4N8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C1 | doub | 1.71Å | 1.65Å | |
| OXT | C | sing | 1.34Å | 1.22Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| C2 | C4 | sing | 1.51Å | 1.51Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C1 | N | sing | 1.35Å | 1.32Å | |
| CD | N | sing | 1.47Å | 1.46Å | |
| CD | CG | sing | 1.55Å | 1.50Å | |
| N | CA | sing | 1.47Å | 1.45Å | |
| CG | CB | sing | 1.55Å | 1.54Å | |
| C | CA | sing | 1.51Å | 1.52Å | |
| C5 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | O1 | sing | 1.34Å | 1.37Å | Aromatic |
| CA | CB | sing | 1.54Å | 1.52Å | |
| C6 | C7 | doub | 1.34Å | 1.39Å | Aromatic |
| O1 | C7 | sing | 1.34Å | 1.38Å | Aromatic |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CB | H3 | sing | 1.09Å | 1.10Å | |
| CB | H4 | sing | 1.09Å | 1.10Å | |
| CG | H5 | sing | 1.09Å | 1.10Å | |
| CG | H6 | sing | 1.09Å | 1.10Å | |
| CD | H7 | sing | 1.09Å | 1.10Å | |
| CD | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C | O2 | doub | 1.21Å | 1.34Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C1 | N1 | 118.8° | 120.0° |
| S1 | C1 | N | 121.5° | 120.0° |
| OXT | C | CA | 119.8° | 120.0° |
| OXT | C | O2 | 118.7° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| N1 | C2 | C4 | 106.7° | 109.5° |
| C2 | N1 | C1 | 128.6° | 120.0° |
| C2 | N1 | H9 | 115.7° | 120.0° |
| N1 | C2 | H10 | 110.1° | 109.5° |
| N1 | C2 | H11 | 110.2° | 109.5° |
| C2 | C4 | C5 | 126.8° | 125.8° |
| C2 | C4 | O1 | 120.8° | 125.8° |
| C4 | C2 | H10 | 110.2° | 109.4° |
| C4 | C2 | H11 | 110.2° | 109.4° |
| N1 | C1 | N | 119.6° | 120.0° |
| C1 | N1 | H9 | 115.7° | 120.0° |
| C1 | N | CD | 126.7° | 125.7° |
| C1 | N | CA | 124.0° | 125.6° |
| N | CD | CG | 106.5° | 104.8° |
| CD | N | CA | 109.3° | 108.7° |
| N | CD | H7 | 110.2° | 110.3° |
| N | CD | H8 | 110.2° | 110.4° |
| CD | CG | CB | 102.1° | 101.6° |
| CD | CG | H5 | 111.3° | 111.0° |
| CD | CG | H6 | 111.3° | 111.0° |
| CG | CD | H7 | 110.2° | 110.4° |
| CG | CD | H8 | 110.2° | 110.4° |
| N | CA | C | 112.9° | 109.9° |
| N | CA | CB | 106.6° | 107.2° |
| N | CA | H2 | 108.9° | 109.9° |
| CG | CB | CA | 103.5° | 103.0° |
| CG | CB | H3 | 111.0° | 110.7° |
| CG | CB | H4 | 110.9° | 110.9° |
| CB | CG | H5 | 111.3° | 111.0° |
| CB | CG | H6 | 111.3° | 111.0° |
| C | CA | CB | 112.2° | 109.9° |
| C | CA | H2 | 108.0° | 109.9° |
| CA | C | O2 | 119.5° | 120.0° |
| C4 | C5 | C6 | 103.5° | 106.8° |
| C5 | C4 | O1 | 112.4° | 108.5° |
| C4 | C5 | H14 | 128.2° | 126.6° |
| C5 | C6 | C7 | 109.8° | 106.9° |
| C5 | C6 | H13 | 125.1° | 126.6° |
| C6 | C5 | H14 | 128.2° | 126.6° |
| C4 | O1 | C7 | 107.0° | 109.4° |
| CB | CA | H2 | 108.0° | 110.0° |
| CA | CB | H3 | 110.9° | 110.7° |
| CA | CB | H4 | 110.9° | 110.7° |
| C6 | C7 | O1 | 107.3° | 108.4° |
| C6 | C7 | H12 | 126.4° | 125.9° |
| C7 | C6 | H13 | 125.1° | 126.5° |
| O1 | C7 | H12 | 126.3° | 125.7° |
| H3 | CB | H4 | 109.5° | 110.6° |
| H5 | CG | H6 | 109.5° | 110.9° |
| H7 | CD | H8 | 109.5° | 110.4° |
| H10 | C2 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | N1 | C2 | 8.0° | 0.0° |
| S1 | C1 | N1 | N | 177.7° | 180.0° |
| S1 | C1 | N | CD | 3.7° | 179.7° |
| S1 | C1 | N | CA | 178.2° | 0.0° |
| S1 | C1 | N1 | H9 | 172.0° | 180.0° |
| OXT | C | CA | N | 51.9° | 161.8° |
| OXT | C | CA | O2 | 163.6° | 179.7° |
| OXT | C | CA | CB | 68.7° | 80.5° |
| OXT | C | CA | H2 | 172.4° | 40.7° |
| N1 | C2 | C4 | H10 | 119.5° | 120.1° |
| N1 | C2 | C4 | H11 | 119.6° | 120.0° |
| C2 | N1 | C1 | H9 | 180.0° | 180.0° |
| C2 | N1 | C1 | N | 169.7° | 180.0° |
| N1 | C2 | C4 | C5 | 119.3° | 89.7° |
| N1 | C2 | C4 | O1 | 62.7° | 89.9° |
| N1 | C2 | H10 | H11 | 121.3° | 120.0° |
| C4 | C2 | N1 | C1 | 161.0° | 180.0° |
| C2 | C4 | C5 | O1 | 178.1° | 179.7° |
| C2 | C4 | C5 | C6 | 176.9° | 179.9° |
| C2 | C4 | O1 | C7 | 177.0° | 179.9° |
| C4 | C2 | N1 | H9 | 19.0° | 0.0° |
| C4 | C2 | H10 | H11 | 121.3° | 119.9° |
| C2 | C4 | C5 | H14 | 3.1° | 0.1° |
| N1 | C1 | N | CD | 178.6° | 0.2° |
| N1 | C1 | N | CA | 0.5° | 180.0° |
| C1 | N1 | C2 | H10 | 79.5° | 60.0° |
| C1 | N1 | C2 | H11 | 41.4° | 60.0° |
| C1 | N | CD | CA | 178.4° | 179.8° |
| C1 | N | CD | CG | 164.0° | 155.6° |
| C1 | N | CA | C | 62.3° | 61.9° |
| C1 | N | CA | CB | 174.0° | 178.7° |
| C1 | N | CA | H2 | 57.7° | 59.1° |
| C1 | N | CD | H7 | 76.5° | 36.8° |
| C1 | N | CD | H8 | 44.5° | 85.5° |
| N | C1 | N1 | H9 | 10.3° | 0.0° |
| N | CD | CG | H7 | 119.5° | 118.7° |
| N | CD | CG | H8 | 119.5° | 118.9° |
| N | CD | CG | CB | 31.7° | 37.1° |
| CD | N | CA | C | 119.3° | 118.3° |
| CD | N | CA | CB | 4.5° | 1.1° |
| CD | N | CA | H2 | 120.7° | 120.7° |
| N | CD | CG | H5 | 150.5° | 155.1° |
| N | CD | CG | H6 | 87.1° | 81.0° |
| N | CD | H7 | H8 | 121.3° | 122.3° |
| CG | CD | N | CA | 17.6° | 24.2° |
| CD | CG | CB | H5 | 118.8° | 118.1° |
| CD | CG | CB | H6 | 118.8° | 118.1° |
| CD | CG | CB | CA | 33.6° | 35.5° |
| CD | CG | CB | H3 | 85.5° | 82.9° |
| CD | CG | CB | H4 | 152.6° | 154.0° |
| CD | CG | H5 | H6 | 123.4° | 123.9° |
| CG | CD | H7 | H8 | 121.4° | 122.4° |
| N | CA | CB | CG | 24.0° | 22.2° |
| N | CA | C | CB | 120.6° | 117.8° |
| N | CA | C | H2 | 120.5° | 121.0° |
| N | CA | CB | H2 | 116.9° | 119.5° |
| N | CA | CB | H3 | 95.1° | 96.2° |
| N | CA | CB | H4 | 143.0° | 140.7° |
| CA | N | CD | H7 | 101.9° | 143.0° |
| CA | N | CD | H8 | 137.2° | 94.7° |
| N | CA | C | O2 | 144.5° | 18.6° |
| CG | CB | CA | C | 100.2° | 141.6° |
| CG | CB | CA | H3 | 119.1° | 118.4° |
| CG | CB | CA | H4 | 119.0° | 118.6° |
| CG | CB | CA | H2 | 140.9° | 97.3° |
| CG | CB | H3 | H4 | 122.8° | 123.3° |
| CB | CG | H5 | H6 | 123.4° | 123.9° |
| CB | CG | CD | H7 | 87.8° | 155.8° |
| CB | CG | CD | H8 | 151.2° | 81.8° |
| C | CA | CB | H2 | 118.9° | 121.1° |
| C | CA | CB | H3 | 140.8° | 23.2° |
| C | CA | CB | H4 | 18.9° | 99.8° |
| CA | C | OXT | HXT | 163.7° | 180.0° |
| C4 | C5 | C6 | H14 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.8° | 0.4° |
| C5 | C4 | O1 | C7 | 1.2° | 0.3° |
| C5 | C4 | C2 | H10 | 0.3° | 30.4° |
| C5 | C4 | C2 | H11 | 121.1° | 150.3° |
| C4 | C5 | C6 | H13 | 179.2° | 179.8° |
| C6 | C5 | C4 | O1 | 1.3° | 0.4° |
| C5 | C6 | C7 | H13 | 180.0° | 179.8° |
| C5 | C6 | C7 | O1 | 0.1° | 0.2° |
| C5 | C6 | C7 | H12 | 179.8° | 179.8° |
| C4 | O1 | C7 | C6 | 0.6° | 0.0° |
| O1 | C4 | C2 | H10 | 177.7° | 150.0° |
| O1 | C4 | C2 | H11 | 56.8° | 30.1° |
| C4 | O1 | C7 | H12 | 179.4° | 179.9° |
| O1 | C4 | C5 | H14 | 178.7° | 179.8° |
| CA | CB | H3 | H4 | 122.7° | 123.1° |
| CA | CB | CG | H5 | 152.4° | 153.6° |
| CA | CB | CG | H6 | 85.2° | 82.6° |
| CB | CA | C | O2 | 95.0° | 99.2° |
| C6 | C7 | O1 | H12 | 180.0° | 179.9° |
| C7 | C6 | C5 | H14 | 179.1° | 179.8° |
| O1 | C7 | C6 | H13 | 179.9° | 180.0° |
| H2 | CA | CB | H3 | 21.8° | 144.3° |
| H2 | CA | CB | H4 | 100.0° | 21.3° |
| H2 | CA | C | O2 | 23.9° | 139.6° |
| H3 | CB | CG | H5 | 33.3° | 35.2° |
| H3 | CB | CG | H6 | 155.7° | 159.0° |
| H4 | CB | CG | H5 | 88.6° | 88.0° |
| H4 | CB | CG | H6 | 33.8° | 35.8° |
| H5 | CG | CD | H7 | 30.9° | 86.1° |
| H5 | CG | CD | H8 | 90.0° | 36.3° |
| H6 | CG | CD | H7 | 153.4° | 37.7° |
| H6 | CG | CD | H8 | 32.4° | 160.1° |
| H9 | N1 | C2 | H10 | 100.5° | 120.0° |
| H9 | N1 | C2 | H11 | 138.6° | 120.0° |
| H12 | C7 | C6 | H13 | 0.2° | 0.0° |
| H13 | C6 | C5 | H14 | 0.8° | 0.0° |
| O2 | C | OXT | HXT | 0.0° | 0.3° |
