4II
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | N2 | doub | 1.12Å | 1.20Å | |
| N2 | N1 | doub | 1.12Å | 1.19Å | |
| N1 | CZ | sing | 1.33Å | 1.67Å | |
| CE1 | CZ | doub | 1.42Å | 1.32Å | Aromatic |
| CE1 | CD1 | sing | 1.36Å | 1.36Å | Aromatic |
| CZ | CE2 | sing | 1.42Å | 1.33Å | Aromatic |
| CD1 | CG | doub | 1.39Å | 1.34Å | Aromatic |
| CE2 | CD2 | doub | 1.36Å | 1.36Å | Aromatic |
| O | C | doub | 1.21Å | 1.33Å | |
| CG | CD2 | sing | 1.39Å | 1.27Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.62Å | |
| C | CA | sing | 1.51Å | 1.49Å | |
| CB | CA | sing | 1.53Å | 1.65Å | |
| CA | N | sing | 1.47Å | 1.40Å | |
| C | OXT | sing | 1.34Å | 1.43Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CD2 | H8 | sing | 1.08Å | 1.08Å | |
| CE2 | H9 | sing | 1.08Å | 1.08Å | |
| CE1 | H10 | sing | 1.08Å | 1.08Å | |
| CD1 | H11 | sing | 1.08Å | 1.08Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | N2 | N1 | 178.6° | 179.9° |
| N2 | N1 | CZ | 120.2° | 120.0° |
| N1 | CZ | CE1 | 121.0° | 120.4° |
| N1 | CZ | CE2 | 117.2° | 120.3° |
| CZ | CE1 | CD1 | 118.3° | 119.6° |
| CE1 | CZ | CE2 | 121.8° | 119.4° |
| CZ | CE1 | H10 | 120.9° | 120.2° |
| CE1 | CD1 | CG | 119.0° | 120.4° |
| CD1 | CE1 | H10 | 120.9° | 120.2° |
| CE1 | CD1 | H11 | 120.5° | 119.8° |
| CZ | CE2 | CD2 | 118.5° | 119.6° |
| CZ | CE2 | H9 | 120.7° | 120.2° |
| CD1 | CG | CD2 | 122.3° | 120.7° |
| CD1 | CG | CB | 121.1° | 119.7° |
| CG | CD1 | H11 | 120.5° | 119.9° |
| CE2 | CD2 | CG | 120.1° | 120.3° |
| CE2 | CD2 | H8 | 119.9° | 119.8° |
| CD2 | CE2 | H9 | 120.7° | 120.2° |
| O | C | CA | 123.6° | 120.0° |
| O | C | OXT | 110.0° | 120.0° |
| CD2 | CG | CB | 116.5° | 119.6° |
| CG | CD2 | H8 | 120.0° | 119.9° |
| CG | CB | CA | 105.5° | 109.4° |
| CG | CB | H6 | 110.5° | 109.5° |
| CG | CB | H7 | 110.4° | 109.4° |
| C | CA | CB | 110.4° | 109.5° |
| C | CA | N | 105.0° | 109.5° |
| CA | C | OXT | 126.3° | 120.0° |
| C | CA | HA | 110.6° | 109.5° |
| CB | CA | N | 110.3° | 109.5° |
| CB | CA | HA | 108.5° | 109.5° |
| CA | CB | H6 | 110.4° | 109.5° |
| CA | CB | H7 | 110.4° | 109.5° |
| N | CA | HA | 112.0° | 109.4° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| H | N | H2 | 109.4° | 111.0° |
| H6 | CB | H7 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | N2 | N1 | CZ | 171.8° | 59.9° |
| N2 | N1 | CZ | CE1 | 0.3° | 0.0° |
| N2 | N1 | CZ | CE2 | 180.0° | 180.0° |
| N1 | CZ | CE1 | CE2 | 179.7° | 179.9° |
| N1 | CZ | CE1 | CD1 | 179.8° | 179.7° |
| N1 | CZ | CE2 | CD2 | 179.6° | 180.0° |
| N1 | CZ | CE2 | H9 | 0.4° | 0.0° |
| N1 | CZ | CE1 | H10 | 0.2° | 0.1° |
| CZ | CE1 | CD1 | H10 | 180.0° | 179.8° |
| CZ | CE1 | CD1 | CG | 0.7° | 0.5° |
| CE1 | CZ | CE2 | CD2 | 0.7° | 0.0° |
| CE1 | CZ | CE2 | H9 | 179.3° | 180.0° |
| CZ | CE1 | CD1 | H11 | 179.3° | 180.0° |
| CD1 | CE1 | CZ | CE2 | 0.5° | 0.2° |
| CE1 | CD1 | CG | H11 | 180.0° | 179.5° |
| CE1 | CD1 | CG | CD2 | 1.9° | 0.6° |
| CE1 | CD1 | CG | CB | 177.8° | 179.8° |
| CZ | CE2 | CD2 | H9 | 180.0° | 180.0° |
| CZ | CE2 | CD2 | CG | 0.4° | 0.0° |
| CZ | CE2 | CD2 | H8 | 179.5° | 179.9° |
| CE2 | CZ | CE1 | H10 | 179.5° | 180.0° |
| CD1 | CG | CD2 | CE2 | 1.7° | 0.3° |
| CD1 | CG | CD2 | CB | 176.1° | 179.7° |
| CD1 | CG | CB | CA | 86.6° | 90.3° |
| CD1 | CG | CB | H6 | 32.8° | 149.7° |
| CD1 | CG | CB | H7 | 154.0° | 29.7° |
| CD1 | CG | CD2 | H8 | 178.3° | 179.8° |
| CG | CD1 | CE1 | H10 | 179.3° | 179.7° |
| CE2 | CD2 | CG | H8 | 180.0° | 179.9° |
| CE2 | CD2 | CG | CB | 177.8° | 180.0° |
| O | C | CA | OXT | 175.6° | 179.9° |
| O | C | CA | CB | 110.6° | 100.0° |
| O | C | CA | N | 130.5° | 20.0° |
| O | C | CA | HA | 9.5° | 140.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| CD2 | CG | CB | CA | 89.5° | 90.0° |
| CD2 | CG | CB | H6 | 151.1° | 30.0° |
| CD2 | CG | CB | H7 | 29.8° | 150.0° |
| CG | CD2 | CE2 | H9 | 179.6° | 180.0° |
| CD2 | CG | CD1 | H11 | 178.1° | 180.0° |
| CG | CB | CA | C | 52.7° | 175.0° |
| CG | CB | CA | H6 | 119.4° | 120.0° |
| CG | CB | CA | H7 | 119.4° | 120.0° |
| CG | CB | CA | N | 168.3° | 65.0° |
| CG | CB | CA | HA | 68.7° | 54.9° |
| CG | CB | H6 | H7 | 121.8° | 120.0° |
| CB | CG | CD2 | H8 | 2.2° | 0.1° |
| CB | CG | CD1 | H11 | 2.2° | 0.3° |
| C | CA | CB | N | 115.6° | 120.0° |
| C | CA | CB | HA | 121.4° | 120.0° |
| C | CA | N | HA | 120.1° | 120.0° |
| C | CA | N | H | 180.0° | 63.9° |
| C | CA | N | H2 | 60.0° | 60.0° |
| C | CA | CB | H6 | 66.7° | 65.0° |
| C | CA | CB | H7 | 172.1° | 55.0° |
| CA | C | OXT | HXT | 176.1° | 180.0° |
| CB | CA | N | HA | 121.0° | 120.0° |
| CB | CA | C | OXT | 73.8° | 80.1° |
| CB | CA | N | H | 61.0° | 176.1° |
| CB | CA | N | H2 | 179.0° | 60.0° |
| CA | CB | H6 | H7 | 121.8° | 120.0° |
| N | CA | C | OXT | 45.1° | 160.0° |
| CA | N | H | H2 | 120.0° | 123.9° |
| N | CA | CB | H6 | 48.9° | 55.0° |
| N | CA | CB | H7 | 72.3° | 175.0° |
| OXT | C | CA | HA | 166.1° | 40.0° |
| HA | CA | N | H | 59.9° | 56.1° |
| HA | CA | N | H2 | 60.1° | 180.0° |
| HA | CA | CB | H6 | 171.9° | 175.0° |
| HA | CA | CB | H7 | 50.7° | 65.0° |
| H8 | CD2 | CE2 | H9 | 0.4° | 0.0° |
| H10 | CE1 | CD1 | H11 | 0.7° | 0.2° |
