4BA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C5C | sing | 1.47Å | 1.45Å | |
| N | C7D | sing | 1.47Å | 1.51Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| C5C | C6C | sing | 1.53Å | 1.51Å | |
| C5C | H15 | sing | 1.09Å | 1.12Å | |
| C5C | H25 | sing | 1.09Å | 1.12Å | |
| C6C | C7C | sing | 1.51Å | 1.50Å | |
| C6C | H16 | sing | 1.09Å | 1.11Å | |
| C6C | H26 | sing | 1.09Å | 1.12Å | |
| C7C | O8C | sing | 1.34Å | 1.35Å | |
| C7C | O9C | doub | 1.21Å | 1.21Å | |
| O8C | HO8 | sing | 0.97Å | 0.95Å | |
| C1D | C2D | doub | 1.38Å | 1.50Å | Aromatic |
| C1D | C6D | sing | 1.38Å | 1.50Å | Aromatic |
| C1D | C7D | sing | 1.51Å | 1.48Å | |
| C2D | C3D | sing | 1.38Å | 1.48Å | Aromatic |
| C2D | HC2 | sing | 1.08Å | 1.10Å | |
| C3D | C4D | doub | 1.40Å | 1.49Å | Aromatic |
| C3D | HC3 | sing | 1.08Å | 1.10Å | |
| C4D | C5D | sing | 1.40Å | 1.51Å | Aromatic |
| C4D | C | sing | 1.48Å | 1.51Å | |
| C5D | C6D | doub | 1.38Å | 1.50Å | Aromatic |
| C5D | HC5 | sing | 1.08Å | 1.10Å | |
| C6D | HC6 | sing | 1.08Å | 1.10Å | |
| C7D | H17 | sing | 1.09Å | 1.11Å | |
| C7D | H27 | sing | 1.09Å | 1.11Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | OXT | sing | 1.35Å | 1.32Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5C | N | C7D | 119.0° | 106.7° |
| C5C | N | H | 108.8° | 106.7° |
| N | C5C | C6C | 106.3° | 109.5° |
| N | C5C | H15 | 113.4° | 109.5° |
| N | C5C | H25 | 113.4° | 109.5° |
| C7D | N | H | 108.8° | 106.7° |
| N | C7D | C1D | 85.3° | 109.5° |
| N | C7D | H17 | 122.1° | 109.5° |
| N | C7D | H27 | 122.1° | 109.5° |
| C6C | C5C | H15 | 113.4° | 109.4° |
| C6C | C5C | H25 | 113.5° | 109.5° |
| C5C | C6C | C7C | 110.6° | 109.5° |
| C5C | C6C | H16 | 111.7° | 109.5° |
| C5C | C6C | H26 | 111.7° | 109.5° |
| H15 | C5C | H25 | 97.0° | 109.4° |
| C7C | C6C | H16 | 111.8° | 109.5° |
| C7C | C6C | H26 | 111.8° | 109.5° |
| C6C | C7C | O8C | 124.1° | 120.0° |
| C6C | C7C | O9C | 109.3° | 120.0° |
| H16 | C6C | H26 | 98.6° | 109.5° |
| O8C | C7C | O9C | 126.4° | 119.9° |
| C7C | O8C | HO8 | 124.1° | 120.0° |
| C2D | C1D | C6D | 120.5° | 120.2° |
| C2D | C1D | C7D | 117.6° | 119.9° |
| C1D | C2D | C3D | 119.9° | 120.2° |
| C1D | C2D | HC2 | 120.7° | 119.9° |
| C6D | C1D | C7D | 121.5° | 119.9° |
| C1D | C6D | C5D | 119.6° | 120.2° |
| C1D | C6D | HC6 | 120.2° | 119.9° |
| C1D | C7D | H17 | 122.0° | 109.5° |
| C1D | C7D | H27 | 122.0° | 109.5° |
| C3D | C2D | HC2 | 119.3° | 119.9° |
| C2D | C3D | C4D | 120.0° | 119.9° |
| C2D | C3D | HC3 | 119.6° | 120.1° |
| C4D | C3D | HC3 | 120.3° | 120.1° |
| C3D | C4D | C5D | 120.5° | 119.7° |
| C3D | C4D | C | 118.5° | 120.2° |
| C5D | C4D | C | 120.9° | 120.2° |
| C4D | C5D | C6D | 119.4° | 119.9° |
| C4D | C5D | HC5 | 120.6° | 120.1° |
| C4D | C | O | 118.8° | 120.0° |
| C4D | C | OXT | 110.5° | 120.0° |
| C6D | C5D | HC5 | 120.0° | 120.1° |
| C5D | C6D | HC6 | 120.2° | 119.9° |
| H17 | C7D | H27 | 87.6° | 109.4° |
| O | C | OXT | 121.8° | 119.9° |
| C | OXT | HXT | 110.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5C | N | C7D | H | 125.2° | 113.8° |
| N | C5C | C6C | H15 | 125.3° | 120.1° |
| N | C5C | C6C | H25 | 125.3° | 120.0° |
| N | C5C | H15 | H25 | 119.3° | 120.0° |
| N | C5C | C6C | C7C | 163.7° | 180.0° |
| N | C5C | C6C | H16 | 38.4° | 60.0° |
| N | C5C | C6C | H26 | 71.1° | 60.0° |
| C5C | N | C7D | C1D | 74.2° | 180.0° |
| C5C | N | C7D | H17 | 51.0° | 59.9° |
| C5C | N | C7D | H27 | 160.5° | 60.0° |
| C7D | N | C5C | C6C | 67.6° | 180.0° |
| C7D | N | C5C | H15 | 57.6° | 60.0° |
| C7D | N | C5C | H25 | 167.0° | 60.0° |
| N | C7D | C1D | C2D | 66.7° | 90.0° |
| N | C7D | C1D | C6D | 107.2° | 90.2° |
| N | C7D | C1D | H17 | 125.3° | 120.1° |
| N | C7D | C1D | H27 | 125.3° | 120.0° |
| N | C7D | H17 | H27 | 127.0° | 120.0° |
| H | N | C5C | C6C | 167.1° | 66.2° |
| H | N | C5C | H15 | 67.6° | 173.8° |
| H | N | C5C | H25 | 41.8° | 53.8° |
| H | N | C7D | C1D | 51.0° | 66.2° |
| H | N | C7D | H17 | 176.2° | 173.7° |
| H | N | C7D | H27 | 74.2° | 53.8° |
| C6C | C5C | H15 | H25 | 119.4° | 119.9° |
| C5C | C6C | C7C | H16 | 125.2° | 120.0° |
| C5C | C6C | C7C | H26 | 125.2° | 120.0° |
| C5C | C6C | H16 | H26 | 117.6° | 120.0° |
| C5C | C6C | C7C | O8C | 21.0° | 180.0° |
| C5C | C6C | C7C | O9C | 154.5° | 0.1° |
| H15 | C5C | C6C | C7C | 71.1° | 59.9° |
| H15 | C5C | C6C | H16 | 163.6° | 180.0° |
| H15 | C5C | C6C | H26 | 54.2° | 60.1° |
| H25 | C5C | C6C | C7C | 38.4° | 60.0° |
| H25 | C5C | C6C | H16 | 86.9° | 60.1° |
| H25 | C5C | C6C | H26 | 163.6° | 180.0° |
| C7C | C6C | H16 | H26 | 117.7° | 120.0° |
| C6C | C7C | O8C | O9C | 174.8° | 179.9° |
| C6C | C7C | O8C | HO8 | 179.9° | 180.0° |
| H16 | C6C | C7C | O8C | 146.3° | 60.0° |
| H16 | C6C | C7C | O9C | 29.3° | 119.9° |
| H26 | C6C | C7C | O8C | 104.2° | 60.0° |
| H26 | C6C | C7C | O9C | 80.3° | 120.1° |
| O9C | C7C | O8C | HO8 | 5.3° | 0.1° |
| C2D | C1D | C6D | C7D | 173.7° | 179.8° |
| C1D | C2D | C3D | HC2 | 180.0° | 180.0° |
| C1D | C2D | C3D | C4D | 0.2° | 0.0° |
| C1D | C2D | C3D | HC3 | 179.8° | 179.9° |
| C2D | C1D | C6D | C5D | 1.5° | 0.5° |
| C2D | C1D | C6D | HC6 | 178.5° | 180.0° |
| C2D | C1D | C7D | H17 | 168.1° | 30.0° |
| C2D | C1D | C7D | H27 | 58.6° | 150.0° |
| C6D | C1D | C2D | C3D | 1.0° | 0.3° |
| C6D | C1D | C2D | HC2 | 179.0° | 179.8° |
| C1D | C6D | C5D | C4D | 0.8° | 0.6° |
| C1D | C6D | C5D | HC6 | 180.0° | 179.5° |
| C1D | C6D | C5D | HC5 | 179.1° | 179.8° |
| C6D | C1D | C7D | H17 | 18.1° | 149.7° |
| C6D | C1D | C7D | H27 | 127.5° | 29.8° |
| C7D | C1D | C2D | C3D | 172.9° | 180.0° |
| C7D | C1D | C2D | HC2 | 7.1° | 0.0° |
| C7D | C1D | C6D | C5D | 172.2° | 179.7° |
| C7D | C1D | C6D | HC6 | 7.8° | 0.3° |
| C1D | C7D | H17 | H27 | 126.9° | 120.0° |
| C2D | C3D | C4D | HC3 | 180.0° | 179.9° |
| C2D | C3D | C4D | C5D | 0.8° | 0.1° |
| C2D | C3D | C4D | C | 175.4° | 180.0° |
| HC2 | C2D | C3D | C4D | 179.9° | 180.0° |
| HC2 | C2D | C3D | HC3 | 0.2° | 0.1° |
| C3D | C4D | C5D | C | 176.1° | 179.9° |
| C3D | C4D | C5D | C6D | 0.3° | 0.4° |
| C3D | C4D | C5D | HC5 | 179.7° | 180.0° |
| C3D | C4D | C | O | 0.3° | 0.1° |
| C3D | C4D | C | OXT | 147.7° | 180.0° |
| HC3 | C3D | C4D | C5D | 179.1° | 180.0° |
| HC3 | C3D | C4D | C | 4.6° | 0.1° |
| C4D | C5D | C6D | HC5 | 180.0° | 179.7° |
| C4D | C5D | C6D | HC6 | 179.2° | 180.0° |
| C5D | C4D | C | O | 176.5° | 180.0° |
| C5D | C4D | C | OXT | 28.5° | 0.1° |
| C | C4D | C5D | C6D | 175.8° | 179.8° |
| C | C4D | C5D | HC5 | 4.2° | 0.1° |
| C4D | C | O | OXT | 144.2° | 179.9° |
| C4D | C | OXT | HXT | 179.9° | 179.9° |
| HC5 | C5D | C6D | HC6 | 0.8° | 0.3° |
| O | C | OXT | HXT | 33.1° | 0.0° |
