ZQ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C8 | sing | 1.74Å | 1.72Å | |
| C8 | C9 | doub | 1.38Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| N | S | sing | 1.66Å | 1.64Å | |
| S | O3 | doub | 1.42Å | 1.43Å | |
| S | O4 | doub | 1.42Å | 1.43Å | |
| S | C11 | sing | 1.76Å | 1.76Å | |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C14 | sing | 1.33Å | 1.34Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.50Å | |
| C15 | N1 | sing | 1.35Å | 1.34Å | |
| C15 | O2 | doub | 1.22Å | 1.22Å | |
| O | C17 | doub | 1.21Å | 1.34Å | |
| N1 | C16 | sing | 1.46Å | 1.44Å | |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C17 | O1 | sing | 1.34Å | 1.20Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C8 | C9 | 118.3° | 120.0° |
| CL | C8 | C7 | 119.0° | 120.0° |
| C9 | C8 | C7 | 122.5° | 120.0° |
| C8 | C9 | C10 | 118.8° | 120.0° |
| C8 | C9 | H19 | 120.6° | 120.1° |
| C8 | C7 | C6 | 118.6° | 120.0° |
| C8 | C7 | H20 | 120.7° | 120.0° |
| C9 | C10 | C5 | 120.8° | 120.0° |
| C9 | C10 | H7 | 119.6° | 120.0° |
| C10 | C9 | H19 | 120.6° | 119.9° |
| C7 | C6 | C5 | 120.9° | 120.0° |
| C7 | C6 | H6 | 119.5° | 120.0° |
| C6 | C7 | H20 | 120.7° | 120.0° |
| C10 | C5 | C6 | 118.3° | 120.0° |
| C10 | C5 | C4 | 120.3° | 120.0° |
| C5 | C10 | H7 | 119.6° | 120.0° |
| C6 | C5 | C4 | 121.3° | 120.0° |
| C5 | C6 | H6 | 119.6° | 119.9° |
| C5 | C4 | C | 113.5° | 109.5° |
| C5 | C4 | C3 | 111.1° | 109.5° |
| C5 | C4 | H5 | 107.5° | 109.4° |
| C | C4 | C3 | 109.6° | 109.6° |
| C4 | C | C1 | 111.7° | 109.3° |
| C | C4 | H5 | 107.5° | 109.5° |
| C4 | C | H17 | 108.9° | 109.5° |
| C4 | C | H18 | 108.9° | 109.5° |
| C4 | C3 | C2 | 110.4° | 109.3° |
| C4 | C3 | H3 | 109.2° | 109.5° |
| C4 | C3 | H4 | 109.2° | 109.5° |
| C3 | C4 | H5 | 107.5° | 109.5° |
| C | C1 | N | 110.9° | 108.8° |
| C | C1 | H15 | 109.1° | 109.6° |
| C | C1 | H16 | 109.2° | 109.7° |
| C1 | C | H17 | 108.9° | 109.5° |
| C1 | C | H18 | 108.9° | 109.5° |
| C3 | C2 | N | 112.5° | 108.8° |
| C3 | C2 | H1 | 108.7° | 109.6° |
| C3 | C2 | H2 | 108.7° | 109.7° |
| C2 | C3 | H3 | 109.2° | 109.5° |
| C2 | C3 | H4 | 109.2° | 109.5° |
| C1 | N | C2 | 111.8° | 118.7° |
| C1 | N | S | 114.9° | 120.6° |
| N | C1 | H15 | 109.1° | 109.5° |
| N | C1 | H16 | 109.1° | 109.6° |
| C2 | N | S | 114.0° | 120.7° |
| N | C2 | H1 | 108.7° | 109.6° |
| N | C2 | H2 | 108.7° | 109.5° |
| N | S | O3 | 106.6° | 106.4° |
| N | S | O4 | 105.6° | 106.4° |
| N | S | C11 | 111.3° | 107.2° |
| O3 | S | O4 | 120.0° | 123.2° |
| O3 | S | C11 | 107.0° | 106.4° |
| O4 | S | C11 | 106.4° | 106.4° |
| S | C11 | C12 | 120.2° | 120.3° |
| S | C11 | C18 | 121.1° | 120.3° |
| C12 | C11 | C18 | 118.6° | 119.4° |
| C11 | C12 | C13 | 119.2° | 118.4° |
| C11 | C12 | H14 | 120.4° | 120.7° |
| C11 | C18 | N2 | 123.1° | 120.9° |
| C11 | C18 | H8 | 118.5° | 119.5° |
| C12 | C13 | C14 | 118.4° | 119.1° |
| C12 | C13 | H13 | 120.8° | 120.4° |
| C13 | C12 | H14 | 120.3° | 120.8° |
| C18 | N2 | C14 | 118.0° | 121.7° |
| N2 | C18 | H8 | 118.4° | 119.6° |
| C13 | C14 | N2 | 122.5° | 120.5° |
| C13 | C14 | C15 | 119.0° | 119.7° |
| C14 | C13 | H13 | 120.8° | 120.5° |
| N2 | C14 | C15 | 118.3° | 119.7° |
| C14 | C15 | N1 | 116.9° | 120.0° |
| C14 | C15 | O2 | 122.1° | 120.0° |
| N1 | C15 | O2 | 120.9° | 120.0° |
| C15 | N1 | C16 | 121.3° | 120.0° |
| C15 | N1 | H9 | 119.4° | 120.0° |
| O | C17 | C16 | 116.5° | 120.0° |
| O | C17 | O1 | 118.5° | 120.0° |
| N1 | C16 | C17 | 115.8° | 109.5° |
| C16 | N1 | H9 | 119.3° | 120.0° |
| N1 | C16 | H10 | 107.9° | 109.4° |
| N1 | C16 | H11 | 107.8° | 109.5° |
| C16 | C17 | O1 | 124.6° | 120.1° |
| C17 | C16 | H10 | 107.9° | 109.5° |
| C17 | C16 | H11 | 107.9° | 109.5° |
| C17 | O1 | H12 | 109.5° | 117.0° |
| H1 | C2 | H2 | 109.4° | 109.6° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H15 | C1 | H16 | 109.5° | 109.6° |
| H17 | C | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C8 | C9 | C7 | 175.4° | 179.8° |
| CL | C8 | C9 | C10 | 172.6° | 180.0° |
| CL | C8 | C7 | C6 | 174.0° | 180.0° |
| CL | C8 | C9 | H19 | 7.4° | 0.1° |
| CL | C8 | C7 | H20 | 6.0° | 0.3° |
| C8 | C9 | C10 | H19 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 1.4° | 0.3° |
| C8 | C9 | C10 | C5 | 1.7° | 0.0° |
| C8 | C9 | C10 | H7 | 178.3° | 180.0° |
| C9 | C8 | C7 | H20 | 178.6° | 180.0° |
| C7 | C8 | C9 | C10 | 2.8° | 0.3° |
| C8 | C7 | C6 | H20 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 1.1° | 0.0° |
| C8 | C7 | C6 | H6 | 178.8° | 180.0° |
| C7 | C8 | C9 | H19 | 177.2° | 179.7° |
| C9 | C10 | C5 | H7 | 180.0° | 180.0° |
| C9 | C10 | C5 | C6 | 0.8° | 0.2° |
| C9 | C10 | C5 | C4 | 179.7° | 180.0° |
| C7 | C6 | C5 | C10 | 2.2° | 0.2° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 178.3° | 180.0° |
| C10 | C5 | C6 | C4 | 179.6° | 179.7° |
| C10 | C5 | C4 | C | 65.9° | 59.7° |
| C10 | C5 | C4 | C3 | 58.1° | 60.4° |
| C10 | C5 | C4 | H5 | 175.4° | 179.7° |
| C10 | C5 | C6 | H6 | 177.8° | 179.8° |
| C5 | C10 | C9 | H19 | 178.3° | 180.0° |
| C6 | C5 | C4 | C | 113.6° | 120.0° |
| C6 | C5 | C4 | C3 | 122.3° | 119.9° |
| C6 | C5 | C4 | H5 | 5.1° | 0.0° |
| C6 | C5 | C10 | H7 | 179.2° | 179.8° |
| C5 | C6 | C7 | H20 | 178.9° | 179.7° |
| C5 | C4 | C | C3 | 124.8° | 120.0° |
| C5 | C4 | C | H5 | 118.7° | 119.9° |
| C5 | C4 | C3 | H5 | 117.3° | 119.9° |
| C5 | C4 | C | C1 | 179.8° | 178.6° |
| C5 | C4 | C3 | C2 | 178.9° | 178.6° |
| C5 | C4 | C3 | H3 | 58.7° | 61.4° |
| C5 | C4 | C3 | H4 | 61.0° | 58.6° |
| C4 | C5 | C6 | H6 | 1.8° | 0.1° |
| C4 | C5 | C10 | H7 | 0.3° | 0.1° |
| C5 | C4 | C | H17 | 59.5° | 61.5° |
| C5 | C4 | C | H18 | 59.9° | 58.6° |
| C | C4 | C3 | H5 | 116.5° | 120.1° |
| C4 | C | C1 | H17 | 120.3° | 119.9° |
| C4 | C | C1 | H18 | 120.3° | 120.0° |
| C | C4 | C3 | C2 | 54.9° | 61.4° |
| C4 | C | C1 | N | 55.2° | 54.6° |
| C | C4 | C3 | H3 | 175.0° | 58.6° |
| C | C4 | C3 | H4 | 65.3° | 178.7° |
| C4 | C | C1 | H15 | 175.4° | 65.1° |
| C4 | C | C1 | H16 | 65.0° | 174.5° |
| C4 | C | H17 | H18 | 119.0° | 120.1° |
| C3 | C4 | C | C1 | 55.0° | 61.4° |
| C4 | C3 | C2 | H3 | 120.2° | 120.0° |
| C4 | C3 | C2 | H4 | 120.1° | 120.0° |
| C4 | C3 | C2 | N | 56.6° | 54.7° |
| C4 | C3 | C2 | H1 | 63.9° | 65.1° |
| C4 | C3 | C2 | H2 | 177.1° | 174.5° |
| C4 | C3 | H3 | H4 | 119.6° | 120.1° |
| C3 | C4 | C | H17 | 65.3° | 58.6° |
| C3 | C4 | C | H18 | 175.3° | 178.7° |
| C | C1 | N | H15 | 120.2° | 119.8° |
| C | C1 | N | H16 | 120.2° | 120.0° |
| C | C1 | N | C2 | 55.4° | 53.6° |
| C | C1 | N | S | 172.6° | 126.4° |
| C1 | C | C4 | H5 | 61.5° | 58.7° |
| C | C1 | H15 | H16 | 119.4° | 120.5° |
| C1 | C | H17 | H18 | 119.0° | 120.1° |
| C3 | C2 | N | C1 | 56.9° | 53.6° |
| C3 | C2 | N | H1 | 120.5° | 119.9° |
| C3 | C2 | N | H2 | 120.5° | 119.9° |
| C3 | C2 | N | S | 170.6° | 126.3° |
| C3 | C2 | H1 | H2 | 118.6° | 120.4° |
| C2 | C3 | H3 | H4 | 119.6° | 120.0° |
| C2 | C3 | C4 | H5 | 61.6° | 58.7° |
| C1 | N | C2 | S | 132.5° | 180.0° |
| C1 | N | S | O3 | 45.5° | 23.6° |
| C1 | N | S | O4 | 174.2° | 156.5° |
| C1 | N | S | C11 | 70.8° | 90.0° |
| C1 | N | C2 | H1 | 63.6° | 66.2° |
| C1 | N | C2 | H2 | 177.4° | 173.5° |
| N | C1 | H15 | H16 | 119.3° | 120.2° |
| N | C1 | C | H17 | 65.1° | 65.3° |
| N | C1 | C | H18 | 175.6° | 174.6° |
| C2 | N | S | O3 | 176.5° | 156.4° |
| C2 | N | S | O4 | 54.8° | 23.5° |
| C2 | N | S | C11 | 60.2° | 90.0° |
| N | C2 | H1 | H2 | 118.6° | 120.2° |
| N | C2 | C3 | H3 | 176.8° | 65.3° |
| N | C2 | C3 | H4 | 63.5° | 174.7° |
| C2 | N | C1 | H15 | 175.6° | 66.2° |
| C2 | N | C1 | H16 | 64.9° | 173.6° |
| N | S | O3 | O4 | 119.8° | 122.9° |
| N | S | O3 | C11 | 119.2° | 114.1° |
| N | S | O4 | C11 | 118.4° | 114.1° |
| N | S | C11 | C12 | 85.5° | 90.0° |
| N | S | C11 | C18 | 90.3° | 89.7° |
| S | N | C2 | H1 | 68.9° | 113.8° |
| S | N | C2 | H2 | 50.1° | 6.4° |
| S | N | C1 | H15 | 52.4° | 113.8° |
| S | N | C1 | H16 | 67.2° | 6.4° |
| O3 | S | O4 | C11 | 121.4° | 122.9° |
| O3 | S | C11 | C12 | 30.6° | 23.6° |
| O3 | S | C11 | C18 | 153.6° | 156.7° |
| O4 | S | C11 | C12 | 160.0° | 156.5° |
| O4 | S | C11 | C18 | 24.2° | 23.8° |
| S | C11 | C12 | C18 | 175.9° | 179.7° |
| S | C11 | C12 | C13 | 176.0° | 179.7° |
| S | C11 | C18 | N2 | 174.1° | 179.8° |
| S | C11 | C18 | H8 | 5.9° | 0.3° |
| S | C11 | C12 | H14 | 4.0° | 0.3° |
| C11 | C12 | C13 | H14 | 180.0° | 179.9° |
| C12 | C11 | C18 | N2 | 1.7° | 0.1° |
| C11 | C12 | C13 | C14 | 1.2° | 0.0° |
| C12 | C11 | C18 | H8 | 178.3° | 180.0° |
| C11 | C12 | C13 | H13 | 178.9° | 179.9° |
| C18 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C18 | N2 | H8 | 180.0° | 180.0° |
| C11 | C18 | N2 | C14 | 2.3° | 0.1° |
| C18 | C11 | C12 | H14 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | N2 | 0.6° | 0.0° |
| C12 | C13 | C14 | C15 | 175.7° | 180.0° |
| C18 | N2 | C14 | C13 | 1.1° | 0.1° |
| C18 | N2 | C14 | C15 | 174.1° | 180.0° |
| C13 | C14 | N2 | C15 | 175.2° | 180.0° |
| C13 | C14 | C15 | N1 | 177.4° | 180.0° |
| C13 | C14 | C15 | O2 | 1.2° | 0.0° |
| C14 | C13 | C12 | H14 | 178.8° | 180.0° |
| N2 | C14 | C15 | N1 | 2.0° | 0.0° |
| N2 | C14 | C15 | O2 | 174.2° | 180.0° |
| C14 | N2 | C18 | H8 | 177.7° | 180.0° |
| N2 | C14 | C13 | H13 | 179.4° | 179.9° |
| C14 | C15 | N1 | O2 | 176.3° | 180.0° |
| C14 | C15 | N1 | C16 | 179.7° | 180.0° |
| C14 | C15 | N1 | H9 | 0.3° | 0.0° |
| C15 | C14 | C13 | H13 | 4.3° | 0.1° |
| C15 | N1 | C16 | H9 | 180.0° | 180.0° |
| C15 | N1 | C16 | C17 | 63.5° | 180.0° |
| C15 | N1 | C16 | H10 | 175.6° | 60.0° |
| C15 | N1 | C16 | H11 | 57.4° | 60.0° |
| O2 | C15 | N1 | C16 | 3.4° | 0.0° |
| O2 | C15 | N1 | H9 | 176.6° | 180.0° |
| O | C17 | C16 | N1 | 17.7° | 0.0° |
| O | C17 | C16 | O1 | 172.2° | 180.0° |
| O | C17 | C16 | H10 | 103.3° | 120.0° |
| O | C17 | C16 | H11 | 138.6° | 120.0° |
| O | C17 | O1 | H12 | 0.0° | 0.1° |
| N1 | C16 | C17 | H10 | 120.9° | 120.0° |
| N1 | C16 | C17 | H11 | 120.9° | 120.0° |
| N1 | C16 | C17 | O1 | 154.6° | 180.0° |
| N1 | C16 | H10 | H11 | 117.1° | 120.0° |
| C17 | C16 | N1 | H9 | 116.5° | 0.0° |
| C17 | C16 | H10 | H11 | 117.1° | 120.0° |
| C16 | C17 | O1 | H12 | 172.1° | 180.0° |
| O1 | C17 | C16 | H10 | 84.5° | 60.0° |
| O1 | C17 | C16 | H11 | 33.7° | 59.9° |
| H1 | C2 | C3 | H3 | 56.3° | 174.8° |
| H1 | C2 | C3 | H4 | 176.0° | 54.8° |
| H2 | C2 | C3 | H3 | 62.8° | 54.5° |
| H2 | C2 | C3 | H4 | 56.9° | 65.5° |
| H3 | C3 | C4 | H5 | 58.5° | 178.7° |
| H4 | C3 | C4 | H5 | 178.3° | 61.3° |
| H5 | C4 | C | H17 | 178.2° | 178.6° |
| H5 | C4 | C | H18 | 58.8° | 61.2° |
| H6 | C6 | C7 | H20 | 1.2° | 0.3° |
| H7 | C10 | C9 | H19 | 1.7° | 0.1° |
| H9 | N1 | C16 | H10 | 4.4° | 120.0° |
| H9 | N1 | C16 | H11 | 122.6° | 120.1° |
| H13 | C13 | C12 | H14 | 1.1° | 0.0° |
| H15 | C1 | C | H17 | 55.1° | 174.9° |
| H15 | C1 | C | H18 | 64.2° | 54.8° |
| H16 | C1 | C | H17 | 174.7° | 54.6° |
| H16 | C1 | C | H18 | 55.4° | 65.5° |
