4M9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.21Å | 1.22Å | |
| C3 | CA3 | sing | 1.51Å | 1.50Å | |
| CA3 | N3 | sing | 1.46Å | 1.45Å | |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| N3 | C2 | sing | 1.35Å | 1.38Å | |
| N3 | C1 | sing | 1.38Å | 1.40Å | |
| C2 | CA2 | sing | 1.47Å | 1.50Å | |
| N1 | CA1 | doub | 1.30Å | 1.32Å | |
| CA1 | C1 | sing | 1.47Å | 1.46Å | |
| CA1 | CB1 | sing | 1.51Å | 1.52Å | |
| C1 | N2 | doub | 1.31Å | 1.30Å | |
| CG | CB1 | sing | 1.53Å | 1.53Å | |
| CG | CD | sing | 1.51Å | 1.50Å | |
| CA2 | N2 | sing | 1.35Å | 1.41Å | |
| CA2 | CB2 | doub | 1.39Å | 1.37Å | |
| N4 | CD | sing | 1.35Å | 1.34Å | |
| CB2 | CG2 | sing | 1.41Å | 1.45Å | |
| CD | O5 | doub | 1.21Å | 1.22Å | |
| CG2 | CD1 | doub | 1.38Å | 1.30Å | Aromatic |
| CG2 | CD2 | sing | 1.48Å | 1.42Å | Aromatic |
| CE3 | CD2 | doub | 1.39Å | 1.38Å | Aromatic |
| CE3 | CZ3 | sing | 1.38Å | 1.39Å | Aromatic |
| CD1 | NE1 | sing | 1.35Å | 1.40Å | Aromatic |
| CD2 | CE2 | sing | 1.40Å | 1.40Å | Aromatic |
| CZ3 | CH2 | doub | 1.39Å | 1.39Å | Aromatic |
| NE1 | CE2 | sing | 1.38Å | 1.36Å | Aromatic |
| CE2 | CZ2 | doub | 1.39Å | 1.40Å | Aromatic |
| CH2 | CZ2 | sing | 1.38Å | 1.38Å | Aromatic |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| N1 | H | sing | 0.97Å | 1.00Å | |
| CB1 | H5 | sing | 1.09Å | 1.10Å | |
| CB1 | H6 | sing | 1.09Å | 1.10Å | |
| CG | H7 | sing | 1.09Å | 1.10Å | |
| CG | H8 | sing | 1.09Å | 1.10Å | |
| CB2 | H9 | sing | 1.08Å | 1.08Å | |
| CD1 | H10 | sing | 1.08Å | 1.08Å | |
| NE1 | H11 | sing | 0.97Å | 1.00Å | |
| CZ2 | H12 | sing | 1.08Å | 1.08Å | |
| CH2 | H13 | sing | 1.08Å | 1.08Å | |
| CZ3 | H14 | sing | 1.08Å | 1.08Å | |
| CE3 | H15 | sing | 1.08Å | 1.08Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C3 | OXT | sing | 1.34Å | 30.94Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | CA3 | 117.1° | 120.0° |
| O3 | C3 | OXT | 86.6° | 120.0° |
| C3 | CA3 | N3 | 121.6° | 109.5° |
| C3 | CA3 | HA31 | 106.3° | 109.5° |
| C3 | CA3 | HA32 | 106.4° | 109.5° |
| CA3 | C3 | OXT | 30.5° | 120.0° |
| CA3 | N3 | C2 | 122.7° | 126.1° |
| CA3 | N3 | C1 | 130.6° | 126.0° |
| N3 | CA3 | HA31 | 106.4° | 109.5° |
| N3 | CA3 | HA32 | 106.3° | 109.4° |
| O2 | C2 | N3 | 125.0° | 127.2° |
| O2 | C2 | CA2 | 130.9° | 127.2° |
| C2 | N3 | C1 | 106.5° | 107.9° |
| N3 | C2 | CA2 | 104.1° | 105.5° |
| N3 | C1 | CA1 | 120.3° | 124.6° |
| N3 | C1 | N2 | 115.6° | 110.8° |
| C2 | CA2 | N2 | 108.6° | 106.3° |
| C2 | CA2 | CB2 | 121.8° | 126.8° |
| N1 | CA1 | C1 | 112.3° | 120.0° |
| N1 | CA1 | CB1 | 119.1° | 120.0° |
| CA1 | N1 | H | 112.0° | 120.0° |
| C1 | CA1 | CB1 | 122.0° | 120.0° |
| CA1 | C1 | N2 | 124.1° | 124.6° |
| CA1 | CB1 | CG | 114.9° | 109.5° |
| CA1 | CB1 | H5 | 108.1° | 109.4° |
| CA1 | CB1 | H6 | 108.1° | 109.4° |
| C1 | N2 | CA2 | 105.2° | 109.5° |
| CB1 | CG | CD | 113.6° | 109.5° |
| CG | CB1 | H5 | 108.1° | 109.5° |
| CG | CB1 | H6 | 108.1° | 109.5° |
| CB1 | CG | H7 | 108.4° | 109.5° |
| CB1 | CG | H8 | 108.5° | 109.5° |
| CG | CD | N4 | 120.0° | 120.0° |
| CG | CD | O5 | 119.9° | 120.0° |
| CD | CG | H7 | 108.4° | 109.5° |
| CD | CG | H8 | 108.4° | 109.5° |
| N2 | CA2 | CB2 | 129.7° | 126.9° |
| CA2 | CB2 | CG2 | 127.4° | 120.0° |
| CA2 | CB2 | H9 | 116.3° | 120.0° |
| N4 | CD | O5 | 120.2° | 120.0° |
| CD | N4 | H16 | 120.0° | 120.1° |
| CD | N4 | H17 | 120.0° | 119.9° |
| CB2 | CG2 | CD1 | 123.9° | 127.0° |
| CB2 | CG2 | CD2 | 128.9° | 126.9° |
| CG2 | CB2 | H9 | 116.3° | 120.0° |
| CD1 | CG2 | CD2 | 106.9° | 106.1° |
| CG2 | CD1 | NE1 | 111.2° | 109.6° |
| CG2 | CD1 | H10 | 124.4° | 125.2° |
| CG2 | CD2 | CE3 | 131.4° | 134.0° |
| CG2 | CD2 | CE2 | 107.5° | 105.8° |
| CD2 | CE3 | CZ3 | 119.7° | 119.7° |
| CE3 | CD2 | CE2 | 121.0° | 120.2° |
| CD2 | CE3 | H15 | 120.1° | 120.1° |
| CE3 | CZ3 | CH2 | 119.8° | 120.3° |
| CE3 | CZ3 | H14 | 120.1° | 119.8° |
| CZ3 | CE3 | H15 | 120.2° | 120.2° |
| CD1 | NE1 | CE2 | 107.0° | 110.8° |
| NE1 | CD1 | H10 | 124.4° | 125.2° |
| CD1 | NE1 | H11 | 126.5° | 124.7° |
| CD2 | CE2 | NE1 | 107.4° | 107.7° |
| CD2 | CE2 | CZ2 | 118.9° | 119.3° |
| CZ3 | CH2 | CZ2 | 120.7° | 120.6° |
| CZ3 | CH2 | H13 | 119.6° | 119.7° |
| CH2 | CZ3 | H14 | 120.1° | 119.9° |
| NE1 | CE2 | CZ2 | 133.7° | 133.0° |
| CE2 | NE1 | H11 | 126.5° | 124.6° |
| CE2 | CZ2 | CH2 | 119.9° | 120.0° |
| CE2 | CZ2 | H12 | 120.0° | 120.0° |
| CH2 | CZ2 | H12 | 120.1° | 120.0° |
| CZ2 | CH2 | H13 | 119.7° | 119.7° |
| HA31 | CA3 | HA32 | 109.5° | 109.4° |
| H5 | CB1 | H6 | 109.5° | 109.5° |
| H7 | CG | H8 | 109.5° | 109.4° |
| H16 | N4 | H17 | 120.0° | 120.0° |
| C3 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | CA3 | OXT | 3.2° | 179.9° |
| O3 | C3 | CA3 | N3 | 174.0° | 0.1° |
| O3 | C3 | CA3 | HA31 | 64.3° | 120.0° |
| O3 | C3 | CA3 | HA32 | 52.3° | 120.0° |
| O3 | C3 | OXT | HXT | 90.0° | 0.1° |
| C3 | CA3 | N3 | HA31 | 121.7° | 120.1° |
| C3 | CA3 | N3 | HA32 | 121.7° | 120.0° |
| C3 | CA3 | N3 | C2 | 87.9° | 89.9° |
| C3 | CA3 | N3 | C1 | 98.0° | 90.0° |
| C3 | CA3 | HA31 | HA32 | 114.6° | 120.0° |
| CA3 | C3 | OXT | HXT | 90.0° | 180.0° |
| CA3 | N3 | C2 | O2 | 3.9° | 0.1° |
| CA3 | N3 | C2 | C1 | 175.3° | 179.9° |
| CA3 | N3 | C2 | CA2 | 176.0° | 179.7° |
| CA3 | N3 | C1 | CA1 | 3.3° | 0.2° |
| CA3 | N3 | C1 | N2 | 175.3° | 179.8° |
| N3 | CA3 | HA31 | HA32 | 114.5° | 120.0° |
| N3 | CA3 | C3 | OXT | 170.8° | 180.0° |
| O2 | C2 | N3 | CA2 | 179.9° | 179.8° |
| O2 | C2 | N3 | C1 | 179.3° | 180.0° |
| O2 | C2 | CA2 | N2 | 179.3° | 180.0° |
| O2 | C2 | CA2 | CB2 | 1.9° | 0.0° |
| C2 | N3 | C1 | CA1 | 178.1° | 179.9° |
| C2 | N3 | C1 | N2 | 0.5° | 0.1° |
| N3 | C2 | CA2 | N2 | 0.6° | 0.2° |
| N3 | C2 | CA2 | CB2 | 178.2° | 179.7° |
| C2 | N3 | CA3 | HA31 | 150.4° | 150.0° |
| C2 | N3 | CA3 | HA32 | 33.8° | 30.1° |
| C1 | N3 | C2 | CA2 | 0.6° | 0.2° |
| N3 | C1 | CA1 | N1 | 66.0° | 0.1° |
| N3 | C1 | CA1 | N2 | 178.5° | 179.9° |
| N3 | C1 | CA1 | CB1 | 142.8° | 180.0° |
| N3 | C1 | N2 | CA2 | 0.1° | 0.0° |
| C1 | N3 | CA3 | HA31 | 23.7° | 30.1° |
| C1 | N3 | CA3 | HA32 | 140.4° | 150.0° |
| C2 | CA2 | N2 | C1 | 0.3° | 0.2° |
| C2 | CA2 | N2 | CB2 | 178.7° | 180.0° |
| C2 | CA2 | CB2 | CG2 | 176.7° | 180.0° |
| C2 | CA2 | CB2 | H9 | 3.3° | 0.0° |
| N1 | CA1 | C1 | CB1 | 151.2° | 180.0° |
| N1 | CA1 | C1 | N2 | 112.5° | 179.9° |
| N1 | CA1 | CB1 | CG | 33.7° | 0.0° |
| N1 | CA1 | CB1 | H5 | 87.1° | 120.0° |
| N1 | CA1 | CB1 | H6 | 154.5° | 120.0° |
| C1 | CA1 | CB1 | CG | 177.0° | 180.0° |
| CA1 | C1 | N2 | CA2 | 178.4° | 179.9° |
| C1 | CA1 | N1 | H | 152.1° | 180.0° |
| C1 | CA1 | CB1 | H5 | 62.2° | 59.9° |
| C1 | CA1 | CB1 | H6 | 56.2° | 60.0° |
| CB1 | CA1 | C1 | N2 | 38.7° | 0.1° |
| CA1 | CB1 | CG | H5 | 120.8° | 120.0° |
| CA1 | CB1 | CG | H6 | 120.8° | 120.0° |
| CA1 | CB1 | CG | CD | 172.2° | 180.0° |
| CB1 | CA1 | N1 | H | 0.0° | 0.0° |
| CA1 | CB1 | H5 | H6 | 117.5° | 119.9° |
| CA1 | CB1 | CG | H7 | 67.2° | 60.0° |
| CA1 | CB1 | CG | H8 | 51.6° | 60.0° |
| C1 | N2 | CA2 | CB2 | 178.4° | 179.8° |
| CB1 | CG | CD | H7 | 120.6° | 120.0° |
| CB1 | CG | CD | H8 | 120.6° | 120.0° |
| CB1 | CG | CD | N4 | 122.7° | 180.0° |
| CB1 | CG | CD | O5 | 58.3° | 0.0° |
| CG | CB1 | H5 | H6 | 117.5° | 120.0° |
| CB1 | CG | H7 | H8 | 118.2° | 120.0° |
| CG | CD | N4 | O5 | 179.0° | 179.9° |
| CD | CG | CB1 | H5 | 51.4° | 60.0° |
| CD | CG | CB1 | H6 | 67.0° | 60.0° |
| CD | CG | H7 | H8 | 118.1° | 120.0° |
| CG | CD | N4 | H16 | 179.0° | 0.0° |
| CG | CD | N4 | H17 | 1.0° | 180.0° |
| N2 | CA2 | CB2 | CG2 | 4.8° | 0.0° |
| N2 | CA2 | CB2 | H9 | 175.2° | 179.9° |
| CA2 | CB2 | CG2 | H9 | 180.0° | 180.0° |
| CA2 | CB2 | CG2 | CD1 | 8.3° | 0.0° |
| CA2 | CB2 | CG2 | CD2 | 164.9° | 179.8° |
| N4 | CD | CG | H7 | 2.1° | 59.9° |
| N4 | CD | CG | H8 | 116.7° | 60.0° |
| CD | N4 | H16 | H17 | 180.0° | 180.0° |
| CB2 | CG2 | CD1 | CD2 | 174.4° | 179.8° |
| CB2 | CG2 | CD2 | CE3 | 5.5° | 0.1° |
| CB2 | CG2 | CD1 | NE1 | 176.6° | 180.0° |
| CB2 | CG2 | CD2 | CE2 | 175.8° | 179.8° |
| CB2 | CG2 | CD1 | H10 | 3.4° | 0.0° |
| O5 | CD | CG | H7 | 178.9° | 120.0° |
| O5 | CD | CG | H8 | 62.3° | 120.1° |
| O5 | CD | N4 | H16 | 0.0° | 179.9° |
| O5 | CD | N4 | H17 | 180.0° | 0.0° |
| CD1 | CG2 | CD2 | CE3 | 179.5° | 179.7° |
| CG2 | CD1 | NE1 | H10 | 180.0° | 180.0° |
| CD1 | CG2 | CD2 | CE2 | 1.8° | 0.4° |
| CG2 | CD1 | NE1 | CE2 | 1.8° | 0.0° |
| CD1 | CG2 | CB2 | H9 | 171.7° | 179.9° |
| CG2 | CD1 | NE1 | H11 | 178.3° | 180.0° |
| CG2 | CD2 | CE3 | CE2 | 178.5° | 179.9° |
| CG2 | CD2 | CE3 | CZ3 | 178.8° | 179.1° |
| CD2 | CG2 | CD1 | NE1 | 2.2° | 0.2° |
| CG2 | CD2 | CE2 | NE1 | 0.7° | 0.4° |
| CG2 | CD2 | CE2 | CZ2 | 177.8° | 179.8° |
| CD2 | CG2 | CB2 | H9 | 15.1° | 0.2° |
| CD2 | CG2 | CD1 | H10 | 177.8° | 179.8° |
| CG2 | CD2 | CE3 | H15 | 1.2° | 0.1° |
| CD2 | CE3 | CZ3 | H15 | 180.0° | 179.1° |
| CD2 | CE3 | CZ3 | CH2 | 0.8° | 1.1° |
| CE3 | CD2 | CE2 | NE1 | 179.6° | 179.7° |
| CE3 | CD2 | CE2 | CZ2 | 1.1° | 0.1° |
| CD2 | CE3 | CZ3 | H14 | 179.2° | 179.7° |
| CZ3 | CE3 | CD2 | CE2 | 0.3° | 0.8° |
| CE3 | CZ3 | CH2 | H14 | 180.0° | 179.3° |
| CE3 | CZ3 | CH2 | CZ2 | 0.0° | 0.7° |
| CE3 | CZ3 | CH2 | H13 | 180.0° | 179.4° |
| CD1 | NE1 | CE2 | CD2 | 0.6° | 0.3° |
| CD1 | NE1 | CE2 | H11 | 180.0° | 180.0° |
| CD1 | NE1 | CE2 | CZ2 | 178.7° | 180.0° |
| CD2 | CE2 | NE1 | CZ2 | 178.2° | 179.7° |
| CD2 | CE2 | CZ2 | CH2 | 1.9° | 0.3° |
| CD2 | CE2 | NE1 | H11 | 179.5° | 179.7° |
| CD2 | CE2 | CZ2 | H12 | 178.1° | 179.7° |
| CE2 | CD2 | CE3 | H15 | 179.7° | 179.8° |
| CZ3 | CH2 | CZ2 | CE2 | 1.4° | 0.0° |
| CZ3 | CH2 | CZ2 | H13 | 180.0° | 179.9° |
| CZ3 | CH2 | CZ2 | H12 | 178.6° | 180.0° |
| CH2 | CZ3 | CE3 | H15 | 179.2° | 179.9° |
| NE1 | CE2 | CZ2 | CH2 | 179.9° | 180.0° |
| CE2 | NE1 | CD1 | H10 | 178.3° | 180.0° |
| NE1 | CE2 | CZ2 | H12 | 0.1° | 0.0° |
| CE2 | CZ2 | CH2 | H12 | 180.0° | 179.9° |
| CZ2 | CE2 | NE1 | H11 | 1.3° | 0.0° |
| CE2 | CZ2 | CH2 | H13 | 178.6° | 180.0° |
| CZ2 | CH2 | CZ3 | H14 | 180.0° | 180.0° |
| HA31 | CA3 | C3 | OXT | 67.5° | 59.9° |
| HA32 | CA3 | C3 | OXT | 49.1° | 60.1° |
| H5 | CB1 | CG | H7 | 172.0° | 180.0° |
| H5 | CB1 | CG | H8 | 69.2° | 60.0° |
| H6 | CB1 | CG | H7 | 53.6° | 60.0° |
| H6 | CB1 | CG | H8 | 172.4° | 180.0° |
| H10 | CD1 | NE1 | H11 | 1.7° | 0.0° |
| H12 | CZ2 | CH2 | H13 | 1.4° | 0.1° |
| H13 | CH2 | CZ3 | H14 | 0.0° | 0.1° |
| H14 | CZ3 | CE3 | H15 | 0.8° | 0.6° |
