QAC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.40Å | |
| C3 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | O1 | sing | 1.43Å | 1.41Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.36Å | |
| C8 | N1 | sing | 1.35Å | 1.36Å | |
| C8 | O2 | doub | 1.22Å | 1.22Å | |
| N1 | C9 | sing | 1.46Å | 1.43Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | O3 | doub | 1.21Å | 1.24Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | OXT | sing | 1.34Å | 1.35Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C7 | 123.5° | 119.8° |
| C1 | C2 | C3 | 118.9° | 120.2° |
| C2 | C1 | H1 | 118.3° | 120.1° |
| C1 | C2 | H2 | 120.5° | 119.9° |
| C1 | C7 | C6 | 118.0° | 119.7° |
| C1 | C7 | C8 | 122.0° | 120.2° |
| C7 | C1 | H1 | 118.2° | 120.1° |
| C2 | C3 | C4 | 117.4° | 119.9° |
| C2 | C3 | C5 | 117.2° | 120.3° |
| C3 | C2 | H2 | 120.5° | 119.9° |
| C4 | C3 | C5 | 125.1° | 119.9° |
| C3 | C4 | O1 | 112.1° | 109.5° |
| C3 | C4 | H3 | 108.8° | 109.5° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| C3 | C5 | C6 | 123.4° | 120.2° |
| C3 | C5 | H6 | 118.3° | 119.9° |
| O1 | C4 | H3 | 108.8° | 109.4° |
| O1 | C4 | H4 | 108.8° | 109.5° |
| C4 | O1 | H5 | 109.5° | 114.0° |
| C5 | C6 | C7 | 118.8° | 119.8° |
| C6 | C5 | H6 | 118.3° | 120.0° |
| C5 | C6 | H7 | 120.6° | 120.1° |
| C6 | C7 | C8 | 119.8° | 120.1° |
| C7 | C6 | H7 | 120.6° | 120.1° |
| C7 | C8 | N1 | 117.4° | 120.0° |
| C7 | C8 | O2 | 118.0° | 120.0° |
| N1 | C8 | O2 | 124.6° | 120.0° |
| C8 | N1 | C9 | 124.6° | 120.0° |
| C8 | N1 | H8 | 117.7° | 120.0° |
| N1 | C9 | C10 | 106.6° | 109.5° |
| C9 | N1 | H8 | 117.7° | 120.0° |
| N1 | C9 | H9 | 110.2° | 109.5° |
| N1 | C9 | H10 | 110.2° | 109.5° |
| C9 | C10 | C11 | 109.5° | 109.5° |
| C10 | C9 | H9 | 110.2° | 109.4° |
| C10 | C9 | H10 | 110.2° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| C9 | C10 | H12 | 109.4° | 109.5° |
| C10 | C11 | O3 | 121.7° | 120.0° |
| C11 | C10 | H11 | 109.5° | 109.5° |
| C11 | C10 | H12 | 109.5° | 109.5° |
| C10 | C11 | OXT | 112.9° | 120.0° |
| O3 | C11 | OXT | 125.0° | 120.0° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| C11 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C7 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 176.8° | 180.0° |
| C1 | C2 | C3 | C5 | 2.2° | 0.1° |
| C2 | C1 | C7 | C6 | 1.6° | 0.1° |
| C2 | C1 | C7 | C8 | 177.2° | 180.0° |
| C7 | C1 | C2 | C3 | 1.1° | 0.1° |
| C1 | C7 | C6 | C5 | 3.3° | 0.0° |
| C1 | C7 | C6 | C8 | 175.7° | 180.0° |
| C1 | C7 | C8 | N1 | 21.0° | 180.0° |
| C1 | C7 | C8 | O2 | 156.1° | 0.0° |
| C7 | C1 | C2 | H2 | 178.9° | 180.0° |
| C1 | C7 | C6 | H7 | 176.7° | 180.0° |
| C2 | C3 | C4 | C5 | 174.1° | 179.9° |
| C2 | C3 | C4 | O1 | 135.5° | 90.0° |
| C2 | C3 | C5 | C6 | 4.1° | 0.1° |
| C3 | C2 | C1 | H1 | 178.9° | 179.7° |
| C2 | C3 | C4 | H3 | 104.1° | 150.0° |
| C2 | C3 | C4 | H4 | 15.1° | 30.1° |
| C2 | C3 | C5 | H6 | 175.8° | 179.9° |
| C3 | C4 | O1 | H3 | 120.4° | 120.0° |
| C3 | C4 | O1 | H4 | 120.4° | 120.1° |
| C4 | C3 | C5 | C6 | 178.2° | 180.0° |
| C4 | C3 | C2 | H2 | 3.2° | 0.1° |
| C3 | C4 | H3 | H4 | 118.8° | 120.0° |
| C3 | C4 | O1 | H5 | 180.0° | 180.0° |
| C4 | C3 | C5 | H6 | 1.7° | 0.0° |
| C5 | C3 | C4 | O1 | 50.4° | 89.9° |
| C3 | C5 | C6 | H6 | 180.0° | 180.0° |
| C3 | C5 | C6 | C7 | 4.7° | 0.1° |
| C5 | C3 | C2 | H2 | 177.8° | 180.0° |
| C5 | C3 | C4 | H3 | 70.0° | 30.0° |
| C5 | C3 | C4 | H4 | 170.8° | 150.0° |
| C3 | C5 | C6 | H7 | 175.2° | 179.9° |
| O1 | C4 | H3 | H4 | 118.8° | 120.0° |
| C5 | C6 | C7 | H7 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.0° | 180.0° |
| C6 | C7 | C8 | N1 | 163.5° | 0.0° |
| C6 | C7 | C8 | O2 | 19.4° | 180.0° |
| C6 | C7 | C1 | H1 | 178.4° | 179.7° |
| C7 | C6 | C5 | H6 | 175.2° | 179.9° |
| C7 | C8 | N1 | O2 | 176.9° | 180.0° |
| C7 | C8 | N1 | C9 | 179.4° | 180.0° |
| C8 | C7 | C1 | H1 | 2.8° | 0.3° |
| C8 | C7 | C6 | H7 | 1.0° | 0.0° |
| C7 | C8 | N1 | H8 | 0.6° | 0.0° |
| C8 | N1 | C9 | H8 | 180.0° | 180.0° |
| C8 | N1 | C9 | C10 | 69.3° | 180.0° |
| C8 | N1 | C9 | H9 | 50.2° | 60.0° |
| C8 | N1 | C9 | H10 | 171.1° | 60.0° |
| O2 | C8 | N1 | C9 | 2.5° | 0.0° |
| O2 | C8 | N1 | H8 | 177.5° | 180.0° |
| N1 | C9 | C10 | H9 | 119.5° | 120.0° |
| N1 | C9 | C10 | H10 | 119.6° | 120.0° |
| N1 | C9 | C10 | C11 | 76.0° | 180.0° |
| N1 | C9 | H9 | H10 | 121.4° | 120.0° |
| N1 | C9 | C10 | H11 | 44.0° | 60.0° |
| N1 | C9 | C10 | H12 | 164.0° | 60.0° |
| C9 | C10 | C11 | H11 | 120.0° | 120.0° |
| C9 | C10 | C11 | H12 | 120.0° | 120.0° |
| C9 | C10 | C11 | O3 | 5.7° | 0.0° |
| C10 | C9 | N1 | H8 | 110.6° | 0.0° |
| C10 | C9 | H9 | H10 | 121.3° | 120.0° |
| C9 | C10 | H11 | H12 | 120.0° | 120.0° |
| C9 | C10 | C11 | OXT | 178.7° | 180.0° |
| C10 | C11 | O3 | OXT | 172.1° | 179.9° |
| C11 | C10 | C9 | H9 | 164.4° | 60.0° |
| C11 | C10 | C9 | H10 | 43.5° | 60.0° |
| C11 | C10 | H11 | H12 | 120.0° | 120.0° |
| C10 | C11 | OXT | HXT | 172.7° | 179.9° |
| O3 | C11 | C10 | H11 | 114.3° | 120.0° |
| O3 | C11 | C10 | H12 | 125.7° | 120.1° |
| O3 | C11 | OXT | HXT | 0.0° | 0.0° |
| H1 | C1 | C2 | H2 | 1.1° | 0.4° |
| H3 | C4 | O1 | H5 | 59.6° | 60.0° |
| H4 | C4 | O1 | H5 | 59.6° | 60.0° |
| H6 | C5 | C6 | H7 | 4.8° | 0.0° |
| H8 | N1 | C9 | H9 | 129.8° | 120.0° |
| H8 | N1 | C9 | H10 | 8.9° | 120.0° |
| H9 | C9 | C10 | H11 | 75.5° | 180.0° |
| H9 | C9 | C10 | H12 | 44.4° | 60.0° |
| H10 | C9 | C10 | H11 | 163.5° | 60.0° |
| H10 | C9 | C10 | H12 | 76.5° | 180.0° |
| H11 | C10 | C11 | OXT | 58.7° | 60.0° |
| H12 | C10 | C11 | OXT | 61.3° | 60.0° |
