XXY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CG1 | CB1 | sing | 1.53Å | 1.50Å | |
| OG1 | CB1 | sing | 1.43Å | 1.41Å | |
| CB1 | CA1 | sing | 1.53Å | 1.53Å | |
| N1 | CA1 | sing | 1.47Å | 1.43Å | |
| CA1 | C1 | sing | 1.51Å | 1.52Å | |
| N2 | C1 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | CA2 | sing | 1.34Å | 1.39Å | Aromatic |
| C1 | N3 | sing | 1.36Å | 1.34Å | Aromatic |
| N3 | CA3 | sing | 1.47Å | 1.42Å | |
| N3 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| CA2 | CB2 | sing | 1.51Å | 1.48Å | |
| CA2 | C2 | doub | 1.35Å | 1.37Å | Aromatic |
| CA3 | C3 | sing | 1.51Å | 1.53Å | |
| CB2 | CG2 | sing | 1.51Å | 1.45Å | |
| O3 | C3 | doub | 1.21Å | 1.33Å | |
| C2 | O2 | sing | 1.36Å | 1.39Å | |
| CD2 | CG2 | doub | 1.35Å | 1.35Å | Aromatic |
| CD2 | NE2 | sing | 1.34Å | 1.40Å | Aromatic |
| CG2 | ND1 | sing | 1.37Å | 1.35Å | Aromatic |
| C3 | OXT | sing | 1.34Å | 1.21Å | |
| NE2 | CE1 | doub | 1.31Å | 1.27Å | Aromatic |
| ND1 | CE1 | sing | 1.35Å | 1.32Å | Aromatic |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| CB1 | HB1 | sing | 1.09Å | 1.10Å | |
| CG1 | HG11 | sing | 1.09Å | 1.10Å | |
| CG1 | HG12 | sing | 1.09Å | 1.10Å | |
| CG1 | HG13 | sing | 1.09Å | 1.10Å | |
| OG1 | HOG1 | sing | 0.97Å | 0.95Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CB2 | HB21 | sing | 1.09Å | 1.10Å | |
| CB2 | HB22 | sing | 1.09Å | 1.10Å | |
| ND1 | HND1 | sing | 0.97Å | 1.00Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CG1 | CB1 | OG1 | 108.4° | 109.5° |
| CG1 | CB1 | CA1 | 108.0° | 109.5° |
| CG1 | CB1 | HB1 | 111.1° | 109.5° |
| CB1 | CG1 | HG11 | 109.5° | 109.5° |
| CB1 | CG1 | HG12 | 109.5° | 109.5° |
| CB1 | CG1 | HG13 | 109.4° | 109.4° |
| OG1 | CB1 | CA1 | 109.4° | 109.5° |
| OG1 | CB1 | HB1 | 109.7° | 109.5° |
| CB1 | OG1 | HOG1 | 109.5° | 114.0° |
| CB1 | CA1 | N1 | 117.4° | 109.5° |
| CB1 | CA1 | C1 | 109.3° | 109.5° |
| CB1 | CA1 | HA1 | 103.2° | 109.5° |
| CA1 | CB1 | HB1 | 110.1° | 109.5° |
| N1 | CA1 | C1 | 107.0° | 109.5° |
| N1 | CA1 | HA1 | 105.7° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.4° | 111.0° |
| CA1 | C1 | N2 | 128.1° | 125.7° |
| CA1 | C1 | N3 | 117.7° | 125.7° |
| C1 | CA1 | HA1 | 114.4° | 109.5° |
| C1 | N2 | CA2 | 102.5° | 109.4° |
| N2 | C1 | N3 | 114.2° | 108.6° |
| N2 | CA2 | CB2 | 119.6° | 126.0° |
| N2 | CA2 | C2 | 112.2° | 108.1° |
| C1 | N3 | CA3 | 134.2° | 126.5° |
| C1 | N3 | C2 | 106.9° | 107.1° |
| CA3 | N3 | C2 | 119.0° | 126.4° |
| N3 | CA3 | C3 | 123.9° | 109.5° |
| N3 | CA3 | HA31 | 104.9° | 109.4° |
| N3 | CA3 | HA32 | 101.6° | 109.5° |
| N3 | C2 | CA2 | 104.2° | 106.8° |
| N3 | C2 | O2 | 123.4° | 126.6° |
| CB2 | CA2 | C2 | 128.1° | 125.9° |
| CA2 | CB2 | CG2 | 121.1° | 109.5° |
| CA2 | CB2 | HB21 | 105.7° | 109.5° |
| CA2 | CB2 | HB22 | 103.0° | 109.5° |
| CA2 | C2 | O2 | 132.4° | 126.6° |
| CA3 | C3 | O3 | 112.4° | 120.0° |
| CA3 | C3 | OXT | 122.4° | 120.0° |
| C3 | CA3 | HA31 | 104.9° | 109.5° |
| C3 | CA3 | HA32 | 101.5° | 109.5° |
| CB2 | CG2 | CD2 | 123.7° | 126.6° |
| CB2 | CG2 | ND1 | 128.5° | 126.6° |
| CG2 | CB2 | HB21 | 105.8° | 109.5° |
| CG2 | CB2 | HB22 | 103.0° | 109.5° |
| O3 | C3 | OXT | 125.1° | 120.0° |
| CG2 | CD2 | NE2 | 102.9° | 108.0° |
| CD2 | CG2 | ND1 | 107.8° | 106.8° |
| CG2 | CD2 | HD2 | 128.5° | 126.0° |
| CD2 | NE2 | CE1 | 112.8° | 109.2° |
| NE2 | CD2 | HD2 | 128.5° | 126.0° |
| CG2 | ND1 | CE1 | 110.5° | 107.2° |
| CG2 | ND1 | HND1 | 124.7° | 126.4° |
| C3 | OXT | HXT | 109.5° | 117.0° |
| NE2 | CE1 | ND1 | 106.0° | 108.7° |
| NE2 | CE1 | HE1 | 127.0° | 125.6° |
| CE1 | ND1 | HND1 | 124.8° | 126.4° |
| ND1 | CE1 | HE1 | 127.0° | 125.6° |
| H | N1 | H2 | 109.5° | 111.0° |
| HG11 | CG1 | HG12 | 109.4° | 109.5° |
| HG11 | CG1 | HG13 | 109.5° | 109.4° |
| HG12 | CG1 | HG13 | 109.5° | 109.5° |
| HA31 | CA3 | HA32 | 121.6° | 109.5° |
| HB21 | CB2 | HB22 | 119.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CG1 | CB1 | OG1 | CA1 | 117.6° | 120.0° |
| CG1 | CB1 | OG1 | HB1 | 121.5° | 120.0° |
| CG1 | CB1 | CA1 | HB1 | 121.5° | 120.0° |
| CG1 | CB1 | CA1 | N1 | 55.1° | 55.0° |
| CG1 | CB1 | CA1 | C1 | 177.1° | 175.0° |
| CG1 | CB1 | CA1 | HA1 | 60.8° | 65.0° |
| CB1 | CG1 | HG11 | HG12 | 120.0° | 120.1° |
| CB1 | CG1 | HG11 | HG13 | 120.0° | 120.0° |
| CB1 | CG1 | HG12 | HG13 | 120.0° | 120.0° |
| CG1 | CB1 | OG1 | HOG1 | 26.1° | 60.0° |
| OG1 | CB1 | CA1 | HB1 | 120.7° | 120.0° |
| OG1 | CB1 | CA1 | N1 | 62.8° | 65.0° |
| OG1 | CB1 | CA1 | C1 | 59.2° | 55.0° |
| OG1 | CB1 | CA1 | HA1 | 178.6° | 175.0° |
| OG1 | CB1 | CG1 | HG11 | 47.7° | 60.0° |
| OG1 | CB1 | CG1 | HG12 | 167.6° | 60.0° |
| OG1 | CB1 | CG1 | HG13 | 72.3° | 180.0° |
| CB1 | CA1 | N1 | C1 | 123.2° | 120.0° |
| CB1 | CA1 | N1 | HA1 | 114.5° | 120.0° |
| CB1 | CA1 | C1 | HA1 | 115.2° | 120.0° |
| CB1 | CA1 | C1 | N2 | 29.4° | 75.3° |
| CB1 | CA1 | C1 | N3 | 150.5° | 105.0° |
| CB1 | CA1 | N1 | H | 31.0° | 60.0° |
| CB1 | CA1 | N1 | H2 | 151.0° | 64.0° |
| CA1 | CB1 | CG1 | HG11 | 166.2° | 59.9° |
| CA1 | CB1 | CG1 | HG12 | 73.8° | 180.0° |
| CA1 | CB1 | CG1 | HG13 | 46.2° | 60.0° |
| CA1 | CB1 | OG1 | HOG1 | 143.7° | 60.0° |
| N1 | CA1 | C1 | HA1 | 116.8° | 120.0° |
| N1 | CA1 | C1 | N2 | 98.6° | 44.7° |
| N1 | CA1 | C1 | N3 | 81.4° | 135.0° |
| CA1 | N1 | H | H2 | 120.0° | 123.9° |
| N1 | CA1 | CB1 | HB1 | 176.5° | 175.0° |
| CA1 | C1 | N2 | N3 | 179.9° | 179.7° |
| CA1 | C1 | N2 | CA2 | 179.8° | 179.8° |
| CA1 | C1 | N3 | CA3 | 0.6° | 0.2° |
| CA1 | C1 | N3 | C2 | 180.0° | 179.8° |
| C1 | CA1 | N1 | H | 154.2° | 60.0° |
| C1 | CA1 | N1 | H2 | 85.8° | 176.0° |
| C1 | CA1 | CB1 | HB1 | 61.4° | 65.0° |
| N2 | C1 | N3 | CA3 | 179.4° | 180.0° |
| N2 | C1 | N3 | C2 | 0.0° | 0.0° |
| C1 | N2 | CA2 | CB2 | 179.6° | 180.0° |
| C1 | N2 | CA2 | C2 | 0.2° | 0.0° |
| N2 | C1 | CA1 | HA1 | 144.6° | 164.7° |
| CA2 | N2 | C1 | N3 | 0.1° | 0.0° |
| N2 | CA2 | C2 | N3 | 0.2° | 0.0° |
| N2 | CA2 | CB2 | C2 | 179.3° | 180.0° |
| N2 | CA2 | CB2 | CG2 | 92.3° | 90.0° |
| N2 | CA2 | C2 | O2 | 180.0° | 179.9° |
| N2 | CA2 | CB2 | HB21 | 27.7° | 150.0° |
| N2 | CA2 | CB2 | HB22 | 153.5° | 30.0° |
| C1 | N3 | CA3 | C2 | 179.3° | 180.0° |
| C1 | N3 | C2 | CA2 | 0.2° | 0.0° |
| C1 | N3 | CA3 | C3 | 93.1° | 90.0° |
| C1 | N3 | C2 | O2 | 180.0° | 179.9° |
| N3 | C1 | CA1 | HA1 | 35.3° | 15.0° |
| C1 | N3 | CA3 | HA31 | 146.9° | 150.0° |
| C1 | N3 | CA3 | HA32 | 19.4° | 30.0° |
| CA3 | N3 | C2 | CA2 | 179.7° | 180.0° |
| N3 | CA3 | C3 | HA31 | 120.0° | 120.0° |
| N3 | CA3 | C3 | HA32 | 112.5° | 120.0° |
| N3 | CA3 | C3 | O3 | 22.1° | 0.0° |
| CA3 | N3 | C2 | O2 | 0.5° | 0.1° |
| N3 | CA3 | C3 | OXT | 159.9° | 180.0° |
| N3 | CA3 | HA31 | HA32 | 114.1° | 120.0° |
| N3 | C2 | CA2 | CB2 | 179.5° | 180.0° |
| N3 | C2 | CA2 | O2 | 179.8° | 179.9° |
| C2 | N3 | CA3 | C3 | 87.6° | 90.0° |
| C2 | N3 | CA3 | HA31 | 32.4° | 30.0° |
| C2 | N3 | CA3 | HA32 | 159.9° | 150.0° |
| CA2 | CB2 | CG2 | HB21 | 120.0° | 120.1° |
| CA2 | CB2 | CG2 | HB22 | 114.2° | 120.0° |
| CB2 | CA2 | C2 | O2 | 0.7° | 0.1° |
| CA2 | CB2 | CG2 | CD2 | 5.7° | 85.3° |
| CA2 | CB2 | CG2 | ND1 | 170.9° | 95.0° |
| CA2 | CB2 | HB21 | HB22 | 115.2° | 120.0° |
| C2 | CA2 | CB2 | CG2 | 88.4° | 90.1° |
| C2 | CA2 | CB2 | HB21 | 151.6° | 30.0° |
| C2 | CA2 | CB2 | HB22 | 25.8° | 150.0° |
| CA3 | C3 | O3 | OXT | 177.9° | 180.0° |
| C3 | CA3 | HA31 | HA32 | 114.0° | 120.0° |
| CA3 | C3 | OXT | HXT | 177.7° | 180.0° |
| CB2 | CG2 | CD2 | ND1 | 177.2° | 179.7° |
| CB2 | CG2 | CD2 | NE2 | 178.3° | 179.9° |
| CB2 | CG2 | ND1 | CE1 | 178.2° | 180.0° |
| CG2 | CB2 | HB21 | HB22 | 115.2° | 120.0° |
| CB2 | CG2 | ND1 | HND1 | 1.8° | 0.0° |
| CB2 | CG2 | CD2 | HD2 | 1.8° | 0.0° |
| O3 | C3 | CA3 | HA31 | 142.1° | 120.0° |
| O3 | C3 | CA3 | HA32 | 90.4° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| CG2 | CD2 | NE2 | HD2 | 180.0° | 179.9° |
| CG2 | CD2 | NE2 | CE1 | 0.7° | 0.4° |
| CD2 | CG2 | ND1 | CE1 | 1.2° | 0.3° |
| CD2 | CG2 | CB2 | HB21 | 114.3° | 154.6° |
| CD2 | CG2 | CB2 | HB22 | 119.9° | 34.7° |
| CD2 | CG2 | ND1 | HND1 | 178.8° | 179.8° |
| NE2 | CD2 | CG2 | ND1 | 1.1° | 0.4° |
| CD2 | NE2 | CE1 | ND1 | 0.1° | 0.2° |
| CD2 | NE2 | CE1 | HE1 | 179.9° | 179.8° |
| CG2 | ND1 | CE1 | NE2 | 0.8° | 0.1° |
| CG2 | ND1 | CE1 | HND1 | 180.0° | 180.0° |
| ND1 | CG2 | CB2 | HB21 | 69.1° | 25.0° |
| ND1 | CG2 | CB2 | HB22 | 56.7° | 145.0° |
| CG2 | ND1 | CE1 | HE1 | 179.2° | 180.0° |
| ND1 | CG2 | CD2 | HD2 | 178.9° | 179.7° |
| OXT | C3 | CA3 | HA31 | 39.9° | 60.1° |
| OXT | C3 | CA3 | HA32 | 87.5° | 60.0° |
| NE2 | CE1 | ND1 | HE1 | 180.0° | 179.9° |
| NE2 | CE1 | ND1 | HND1 | 179.2° | 180.0° |
| CE1 | NE2 | CD2 | HD2 | 179.4° | 179.8° |
| HA1 | CA1 | N1 | H | 83.5° | 180.0° |
| HA1 | CA1 | N1 | H2 | 36.6° | 56.1° |
| HA1 | CA1 | CB1 | HB1 | 60.7° | 55.0° |
| HB1 | CB1 | CG1 | HG11 | 72.9° | 179.9° |
| HB1 | CB1 | CG1 | HG12 | 47.0° | 60.0° |
| HB1 | CB1 | CG1 | HG13 | 167.1° | 60.0° |
| HB1 | CB1 | OG1 | HOG1 | 95.3° | 180.0° |
| HG11 | CG1 | HG12 | HG13 | 120.0° | 120.0° |
| HND1 | ND1 | CE1 | HE1 | 0.8° | 0.0° |
