IEK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | doub | 1.21Å | 1.25Å | |
| CB | CG | sing | 1.51Å | 1.54Å | |
| CB | CA | sing | 1.53Å | 1.55Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| C | CA | sing | 1.51Å | 1.55Å | |
| CD2 | CG | doub | 1.38Å | 1.41Å | Aromatic |
| CD2 | CE2 | sing | 1.38Å | 1.40Å | Aromatic |
| CG | CD1 | sing | 1.38Å | 1.41Å | Aromatic |
| CA | N | sing | 1.46Å | 1.48Å | |
| CE2 | CZ | doub | 1.38Å | 1.40Å | Aromatic |
| CD1 | CE1 | doub | 1.38Å | 1.40Å | Aromatic |
| N | CAL | sing | 1.35Å | 1.35Å | |
| CZ | CE1 | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | OAQ | doub | 1.22Å | 1.23Å | |
| CAL | C7 | sing | 1.48Å | 1.40Å | |
| N8 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| N8 | C8A | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| N1 | C8A | sing | 1.35Å | 1.35Å | |
| N1 | C2 | doub | 1.31Å | 1.35Å | |
| C8A | C4A | sing | 1.42Å | 1.41Å | Aromatic |
| N2 | C2 | sing | 1.37Å | 1.33Å | |
| C6 | N5 | sing | 1.32Å | 1.40Å | Aromatic |
| C2 | N3 | sing | 1.36Å | 1.40Å | |
| C4A | N5 | doub | 1.33Å | 1.34Å | Aromatic |
| C4A | C4 | sing | 1.48Å | 1.40Å | |
| N3 | C4 | sing | 1.35Å | 1.40Å | |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| O | H2 | sing | 0.97Å | 0.95Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| CD1 | H4 | sing | 1.08Å | 1.08Å | |
| CE1 | H5 | sing | 1.08Å | 1.08Å | |
| CZ | H6 | sing | 1.08Å | 1.08Å | |
| CE2 | H7 | sing | 1.08Å | 1.08Å | |
| CD2 | H8 | sing | 1.08Å | 1.08Å | |
| CB | H9 | sing | 1.09Å | 1.10Å | |
| CB | H10 | sing | 1.09Å | 1.10Å | |
| CA | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OXT | C | O | 124.5° | 120.0° |
| OXT | C | CA | 118.1° | 120.0° |
| CG | CB | CA | 110.6° | 109.4° |
| CB | CG | CD2 | 120.4° | 120.0° |
| CB | CG | CD1 | 120.0° | 120.0° |
| CG | CB | H9 | 109.2° | 109.5° |
| CG | CB | H10 | 109.2° | 109.5° |
| CB | CA | C | 113.4° | 109.4° |
| CB | CA | N | 110.5° | 109.5° |
| CA | CB | H9 | 109.2° | 109.5° |
| CA | CB | H10 | 109.2° | 109.5° |
| CB | CA | H11 | 107.6° | 109.5° |
| O | C | CA | 117.3° | 120.0° |
| C | O | H2 | 109.5° | 117.0° |
| C | CA | N | 109.2° | 109.5° |
| C | CA | H11 | 107.6° | 109.4° |
| CG | CD2 | CE2 | 120.1° | 120.0° |
| CD2 | CG | CD1 | 119.6° | 120.0° |
| CG | CD2 | H8 | 119.9° | 120.0° |
| CD2 | CE2 | CZ | 119.7° | 120.0° |
| CD2 | CE2 | H7 | 120.1° | 120.0° |
| CE2 | CD2 | H8 | 119.9° | 120.1° |
| CG | CD1 | CE1 | 120.5° | 120.0° |
| CG | CD1 | H4 | 119.7° | 120.0° |
| CA | N | CAL | 122.4° | 120.0° |
| CA | N | H1 | 118.8° | 120.0° |
| N | CA | H11 | 108.4° | 109.5° |
| CE2 | CZ | CE1 | 120.8° | 120.0° |
| CE2 | CZ | H6 | 119.6° | 120.0° |
| CZ | CE2 | H7 | 120.2° | 119.9° |
| CD1 | CE1 | CZ | 119.2° | 120.0° |
| CE1 | CD1 | H4 | 119.7° | 120.0° |
| CD1 | CE1 | H5 | 120.4° | 120.0° |
| N | CAL | OAQ | 123.3° | 120.0° |
| N | CAL | C7 | 115.3° | 120.0° |
| CAL | N | H1 | 118.8° | 120.0° |
| CZ | CE1 | H5 | 120.4° | 120.0° |
| CE1 | CZ | H6 | 119.6° | 120.0° |
| OAQ | CAL | C7 | 121.1° | 120.0° |
| CAL | C7 | N8 | 121.7° | 119.7° |
| CAL | C7 | C6 | 119.1° | 119.7° |
| C7 | N8 | C8A | 121.9° | 119.6° |
| N8 | C7 | C6 | 119.1° | 120.5° |
| N8 | C8A | N1 | 120.2° | 121.4° |
| N8 | C8A | C4A | 119.6° | 119.5° |
| C7 | C6 | N5 | 119.2° | 120.4° |
| C7 | C6 | H3 | 120.4° | 119.8° |
| C8A | N1 | C2 | 121.4° | 121.8° |
| N1 | C8A | C4A | 120.2° | 119.2° |
| N1 | C2 | N2 | 120.6° | 118.4° |
| N1 | C2 | N3 | 120.5° | 123.2° |
| C8A | C4A | N5 | 119.9° | 120.3° |
| C8A | C4A | C4 | 119.5° | 118.0° |
| N2 | C2 | N3 | 118.8° | 118.4° |
| C2 | N2 | H12 | 120.0° | 120.0° |
| C2 | N2 | H13 | 120.0° | 120.0° |
| C6 | N5 | C4A | 120.2° | 119.8° |
| N5 | C6 | H3 | 120.4° | 119.8° |
| C2 | N3 | C4 | 119.3° | 120.5° |
| C2 | N3 | H14 | 120.3° | 119.8° |
| N5 | C4A | C4 | 120.6° | 121.7° |
| C4A | C4 | N3 | 119.0° | 117.5° |
| C4A | C4 | O4 | 122.0° | 121.2° |
| N3 | C4 | O4 | 119.0° | 121.3° |
| C4 | N3 | H14 | 120.3° | 119.8° |
| H9 | CB | H10 | 109.5° | 109.5° |
| H12 | N2 | H13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | CA | CB | 49.3° | 120.0° |
| OXT | C | O | CA | 176.6° | 179.9° |
| OXT | C | CA | N | 173.0° | 0.0° |
| OXT | C | O | H2 | 0.0° | 0.0° |
| OXT | C | CA | H11 | 69.6° | 120.0° |
| CG | CB | CA | H9 | 120.2° | 120.0° |
| CG | CB | CA | H10 | 120.2° | 120.0° |
| CG | CB | CA | C | 170.2° | 175.0° |
| CB | CG | CD2 | CD1 | 179.6° | 179.4° |
| CB | CG | CD2 | CE2 | 180.0° | 179.9° |
| CG | CB | CA | N | 66.9° | 65.0° |
| CB | CG | CD1 | CE1 | 180.0° | 180.0° |
| CB | CG | CD1 | H4 | 0.0° | 0.3° |
| CB | CG | CD2 | H8 | 0.0° | 0.6° |
| CG | CB | H9 | H10 | 119.5° | 120.0° |
| CG | CB | CA | H11 | 51.4° | 55.1° |
| CB | CA | C | O | 133.9° | 60.0° |
| CB | CA | C | N | 123.7° | 120.0° |
| CB | CA | C | H11 | 118.9° | 120.0° |
| CA | CB | CG | CD2 | 89.9° | 90.0° |
| CA | CB | CG | CD1 | 90.5° | 90.6° |
| CB | CA | N | H11 | 117.7° | 120.0° |
| CB | CA | N | CAL | 117.4° | 155.0° |
| CB | CA | N | H1 | 62.6° | 25.3° |
| CA | CB | H9 | H10 | 119.5° | 120.0° |
| O | C | CA | N | 10.2° | 180.0° |
| O | C | CA | H11 | 107.3° | 60.0° |
| C | CA | N | H11 | 116.9° | 120.0° |
| C | CA | N | CAL | 117.3° | 85.0° |
| C | CA | N | H1 | 62.8° | 94.7° |
| CA | C | O | H2 | 176.7° | 180.0° |
| C | CA | CB | H9 | 50.0° | 55.0° |
| C | CA | CB | H10 | 69.7° | 65.0° |
| CG | CD2 | CE2 | H8 | 180.0° | 179.5° |
| CG | CD2 | CE2 | CZ | 0.4° | 0.2° |
| CD2 | CG | CD1 | CE1 | 0.4° | 0.6° |
| CD2 | CG | CD1 | H4 | 179.6° | 179.7° |
| CG | CD2 | CE2 | H7 | 179.6° | 179.7° |
| CD2 | CG | CB | H9 | 30.3° | 150.0° |
| CD2 | CG | CB | H10 | 149.9° | 30.0° |
| CE2 | CD2 | CG | CD1 | 0.4° | 0.5° |
| CD2 | CE2 | CZ | H7 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.5° | 0.0° |
| CD2 | CE2 | CZ | H6 | 179.5° | 180.0° |
| CG | CD1 | CE1 | H4 | 180.0° | 179.7° |
| CG | CD1 | CE1 | CZ | 0.4° | 0.3° |
| CG | CD1 | CE1 | H5 | 179.6° | 179.7° |
| CD1 | CG | CD2 | H8 | 179.6° | 180.0° |
| CD1 | CG | CB | H9 | 149.3° | 29.4° |
| CD1 | CG | CB | H10 | 29.7° | 149.4° |
| CA | N | CAL | H1 | 180.0° | 179.7° |
| CA | N | CAL | OAQ | 3.3° | 0.3° |
| CA | N | CAL | C7 | 176.8° | 179.7° |
| N | CA | CB | H9 | 173.0° | 175.1° |
| N | CA | CB | H10 | 53.3° | 55.0° |
| CE2 | CZ | CE1 | CD1 | 0.5° | 0.0° |
| CE2 | CZ | CE1 | H6 | 180.0° | 180.0° |
| CE2 | CZ | CE1 | H5 | 179.5° | 179.9° |
| CZ | CE2 | CD2 | H8 | 179.5° | 179.7° |
| CD1 | CE1 | CZ | H5 | 180.0° | 179.9° |
| CD1 | CE1 | CZ | H6 | 179.5° | 180.0° |
| N | CAL | OAQ | C7 | 173.2° | 179.9° |
| N | CAL | C7 | N8 | 22.7° | 0.0° |
| N | CAL | C7 | C6 | 155.1° | 180.0° |
| CAL | N | CA | H11 | 0.3° | 35.0° |
| CZ | CE1 | CD1 | H4 | 179.6° | 180.0° |
| CE1 | CZ | CE2 | H7 | 179.5° | 180.0° |
| OAQ | CAL | C7 | N8 | 163.6° | 179.9° |
| OAQ | CAL | C7 | C6 | 18.6° | 0.0° |
| OAQ | CAL | N | H1 | 176.7° | 180.0° |
| CAL | C7 | N8 | C6 | 177.8° | 180.0° |
| CAL | C7 | N8 | C8A | 178.8° | 180.0° |
| CAL | C7 | C6 | N5 | 178.8° | 180.0° |
| C7 | CAL | N | H1 | 3.2° | 0.1° |
| CAL | C7 | C6 | H3 | 1.2° | 0.3° |
| C7 | N8 | C8A | N1 | 179.3° | 180.0° |
| C7 | N8 | C8A | C4A | 0.7° | 0.0° |
| N8 | C7 | C6 | N5 | 1.0° | 0.0° |
| N8 | C7 | C6 | H3 | 179.0° | 179.7° |
| C8A | N8 | C7 | C6 | 1.1° | 0.0° |
| N8 | C8A | N1 | C4A | 180.0° | 180.0° |
| N8 | C8A | N1 | C2 | 179.6° | 179.9° |
| N8 | C8A | C4A | N5 | 0.1° | 0.1° |
| N8 | C8A | C4A | C4 | 179.4° | 180.0° |
| C7 | C6 | N5 | H3 | 180.0° | 179.7° |
| C7 | C6 | N5 | C4A | 0.5° | 0.1° |
| C8A | N1 | C2 | N2 | 179.7° | 180.0° |
| C8A | N1 | C2 | N3 | 0.1° | 0.1° |
| N1 | C8A | C4A | N5 | 179.9° | 180.0° |
| N1 | C8A | C4A | C4 | 0.6° | 0.0° |
| C2 | N1 | C8A | C4A | 0.4° | 0.1° |
| N1 | C2 | N2 | N3 | 179.9° | 179.9° |
| N1 | C2 | N3 | C4 | 0.1° | 0.1° |
| N1 | C2 | N2 | H12 | 0.0° | 180.0° |
| N1 | C2 | N2 | H13 | 180.0° | 0.1° |
| N1 | C2 | N3 | H14 | 179.9° | 180.0° |
| C8A | C4A | N5 | C6 | 0.1° | 0.1° |
| C8A | C4A | N5 | C4 | 179.5° | 180.0° |
| C8A | C4A | C4 | N3 | 0.5° | 0.0° |
| C8A | C4A | C4 | O4 | 179.6° | 180.0° |
| N2 | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | N2 | H12 | H13 | 180.0° | 180.0° |
| N2 | C2 | N3 | H14 | 0.3° | 0.1° |
| C6 | N5 | C4A | C4 | 179.5° | 180.0° |
| C2 | N3 | C4 | C4A | 0.3° | 0.0° |
| C2 | N3 | C4 | H14 | 180.0° | 179.9° |
| C2 | N3 | C4 | O4 | 179.8° | 180.0° |
| N3 | C2 | N2 | H12 | 179.9° | 0.1° |
| N3 | C2 | N2 | H13 | 0.1° | 180.0° |
| N5 | C4A | C4 | N3 | 179.9° | 180.0° |
| N5 | C4A | C4 | O4 | 0.0° | 0.0° |
| C4A | N5 | C6 | H3 | 179.5° | 179.7° |
| C4A | C4 | N3 | O4 | 179.9° | 180.0° |
| C4A | C4 | N3 | H14 | 179.7° | 180.0° |
| O4 | C4 | N3 | H14 | 0.2° | 0.1° |
| H1 | N | CA | H11 | 179.7° | 145.3° |
| H4 | CD1 | CE1 | H5 | 0.4° | 0.0° |
| H5 | CE1 | CZ | H6 | 0.5° | 0.0° |
| H6 | CZ | CE2 | H7 | 0.5° | 0.0° |
| H7 | CE2 | CD2 | H8 | 0.5° | 0.3° |
| H9 | CB | CA | H11 | 68.8° | 64.9° |
| H10 | CB | CA | H11 | 171.5° | 175.0° |
