XYG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | CA1 | doub | 1.29Å | 1.33Å | |
| N1 | H | sing | 1.03Å | 1.00Å | |
| CB1 | CA1 | sing | 1.50Å | 1.55Å | |
| CB1 | HB11 | sing | 1.09Å | 1.10Å | |
| CB1 | HB12 | sing | 1.09Å | 1.10Å | |
| CB1 | HB13 | sing | 1.09Å | 1.10Å | |
| CA1 | C1 | sing | 1.47Å | 1.47Å | |
| C1 | N2 | doub | 1.30Å | 1.25Å | |
| C1 | N3 | sing | 1.36Å | 1.44Å | |
| N2 | CA2 | sing | 1.38Å | 1.40Å | |
| OH | CZ | sing | 1.36Å | 1.31Å | |
| OH | HOH | sing | 0.97Å | 0.95Å | |
| CD2 | CG2 | doub | 1.40Å | 1.44Å | Aromatic |
| CD2 | CE2 | sing | 1.39Å | 1.44Å | Aromatic |
| CD2 | HD2 | sing | 1.09Å | 1.08Å | |
| CE2 | CZ | doub | 1.39Å | 1.43Å | Aromatic |
| CE2 | HE2 | sing | 1.09Å | 1.08Å | |
| CZ | CE1 | sing | 1.39Å | 1.47Å | Aromatic |
| CE1 | CD1 | doub | 1.39Å | 1.42Å | Aromatic |
| CE1 | HE1 | sing | 1.09Å | 1.08Å | |
| CD1 | CG2 | sing | 1.41Å | 1.47Å | Aromatic |
| CD1 | HD1 | sing | 1.09Å | 1.08Å | |
| CG2 | CB2 | sing | 1.44Å | 1.47Å | |
| CB2 | CA2 | doub | 1.33Å | 1.35Å | |
| CB2 | HB2 | sing | 1.09Å | 1.08Å | |
| CA2 | C2 | sing | 1.49Å | 1.49Å | |
| C2 | N3 | sing | 1.37Å | 1.39Å | |
| C2 | O2 | doub | 1.22Å | 1.19Å | |
| N3 | CA3 | sing | 1.45Å | 1.51Å | |
| CA3 | C3 | sing | 1.50Å | 1.51Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| C3 | OXT | sing | 1.36Å | 74.16Å | |
| C3 | O3 | doub | 1.22Å | 1.25Å | |
| OXT | HXT | sing | 0.98Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA1 | N1 | H | 105.9° | 110.7° |
| N1 | CA1 | CB1 | 100.4° | 118.7° |
| N1 | CA1 | C1 | 117.2° | 123.0° |
| CA1 | CB1 | HB11 | 109.5° | 111.6° |
| CA1 | CB1 | HB12 | 109.4° | 109.3° |
| CA1 | CB1 | HB13 | 109.5° | 109.3° |
| CB1 | CA1 | C1 | 127.7° | 118.2° |
| HB11 | CB1 | HB12 | 109.5° | 108.9° |
| HB11 | CB1 | HB13 | 109.5° | 108.9° |
| HB12 | CB1 | HB13 | 109.5° | 108.9° |
| CA1 | C1 | N2 | 122.5° | 121.8° |
| CA1 | C1 | N3 | 123.3° | 121.4° |
| N2 | C1 | N3 | 114.2° | 116.8° |
| C1 | N2 | CA2 | 107.3° | 103.5° |
| C1 | N3 | C2 | 106.1° | 107.0° |
| C1 | N3 | CA3 | 129.2° | 128.0° |
| N2 | CA2 | CB2 | 128.0° | 126.7° |
| N2 | CA2 | C2 | 109.0° | 110.2° |
| CZ | OH | HOH | 109.5° | 110.3° |
| OH | CZ | CE2 | 122.3° | 120.0° |
| OH | CZ | CE1 | 121.7° | 120.0° |
| CG2 | CD2 | CE2 | 120.5° | 120.7° |
| CG2 | CD2 | HD2 | 119.8° | 120.2° |
| CD2 | CG2 | CD1 | 117.3° | 118.6° |
| CD2 | CG2 | CB2 | 118.4° | 120.7° |
| CE2 | CD2 | HD2 | 119.8° | 119.1° |
| CD2 | CE2 | CZ | 123.4° | 120.0° |
| CD2 | CE2 | HE2 | 118.3° | 119.7° |
| CZ | CE2 | HE2 | 118.3° | 120.3° |
| CE2 | CZ | CE1 | 116.1° | 120.0° |
| CZ | CE1 | CD1 | 121.5° | 120.0° |
| CZ | CE1 | HE1 | 119.2° | 120.3° |
| CD1 | CE1 | HE1 | 119.3° | 119.7° |
| CE1 | CD1 | CG2 | 121.3° | 120.6° |
| CE1 | CD1 | HD1 | 119.4° | 119.1° |
| CG2 | CD1 | HD1 | 119.4° | 120.2° |
| CD1 | CG2 | CB2 | 124.2° | 120.6° |
| CG2 | CB2 | CA2 | 129.7° | 124.7° |
| CG2 | CB2 | HB2 | 115.2° | 117.7° |
| CA2 | CB2 | HB2 | 115.1° | 117.6° |
| CB2 | CA2 | C2 | 123.0° | 123.1° |
| CA2 | C2 | N3 | 103.3° | 102.5° |
| CA2 | C2 | O2 | 130.5° | 126.7° |
| N3 | C2 | O2 | 126.1° | 130.8° |
| C2 | N3 | CA3 | 124.4° | 124.9° |
| N3 | CA3 | C3 | 119.0° | 108.7° |
| N3 | CA3 | HA31 | 106.4° | 109.0° |
| N3 | CA3 | HA32 | 104.2° | 109.1° |
| C3 | CA3 | HA31 | 106.4° | 109.6° |
| C3 | CA3 | HA32 | 104.2° | 109.9° |
| CA3 | C3 | OXT | 100.3° | 109.9° |
| CA3 | C3 | O3 | 119.8° | 126.4° |
| HA31 | CA3 | HA32 | 117.3° | 110.6° |
| OXT | C3 | O3 | 28.3° | 123.6° |
| C3 | OXT | HXT | 90.0° | 111.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | CA1 | CB1 | C1 | 136.7° | 179.9° |
| N1 | CA1 | CB1 | HB11 | 33.6° | 179.6° |
| N1 | CA1 | CB1 | HB12 | 86.4° | 59.2° |
| N1 | CA1 | CB1 | HB13 | 153.6° | 60.0° |
| N1 | CA1 | C1 | N2 | 141.7° | 89.9° |
| N1 | CA1 | C1 | N3 | 37.9° | 90.2° |
| H | N1 | CA1 | CB1 | 0.0° | 0.1° |
| H | N1 | CA1 | C1 | 142.4° | 180.0° |
| CA1 | CB1 | HB11 | HB12 | 120.0° | 120.7° |
| CA1 | CB1 | HB11 | HB13 | 120.0° | 120.7° |
| CA1 | CB1 | HB12 | HB13 | 120.0° | 119.3° |
| CB1 | CA1 | C1 | N2 | 11.0° | 90.0° |
| CB1 | CA1 | C1 | N3 | 168.7° | 89.9° |
| HB11 | CB1 | HB12 | HB13 | 120.0° | 118.6° |
| HB11 | CB1 | CA1 | C1 | 170.3° | 0.5° |
| HB12 | CB1 | CA1 | C1 | 50.3° | 121.0° |
| HB13 | CB1 | CA1 | C1 | 69.7° | 119.9° |
| CA1 | C1 | N2 | N3 | 179.7° | 180.0° |
| CA1 | C1 | N2 | CA2 | 180.0° | 180.0° |
| CA1 | C1 | N3 | C2 | 179.3° | 180.0° |
| CA1 | C1 | N3 | CA3 | 6.1° | 0.3° |
| C1 | N2 | CA2 | CB2 | 178.6° | 179.9° |
| C1 | N2 | CA2 | C2 | 0.6° | 0.0° |
| N2 | C1 | N3 | C2 | 1.1° | 0.1° |
| N2 | C1 | N3 | CA3 | 173.6° | 179.7° |
| N3 | C1 | N2 | CA2 | 0.3° | 0.1° |
| C1 | N3 | C2 | CA2 | 1.3° | 0.0° |
| C1 | N3 | C2 | CA3 | 175.0° | 179.7° |
| C1 | N3 | C2 | O2 | 179.2° | 180.0° |
| C1 | N3 | CA3 | C3 | 93.5° | 89.1° |
| C1 | N3 | CA3 | HA31 | 146.5° | 30.2° |
| C1 | N3 | CA3 | HA32 | 21.9° | 151.1° |
| N2 | CA2 | CB2 | CG2 | 7.1° | 0.1° |
| N2 | CA2 | CB2 | C2 | 179.1° | 179.9° |
| N2 | CA2 | CB2 | HB2 | 172.9° | 178.4° |
| N2 | CA2 | C2 | N3 | 1.2° | 0.0° |
| N2 | CA2 | C2 | O2 | 179.3° | 180.0° |
| OH | CZ | CE2 | CD2 | 179.9° | 180.0° |
| OH | CZ | CE2 | CE1 | 180.0° | 180.0° |
| OH | CZ | CE2 | HE2 | 0.2° | 0.0° |
| OH | CZ | CE1 | CD1 | 179.8° | 180.0° |
| OH | CZ | CE1 | HE1 | 0.2° | 0.0° |
| HOH | OH | CZ | CE2 | 156.4° | 34.7° |
| HOH | OH | CZ | CE1 | 23.7° | 145.3° |
| CG2 | CD2 | CE2 | HD2 | 180.0° | 180.0° |
| CG2 | CD2 | CE2 | CZ | 0.1° | 0.0° |
| CG2 | CD2 | CE2 | HE2 | 179.9° | 180.0° |
| CD2 | CG2 | CD1 | CE1 | 0.2° | 0.0° |
| CD2 | CG2 | CD1 | CB2 | 179.6° | 180.0° |
| CD2 | CG2 | CD1 | HD1 | 179.7° | 180.0° |
| CD2 | CG2 | CB2 | CA2 | 173.8° | 88.2° |
| CD2 | CG2 | CB2 | HB2 | 6.2° | 90.0° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.1° | 0.0° |
| CE2 | CD2 | CG2 | CD1 | 0.3° | 0.0° |
| CE2 | CD2 | CG2 | CB2 | 180.0° | 180.0° |
| HD2 | CD2 | CE2 | CZ | 179.9° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.1° | 0.0° |
| HD2 | CD2 | CG2 | CD1 | 179.7° | 180.0° |
| HD2 | CD2 | CG2 | CB2 | 0.0° | 0.0° |
| CE2 | CZ | CE1 | CD1 | 0.1° | 0.0° |
| CE2 | CZ | CE1 | HE1 | 179.8° | 180.0° |
| HE2 | CE2 | CZ | CE1 | 179.9° | 180.0° |
| CZ | CE1 | CD1 | HE1 | 180.0° | 180.0° |
| CZ | CE1 | CD1 | CG2 | 0.0° | 0.0° |
| CZ | CE1 | CD1 | HD1 | 180.0° | 180.0° |
| CE1 | CD1 | CG2 | HD1 | 180.0° | 180.0° |
| CE1 | CD1 | CG2 | CB2 | 179.9° | 180.0° |
| HE1 | CE1 | CD1 | CG2 | 180.0° | 180.0° |
| HE1 | CE1 | CD1 | HD1 | 0.0° | 0.1° |
| CD1 | CG2 | CB2 | CA2 | 5.9° | 91.7° |
| CD1 | CG2 | CB2 | HB2 | 174.2° | 90.0° |
| HD1 | CD1 | CG2 | CB2 | 0.1° | 0.0° |
| CG2 | CB2 | CA2 | HB2 | 180.0° | 178.3° |
| CG2 | CB2 | CA2 | C2 | 172.0° | 180.0° |
| CB2 | CA2 | C2 | N3 | 178.1° | 179.9° |
| CB2 | CA2 | C2 | O2 | 1.5° | 0.1° |
| HB2 | CB2 | CA2 | C2 | 8.0° | 1.7° |
| CA2 | C2 | N3 | O2 | 179.6° | 180.0° |
| CA2 | C2 | N3 | CA3 | 173.7° | 179.7° |
| C2 | N3 | CA3 | C3 | 92.7° | 90.5° |
| C2 | N3 | CA3 | HA31 | 27.3° | 150.1° |
| C2 | N3 | CA3 | HA32 | 151.9° | 29.3° |
| O2 | C2 | N3 | CA3 | 5.9° | 0.3° |
| N3 | CA3 | C3 | HA31 | 120.0° | 119.0° |
| N3 | CA3 | C3 | HA32 | 115.4° | 119.3° |
| N3 | CA3 | HA31 | HA32 | 116.1° | 119.9° |
| N3 | CA3 | C3 | OXT | 135.8° | 149.0° |
| N3 | CA3 | C3 | O3 | 157.7° | 31.0° |
| C3 | CA3 | HA31 | HA32 | 116.1° | 121.3° |
| CA3 | C3 | OXT | O3 | 136.8° | 180.0° |
| CA3 | C3 | OXT | HXT | 90.0° | 179.9° |
| HA31 | CA3 | C3 | OXT | 15.8° | 30.0° |
| HA31 | CA3 | C3 | O3 | 37.7° | 150.0° |
| HA32 | CA3 | C3 | OXT | 108.8° | 91.7° |
| HA32 | CA3 | C3 | O3 | 86.8° | 88.3° |
| O3 | C3 | OXT | HXT | 90.0° | 0.0° |
