4OO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CE2 | CD2 | doub | 1.36Å | 1.37Å | Aromatic |
| CE2 | CZ | sing | 1.42Å | 1.38Å | Aromatic |
| CD2 | CG | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | N2 | doub | 1.12Å | 1.24Å | |
| N1 | CZ | sing | 1.33Å | 1.38Å | |
| N2 | N3 | doub | 1.12Å | 1.30Å | |
| CZ | CE1 | doub | 1.42Å | 1.41Å | Aromatic |
| CG | CB | sing | 1.51Å | 1.48Å | |
| CG | CD1 | doub | 1.39Å | 1.39Å | Aromatic |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CE1 | CD1 | sing | 1.36Å | 1.39Å | Aromatic |
| O | C | doub | 1.21Å | 1.22Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.48Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CB | H8 | sing | 1.09Å | 1.10Å | |
| CD2 | H9 | sing | 1.08Å | 1.08Å | |
| CE2 | H10 | sing | 1.08Å | 1.08Å | |
| CE1 | H11 | sing | 1.08Å | 1.08Å | |
| CD1 | H12 | sing | 1.08Å | 1.08Å | |
| C | O1 | sing | 1.34Å | 1.32Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CD2 | CE2 | CZ | 119.7° | 119.6° |
| CE2 | CD2 | CG | 120.7° | 120.4° |
| CE2 | CD2 | H9 | 119.7° | 119.9° |
| CD2 | CE2 | H10 | 120.2° | 120.2° |
| CE2 | CZ | N1 | 121.0° | 120.3° |
| CE2 | CZ | CE1 | 120.3° | 119.3° |
| CZ | CE2 | H10 | 120.2° | 120.2° |
| CD2 | CG | CB | 119.4° | 119.7° |
| CD2 | CG | CD1 | 120.4° | 120.7° |
| CG | CD2 | H9 | 119.7° | 119.8° |
| N2 | N1 | CZ | 106.1° | 120.0° |
| N1 | N2 | N3 | 179.4° | 179.9° |
| N1 | CZ | CE1 | 118.7° | 120.4° |
| N2 | N3 | H1 | 112.0° | 119.9° |
| CZ | CE1 | CD1 | 119.9° | 119.6° |
| CZ | CE1 | H11 | 120.0° | 120.2° |
| CB | CG | CD1 | 120.2° | 119.6° |
| CG | CB | CA | 111.4° | 109.5° |
| CG | CB | H7 | 109.0° | 109.5° |
| CG | CB | H8 | 109.0° | 109.5° |
| CG | CD1 | CE1 | 119.0° | 120.3° |
| CG | CD1 | H12 | 120.5° | 119.8° |
| CB | CA | N | 109.6° | 109.5° |
| CB | CA | C | 104.2° | 109.5° |
| CB | CA | H3 | 108.8° | 109.4° |
| CA | CB | H7 | 109.0° | 109.5° |
| CA | CB | H8 | 109.0° | 109.5° |
| CD1 | CE1 | H11 | 120.0° | 120.2° |
| CE1 | CD1 | H12 | 120.5° | 119.9° |
| O | C | CA | 121.4° | 120.0° |
| O | C | O1 | 122.2° | 120.0° |
| N | CA | C | 114.9° | 109.5° |
| N | CA | H3 | 109.6° | 109.5° |
| CA | N | H4 | 109.5° | 111.0° |
| CA | N | H5 | 109.5° | 111.0° |
| C | CA | H3 | 109.5° | 109.5° |
| CA | C | O1 | 116.3° | 120.1° |
| H4 | N | H5 | 109.5° | 111.0° |
| H7 | CB | H8 | 109.5° | 109.5° |
| C | O1 | H13 | 109.5° | 117.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CD2 | CE2 | CZ | H10 | 180.0° | 180.0° |
| CE2 | CD2 | CG | H9 | 180.0° | 180.0° |
| CD2 | CE2 | CZ | N1 | 178.7° | 180.0° |
| CD2 | CE2 | CZ | CE1 | 0.9° | 0.0° |
| CE2 | CD2 | CG | CB | 179.7° | 180.0° |
| CE2 | CD2 | CG | CD1 | 0.6° | 0.2° |
| CZ | CE2 | CD2 | CG | 0.8° | 0.0° |
| CE2 | CZ | N1 | N2 | 143.7° | 180.0° |
| CE2 | CZ | N1 | CE1 | 177.8° | 180.0° |
| CE2 | CZ | CE1 | CD1 | 2.8° | 0.3° |
| CZ | CE2 | CD2 | H9 | 179.2° | 180.0° |
| CE2 | CZ | CE1 | H11 | 177.2° | 179.9° |
| CD2 | CG | CB | CD1 | 179.8° | 179.8° |
| CD2 | CG | CB | CA | 98.2° | 89.8° |
| CD2 | CG | CD1 | CE1 | 1.3° | 0.5° |
| CD2 | CG | CB | H7 | 141.5° | 150.2° |
| CD2 | CG | CB | H8 | 22.1° | 30.2° |
| CG | CD2 | CE2 | H10 | 179.3° | 180.0° |
| CD2 | CG | CD1 | H12 | 178.7° | 179.7° |
| N2 | N1 | CZ | CE1 | 34.0° | 0.1° |
| N1 | N2 | N3 | H1 | 0.0° | 145.3° |
| CZ | N1 | N2 | N3 | 18.6° | 124.8° |
| N1 | CZ | CE1 | CD1 | 179.4° | 179.8° |
| N1 | CZ | CE2 | H10 | 1.3° | 0.0° |
| N1 | CZ | CE1 | H11 | 0.6° | 0.0° |
| CZ | CE1 | CD1 | CG | 3.0° | 0.5° |
| CZ | CE1 | CD1 | H11 | 180.0° | 179.8° |
| CE1 | CZ | CE2 | H10 | 179.0° | 180.0° |
| CZ | CE1 | CD1 | H12 | 177.0° | 179.7° |
| CG | CB | CA | H7 | 120.3° | 120.0° |
| CG | CB | CA | H8 | 120.3° | 120.0° |
| CB | CG | CD1 | CE1 | 178.4° | 179.7° |
| CG | CB | CA | N | 79.4° | 65.0° |
| CG | CB | CA | C | 157.2° | 174.9° |
| CG | CB | CA | H3 | 40.5° | 55.0° |
| CG | CB | H7 | H8 | 119.1° | 120.0° |
| CB | CG | CD2 | H9 | 0.3° | 0.0° |
| CB | CG | CD1 | H12 | 1.5° | 0.1° |
| CD1 | CG | CB | CA | 82.0° | 90.0° |
| CG | CD1 | CE1 | H12 | 180.0° | 179.8° |
| CD1 | CG | CB | H7 | 38.3° | 30.0° |
| CD1 | CG | CB | H8 | 157.7° | 150.0° |
| CD1 | CG | CD2 | H9 | 179.4° | 179.8° |
| CG | CD1 | CE1 | H11 | 177.0° | 179.7° |
| CB | CA | C | O | 77.0° | 100.0° |
| CB | CA | N | C | 117.0° | 120.0° |
| CB | CA | N | H3 | 119.4° | 120.0° |
| CB | CA | C | H3 | 116.3° | 120.0° |
| CB | CA | N | H4 | 180.0° | 176.0° |
| CB | CA | N | H5 | 60.0° | 60.0° |
| CA | CB | H7 | H8 | 119.1° | 120.0° |
| CB | CA | C | O1 | 99.6° | 80.0° |
| O | C | CA | N | 43.0° | 20.0° |
| O | C | CA | O1 | 176.6° | 180.0° |
| O | C | CA | H3 | 166.7° | 140.0° |
| O | C | O1 | H13 | 0.0° | 0.0° |
| N | CA | C | H3 | 123.7° | 120.0° |
| CA | N | H4 | H5 | 120.0° | 124.0° |
| N | CA | CB | H7 | 160.3° | 55.0° |
| N | CA | CB | H8 | 40.9° | 175.0° |
| N | CA | C | O1 | 140.4° | 160.0° |
| C | CA | N | H4 | 63.1° | 64.0° |
| C | CA | N | H5 | 56.9° | 60.0° |
| C | CA | CB | H7 | 36.9° | 65.0° |
| C | CA | CB | H8 | 82.6° | 55.0° |
| CA | C | O1 | H13 | 176.6° | 180.0° |
| H3 | CA | N | H4 | 60.6° | 56.0° |
| H3 | CA | N | H5 | 179.4° | 180.0° |
| H3 | CA | CB | H7 | 79.8° | 175.0° |
| H3 | CA | CB | H8 | 160.7° | 65.0° |
| H3 | CA | C | O1 | 16.7° | 40.0° |
| H9 | CD2 | CE2 | H10 | 0.7° | 0.0° |
| H11 | CE1 | CD1 | H12 | 3.0° | 0.1° |
