5QD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | doub | 1.21Å | 1.22Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C2 | N | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| CL1 | C4 | sing | 1.74Å | 1.73Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| CL | C8 | sing | 1.74Å | 1.73Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | N | 121.9° | 120.0° |
| O | C1 | C | 121.8° | 120.0° |
| N | C1 | C | 116.4° | 120.0° |
| C1 | N | C2 | 125.0° | 120.0° |
| C1 | N | H7 | 117.5° | 120.0° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| N | C2 | C3 | 110.0° | 109.5° |
| C2 | N | H7 | 117.5° | 120.0° |
| N | C2 | H8 | 109.3° | 109.5° |
| N | C2 | H9 | 109.3° | 109.5° |
| C2 | C3 | C4 | 122.1° | 120.0° |
| C2 | C3 | C8 | 122.6° | 120.0° |
| C3 | C2 | H8 | 109.3° | 109.5° |
| C3 | C2 | H9 | 109.3° | 109.4° |
| CL1 | C4 | C3 | 118.4° | 120.0° |
| CL1 | C4 | C5 | 118.6° | 120.0° |
| C4 | C3 | C8 | 115.4° | 120.0° |
| C3 | C4 | C5 | 123.0° | 120.0° |
| C3 | C8 | CL | 118.8° | 120.0° |
| C3 | C8 | C7 | 122.8° | 120.0° |
| CL | C8 | C7 | 118.2° | 120.0° |
| C4 | C5 | C6 | 119.3° | 120.0° |
| C4 | C5 | H1 | 120.4° | 119.9° |
| C8 | C7 | C6 | 119.3° | 120.0° |
| C8 | C7 | H3 | 120.3° | 120.0° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C6 | C5 | H1 | 120.3° | 120.1° |
| C5 | C6 | H2 | 119.9° | 119.9° |
| C7 | C6 | H2 | 119.9° | 120.0° |
| C6 | C7 | H3 | 120.4° | 120.0° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.5° | 109.4° |
| H5 | C | H6 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | N | C | 179.8° | 180.0° |
| O | C1 | N | C2 | 8.3° | 0.0° |
| O | C1 | C | H4 | 0.0° | 0.0° |
| O | C1 | C | H5 | 120.0° | 120.0° |
| O | C1 | C | H6 | 120.0° | 120.0° |
| O | C1 | N | H7 | 171.7° | 180.0° |
| C1 | N | C2 | H7 | 180.0° | 180.0° |
| C1 | N | C2 | C3 | 150.5° | 180.0° |
| N | C1 | C | H4 | 179.8° | 180.0° |
| N | C1 | C | H5 | 60.2° | 60.0° |
| N | C1 | C | H6 | 59.8° | 60.0° |
| C1 | N | C2 | H8 | 89.4° | 60.0° |
| C1 | N | C2 | H9 | 30.4° | 60.0° |
| C | C1 | N | C2 | 171.9° | 180.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H6 | 120.0° | 120.0° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C | C1 | N | H7 | 8.1° | 0.0° |
| N | C2 | C3 | H8 | 120.1° | 120.0° |
| N | C2 | C3 | H9 | 120.1° | 120.0° |
| N | C2 | C3 | C4 | 67.8° | 90.0° |
| N | C2 | C3 | C8 | 113.3° | 90.0° |
| N | C2 | H8 | H9 | 119.7° | 120.0° |
| C2 | C3 | C4 | CL1 | 5.0° | 0.3° |
| C2 | C3 | C4 | C8 | 179.0° | 180.0° |
| C2 | C3 | C8 | CL | 7.2° | 0.1° |
| C2 | C3 | C4 | C5 | 176.8° | 180.0° |
| C2 | C3 | C8 | C7 | 176.4° | 180.0° |
| C3 | C2 | N | H7 | 29.5° | 0.0° |
| C3 | C2 | H8 | H9 | 119.7° | 120.0° |
| CL1 | C4 | C3 | C5 | 178.1° | 179.7° |
| CL1 | C4 | C3 | C8 | 176.0° | 179.7° |
| CL1 | C4 | C5 | C6 | 177.6° | 179.7° |
| CL1 | C4 | C5 | H1 | 2.3° | 0.3° |
| C4 | C3 | C8 | CL | 173.9° | 179.9° |
| C4 | C3 | C8 | C7 | 2.6° | 0.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | H1 | 179.5° | 180.0° |
| C4 | C3 | C2 | H8 | 172.1° | 30.0° |
| C4 | C3 | C2 | H9 | 52.3° | 150.0° |
| C3 | C8 | CL | C7 | 176.6° | 179.9° |
| C8 | C3 | C4 | C5 | 2.1° | 0.0° |
| C3 | C8 | C7 | C6 | 1.4° | 0.0° |
| C3 | C8 | C7 | H3 | 178.6° | 180.0° |
| C8 | C3 | C2 | H8 | 6.8° | 150.0° |
| C8 | C3 | C2 | H9 | 126.6° | 30.0° |
| CL | C8 | C7 | C6 | 175.1° | 179.9° |
| CL | C8 | C7 | H3 | 4.9° | 0.1° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.0° |
| C4 | C5 | C6 | H2 | 179.1° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | H2 | 179.5° | 180.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 179.5° | 180.0° |
| C7 | C6 | C5 | H1 | 179.1° | 180.0° |
| H1 | C5 | C6 | H2 | 0.9° | 0.0° |
| H2 | C6 | C7 | H3 | 0.5° | 0.0° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
| H7 | N | C2 | H8 | 90.6° | 120.0° |
| H7 | N | C2 | H9 | 149.6° | 120.0° |
