NRQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C3 | sing | 1.34Å | 1.32Å | |
| CE | SD | sing | 1.81Å | 1.79Å | |
| SD | CG1 | sing | 1.81Å | 1.85Å | |
| CG1 | CB1 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | doub | 1.21Å | 1.22Å | |
| C3 | CA3 | sing | 1.51Å | 1.51Å | |
| O2 | C2 | doub | 1.22Å | 1.24Å | |
| C2 | CA2 | sing | 1.47Å | 1.48Å | |
| C2 | N3 | sing | 1.35Å | 1.42Å | |
| CA2 | CB2 | doub | 1.38Å | 1.36Å | |
| CA2 | N2 | sing | 1.35Å | 1.39Å | |
| CB2 | CG2 | sing | 1.46Å | 1.37Å | |
| CD2 | CG2 | doub | 1.40Å | 1.43Å | Aromatic |
| CD2 | CE2 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | C1 | sing | 1.38Å | 1.44Å | |
| N3 | CA3 | sing | 1.47Å | 1.44Å | |
| CG2 | CD1 | sing | 1.40Å | 1.42Å | Aromatic |
| CE2 | CZ | doub | 1.39Å | 1.46Å | Aromatic |
| N2 | C1 | doub | 1.31Å | 1.34Å | |
| C1 | CA1 | sing | 1.47Å | 1.50Å | |
| CZ | OH | sing | 1.36Å | 1.26Å | |
| CZ | CE1 | sing | 1.39Å | 1.46Å | Aromatic |
| CA1 | CB1 | sing | 1.51Å | 1.55Å | |
| CA1 | N1 | doub | 1.29Å | 1.27Å | |
| CD1 | CE1 | doub | 1.37Å | 1.37Å | Aromatic |
| N1 | H | sing | 0.97Å | 1.00Å | |
| CE | HE1A | sing | 1.09Å | 1.10Å | |
| CE | HE2A | sing | 1.09Å | 1.10Å | |
| CE | HE3 | sing | 1.09Å | 1.10Å | |
| CG1 | HG11 | sing | 1.09Å | 1.10Å | |
| CG1 | HG12 | sing | 1.09Å | 1.10Å | |
| CB1 | HB11 | sing | 1.09Å | 1.10Å | |
| CB1 | HB12 | sing | 1.09Å | 1.10Å | |
| OH | HOH | sing | 0.97Å | 0.95Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CB2 | HB2 | sing | 1.08Å | 1.08Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OXT | C3 | O3 | 122.5° | 120.0° |
| OXT | C3 | CA3 | 116.4° | 120.0° |
| C3 | OXT | HXT | 109.5° | 117.0° |
| CE | SD | CG1 | 107.3° | 103.0° |
| SD | CE | HE1A | 109.5° | 109.5° |
| SD | CE | HE2A | 109.4° | 109.4° |
| SD | CE | HE3 | 109.5° | 109.5° |
| SD | CG1 | CB1 | 116.3° | 109.5° |
| SD | CG1 | HG11 | 107.3° | 109.4° |
| SD | CG1 | HG12 | 105.7° | 109.5° |
| CG1 | CB1 | CA1 | 101.7° | 109.5° |
| CB1 | CG1 | HG11 | 107.2° | 109.5° |
| CB1 | CG1 | HG12 | 105.7° | 109.5° |
| CG1 | CB1 | HB11 | 112.1° | 109.4° |
| CG1 | CB1 | HB12 | 113.8° | 109.5° |
| O3 | C3 | CA3 | 121.1° | 120.0° |
| C3 | CA3 | N3 | 117.0° | 109.4° |
| C3 | CA3 | HA31 | 107.0° | 109.5° |
| C3 | CA3 | HA32 | 105.3° | 109.5° |
| O2 | C2 | CA2 | 129.5° | 127.2° |
| O2 | C2 | N3 | 125.0° | 127.3° |
| CA2 | C2 | N3 | 105.5° | 105.5° |
| C2 | CA2 | CB2 | 118.8° | 126.9° |
| C2 | CA2 | N2 | 109.3° | 106.2° |
| C2 | N3 | C1 | 105.3° | 108.0° |
| C2 | N3 | CA3 | 121.5° | 126.0° |
| CB2 | CA2 | N2 | 131.5° | 126.9° |
| CA2 | CB2 | CG2 | 132.8° | 120.0° |
| CA2 | CB2 | HB2 | 113.6° | 120.0° |
| CA2 | N2 | C1 | 106.8° | 109.6° |
| CB2 | CG2 | CD2 | 122.6° | 120.1° |
| CB2 | CG2 | CD1 | 119.1° | 120.2° |
| CG2 | CB2 | HB2 | 113.6° | 120.0° |
| CG2 | CD2 | CE2 | 121.1° | 119.9° |
| CD2 | CG2 | CD1 | 118.2° | 119.7° |
| CG2 | CD2 | HD2 | 119.4° | 120.1° |
| CD2 | CE2 | CZ | 122.7° | 120.1° |
| CE2 | CD2 | HD2 | 119.5° | 120.1° |
| CD2 | CE2 | HE2 | 118.6° | 120.0° |
| C1 | N3 | CA3 | 132.1° | 126.0° |
| N3 | C1 | N2 | 113.1° | 110.8° |
| N3 | C1 | CA1 | 123.7° | 124.6° |
| N3 | CA3 | HA31 | 107.1° | 109.5° |
| N3 | CA3 | HA32 | 105.4° | 109.4° |
| CG2 | CD1 | CE1 | 120.4° | 119.9° |
| CG2 | CD1 | HD1 | 119.8° | 120.0° |
| CE2 | CZ | OH | 122.1° | 119.8° |
| CE2 | CZ | CE1 | 114.2° | 120.3° |
| CZ | CE2 | HE2 | 118.7° | 119.9° |
| N2 | C1 | CA1 | 123.2° | 124.6° |
| C1 | CA1 | CB1 | 123.1° | 120.0° |
| C1 | CA1 | N1 | 127.5° | 120.0° |
| OH | CZ | CE1 | 123.7° | 119.9° |
| CZ | OH | HOH | 109.5° | 114.0° |
| CZ | CE1 | CD1 | 123.1° | 120.1° |
| CZ | CE1 | HE1 | 118.4° | 119.9° |
| CB1 | CA1 | N1 | 109.4° | 120.0° |
| CA1 | CB1 | HB11 | 112.1° | 109.4° |
| CA1 | CB1 | HB12 | 113.7° | 109.5° |
| CA1 | N1 | H | 106.5° | 119.9° |
| CD1 | CE1 | HE1 | 118.5° | 120.0° |
| CE1 | CD1 | HD1 | 119.8° | 120.1° |
| HE1A | CE | HE2A | 109.5° | 109.5° |
| HE1A | CE | HE3 | 109.5° | 109.5° |
| HE2A | CE | HE3 | 109.5° | 109.5° |
| HG11 | CG1 | HG12 | 115.0° | 109.5° |
| HB11 | CB1 | HB12 | 103.7° | 109.5° |
| HA31 | CA3 | HA32 | 115.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C3 | O3 | CA3 | 178.2° | 179.9° |
| OXT | C3 | CA3 | N3 | 18.4° | 180.0° |
| OXT | C3 | CA3 | HA31 | 138.4° | 60.0° |
| OXT | C3 | CA3 | HA32 | 98.2° | 60.1° |
| CE | SD | CG1 | CB1 | 113.4° | 180.0° |
| SD | CE | HE1A | HE2A | 120.0° | 120.0° |
| SD | CE | HE1A | HE3 | 120.0° | 120.0° |
| SD | CE | HE2A | HE3 | 120.0° | 120.0° |
| CE | SD | CG1 | HG11 | 6.6° | 60.0° |
| CE | SD | CG1 | HG12 | 129.7° | 60.0° |
| SD | CG1 | CB1 | HG11 | 120.0° | 120.0° |
| SD | CG1 | CB1 | HG12 | 116.9° | 120.0° |
| SD | CG1 | CB1 | CA1 | 172.9° | 180.0° |
| CG1 | SD | CE | HE1A | 79.3° | 60.0° |
| CG1 | SD | CE | HE2A | 160.7° | 60.0° |
| CG1 | SD | CE | HE3 | 40.7° | 180.0° |
| SD | CG1 | HG11 | HG12 | 117.2° | 120.0° |
| SD | CG1 | CB1 | HB11 | 67.1° | 60.0° |
| SD | CG1 | CB1 | HB12 | 50.2° | 60.0° |
| CG1 | CB1 | CA1 | C1 | 107.3° | 174.0° |
| CG1 | CB1 | CA1 | HB11 | 120.0° | 119.9° |
| CG1 | CB1 | CA1 | HB12 | 122.7° | 120.0° |
| CG1 | CB1 | CA1 | N1 | 71.7° | 6.1° |
| CB1 | CG1 | HG11 | HG12 | 117.2° | 120.0° |
| CG1 | CB1 | HB11 | HB12 | 123.1° | 120.0° |
| O3 | C3 | CA3 | N3 | 163.3° | 0.1° |
| O3 | C3 | CA3 | HA31 | 43.3° | 119.9° |
| O3 | C3 | CA3 | HA32 | 80.1° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.1° |
| C3 | CA3 | N3 | C2 | 120.0° | 92.8° |
| C3 | CA3 | N3 | C1 | 74.2° | 87.7° |
| C3 | CA3 | N3 | HA31 | 120.0° | 120.1° |
| C3 | CA3 | N3 | HA32 | 116.5° | 120.0° |
| C3 | CA3 | HA31 | HA32 | 116.9° | 120.1° |
| CA3 | C3 | OXT | HXT | 178.3° | 180.0° |
| O2 | C2 | CA2 | N3 | 178.1° | 179.8° |
| O2 | C2 | CA2 | CB2 | 2.6° | 0.1° |
| O2 | C2 | CA2 | N2 | 176.3° | 180.0° |
| O2 | C2 | N3 | C1 | 176.7° | 179.8° |
| O2 | C2 | N3 | CA3 | 7.5° | 0.3° |
| C2 | CA2 | CB2 | N2 | 172.1° | 180.0° |
| C2 | CA2 | CB2 | CG2 | 175.8° | 175.0° |
| CA2 | C2 | N3 | C1 | 1.5° | 0.4° |
| CA2 | C2 | N3 | CA3 | 170.7° | 180.0° |
| C2 | CA2 | N2 | C1 | 1.3° | 0.0° |
| C2 | CA2 | CB2 | HB2 | 4.2° | 5.0° |
| N3 | C2 | CA2 | CB2 | 175.5° | 179.7° |
| N3 | C2 | CA2 | N2 | 1.8° | 0.2° |
| C2 | N3 | C1 | CA3 | 167.5° | 179.6° |
| C2 | N3 | C1 | N2 | 0.9° | 0.4° |
| C2 | N3 | C1 | CA1 | 178.4° | 179.9° |
| C2 | N3 | CA3 | HA31 | 120.0° | 147.2° |
| C2 | N3 | CA3 | HA32 | 3.4° | 27.2° |
| CA2 | CB2 | CG2 | HB2 | 180.0° | 180.0° |
| CA2 | CB2 | CG2 | CD2 | 177.5° | 3.1° |
| CA2 | CB2 | CG2 | CD1 | 5.9° | 176.9° |
| CB2 | CA2 | N2 | C1 | 173.9° | 180.0° |
| N2 | CA2 | CB2 | CG2 | 3.7° | 5.0° |
| CA2 | N2 | C1 | N3 | 0.3° | 0.3° |
| CA2 | N2 | C1 | CA1 | 179.5° | 180.0° |
| N2 | CA2 | CB2 | HB2 | 176.3° | 175.0° |
| CB2 | CG2 | CD2 | CD1 | 176.7° | 180.0° |
| CB2 | CG2 | CD2 | CE2 | 178.7° | 179.9° |
| CB2 | CG2 | CD1 | CE1 | 176.6° | 180.0° |
| CB2 | CG2 | CD2 | HD2 | 1.2° | 0.3° |
| CB2 | CG2 | CD1 | HD1 | 3.4° | 0.1° |
| CG2 | CD2 | CE2 | HD2 | 180.0° | 179.7° |
| CG2 | CD2 | CE2 | CZ | 0.9° | 0.1° |
| CD2 | CG2 | CD1 | CE1 | 6.6° | 0.0° |
| CG2 | CD2 | CE2 | HE2 | 179.1° | 180.0° |
| CD2 | CG2 | CD1 | HD1 | 173.4° | 179.9° |
| CD2 | CG2 | CB2 | HB2 | 2.5° | 176.9° |
| CE2 | CD2 | CG2 | CD1 | 4.6° | 0.0° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | OH | 178.5° | 179.9° |
| CD2 | CE2 | CZ | CE1 | 0.9° | 0.0° |
| N3 | C1 | N2 | CA1 | 179.3° | 179.7° |
| N3 | C1 | CA1 | CB1 | 176.4° | 6.6° |
| N3 | C1 | CA1 | N1 | 2.4° | 173.5° |
| C1 | N3 | CA3 | HA31 | 45.8° | 32.3° |
| C1 | N3 | CA3 | HA32 | 169.3° | 152.3° |
| CA3 | N3 | C1 | N2 | 168.4° | 180.0° |
| CA3 | N3 | C1 | CA1 | 10.9° | 0.3° |
| N3 | CA3 | HA31 | HA32 | 117.0° | 119.9° |
| CG2 | CD1 | CE1 | CZ | 5.0° | 0.1° |
| CG2 | CD1 | CE1 | HD1 | 180.0° | 179.9° |
| CD1 | CG2 | CD2 | HD2 | 175.4° | 179.7° |
| CG2 | CD1 | CE1 | HE1 | 175.0° | 179.9° |
| CD1 | CG2 | CB2 | HB2 | 174.1° | 3.1° |
| CE2 | CZ | OH | CE1 | 179.4° | 179.9° |
| CE2 | CZ | CE1 | CD1 | 1.2° | 0.0° |
| CE2 | CZ | OH | HOH | 83.7° | 90.1° |
| CZ | CE2 | CD2 | HD2 | 179.2° | 179.7° |
| CE2 | CZ | CE1 | HE1 | 178.9° | 180.0° |
| N2 | C1 | CA1 | CB1 | 4.4° | 173.7° |
| N2 | C1 | CA1 | N1 | 176.8° | 6.2° |
| C1 | CA1 | CB1 | N1 | 179.0° | 179.9° |
| C1 | CA1 | N1 | H | 0.7° | 5.2° |
| C1 | CA1 | CB1 | HB11 | 12.6° | 54.0° |
| C1 | CA1 | CB1 | HB12 | 129.9° | 66.0° |
| OH | CZ | CE1 | CD1 | 179.4° | 180.0° |
| OH | CZ | CE2 | HE2 | 1.5° | 0.1° |
| OH | CZ | CE1 | HE1 | 0.6° | 0.0° |
| CZ | CE1 | CD1 | HE1 | 180.0° | 180.0° |
| CE1 | CZ | OH | HOH | 95.7° | 90.0° |
| CE1 | CZ | CE2 | HE2 | 179.1° | 180.0° |
| CZ | CE1 | CD1 | HD1 | 175.0° | 180.0° |
| CB1 | CA1 | N1 | H | 179.7° | 174.9° |
| CA1 | CB1 | CG1 | HG11 | 52.9° | 60.0° |
| CA1 | CB1 | CG1 | HG12 | 70.2° | 60.0° |
| CA1 | CB1 | HB11 | HB12 | 123.1° | 120.0° |
| N1 | CA1 | CB1 | HB11 | 168.4° | 126.0° |
| N1 | CA1 | CB1 | HB12 | 51.1° | 113.9° |
| HE1A | CE | HE2A | HE3 | 120.0° | 120.0° |
| HG11 | CG1 | CB1 | HB11 | 172.9° | 180.0° |
| HG11 | CG1 | CB1 | HB12 | 69.8° | 60.0° |
| HG12 | CG1 | CB1 | HB11 | 49.8° | 60.0° |
| HG12 | CG1 | CB1 | HB12 | 167.1° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.9° | 0.3° |
| HE1 | CE1 | CD1 | HD1 | 5.0° | 0.0° |
