Q69
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | N | sing | 1.35Å | 1.34Å | |
| CL1 | C8 | sing | 1.74Å | 1.74Å | |
| N | C1 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| O | C | sing | 1.43Å | 1.42Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| O | H8 | sing | 0.97Å | 0.95Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | O1 | 119.8° | 119.9° |
| C3 | C2 | N | 117.5° | 120.0° |
| C2 | C3 | H10 | 109.5° | 109.5° |
| C2 | C3 | H11 | 109.5° | 109.5° |
| C2 | C3 | H12 | 109.4° | 109.5° |
| O1 | C2 | N | 122.6° | 120.1° |
| C2 | N | C1 | 123.1° | 120.0° |
| C2 | N | H9 | 118.5° | 120.0° |
| CL1 | C8 | C9 | 118.8° | 120.1° |
| CL1 | C8 | C7 | 119.3° | 120.0° |
| N | C1 | C4 | 112.7° | 109.5° |
| N | C1 | C | 108.6° | 109.5° |
| N | C1 | H5 | 108.9° | 109.5° |
| C1 | N | H9 | 118.4° | 120.0° |
| C9 | C8 | C7 | 121.8° | 120.0° |
| C8 | C9 | C4 | 119.6° | 120.1° |
| C8 | C9 | H4 | 120.2° | 120.0° |
| C8 | C7 | C6 | 118.6° | 120.0° |
| C8 | C7 | H3 | 120.7° | 120.0° |
| C9 | C4 | C1 | 120.2° | 120.0° |
| C9 | C4 | C5 | 118.9° | 119.9° |
| C4 | C9 | H4 | 120.2° | 119.9° |
| C7 | C6 | C5 | 120.3° | 120.0° |
| C7 | C6 | H2 | 119.9° | 120.0° |
| C6 | C7 | H3 | 120.7° | 120.0° |
| C4 | C1 | C | 110.2° | 109.4° |
| C1 | C4 | C5 | 120.9° | 120.0° |
| C4 | C1 | H5 | 108.2° | 109.5° |
| C1 | C | O | 111.6° | 109.5° |
| C | C1 | H5 | 108.1° | 109.5° |
| C1 | C | H6 | 108.9° | 109.5° |
| C1 | C | H7 | 108.9° | 109.5° |
| C4 | C5 | C6 | 120.7° | 120.1° |
| C4 | C5 | H1 | 119.6° | 120.0° |
| C6 | C5 | H1 | 119.7° | 119.9° |
| C5 | C6 | H2 | 119.9° | 120.0° |
| O | C | H6 | 108.9° | 109.5° |
| O | C | H7 | 108.9° | 109.4° |
| C | O | H8 | 109.5° | 114.0° |
| H6 | C | H7 | 109.5° | 109.4° |
| H10 | C3 | H11 | 109.5° | 109.4° |
| H10 | C3 | H12 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | O1 | N | 177.6° | 180.0° |
| C3 | C2 | N | C1 | 177.4° | 180.0° |
| C3 | C2 | N | H9 | 2.6° | 0.1° |
| C2 | C3 | H10 | H11 | 120.0° | 120.0° |
| C2 | C3 | H10 | H12 | 120.0° | 120.0° |
| C2 | C3 | H11 | H12 | 120.0° | 120.0° |
| O1 | C2 | N | C1 | 4.9° | 0.0° |
| O1 | C2 | N | H9 | 175.1° | 180.0° |
| O1 | C2 | C3 | H10 | 0.0° | 90.0° |
| O1 | C2 | C3 | H11 | 120.0° | 150.0° |
| O1 | C2 | C3 | H12 | 120.0° | 30.0° |
| C2 | N | C1 | H9 | 180.0° | 179.9° |
| C2 | N | C1 | C4 | 88.9° | 155.0° |
| C2 | N | C1 | C | 148.6° | 85.0° |
| C2 | N | C1 | H5 | 31.1° | 35.0° |
| N | C2 | C3 | H10 | 177.7° | 89.9° |
| N | C2 | C3 | H11 | 57.7° | 30.0° |
| N | C2 | C3 | H12 | 62.2° | 150.0° |
| CL1 | C8 | C9 | C7 | 177.7° | 180.0° |
| CL1 | C8 | C9 | C4 | 177.0° | 180.0° |
| CL1 | C8 | C7 | C6 | 175.5° | 180.0° |
| CL1 | C8 | C7 | H3 | 4.6° | 0.0° |
| CL1 | C8 | C9 | H4 | 3.0° | 0.1° |
| N | C1 | C4 | C9 | 25.4° | 40.3° |
| N | C1 | C4 | C | 121.6° | 120.0° |
| N | C1 | C4 | H5 | 120.4° | 120.0° |
| N | C1 | C | H5 | 118.0° | 120.0° |
| N | C1 | C4 | C5 | 152.4° | 140.0° |
| N | C1 | C | O | 54.6° | 64.9° |
| N | C1 | C | H6 | 65.7° | 175.0° |
| N | C1 | C | H7 | 175.0° | 55.0° |
| C8 | C9 | C4 | H4 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 2.3° | 0.0° |
| C8 | C9 | C4 | C1 | 176.3° | 179.8° |
| C8 | C9 | C4 | C5 | 1.6° | 0.0° |
| C9 | C8 | C7 | H3 | 177.7° | 180.0° |
| C7 | C8 | C9 | C4 | 0.7° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 1.4° | 0.1° |
| C8 | C7 | C6 | H2 | 178.5° | 180.0° |
| C7 | C8 | C9 | H4 | 179.3° | 179.9° |
| C9 | C4 | C1 | C5 | 177.9° | 179.7° |
| C9 | C4 | C1 | C | 96.1° | 79.7° |
| C9 | C4 | C5 | C6 | 2.4° | 0.0° |
| C9 | C4 | C5 | H1 | 177.6° | 180.0° |
| C9 | C4 | C1 | H5 | 145.9° | 160.3° |
| C7 | C6 | C5 | C4 | 0.9° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 179.9° |
| C7 | C6 | C5 | H1 | 179.1° | 180.0° |
| C4 | C1 | C | H5 | 118.1° | 120.0° |
| C1 | C4 | C5 | C6 | 175.5° | 179.7° |
| C4 | C1 | C | O | 178.6° | 55.1° |
| C1 | C4 | C5 | H1 | 4.5° | 0.2° |
| C1 | C4 | C9 | H4 | 3.7° | 0.3° |
| C4 | C1 | C | H6 | 58.2° | 65.0° |
| C4 | C1 | C | H7 | 61.1° | 175.0° |
| C4 | C1 | N | H9 | 91.1° | 25.0° |
| C | C1 | C4 | C5 | 86.0° | 100.0° |
| C1 | C | O | H6 | 120.3° | 120.1° |
| C1 | C | O | H7 | 120.3° | 120.0° |
| C1 | C | H6 | H7 | 119.0° | 120.0° |
| C1 | C | O | H8 | 180.0° | 180.0° |
| C | C1 | N | H9 | 31.4° | 95.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H2 | 179.1° | 180.0° |
| C5 | C4 | C9 | H4 | 178.4° | 179.9° |
| C5 | C4 | C1 | H5 | 32.0° | 20.0° |
| C5 | C6 | C7 | H3 | 178.5° | 180.0° |
| O | C | C1 | H5 | 63.4° | 175.0° |
| O | C | H6 | H7 | 119.0° | 119.9° |
| H1 | C5 | C6 | H2 | 0.8° | 0.1° |
| H2 | C6 | C7 | H3 | 1.5° | 0.1° |
| H5 | C1 | C | H6 | 176.3° | 54.9° |
| H5 | C1 | C | H7 | 57.0° | 65.0° |
| H5 | C1 | N | H9 | 148.9° | 145.0° |
| H6 | C | O | H8 | 59.7° | 59.9° |
| H7 | C | O | H8 | 59.7° | 60.0° |
| H10 | C3 | H11 | H12 | 120.0° | 120.0° |
