N3 | CA3 | HA32 | 46.9° | 35.4° |
| N2 | CA2 | C2 | CB2 | 179.5° | 179.9° |
| N2 | CA2 | C2 | O2 | 179.8° | 180.0° |
| N2 | CA2 | C2 | N3 | 0.5° | 0.3° |
| N2 | CA2 | CB2 | CG2 | 174.3° | 172.1° |
| N2 | CA2 | CB2 | HB1 | 5.6° | 7.9° |
| CA2 | C2 | O2 | N3 | 179.1° | 179.6° |
| CA2 | C2 | N3 | CA3 | 179.4° | 179.7° |
| C2 | CA2 | CB2 | CG2 | 6.2° | 8.0° |
| C2 | CA2 | CB2 | HB1 | 173.9° | 172.0° |
| CB2 | CA2 | C2 | O2 | 0.7° | 0.1° |
| CB2 | CA2 | C2 | N3 | 179.9° | 179.8° |
| CA2 | CB2 | CG2 | HB1 | 180.0° | 180.0° |
| CA2 | CB2 | CG2 | CD1 | 131.9° | 143.8° |
| CA2 | CB2 | CG2 | CD2 | 47.2° | 36.5° |
| O2 | C2 | N3 | CA3 | 1.3° | 0.1° |
| C2 | N3 | CA3 | C3 | 105.1° | 95.3° |
| C2 | N3 | CA3 | HA31 | 14.8° | 24.7° |
| C2 | N3 | CA3 | HA32 | 134.9° | 144.7° |
| N3 | CA3 | C3 | HA31 | 120.0° | 119.9° |
| N3 | CA3 | C3 | HA32 | 120.0° | 120.0° |
| N3 | CA3 | HA31 | HA32 | 116.4° | 120.0° |
| N3 | CA3 | C3 | O3 | 170.2° | 0.0° |
| N3 | CA3 | C3 | OXT | 9.8° | 180.0° |
| C3 | CA3 | HA31 | HA32 | 116.4° | 120.1° |
| CA3 | C3 | O3 | OXT | 180.0° | 180.0° |
| CA3 | C3 | OXT | HXT | 180.0° | 180.0° |
| HA31 | CA3 | C3 | O3 | 69.8° | 120.0° |
| HA31 | CA3 | C3 | OXT | 110.2° | 60.1° |
| HA32 | CA3 | C3 | O3 | 50.2° | 119.9° |
| HA32 | CA3 | C3 | OXT | 129.8° | 60.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| CB2 | CG2 | CD1 | CD2 | 179.2° | 179.7° |
| CB2 | CG2 | CD1 | CE1 | 179.5° | 180.0° |
| CB2 | CG2 | CD1 | HD1 | 0.5° | 0.0° |
| CB2 | CG2 | CD2 | CE2 | 179.5° | 179.7° |
| CB2 | CG2 | CD2 | HD2 | 0.5° | 0.1° |
| HB1 | CB2 | CG2 | CD1 | 48.1° | 36.2° |
| HB1 | CB2 | CG2 | CD2 | 132.8° | 143.5° |
| CG2 | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CG2 | CD1 | CE1 | CZ | 0.4° | 0.0° |
| CG2 | CD1 | CE1 | HE1 | 179.7° | 179.9° |
| CD1 | CG2 | CD2 | CE2 | 0.3° | 0.7° |
| CD1 | CG2 | CD2 | HD2 | 179.7° | 179.7° |
| CD2 | CG2 | CD1 | CE1 | 0.4° | 0.3° |
| CD2 | CG2 | CD1 | HD1 | 179.6° | 179.7° |
| CG2 | CD2 | CE2 | CZ | 0.2° | 0.7° |
| CG2 | CD2 | CE2 | HD2 | 180.0° | 179.6° |
| CG2 | CD2 | CE2 | HE2 | 179.7° | 179.7° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | OH | 179.9° | 179.9° |
| CD1 | CE1 | CZ | CE2 | 0.2° | 0.0° |
| HD1 | CD1 | CE1 | CZ | 179.6° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.3° | 0.1° |
| CE1 | CZ | OH | CE2 | 179.8° | 179.9° |
| CE1 | CZ | OH | HH | 180.0° | 90.0° |
| CE1 | CZ | CE2 | CD2 | 0.2° | 0.4° |
| CE1 | CZ | CE2 | HE2 | 179.8° | 180.0° |
| HE1 | CE1 | CZ | OH | 0.1° | 0.0° |
| HE1 | CE1 | CZ | CE2 | 179.8° | 179.9° |
| OH | CZ | CE2 | CD2 | 180.0° | 179.7° |
| OH | CZ | CE2 | HE2 | 0.0° | 0.1° |
| CE2 | CZ | OH | HH | 0.2° | 90.1° |
| CZ | CE2 | CD2 | HE2 | 180.0° | 179.6° |
| CZ | CE2 | CD2 | HD2 | 179.8° | 179.7° |
| HE2 | CE2 | CD2 | HD2 | 0.3° | 0.1° |
