IEY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA1 | CB1 | doub | 1.35Å | 1.36Å | |
| CA1 | C1 | sing | 1.47Å | 1.48Å | |
| CA1 | HA1 | sing | 1.08Å | 1.08Å | |
| CB1 | CG1 | sing | 1.47Å | 1.47Å | |
| CB1 | HB1 | sing | 1.08Å | 1.08Å | |
| CG1 | CD3 | doub | 1.37Å | 1.37Å | Aromatic |
| CG1 | N21 | sing | 1.36Å | 1.32Å | Aromatic |
| C1 | N2 | doub | 1.30Å | 1.31Å | |
| C1 | N3 | sing | 1.38Å | 1.39Å | |
| N2 | CA2 | sing | 1.47Å | 1.36Å | |
| N3 | C2 | sing | 1.35Å | 1.36Å | |
| N3 | CA3 | sing | 1.47Å | 1.49Å | |
| C2 | O2 | doub | 1.21Å | 1.22Å | |
| C2 | CA2 | sing | 1.52Å | 1.47Å | |
| CA2 | CB2 | sing | 1.53Å | 1.39Å | |
| CA3 | C3 | sing | 1.51Å | 1.49Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| CB2 | CG2 | sing | 1.51Å | 1.47Å | |
| CB2 | HB21 | sing | 1.09Å | 1.10Å | |
| CB2 | HB22 | sing | 1.09Å | 1.10Å | |
| CG2 | CD1 | doub | 1.38Å | 1.43Å | Aromatic |
| CG2 | CD2 | sing | 1.38Å | 1.44Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| CD2 | CE2 | doub | 1.38Å | 1.41Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CE1 | CZ | doub | 1.39Å | 1.41Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CE2 | CZ | sing | 1.39Å | 1.42Å | Aromatic |
| CE2 | HE2 | sing | 1.08Å | 1.08Å | |
| CZ | OH | sing | 1.36Å | 1.36Å | |
| OH | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | doub | 1.21Å | 1.24Å | |
| C3 | OXT | sing | 1.34Å | 22.90Å | |
| CD3 | NE | sing | 1.36Å | 1.37Å | Aromatic |
| CD3 | HD3 | sing | 1.08Å | 1.08Å | |
| NE | C22 | sing | 1.36Å | 1.35Å | Aromatic |
| NE | HNE | sing | 0.97Å | 1.00Å | |
| N21 | C22 | doub | 1.30Å | 1.33Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å | |
| CA2 | HA20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CB1 | CA1 | C1 | 122.1° | 120.0° |
| CB1 | CA1 | HA1 | 119.0° | 120.0° |
| CA1 | CB1 | CG1 | 119.2° | 120.0° |
| CA1 | CB1 | HB1 | 120.4° | 120.0° |
| C1 | CA1 | HA1 | 118.9° | 120.0° |
| CA1 | C1 | N2 | 125.0° | 123.7° |
| CA1 | C1 | N3 | 124.3° | 123.7° |
| CG1 | CB1 | HB1 | 120.4° | 120.0° |
| CB1 | CG1 | CD3 | 125.7° | 126.3° |
| CB1 | CG1 | N21 | 126.2° | 126.2° |
| CD3 | CG1 | N21 | 108.1° | 107.5° |
| CG1 | CD3 | NE | 107.0° | 106.7° |
| CG1 | CD3 | HD3 | 126.5° | 126.6° |
| CG1 | N21 | C22 | 109.3° | 109.1° |
| N2 | C1 | N3 | 110.8° | 112.6° |
| C1 | N2 | CA2 | 109.2° | 107.5° |
| C1 | N3 | C2 | 107.9° | 110.6° |
| C1 | N3 | CA3 | 124.8° | 124.7° |
| N2 | CA2 | C2 | 106.7° | 104.1° |
| N2 | CA2 | CB2 | 127.9° | 110.5° |
| N2 | CA2 | HA20 | 91.2° | 110.6° |
| C2 | N3 | CA3 | 127.4° | 124.7° |
| N3 | C2 | O2 | 127.8° | 127.4° |
| N3 | C2 | CA2 | 105.4° | 105.2° |
| N3 | CA3 | C3 | 118.4° | 109.5° |
| N3 | CA3 | HA31 | 107.2° | 109.5° |
| N3 | CA3 | HA32 | 107.2° | 109.5° |
| O2 | C2 | CA2 | 126.7° | 127.4° |
| C2 | CA2 | CB2 | 125.3° | 110.4° |
| C2 | CA2 | HA20 | 91.1° | 110.7° |
| CA2 | CB2 | CG2 | 133.2° | 109.5° |
| CA2 | CB2 | HB21 | 103.2° | 109.5° |
| CA2 | CB2 | HB22 | 103.3° | 109.5° |
| CB2 | CA2 | HA20 | 91.2° | 110.5° |
| C3 | CA3 | HA31 | 107.2° | 109.5° |
| C3 | CA3 | HA32 | 107.2° | 109.5° |
| CA3 | C3 | O3 | 120.5° | 120.0° |
| CA3 | C3 | OXT | 115.7° | 120.0° |
| HA31 | CA3 | HA32 | 109.5° | 109.4° |
| CG2 | CB2 | HB21 | 103.3° | 109.5° |
| CG2 | CB2 | HB22 | 103.3° | 109.5° |
| CB2 | CG2 | CD1 | 118.3° | 119.9° |
| CB2 | CG2 | CD2 | 122.0° | 119.9° |
| HB21 | CB2 | HB22 | 109.5° | 109.4° |
| CD1 | CG2 | CD2 | 119.7° | 120.1° |
| CG2 | CD1 | CE1 | 120.1° | 120.1° |
| CG2 | CD1 | HD1 | 119.9° | 120.0° |
| CG2 | CD2 | CE2 | 119.5° | 120.0° |
| CG2 | CD2 | HD2 | 120.3° | 119.9° |
| CE1 | CD1 | HD1 | 119.9° | 120.0° |
| CD1 | CE1 | CZ | 120.4° | 119.9° |
| CD1 | CE1 | HE1 | 119.8° | 120.0° |
| CE2 | CD2 | HD2 | 120.3° | 120.0° |
| CD2 | CE2 | CZ | 119.8° | 120.0° |
| CD2 | CE2 | HE2 | 120.1° | 120.0° |
| CZ | CE1 | HE1 | 119.8° | 120.0° |
| CE1 | CZ | CE2 | 120.6° | 119.9° |
| CE1 | CZ | OH | 119.1° | 120.0° |
| CZ | CE2 | HE2 | 120.1° | 120.0° |
| CE2 | CZ | OH | 120.3° | 120.1° |
| CZ | OH | HO1 | 109.5° | 114.0° |
| O3 | C3 | OXT | 111.5° | 120.0° |
| C3 | OXT | HXT | 90.0° | 117.0° |
| NE | CD3 | HD3 | 126.5° | 126.7° |
| CD3 | NE | C22 | 107.3° | 107.6° |
| CD3 | NE | HNE | 126.3° | 126.2° |
| C22 | NE | HNE | 126.4° | 126.2° |
| NE | C22 | N21 | 108.4° | 109.1° |
| NE | C22 | H22 | 125.8° | 125.5° |
| N21 | C22 | H22 | 125.8° | 125.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CB1 | CA1 | C1 | HA1 | 180.0° | 179.7° |
| CA1 | CB1 | CG1 | HB1 | 180.0° | 180.0° |
| CA1 | CB1 | CG1 | CD3 | 168.9° | 180.0° |
| CA1 | CB1 | CG1 | N21 | 10.5° | 0.3° |
| CB1 | CA1 | C1 | N2 | 0.3° | 0.0° |
| CB1 | CA1 | C1 | N3 | 179.0° | 179.7° |
| C1 | CA1 | CB1 | CG1 | 177.0° | 180.0° |
| C1 | CA1 | CB1 | HB1 | 3.0° | 0.0° |
| CA1 | C1 | N2 | N3 | 178.8° | 179.7° |
| CA1 | C1 | N2 | CA2 | 179.0° | 180.0° |
| CA1 | C1 | N3 | C2 | 177.3° | 180.0° |
| CA1 | C1 | N3 | CA3 | 2.8° | 0.0° |
| HA1 | CA1 | CB1 | CG1 | 3.0° | 0.3° |
| HA1 | CA1 | CB1 | HB1 | 177.0° | 179.7° |
| HA1 | CA1 | C1 | N2 | 179.7° | 179.7° |
| HA1 | CA1 | C1 | N3 | 1.0° | 0.0° |
| CB1 | CG1 | CD3 | N21 | 179.5° | 179.8° |
| CB1 | CG1 | CD3 | NE | 179.6° | 180.0° |
| CB1 | CG1 | CD3 | HD3 | 0.4° | 0.0° |
| CB1 | CG1 | N21 | C22 | 179.6° | 179.8° |
| HB1 | CB1 | CG1 | CD3 | 11.2° | 0.0° |
| HB1 | CB1 | CG1 | N21 | 169.5° | 179.7° |
| CG1 | CD3 | NE | HD3 | 180.0° | 180.0° |
| CG1 | CD3 | NE | C22 | 0.1° | 0.0° |
| CG1 | CD3 | NE | HNE | 179.9° | 179.9° |
| CD3 | CG1 | N21 | C22 | 0.1° | 0.4° |
| N21 | CG1 | CD3 | NE | 0.1° | 0.3° |
| N21 | CG1 | CD3 | HD3 | 179.9° | 179.8° |
| CG1 | N21 | C22 | NE | 0.1° | 0.4° |
| CG1 | N21 | C22 | H22 | 179.9° | 179.8° |
| N2 | C1 | N3 | C2 | 1.6° | 0.3° |
| N2 | C1 | N3 | CA3 | 178.4° | 179.8° |
| C1 | N2 | CA2 | C2 | 1.7° | 0.2° |
| C1 | N2 | CA2 | CB2 | 174.3° | 118.7° |
| C1 | N2 | CA2 | HA20 | 93.2° | 118.7° |
| N3 | C1 | N2 | CA2 | 0.2° | 0.3° |
| C1 | N3 | C2 | CA3 | 180.0° | 180.0° |
| C1 | N3 | C2 | O2 | 179.7° | 180.0° |
| C1 | N3 | C2 | CA2 | 2.5° | 0.1° |
| C1 | N3 | CA3 | C3 | 117.6° | 90.0° |
| C1 | N3 | CA3 | HA31 | 121.2° | 150.0° |
| C1 | N3 | CA3 | HA32 | 3.7° | 30.0° |
| N2 | CA2 | C2 | N3 | 2.6° | 0.0° |
| N2 | CA2 | C2 | O2 | 179.5° | 179.9° |
| N2 | CA2 | C2 | CB2 | 176.1° | 118.6° |
| N2 | CA2 | C2 | HA20 | 91.6° | 118.8° |
| N2 | CA2 | CB2 | HA20 | 92.5° | 122.7° |
| N2 | CA2 | CB2 | CG2 | 0.1° | 66.4° |
| N2 | CA2 | CB2 | HB21 | 122.8° | 53.6° |
| N2 | CA2 | CB2 | HB22 | 123.1° | 173.5° |
| N3 | C2 | O2 | CA2 | 177.4° | 179.9° |
| N3 | C2 | CA2 | CB2 | 173.5° | 118.6° |
| C2 | N3 | CA3 | C3 | 62.5° | 90.0° |
| C2 | N3 | CA3 | HA31 | 58.8° | 30.1° |
| C2 | N3 | CA3 | HA32 | 176.3° | 150.0° |
| N3 | C2 | CA2 | HA20 | 94.2° | 118.7° |
| CA3 | N3 | C2 | O2 | 0.4° | 0.0° |
| CA3 | N3 | C2 | CA2 | 177.5° | 179.9° |
| N3 | CA3 | C3 | HA31 | 121.3° | 120.1° |
| N3 | CA3 | C3 | HA32 | 121.3° | 120.0° |
| N3 | CA3 | HA31 | HA32 | 116.0° | 120.0° |
| N3 | CA3 | C3 | O3 | 143.6° | 0.0° |
| N3 | CA3 | C3 | OXT | 77.3° | 180.0° |
| O2 | C2 | CA2 | CB2 | 4.4° | 61.3° |
| O2 | C2 | CA2 | HA20 | 87.9° | 61.4° |
| C2 | CA2 | CB2 | HA20 | 92.3° | 122.7° |
| C2 | CA2 | CB2 | CG2 | 175.3° | 179.0° |
| C2 | CA2 | CB2 | HB21 | 52.4° | 61.0° |
| C2 | CA2 | CB2 | HB22 | 61.7° | 59.0° |
| CA2 | CB2 | CG2 | HB21 | 122.9° | 120.0° |
| CA2 | CB2 | CG2 | HB22 | 123.0° | 120.1° |
| CA2 | CB2 | HB21 | HB22 | 109.4° | 120.0° |
| CA2 | CB2 | CG2 | CD1 | 175.6° | 89.9° |
| CA2 | CB2 | CG2 | CD2 | 2.8° | 90.3° |
| C3 | CA3 | HA31 | HA32 | 115.9° | 120.0° |
| CA3 | C3 | O3 | OXT | 140.7° | 179.9° |
| CA3 | C3 | OXT | HXT | 90.0° | 180.0° |
| HA31 | CA3 | C3 | O3 | 22.3° | 120.0° |
| HA31 | CA3 | C3 | OXT | 161.4° | 59.9° |
| HA32 | CA3 | C3 | O3 | 95.1° | 120.0° |
| HA32 | CA3 | C3 | OXT | 44.0° | 60.0° |
| CG2 | CB2 | HB21 | HB22 | 109.5° | 120.0° |
| CB2 | CG2 | CD1 | CD2 | 178.4° | 179.8° |
| CB2 | CG2 | CD1 | CE1 | 178.4° | 180.0° |
| CB2 | CG2 | CD1 | HD1 | 1.7° | 0.1° |
| CB2 | CG2 | CD2 | CE2 | 178.3° | 180.0° |
| CB2 | CG2 | CD2 | HD2 | 1.7° | 0.1° |
| CG2 | CB2 | CA2 | HA20 | 92.4° | 56.3° |
| HB21 | CB2 | CG2 | CD1 | 52.6° | 30.1° |
| HB21 | CB2 | CG2 | CD2 | 125.7° | 149.7° |
| HB21 | CB2 | CA2 | HA20 | 144.6° | 176.3° |
| HB22 | CB2 | CG2 | CD1 | 61.5° | 150.0° |
| HB22 | CB2 | CG2 | CD2 | 120.2° | 29.8° |
| HB22 | CB2 | CA2 | HA20 | 30.6° | 63.8° |
| CG2 | CD1 | CE1 | HD1 | 180.0° | 180.0° |
| CD1 | CG2 | CD2 | CE2 | 0.0° | 0.2° |
| CD1 | CG2 | CD2 | HD2 | 180.0° | 179.8° |
| CG2 | CD1 | CE1 | CZ | 0.2° | 0.1° |
| CG2 | CD1 | CE1 | HE1 | 179.8° | 180.0° |
| CD2 | CG2 | CD1 | CE1 | 0.0° | 0.2° |
| CD2 | CG2 | CD1 | HD1 | 180.0° | 179.8° |
| CG2 | CD2 | CE2 | HD2 | 180.0° | 179.9° |
| CG2 | CD2 | CE2 | CZ | 0.2° | 0.1° |
| CG2 | CD2 | CE2 | HE2 | 179.9° | 179.9° |
| CD1 | CE1 | CZ | HE1 | 180.0° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.4° | 0.3° |
| CD1 | CE1 | CZ | OH | 179.8° | 180.0° |
| HD1 | CD1 | CE1 | CZ | 179.8° | 180.0° |
| HD1 | CD1 | CE1 | HE1 | 0.2° | 0.0° |
| CD2 | CE2 | CZ | CE1 | 0.4° | 0.4° |
| CD2 | CE2 | CZ | HE2 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | OH | 179.9° | 180.0° |
| HD2 | CD2 | CE2 | CZ | 179.8° | 180.0° |
| HD2 | CD2 | CE2 | HE2 | 0.1° | 0.0° |
| CE1 | CZ | CE2 | OH | 179.7° | 179.7° |
| CE1 | CZ | CE2 | HE2 | 179.6° | 179.7° |
| CE1 | CZ | OH | HO1 | 180.0° | 90.0° |
| HE1 | CE1 | CZ | CE2 | 179.6° | 179.7° |
| HE1 | CE1 | CZ | OH | 0.2° | 0.0° |
| CE2 | CZ | OH | HO1 | 0.3° | 89.7° |
| HE2 | CE2 | CZ | OH | 0.1° | 0.0° |
| O3 | C3 | OXT | HXT | 90.0° | 0.0° |
| CD3 | NE | C22 | HNE | 180.0° | 180.0° |
| CD3 | NE | C22 | N21 | 0.0° | 0.2° |
| CD3 | NE | C22 | H22 | 180.0° | 180.0° |
| HD3 | CD3 | NE | C22 | 179.9° | 180.0° |
| HD3 | CD3 | NE | HNE | 0.1° | 0.0° |
| NE | C22 | N21 | H22 | 180.0° | 179.8° |
| HNE | NE | C22 | N21 | 180.0° | 179.8° |
| HNE | NE | C22 | H22 | 0.0° | 0.0° |
