QZC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C8 | C13 | sing | 1.42Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| N3 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C4 | sing | 1.35Å | 1.36Å | |
| O | S | doub | 1.42Å | 1.42Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.52Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | C14 | sing | 1.51Å | 1.52Å | |
| S | N1 | sing | 1.66Å | 1.60Å | |
| S | O1 | doub | 1.42Å | 1.42Å | |
| S | N | sing | 1.66Å | 1.60Å | |
| N1 | C20 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | N | sing | 1.47Å | 1.47Å | |
| N | C | sing | 1.46Å | 1.47Å | |
| C20 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.74Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 120.6° | 119.5° |
| C9 | C10 | C11 | 120.5° | 121.1° |
| C9 | C10 | H3 | 119.7° | 119.5° |
| C10 | C9 | H21 | 119.7° | 120.2° |
| C9 | C8 | C7 | 123.2° | 122.0° |
| C9 | C8 | C13 | 119.0° | 119.3° |
| C8 | C9 | H21 | 119.7° | 120.3° |
| C10 | C11 | C12 | 120.7° | 121.0° |
| C11 | C10 | H3 | 119.7° | 119.4° |
| C10 | C11 | H20 | 119.7° | 119.5° |
| C8 | C7 | N3 | 124.1° | 120.2° |
| C7 | C8 | C13 | 117.8° | 118.7° |
| C8 | C7 | H2 | 117.9° | 119.9° |
| C7 | N3 | C6 | 117.6° | 122.9° |
| N3 | C7 | H2 | 118.0° | 119.9° |
| C8 | C13 | C12 | 118.1° | 119.6° |
| C8 | C13 | C5 | 118.1° | 118.2° |
| C11 | C12 | C13 | 121.0° | 119.5° |
| C11 | C12 | H19 | 119.5° | 120.3° |
| C12 | C11 | H20 | 119.6° | 119.5° |
| N3 | C6 | C5 | 125.2° | 121.6° |
| N3 | C6 | H1 | 117.4° | 119.2° |
| C12 | C13 | C5 | 123.8° | 122.2° |
| C13 | C12 | H19 | 119.5° | 120.2° |
| C13 | C5 | C6 | 117.2° | 118.4° |
| C13 | C5 | N2 | 118.8° | 120.8° |
| C6 | C5 | N2 | 123.9° | 120.8° |
| C5 | C6 | H1 | 117.4° | 119.2° |
| C5 | N2 | C4 | 127.8° | 120.0° |
| C5 | N2 | H18 | 116.1° | 120.0° |
| N2 | C4 | C3 | 114.5° | 120.0° |
| N2 | C4 | O2 | 123.4° | 120.0° |
| C4 | N2 | H18 | 116.1° | 120.0° |
| O | S | N1 | 108.5° | 106.4° |
| O | S | O1 | 121.1° | 123.2° |
| O | S | N | 108.8° | 106.4° |
| C3 | C4 | O2 | 122.1° | 120.0° |
| C4 | C3 | C2 | 110.2° | 109.1° |
| C4 | C3 | C14 | 110.0° | 109.2° |
| C4 | C3 | H15 | 108.4° | 109.2° |
| C3 | C2 | N1 | 109.7° | 108.2° |
| C2 | C3 | C14 | 111.2° | 110.9° |
| C2 | C3 | H15 | 108.4° | 109.3° |
| C3 | C2 | H16 | 109.4° | 109.8° |
| C3 | C2 | H17 | 109.4° | 109.8° |
| C2 | N1 | S | 118.4° | 121.3° |
| C2 | N1 | C20 | 113.7° | 117.3° |
| N1 | C2 | H16 | 109.4° | 109.5° |
| N1 | C2 | H17 | 109.4° | 109.7° |
| C3 | C14 | C15 | 120.0° | 117.6° |
| C3 | C14 | C19 | 120.7° | 122.8° |
| C14 | C3 | H15 | 108.6° | 109.1° |
| N1 | S | O1 | 108.1° | 106.4° |
| N1 | S | N | 99.5° | 107.2° |
| S | N1 | C20 | 120.6° | 121.3° |
| O1 | S | N | 108.7° | 106.4° |
| S | N | C1 | 118.3° | 120.0° |
| S | N | C | 117.9° | 120.0° |
| N1 | C20 | C19 | 110.5° | 109.7° |
| N1 | C20 | H6 | 109.2° | 109.5° |
| N1 | C20 | H7 | 109.2° | 109.5° |
| C15 | C14 | C19 | 119.3° | 119.5° |
| C14 | C15 | C16 | 119.7° | 120.6° |
| C14 | C15 | H4 | 120.2° | 119.7° |
| C14 | C19 | C20 | 122.0° | 122.3° |
| C14 | C19 | C18 | 119.3° | 119.9° |
| C15 | C16 | CL | 119.2° | 120.1° |
| C15 | C16 | C17 | 121.7° | 119.8° |
| C16 | C15 | H4 | 120.2° | 119.7° |
| C1 | N | C | 115.2° | 120.0° |
| N | C1 | H9 | 109.5° | 109.5° |
| N | C1 | H10 | 109.5° | 109.5° |
| N | C1 | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.5° | 109.5° |
| N | C | H13 | 109.4° | 109.5° |
| N | C | H14 | 109.5° | 109.5° |
| C20 | C19 | C18 | 118.6° | 117.8° |
| C19 | C20 | H6 | 109.2° | 109.4° |
| C19 | C20 | H7 | 109.2° | 109.4° |
| C19 | C18 | C17 | 121.1° | 120.5° |
| C19 | C18 | H8 | 119.5° | 119.8° |
| CL | C16 | C17 | 119.1° | 120.1° |
| C16 | C17 | C18 | 119.0° | 119.7° |
| C16 | C17 | H5 | 120.5° | 120.2° |
| C18 | C17 | H5 | 120.5° | 120.1° |
| C17 | C18 | H8 | 119.5° | 119.7° |
| H6 | C20 | H7 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.4° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
| H16 | C2 | H17 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H21 | 180.0° | 179.9° |
| C9 | C10 | C11 | H3 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 178.7° | 179.9° |
| C10 | C9 | C8 | C13 | 1.0° | 0.1° |
| C9 | C10 | C11 | C12 | 0.9° | 0.1° |
| C9 | C10 | C11 | H20 | 179.1° | 179.9° |
| C8 | C9 | C10 | C11 | 0.1° | 0.1° |
| C9 | C8 | C7 | C13 | 179.6° | 180.0° |
| C9 | C8 | C7 | N3 | 179.7° | 180.0° |
| C9 | C8 | C13 | C12 | 1.2° | 0.0° |
| C9 | C8 | C13 | C5 | 178.3° | 180.0° |
| C9 | C8 | C7 | H2 | 0.2° | 0.0° |
| C8 | C9 | C10 | H3 | 179.8° | 180.0° |
| C10 | C11 | C12 | H20 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | H19 | 179.4° | 180.0° |
| C11 | C10 | C9 | H21 | 179.8° | 180.0° |
| C8 | C7 | N3 | H2 | 180.0° | 179.9° |
| C8 | C7 | N3 | C6 | 0.8° | 0.0° |
| C7 | C8 | C13 | C12 | 178.4° | 179.9° |
| C7 | C8 | C13 | C5 | 2.0° | 0.0° |
| C7 | C8 | C9 | H21 | 1.3° | 0.0° |
| N3 | C7 | C8 | C13 | 0.6° | 0.0° |
| C7 | N3 | C6 | C5 | 0.7° | 0.0° |
| C7 | N3 | C6 | H1 | 179.2° | 180.0° |
| C8 | C13 | C12 | C11 | 0.5° | 0.0° |
| C8 | C13 | C12 | C5 | 179.6° | 179.9° |
| C8 | C13 | C5 | C6 | 2.0° | 0.0° |
| C8 | C13 | C5 | N2 | 174.0° | 180.0° |
| C13 | C8 | C7 | H2 | 179.4° | 179.9° |
| C8 | C13 | C12 | H19 | 179.5° | 180.0° |
| C13 | C8 | C9 | H21 | 179.1° | 180.0° |
| C11 | C12 | C13 | H19 | 180.0° | 180.0° |
| C11 | C12 | C13 | C5 | 179.1° | 180.0° |
| C12 | C11 | C10 | H3 | 179.1° | 180.0° |
| N3 | C6 | C5 | C13 | 0.7° | 0.0° |
| N3 | C6 | C5 | H1 | 180.0° | 180.0° |
| N3 | C6 | C5 | N2 | 175.2° | 180.0° |
| C6 | N3 | C7 | H2 | 179.2° | 179.9° |
| C12 | C13 | C5 | C6 | 178.4° | 180.0° |
| C12 | C13 | C5 | N2 | 5.5° | 0.1° |
| C13 | C12 | C11 | H20 | 179.4° | 180.0° |
| C13 | C5 | C6 | N2 | 175.8° | 180.0° |
| C13 | C5 | N2 | C4 | 94.6° | 150.7° |
| C13 | C5 | C6 | H1 | 179.3° | 180.0° |
| C13 | C5 | N2 | H18 | 85.4° | 29.2° |
| C5 | C13 | C12 | H19 | 0.9° | 0.1° |
| C6 | C5 | N2 | C4 | 81.2° | 29.3° |
| C6 | C5 | N2 | H18 | 98.8° | 150.7° |
| C5 | N2 | C4 | H18 | 180.0° | 179.9° |
| C5 | N2 | C4 | C3 | 179.1° | 174.7° |
| C5 | N2 | C4 | O2 | 0.3° | 5.4° |
| N2 | C5 | C6 | H1 | 4.8° | 0.0° |
| N2 | C4 | C3 | O2 | 178.7° | 179.9° |
| N2 | C4 | C3 | C2 | 83.5° | 93.6° |
| N2 | C4 | C3 | C14 | 153.6° | 145.1° |
| N2 | C4 | C3 | H15 | 35.0° | 25.8° |
| O | S | N1 | C2 | 31.2° | 149.7° |
| O | S | N1 | O1 | 133.1° | 132.9° |
| O | S | N1 | N | 113.6° | 113.6° |
| O | S | O1 | N | 127.0° | 122.9° |
| O | S | N1 | C20 | 179.6° | 30.0° |
| O | S | N | C1 | 22.7° | 153.9° |
| O | S | N | C | 123.7° | 26.1° |
| C4 | C3 | C2 | C14 | 122.2° | 120.3° |
| C4 | C3 | C2 | H15 | 118.5° | 119.3° |
| C4 | C3 | C2 | N1 | 74.1° | 73.0° |
| C4 | C3 | C14 | H15 | 118.5° | 119.3° |
| C4 | C3 | C14 | C15 | 77.6° | 79.1° |
| C4 | C3 | C14 | C19 | 100.4° | 100.2° |
| C4 | C3 | C2 | H16 | 45.9° | 167.5° |
| C4 | C3 | C2 | H17 | 165.9° | 46.8° |
| C3 | C4 | N2 | H18 | 1.0° | 5.3° |
| O2 | C4 | C3 | C2 | 95.2° | 86.3° |
| O2 | C4 | C3 | C14 | 27.7° | 35.0° |
| O2 | C4 | C3 | H15 | 146.2° | 154.3° |
| O2 | C4 | N2 | H18 | 179.7° | 174.6° |
| C3 | C2 | N1 | H16 | 120.0° | 119.6° |
| C3 | C2 | N1 | H17 | 120.1° | 119.8° |
| C2 | C3 | C14 | H15 | 119.2° | 120.5° |
| C3 | C2 | N1 | S | 143.8° | 115.7° |
| C3 | C2 | N1 | C20 | 65.7° | 64.0° |
| C2 | C3 | C14 | C15 | 160.1° | 160.7° |
| C2 | C3 | C14 | C19 | 22.0° | 20.0° |
| C3 | C2 | H16 | H17 | 119.9° | 120.8° |
| N1 | C2 | C3 | C14 | 48.1° | 47.3° |
| C2 | N1 | S | C20 | 148.4° | 179.7° |
| C2 | N1 | S | O1 | 101.9° | 16.7° |
| C2 | N1 | S | N | 144.8° | 96.8° |
| C2 | N1 | C20 | C19 | 50.2° | 44.2° |
| C2 | N1 | C20 | H6 | 170.3° | 164.2° |
| C2 | N1 | C20 | H7 | 70.0° | 75.9° |
| N1 | C2 | C3 | H15 | 167.4° | 167.7° |
| N1 | C2 | H16 | H17 | 119.9° | 120.6° |
| C3 | C14 | C15 | C19 | 177.9° | 179.3° |
| C3 | C14 | C15 | C16 | 175.9° | 178.8° |
| C3 | C14 | C19 | C20 | 9.0° | 1.5° |
| C3 | C14 | C19 | C18 | 175.1° | 178.6° |
| C3 | C14 | C15 | H4 | 4.1° | 1.2° |
| C14 | C3 | C2 | H16 | 168.2° | 72.2° |
| C14 | C3 | C2 | H17 | 71.9° | 167.0° |
| N1 | S | O1 | N | 107.1° | 114.1° |
| N1 | S | N | C1 | 90.6° | 92.6° |
| N1 | S | N | C | 123.0° | 87.4° |
| S | N1 | C20 | C19 | 160.1° | 135.6° |
| S | N1 | C20 | H6 | 39.9° | 15.5° |
| S | N1 | C20 | H7 | 79.7° | 104.4° |
| S | N1 | C2 | H16 | 23.7° | 124.7° |
| S | N1 | C2 | H17 | 96.2° | 4.1° |
| O1 | S | N1 | C20 | 46.5° | 163.0° |
| O1 | S | N | C1 | 156.5° | 20.9° |
| O1 | S | N | C | 10.1° | 159.0° |
| N | S | N1 | C20 | 66.8° | 83.5° |
| S | N | C1 | C | 147.3° | 180.0° |
| S | N | C1 | H9 | 180.0° | 90.0° |
| S | N | C1 | H10 | 60.0° | 149.9° |
| S | N | C1 | H11 | 60.0° | 30.0° |
| S | N | C | H12 | 180.0° | 5.6° |
| S | N | C | H13 | 60.0° | 114.4° |
| S | N | C | H14 | 60.0° | 125.6° |
| N1 | C20 | C19 | C14 | 21.5° | 11.6° |
| N1 | C20 | C19 | H6 | 120.1° | 120.1° |
| N1 | C20 | C19 | H7 | 120.2° | 120.1° |
| N1 | C20 | C19 | C18 | 162.5° | 168.5° |
| N1 | C20 | H6 | H7 | 119.5° | 120.0° |
| C20 | N1 | C2 | H16 | 174.2° | 55.6° |
| C20 | N1 | C2 | H17 | 54.3° | 176.2° |
| C14 | C15 | C16 | H4 | 180.0° | 180.0° |
| C15 | C14 | C19 | C20 | 173.1° | 179.3° |
| C15 | C14 | C19 | C18 | 2.8° | 0.7° |
| C14 | C15 | C16 | CL | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C15 | C14 | C3 | H15 | 40.9° | 40.2° |
| C19 | C14 | C15 | C16 | 2.0° | 0.5° |
| C14 | C19 | C20 | C18 | 176.0° | 180.0° |
| C14 | C19 | C18 | C17 | 1.3° | 0.5° |
| C19 | C14 | C15 | H4 | 178.0° | 179.5° |
| C14 | C19 | C20 | H6 | 141.7° | 131.6° |
| C14 | C19 | C20 | H7 | 98.7° | 108.5° |
| C14 | C19 | C18 | H8 | 178.7° | 179.6° |
| C19 | C14 | C3 | H15 | 141.2° | 140.5° |
| C15 | C16 | CL | C17 | 179.8° | 179.9° |
| C15 | C16 | C17 | C18 | 2.0° | 0.2° |
| C15 | C16 | C17 | H5 | 178.0° | 179.8° |
| N | C1 | H9 | H10 | 120.0° | 120.0° |
| N | C1 | H9 | H11 | 120.0° | 120.0° |
| N | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | N | C | H12 | 32.6° | 174.5° |
| C1 | N | C | H13 | 87.5° | 65.6° |
| C1 | N | C | H14 | 152.6° | 54.5° |
| C | N | C1 | H9 | 32.7° | 90.0° |
| C | N | C1 | H10 | 152.7° | 30.0° |
| C | N | C1 | H11 | 87.3° | 150.0° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| N | C | H12 | H14 | 120.0° | 120.0° |
| N | C | H13 | H14 | 120.0° | 120.1° |
| C20 | C19 | C18 | C17 | 174.8° | 179.5° |
| C19 | C20 | H6 | H7 | 119.5° | 119.8° |
| C20 | C19 | C18 | H8 | 5.2° | 0.4° |
| C19 | C18 | C17 | C16 | 1.1° | 0.0° |
| C19 | C18 | C17 | H8 | 180.0° | 179.9° |
| C19 | C18 | C17 | H5 | 178.9° | 180.0° |
| C18 | C19 | C20 | H6 | 42.4° | 48.4° |
| C18 | C19 | C20 | H7 | 77.3° | 71.4° |
| CL | C16 | C17 | C18 | 178.2° | 179.7° |
| CL | C16 | C15 | H4 | 0.2° | 0.1° |
| CL | C16 | C17 | H5 | 1.8° | 0.3° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C17 | C16 | C15 | H4 | 179.6° | 180.0° |
| C16 | C17 | C18 | H8 | 178.9° | 179.9° |
| H3 | C10 | C11 | H20 | 0.9° | 0.0° |
| H3 | C10 | C9 | H21 | 0.2° | 0.1° |
| H5 | C17 | C18 | H8 | 1.1° | 0.1° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H15 | C3 | C2 | H16 | 72.6° | 48.2° |
| H15 | C3 | C2 | H17 | 47.3° | 72.6° |
| H19 | C12 | C11 | H20 | 0.6° | 0.0° |
