5Q9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | doub | 1.21Å | 1.22Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | N | sing | 1.35Å | 1.38Å | |
| C3 | N | sing | 1.46Å | 1.49Å | |
| C3 | C4 | sing | 1.51Å | 1.51Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| CL1 | C5 | sing | 1.74Å | 1.73Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| CL | C9 | sing | 1.74Å | 1.73Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | 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 | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | C | 120.6° | 120.0° |
| O | C1 | N | 121.5° | 120.0° |
| C | C1 | N | 117.8° | 120.0° |
| C1 | C | H4 | 109.5° | 109.4° |
| C1 | C | H5 | 109.4° | 109.5° |
| C1 | C | H6 | 109.4° | 109.4° |
| C1 | N | C3 | 123.7° | 120.0° |
| C1 | N | C2 | 123.4° | 120.0° |
| N | C3 | C4 | 110.4° | 109.5° |
| C3 | N | C2 | 112.9° | 120.0° |
| N | C3 | H10 | 109.2° | 109.5° |
| N | C3 | H11 | 109.2° | 109.5° |
| C3 | C4 | C5 | 121.9° | 120.0° |
| C3 | C4 | C9 | 122.8° | 120.0° |
| C4 | C3 | H10 | 109.2° | 109.4° |
| C4 | C3 | H11 | 109.2° | 109.5° |
| N | C2 | H7 | 109.5° | 109.4° |
| N | C2 | H8 | 109.5° | 109.4° |
| N | C2 | H9 | 109.5° | 109.5° |
| CL1 | C5 | C4 | 118.5° | 120.1° |
| CL1 | C5 | C6 | 118.6° | 120.0° |
| C5 | C4 | C9 | 115.3° | 120.0° |
| C4 | C5 | C6 | 122.9° | 119.9° |
| C4 | C9 | CL | 120.0° | 120.0° |
| C4 | C9 | C8 | 122.6° | 119.9° |
| CL | C9 | C8 | 117.3° | 120.0° |
| C5 | C6 | C7 | 119.3° | 120.0° |
| C5 | C6 | H1 | 120.3° | 120.0° |
| C9 | C8 | C7 | 119.5° | 120.0° |
| C9 | C8 | H3 | 120.3° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C7 | C6 | H1 | 120.4° | 120.0° |
| C6 | C7 | H2 | 119.8° | 120.0° |
| C8 | C7 | H2 | 119.9° | 120.0° |
| C7 | C8 | H3 | 120.3° | 120.0° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.5° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H7 | C2 | H8 | 109.5° | 109.5° |
| H7 | C2 | H9 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | C | N | 176.0° | 180.0° |
| O | C1 | N | C3 | 7.7° | 5.7° |
| O | C1 | N | C2 | 172.0° | 174.4° |
| O | C1 | C | H4 | 0.0° | 94.1° |
| O | C1 | C | H5 | 120.0° | 145.9° |
| O | C1 | C | H6 | 120.0° | 25.9° |
| C | C1 | N | C3 | 176.4° | 174.3° |
| C | C1 | N | C2 | 4.0° | 5.6° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H6 | 120.0° | 119.9° |
| C1 | C | H5 | H6 | 120.0° | 120.0° |
| C1 | N | C3 | C2 | 179.7° | 179.9° |
| C1 | N | C3 | C4 | 123.7° | 90.0° |
| N | C1 | C | H4 | 176.0° | 85.9° |
| N | C1 | C | H5 | 64.0° | 34.1° |
| N | C1 | C | H6 | 55.9° | 154.1° |
| C1 | N | C2 | H7 | 180.0° | 84.7° |
| C1 | N | C2 | H8 | 60.0° | 155.3° |
| C1 | N | C2 | H9 | 60.0° | 35.3° |
| C1 | N | C3 | H10 | 116.2° | 30.0° |
| C1 | N | C3 | H11 | 3.5° | 150.0° |
| N | C3 | C4 | H10 | 120.1° | 120.0° |
| N | C3 | C4 | H11 | 120.2° | 120.0° |
| N | C3 | C4 | C5 | 69.1° | 90.0° |
| N | C3 | C4 | C9 | 111.8° | 89.7° |
| C3 | N | C2 | H7 | 0.3° | 95.3° |
| C3 | N | C2 | H8 | 119.7° | 24.6° |
| C3 | N | C2 | H9 | 120.4° | 144.7° |
| N | C3 | H10 | H11 | 119.6° | 120.0° |
| C4 | C3 | N | C2 | 56.0° | 90.0° |
| C3 | C4 | C5 | CL1 | 4.3° | 0.3° |
| C3 | C4 | C5 | C9 | 179.2° | 179.7° |
| C3 | C4 | C9 | CL | 6.0° | 0.3° |
| C3 | C4 | C5 | C6 | 176.9° | 179.7° |
| C3 | C4 | C9 | C8 | 176.2° | 179.7° |
| C4 | C3 | H10 | H11 | 119.6° | 120.0° |
| N | C2 | H7 | H8 | 120.0° | 119.9° |
| N | C2 | H7 | H9 | 120.0° | 120.0° |
| N | C2 | H8 | H9 | 120.0° | 120.0° |
| C2 | N | C3 | H10 | 64.1° | 150.1° |
| C2 | N | C3 | H11 | 176.2° | 30.1° |
| CL1 | C5 | C4 | C6 | 178.9° | 180.0° |
| CL1 | C5 | C4 | C9 | 176.6° | 180.0° |
| CL1 | C5 | C6 | C7 | 178.3° | 180.0° |
| CL1 | C5 | C6 | H1 | 1.8° | 0.0° |
| C5 | C4 | C9 | CL | 174.9° | 180.0° |
| C5 | C4 | C9 | C8 | 2.9° | 0.0° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C4 | C5 | C6 | H1 | 179.4° | 180.0° |
| C5 | C4 | C3 | H10 | 170.8° | 150.0° |
| C5 | C4 | C3 | H11 | 51.1° | 30.0° |
| C4 | C9 | CL | C8 | 177.9° | 180.0° |
| C9 | C4 | C5 | C6 | 2.3° | 0.0° |
| C4 | C9 | C8 | C7 | 1.8° | 0.0° |
| C4 | C9 | C8 | H3 | 178.2° | 180.0° |
| C9 | C4 | C3 | H10 | 8.3° | 30.3° |
| C9 | C4 | C3 | H11 | 128.0° | 150.3° |
| CL | C9 | C8 | C7 | 176.0° | 180.0° |
| CL | C9 | C8 | H3 | 4.0° | 0.1° |
| C5 | C6 | C7 | H1 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C5 | C6 | C7 | H2 | 179.3° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | H2 | 179.9° | 180.0° |
| C6 | C7 | C8 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | H1 | 179.4° | 179.9° |
| H1 | C6 | C7 | H2 | 0.7° | 0.0° |
| H2 | C7 | C8 | H3 | 0.1° | 0.0° |
| H4 | C | H5 | H6 | 120.0° | 120.1° |
| H7 | C2 | H8 | H9 | 120.0° | 120.1° |
