73Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| C2 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.38Å | Aromatic |
| N2 | C3 | sing | 1.47Å | 1.45Å | |
| N2 | C4 | sing | 1.34Å | 1.31Å | Aromatic |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C4 | N3 | sing | 1.37Å | 1.40Å | Aromatic |
| C4 | C12 | doub | 1.41Å | 1.47Å | Aromatic |
| N3 | O1 | sing | 1.42Å | 1.35Å | |
| N3 | C5 | sing | 1.39Å | 1.37Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | C10 | doub | 1.40Å | 1.45Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.39Å | 1.44Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | CL | sing | 1.74Å | 1.70Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.48Å | 1.45Å | Aromatic |
| C11 | O2 | doub | 1.22Å | 1.28Å | |
| C11 | C12 | sing | 1.47Å | 1.39Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.4° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C1 | C2 | N1 | 125.4° | 126.1° |
| C1 | C2 | C12 | 126.2° | 126.0° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| N1 | C2 | C12 | 108.4° | 107.9° |
| C2 | N1 | N2 | 108.9° | 109.4° |
| C2 | C12 | C4 | 105.5° | 107.6° |
| C2 | C12 | C11 | 135.9° | 131.9° |
| N1 | N2 | C3 | 124.5° | 125.8° |
| N1 | N2 | C4 | 110.0° | 108.5° |
| C3 | N2 | C4 | 125.5° | 125.8° |
| N2 | C3 | H31 | 109.5° | 109.5° |
| N2 | C3 | H32 | 109.4° | 109.4° |
| N2 | C3 | H33 | 109.5° | 109.4° |
| N2 | C4 | N3 | 133.1° | 131.4° |
| N2 | C4 | C12 | 107.1° | 106.7° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| H31 | C3 | H33 | 109.5° | 109.5° |
| H32 | C3 | H33 | 109.5° | 109.5° |
| N3 | C4 | C12 | 119.7° | 121.9° |
| C4 | N3 | O1 | 119.7° | 120.3° |
| C4 | N3 | C5 | 122.7° | 119.4° |
| C4 | C12 | C11 | 118.6° | 120.5° |
| O1 | N3 | C5 | 117.6° | 120.3° |
| N3 | O1 | HO1 | 109.5° | 106.8° |
| N3 | C5 | C6 | 126.0° | 119.0° |
| N3 | C5 | C10 | 119.0° | 121.9° |
| C6 | C5 | C10 | 114.9° | 119.1° |
| C5 | C6 | C7 | 124.5° | 120.1° |
| C5 | C6 | H6 | 117.7° | 119.9° |
| C5 | C10 | C9 | 120.6° | 120.2° |
| C5 | C10 | C11 | 119.3° | 119.9° |
| C7 | C6 | H6 | 117.7° | 119.9° |
| C6 | C7 | C8 | 119.5° | 120.7° |
| C6 | C7 | H7 | 120.3° | 119.6° |
| C8 | C7 | H7 | 120.2° | 119.6° |
| C7 | C8 | CL | 122.7° | 119.9° |
| C7 | C8 | C9 | 118.1° | 120.2° |
| CL | C8 | C9 | 119.1° | 119.9° |
| C8 | C9 | C10 | 122.3° | 119.7° |
| C8 | C9 | H9 | 118.9° | 120.1° |
| C10 | C9 | H9 | 118.9° | 120.1° |
| C9 | C10 | C11 | 120.1° | 119.9° |
| C10 | C11 | O2 | 120.0° | 122.7° |
| C10 | C11 | C12 | 120.6° | 114.7° |
| O2 | C11 | C12 | 119.3° | 122.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 119.9° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | N1 | C12 | 179.8° | 180.0° |
| C1 | C2 | N1 | N2 | 179.7° | 180.0° |
| C1 | C2 | C12 | C4 | 179.6° | 179.9° |
| C1 | C2 | C12 | C11 | 0.2° | 0.2° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H11 | C1 | C2 | N1 | 72.5° | 90.0° |
| H11 | C1 | C2 | C12 | 107.3° | 90.0° |
| H12 | C1 | C2 | N1 | 47.5° | 150.0° |
| H12 | C1 | C2 | C12 | 132.7° | 30.0° |
| H13 | C1 | C2 | N1 | 167.5° | 30.0° |
| H13 | C1 | C2 | C12 | 12.7° | 150.0° |
| C2 | N1 | N2 | C3 | 180.0° | 179.9° |
| C2 | N1 | N2 | C4 | 0.1° | 0.2° |
| N1 | C2 | C12 | C4 | 0.2° | 0.1° |
| N1 | C2 | C12 | C11 | 179.9° | 179.8° |
| C12 | C2 | N1 | N2 | 0.1° | 0.0° |
| C2 | C12 | C4 | N2 | 0.3° | 0.2° |
| C2 | C12 | C4 | N3 | 179.6° | 179.4° |
| C2 | C12 | C4 | C11 | 179.9° | 179.7° |
| C2 | C12 | C11 | C10 | 179.5° | 170.2° |
| C2 | C12 | C11 | O2 | 0.3° | 9.8° |
| N1 | N2 | C3 | C4 | 179.9° | 179.7° |
| N1 | N2 | C3 | H31 | 135.0° | 90.0° |
| N1 | N2 | C3 | H32 | 105.1° | 150.0° |
| N1 | N2 | C3 | H33 | 15.0° | 30.0° |
| N1 | N2 | C4 | N3 | 179.7° | 179.4° |
| N1 | N2 | C4 | C12 | 0.2° | 0.3° |
| N2 | C3 | H31 | H32 | 120.0° | 120.0° |
| N2 | C3 | H31 | H33 | 120.0° | 120.0° |
| N2 | C3 | H32 | H33 | 120.0° | 120.0° |
| C3 | N2 | C4 | N3 | 0.3° | 0.9° |
| C3 | N2 | C4 | C12 | 179.9° | 180.0° |
| C4 | N2 | C3 | H31 | 44.9° | 90.3° |
| C4 | N2 | C3 | H32 | 75.0° | 29.7° |
| C4 | N2 | C3 | H33 | 164.9° | 149.7° |
| N2 | C4 | N3 | C12 | 179.8° | 179.0° |
| N2 | C4 | N3 | O1 | 0.0° | 10.2° |
| N2 | C4 | N3 | C5 | 179.7° | 169.5° |
| N2 | C4 | C12 | C11 | 179.8° | 180.0° |
| H31 | C3 | H32 | H33 | 120.0° | 120.0° |
| C4 | N3 | O1 | C5 | 179.8° | 179.7° |
| C4 | N3 | O1 | HO1 | 14.8° | 90.5° |
| C4 | N3 | C5 | C6 | 179.5° | 168.9° |
| C4 | N3 | C5 | C10 | 0.4° | 11.3° |
| N3 | C4 | C12 | C11 | 0.3° | 0.8° |
| C12 | C4 | N3 | O1 | 179.9° | 168.8° |
| C12 | C4 | N3 | C5 | 0.1° | 11.6° |
| C4 | C12 | C11 | C10 | 0.3° | 9.4° |
| C4 | C12 | C11 | O2 | 179.9° | 170.6° |
| O1 | N3 | C5 | C6 | 0.2° | 10.8° |
| O1 | N3 | C5 | C10 | 179.8° | 169.0° |
| C5 | N3 | O1 | HO1 | 164.9° | 89.9° |
| N3 | C5 | C6 | C10 | 179.9° | 179.8° |
| N3 | C5 | C6 | C7 | 180.0° | 179.7° |
| N3 | C5 | C6 | H6 | 0.0° | 0.3° |
| N3 | C5 | C10 | C9 | 179.8° | 179.7° |
| N3 | C5 | C10 | C11 | 0.3° | 0.4° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C5 | C10 | C9 | 0.2° | 0.1° |
| C6 | C5 | C10 | C11 | 179.6° | 179.8° |
| C10 | C5 | C6 | C7 | 0.0° | 0.0° |
| C10 | C5 | C6 | H6 | 180.0° | 179.9° |
| C5 | C10 | C9 | C8 | 0.2° | 0.1° |
| C5 | C10 | C9 | C11 | 179.8° | 179.9° |
| C5 | C10 | C9 | H9 | 179.8° | 179.9° |
| C5 | C10 | C11 | O2 | 179.8° | 170.4° |
| C5 | C10 | C11 | C12 | 0.0° | 9.6° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | CL | 179.9° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| H6 | C6 | C7 | C8 | 179.8° | 180.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| C7 | C8 | CL | C9 | 179.9° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| H7 | C7 | C8 | CL | 0.1° | 0.1° |
| H7 | C7 | C8 | C9 | 179.8° | 180.0° |
| CL | C8 | C9 | C10 | 179.9° | 180.0° |
| CL | C8 | C9 | H9 | 0.0° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.6° | 179.8° |
| C9 | C10 | C11 | O2 | 0.0° | 9.7° |
| C9 | C10 | C11 | C12 | 179.8° | 170.3° |
| H9 | C9 | C10 | C11 | 0.4° | 0.2° |
| C10 | C11 | O2 | C12 | 179.8° | 180.0° |
