85Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | N1 | sing | 1.35Å | 1.34Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C14 | sing | 1.40Å | 1.42Å | |
| N2 | C13 | sing | 1.35Å | 1.36Å | |
| N1 | C12 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | sing | 1.54Å | 1.53Å | |
| C14 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | O2 | doub | 1.21Å | 1.22Å | |
| C11 | C4 | sing | 1.55Å | 1.53Å | |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.74Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C1 | CL | sing | 1.80Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C1 | 122.4° | 120.0° |
| O1 | C2 | N1 | 120.2° | 120.0° |
| C1 | C2 | N1 | 117.4° | 120.0° |
| C2 | C1 | H13 | 108.2° | 109.5° |
| C2 | C1 | H14 | 108.2° | 109.5° |
| C2 | C1 | CL | 114.6° | 109.5° |
| C2 | N1 | C12 | 121.3° | 125.7° |
| C2 | N1 | C3 | 125.8° | 125.6° |
| C16 | C15 | C14 | 120.0° | 119.9° |
| C15 | C16 | C17 | 120.9° | 120.1° |
| C16 | C15 | H16 | 120.0° | 120.1° |
| C15 | C16 | H17 | 119.6° | 120.0° |
| C15 | C14 | N2 | 117.8° | 120.1° |
| C15 | C14 | C19 | 119.7° | 119.9° |
| C14 | C15 | H16 | 120.0° | 120.0° |
| C16 | C17 | C18 | 118.6° | 120.1° |
| C17 | C16 | H17 | 119.6° | 119.9° |
| C16 | C17 | H18 | 120.7° | 120.0° |
| C14 | N2 | C13 | 129.0° | 120.0° |
| N2 | C14 | C19 | 122.5° | 120.0° |
| C14 | N2 | H10 | 115.5° | 120.0° |
| N2 | C13 | C12 | 114.3° | 120.0° |
| N2 | C13 | O2 | 124.6° | 119.9° |
| C13 | N2 | H10 | 115.5° | 120.0° |
| C12 | N1 | C3 | 112.9° | 108.7° |
| N1 | C12 | C13 | 111.8° | 109.9° |
| N1 | C12 | C11 | 102.4° | 107.3° |
| N1 | C12 | H9 | 110.8° | 110.0° |
| N1 | C3 | C4 | 101.8° | 104.8° |
| N1 | C3 | H11 | 111.4° | 110.4° |
| N1 | C3 | H12 | 111.4° | 110.3° |
| C13 | C12 | C11 | 112.0° | 109.9° |
| C12 | C13 | O2 | 121.1° | 120.1° |
| C13 | C12 | H9 | 109.9° | 109.9° |
| C12 | C11 | C4 | 102.5° | 102.9° |
| C12 | C11 | H3 | 111.2° | 110.8° |
| C12 | C11 | H4 | 111.2° | 110.9° |
| C11 | C12 | H9 | 109.8° | 109.9° |
| C14 | C19 | C18 | 118.8° | 119.9° |
| C14 | C19 | H19 | 120.6° | 120.1° |
| C17 | C18 | C19 | 122.0° | 120.0° |
| C17 | C18 | CL1 | 119.3° | 120.0° |
| C18 | C17 | H18 | 120.7° | 119.9° |
| C11 | C4 | C3 | 102.0° | 101.6° |
| C11 | C4 | C5 | 116.1° | 111.0° |
| C11 | C4 | H1 | 108.0° | 111.0° |
| C4 | C11 | H3 | 111.2° | 110.7° |
| C4 | C11 | H4 | 111.2° | 110.7° |
| C3 | C4 | C5 | 114.2° | 111.0° |
| C3 | C4 | H1 | 107.9° | 111.0° |
| C4 | C3 | H11 | 111.4° | 110.4° |
| C4 | C3 | H12 | 111.3° | 110.5° |
| C19 | C18 | CL1 | 118.7° | 120.0° |
| C18 | C19 | H19 | 120.6° | 120.0° |
| C4 | C5 | C10 | 120.9° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C5 | C4 | H1 | 108.2° | 110.9° |
| C5 | C10 | C9 | 121.0° | 120.0° |
| C10 | C5 | C6 | 118.1° | 120.0° |
| C5 | C10 | H8 | 119.5° | 119.9° |
| C10 | C9 | C8 | 120.1° | 120.0° |
| C10 | C9 | H7 | 120.0° | 120.1° |
| C9 | C10 | H8 | 119.5° | 120.0° |
| C5 | C6 | C7 | 120.8° | 120.0° |
| C5 | C6 | H2 | 119.6° | 120.0° |
| C9 | C8 | C7 | 119.7° | 120.0° |
| C9 | C8 | H6 | 120.1° | 120.0° |
| C8 | C9 | H7 | 119.9° | 119.9° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C7 | C6 | H2 | 119.6° | 120.0° |
| C6 | C7 | H5 | 119.9° | 120.0° |
| C8 | C7 | H5 | 119.9° | 120.1° |
| C7 | C8 | H6 | 120.1° | 120.0° |
| H3 | C11 | H4 | 109.5° | 110.6° |
| H11 | C3 | H12 | 109.5° | 110.4° |
| H13 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | CL | 108.2° | 109.5° |
| H14 | C1 | CL | 108.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C1 | N1 | 179.6° | 180.0° |
| O1 | C2 | N1 | C12 | 6.3° | 0.0° |
| O1 | C2 | N1 | C3 | 173.8° | 180.0° |
| O1 | C2 | C1 | H13 | 123.5° | 120.0° |
| O1 | C2 | C1 | H14 | 118.1° | 120.0° |
| O1 | C2 | C1 | CL | 2.7° | 0.1° |
| C1 | C2 | N1 | C12 | 174.1° | 180.0° |
| C1 | C2 | N1 | C3 | 5.7° | 0.1° |
| C2 | C1 | H13 | H14 | 117.7° | 120.0° |
| C2 | C1 | H13 | CL | 124.6° | 120.0° |
| C2 | C1 | H14 | CL | 124.6° | 120.0° |
| C2 | N1 | C12 | C3 | 179.9° | 180.0° |
| C2 | N1 | C12 | C13 | 70.2° | 59.5° |
| C2 | N1 | C12 | C11 | 169.8° | 178.9° |
| C2 | N1 | C3 | C4 | 163.6° | 155.9° |
| C2 | N1 | C12 | H9 | 52.8° | 61.6° |
| C2 | N1 | C3 | H11 | 44.8° | 85.3° |
| C2 | N1 | C3 | H12 | 77.7° | 37.0° |
| N1 | C2 | C1 | H13 | 56.1° | 60.0° |
| N1 | C2 | C1 | H14 | 62.4° | 60.0° |
| N1 | C2 | C1 | CL | 176.9° | 180.0° |
| C16 | C15 | C14 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C15 | C14 | N2 | 180.0° | 179.8° |
| C16 | C15 | C14 | C19 | 0.0° | 0.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H18 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C15 | C14 | N2 | C19 | 180.0° | 179.7° |
| C15 | C14 | N2 | C13 | 178.9° | 146.4° |
| C15 | C14 | C19 | C18 | 0.0° | 0.0° |
| C15 | C14 | N2 | H10 | 1.1° | 33.6° |
| C14 | C15 | C16 | H17 | 180.0° | 180.0° |
| C15 | C14 | C19 | H19 | 180.0° | 179.7° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | CL1 | 180.0° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C14 | N2 | C13 | H10 | 180.0° | 180.0° |
| C14 | N2 | C13 | C12 | 177.2° | 174.7° |
| C14 | N2 | C13 | O2 | 2.0° | 5.3° |
| N2 | C14 | C19 | C18 | 180.0° | 179.8° |
| N2 | C14 | C15 | H16 | 0.0° | 0.3° |
| N2 | C14 | C19 | H19 | 0.0° | 0.0° |
| N2 | C13 | C12 | N1 | 138.0° | 162.2° |
| N2 | C13 | C12 | O2 | 179.2° | 180.0° |
| N2 | C13 | C12 | C11 | 107.8° | 80.0° |
| C13 | N2 | C14 | C19 | 1.1° | 33.3° |
| N2 | C13 | C12 | H9 | 14.5° | 41.0° |
| N1 | C12 | C13 | C11 | 114.2° | 117.8° |
| N1 | C12 | C13 | H9 | 123.5° | 121.2° |
| N1 | C12 | C11 | H9 | 117.7° | 119.6° |
| N1 | C12 | C13 | O2 | 42.8° | 17.8° |
| N1 | C12 | C11 | C4 | 32.7° | 22.1° |
| C12 | N1 | C3 | C4 | 16.3° | 24.1° |
| N1 | C12 | C11 | H3 | 86.2° | 140.5° |
| N1 | C12 | C11 | H4 | 151.6° | 96.2° |
| C12 | N1 | C3 | H11 | 135.1° | 94.7° |
| C12 | N1 | C3 | H12 | 102.4° | 143.0° |
| C3 | N1 | C12 | C13 | 109.7° | 120.5° |
| C3 | N1 | C12 | C11 | 10.3° | 1.1° |
| N1 | C3 | C4 | C11 | 36.0° | 37.0° |
| N1 | C3 | C4 | H11 | 118.8° | 118.8° |
| N1 | C3 | C4 | H12 | 118.7° | 118.8° |
| N1 | C3 | C4 | C5 | 162.0° | 155.1° |
| N1 | C3 | C4 | H1 | 77.5° | 81.1° |
| C3 | N1 | C12 | H9 | 127.3° | 118.5° |
| N1 | C3 | H11 | H12 | 123.6° | 122.2° |
| C13 | C12 | C11 | H9 | 122.3° | 121.0° |
| C13 | C12 | C11 | C4 | 87.2° | 97.3° |
| C13 | C12 | C11 | H3 | 153.9° | 21.1° |
| C13 | C12 | C11 | H4 | 31.7° | 144.4° |
| C12 | C13 | N2 | H10 | 2.8° | 5.2° |
| C11 | C12 | C13 | O2 | 71.4° | 100.0° |
| C12 | C11 | C4 | H3 | 118.9° | 118.4° |
| C12 | C11 | C4 | H4 | 118.9° | 118.5° |
| C12 | C11 | C4 | C3 | 43.1° | 35.5° |
| C12 | C11 | C4 | C5 | 167.9° | 153.6° |
| C12 | C11 | C4 | H1 | 70.5° | 82.6° |
| C12 | C11 | H3 | H4 | 123.2° | 123.4° |
| C14 | C19 | C18 | C17 | 0.1° | 0.0° |
| C14 | C19 | C18 | H19 | 180.0° | 179.7° |
| C14 | C19 | C18 | CL1 | 180.0° | 180.0° |
| C19 | C14 | N2 | H10 | 178.9° | 146.7° |
| C19 | C14 | C15 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | CL1 | 179.9° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 180.0° | 179.7° |
| O2 | C13 | C12 | H9 | 166.3° | 139.0° |
| O2 | C13 | N2 | H10 | 178.0° | 174.7° |
| C11 | C4 | C3 | C5 | 126.0° | 118.1° |
| C11 | C4 | C3 | H1 | 113.6° | 118.1° |
| C11 | C4 | C5 | H1 | 121.5° | 123.9° |
| C11 | C4 | C5 | C10 | 22.2° | 57.1° |
| C11 | C4 | C5 | C6 | 157.8° | 123.2° |
| C4 | C11 | H3 | H4 | 123.3° | 123.1° |
| C4 | C11 | C12 | H9 | 150.4° | 141.8° |
| C11 | C4 | C3 | H11 | 154.8° | 81.9° |
| C11 | C4 | C3 | H12 | 82.7° | 155.8° |
| C3 | C4 | C5 | H1 | 120.3° | 123.9° |
| C3 | C4 | C5 | C10 | 96.0° | 55.2° |
| C3 | C4 | C5 | C6 | 84.0° | 124.6° |
| C3 | C4 | C11 | H3 | 75.8° | 153.9° |
| C3 | C4 | C11 | H4 | 162.0° | 83.1° |
| C4 | C3 | H11 | H12 | 123.6° | 122.4° |
| C19 | C18 | C17 | H18 | 179.9° | 179.9° |
| CL1 | C18 | C17 | H18 | 0.0° | 0.1° |
| CL1 | C18 | C19 | H19 | 0.0° | 0.3° |
| C4 | C5 | C10 | C6 | 180.0° | 179.8° |
| C4 | C5 | C10 | C9 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | C6 | H2 | 0.2° | 0.0° |
| C5 | C4 | C11 | H3 | 49.0° | 88.0° |
| C5 | C4 | C11 | H4 | 73.2° | 35.0° |
| C4 | C5 | C10 | H8 | 0.1° | 0.1° |
| C5 | C4 | C3 | H11 | 79.2° | 36.3° |
| C5 | C4 | C3 | H12 | 43.3° | 86.1° |
| C5 | C10 | C9 | H8 | 180.0° | 179.8° |
| C5 | C10 | C9 | C8 | 0.0° | 0.5° |
| C10 | C5 | C6 | C7 | 0.2° | 0.2° |
| C10 | C5 | C4 | H1 | 143.7° | 179.0° |
| C10 | C5 | C6 | H2 | 179.8° | 179.8° |
| C5 | C10 | C9 | H7 | 180.0° | 179.7° |
| C9 | C10 | C5 | C6 | 0.1° | 0.5° |
| C10 | C9 | C8 | H7 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.0° | 0.2° |
| C10 | C9 | C8 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C5 | C4 | H1 | 36.3° | 0.7° |
| C5 | C6 | C7 | H5 | 179.8° | 180.0° |
| C6 | C5 | C10 | H8 | 179.9° | 179.7° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 179.9° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.7° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H6 | 179.9° | 180.0° |
| C8 | C7 | C6 | H2 | 179.8° | 179.9° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| H1 | C4 | C11 | H3 | 170.7° | 35.8° |
| H1 | C4 | C11 | H4 | 48.4° | 158.9° |
| H1 | C4 | C3 | H11 | 41.2° | 160.1° |
| H1 | C4 | C3 | H12 | 163.7° | 37.7° |
| H2 | C6 | C7 | H5 | 0.2° | 0.0° |
| H3 | C11 | C12 | H9 | 31.6° | 99.9° |
| H4 | C11 | C12 | H9 | 90.7° | 23.4° |
| H5 | C7 | C8 | H6 | 0.1° | 0.1° |
| H6 | C8 | C9 | H7 | 0.0° | 0.0° |
| H7 | C9 | C10 | H8 | 0.0° | 0.0° |
| H13 | C1 | H14 | CL | 117.7° | 120.0° |
| H16 | C15 | C16 | H17 | 0.0° | 0.0° |
| H17 | C16 | C17 | H18 | 0.0° | 0.1° |
