OQZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.55Å | 1.51Å | |
| C11 | N1 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.55Å | 1.52Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C | sing | 1.53Å | 1.54Å | |
| C | N | sing | 1.47Å | 1.47Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C9 | C2 | sing | 1.54Å | 1.54Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| O | C3 | doub | 1.21Å | 1.22Å | |
| C3 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C4 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C5 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C5 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| S | C8 | sing | 1.76Å | 1.72Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.34Å | 1.34Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.71Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 1.01Å | 1.00Å | |
| N | H9 | sing | 1.01Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 120.2° | 120.0° |
| C15 | C14 | C13 | 120.8° | 120.0° |
| C15 | C14 | H3 | 119.6° | 120.0° |
| C14 | C15 | H4 | 119.9° | 120.0° |
| C15 | C16 | C17 | 119.6° | 120.0° |
| C16 | C15 | H4 | 119.9° | 120.0° |
| C15 | C16 | H5 | 120.2° | 120.0° |
| C14 | C13 | C12 | 120.7° | 120.0° |
| C14 | C13 | C18 | 118.5° | 120.0° |
| C13 | C14 | H3 | 119.6° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C17 | C16 | H5 | 120.2° | 120.0° |
| C16 | C17 | H6 | 119.9° | 120.0° |
| C10 | C11 | N1 | 102.8° | 104.8° |
| C11 | C10 | C9 | 104.3° | 101.6° |
| C11 | C10 | H12 | 110.8° | 111.0° |
| C11 | C10 | H13 | 110.8° | 111.0° |
| C10 | C11 | H14 | 111.1° | 110.4° |
| C10 | C11 | H15 | 111.1° | 110.3° |
| C11 | N1 | C1 | 128.4° | 125.6° |
| C11 | N1 | C2 | 112.3° | 108.7° |
| N1 | C11 | H14 | 111.1° | 110.4° |
| N1 | C11 | H15 | 111.1° | 110.4° |
| C10 | C9 | C2 | 104.7° | 102.9° |
| C9 | C10 | H12 | 110.8° | 111.0° |
| C9 | C10 | H13 | 110.8° | 111.0° |
| C10 | C9 | H21 | 110.6° | 110.7° |
| C10 | C9 | H22 | 110.7° | 110.7° |
| C12 | C13 | C18 | 120.8° | 120.0° |
| C13 | C12 | C | 114.2° | 109.5° |
| C13 | C12 | H1 | 108.3° | 109.5° |
| C13 | C12 | H2 | 108.3° | 109.5° |
| C13 | C18 | C17 | 120.7° | 120.0° |
| C13 | C18 | H7 | 119.6° | 120.0° |
| C12 | C | N | 111.4° | 109.5° |
| C12 | C | C1 | 108.8° | 109.5° |
| C | C12 | H1 | 108.3° | 109.4° |
| C | C12 | H2 | 108.3° | 109.5° |
| C12 | C | H11 | 108.8° | 109.4° |
| N | C | C1 | 108.9° | 109.5° |
| C | N | H8 | 109.5° | 111.0° |
| C | N | H9 | 109.5° | 111.0° |
| N | C | H11 | 109.8° | 109.5° |
| C | C1 | N1 | 118.5° | 120.0° |
| C | C1 | O1 | 120.1° | 120.0° |
| C1 | C | H11 | 109.1° | 109.5° |
| C18 | C17 | H6 | 119.9° | 120.0° |
| C17 | C18 | H7 | 119.7° | 120.0° |
| C1 | N1 | C2 | 119.2° | 125.7° |
| N1 | C1 | O1 | 121.4° | 120.0° |
| N1 | C2 | C9 | 103.5° | 107.3° |
| N1 | C2 | C3 | 113.5° | 109.8° |
| N1 | C2 | H16 | 110.1° | 110.0° |
| C9 | C2 | C3 | 111.1° | 109.9° |
| C9 | C2 | H16 | 109.2° | 109.9° |
| C2 | C9 | H21 | 110.7° | 110.7° |
| C2 | C9 | H22 | 110.6° | 110.8° |
| C2 | C3 | O | 121.1° | 120.0° |
| C2 | C3 | N2 | 116.4° | 119.9° |
| C3 | C2 | H16 | 109.3° | 109.9° |
| O | C3 | N2 | 122.5° | 120.0° |
| C3 | N2 | C4 | 121.2° | 120.0° |
| C3 | N2 | H23 | 119.4° | 120.0° |
| N2 | C4 | C5 | 105.6° | 109.5° |
| N2 | C4 | H17 | 110.4° | 109.4° |
| N2 | C4 | H18 | 110.4° | 109.5° |
| C4 | N2 | H23 | 119.4° | 120.0° |
| C4 | C5 | S | 124.7° | 125.2° |
| C4 | C5 | C6 | 123.7° | 125.2° |
| C5 | C4 | H17 | 110.4° | 109.5° |
| C5 | C4 | H18 | 110.4° | 109.5° |
| S | C5 | C6 | 111.5° | 109.6° |
| C5 | S | C8 | 88.9° | 91.0° |
| C5 | C6 | C7 | 114.5° | 114.9° |
| C5 | C6 | H19 | 122.7° | 122.5° |
| S | C8 | C7 | 113.4° | 109.6° |
| S | C8 | CL | 120.3° | 125.2° |
| C6 | C7 | C8 | 111.6° | 114.9° |
| C7 | C6 | H19 | 122.7° | 122.5° |
| C6 | C7 | H20 | 124.2° | 122.6° |
| C7 | C8 | CL | 126.3° | 125.2° |
| C8 | C7 | H20 | 124.2° | 122.5° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H8 | N | H9 | 109.5° | 111.0° |
| H12 | C10 | H13 | 109.5° | 110.9° |
| H14 | C11 | H15 | 109.5° | 110.5° |
| H17 | C4 | H18 | 109.5° | 109.4° |
| H21 | C9 | H22 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H4 | 180.0° | 180.0° |
| C15 | C14 | C13 | H3 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.7° | 0.0° |
| C15 | C14 | C13 | C12 | 177.5° | 180.0° |
| C15 | C14 | C13 | C18 | 0.6° | 0.3° |
| C14 | C15 | C16 | H5 | 179.3° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.1° |
| C15 | C16 | C17 | H5 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.2° |
| C16 | C15 | C14 | H3 | 179.7° | 180.0° |
| C15 | C16 | C17 | H6 | 179.7° | 180.0° |
| C14 | C13 | C12 | C18 | 178.0° | 179.7° |
| C14 | C13 | C12 | C | 92.0° | 89.7° |
| C14 | C13 | C18 | C17 | 1.0° | 0.5° |
| C14 | C13 | C12 | H1 | 28.7° | 30.3° |
| C14 | C13 | C12 | H2 | 147.3° | 150.3° |
| C13 | C14 | C15 | H4 | 179.7° | 179.9° |
| C14 | C13 | C18 | H7 | 179.0° | 179.7° |
| C16 | C17 | C18 | C13 | 0.6° | 0.5° |
| C16 | C17 | C18 | H6 | 180.0° | 179.8° |
| C17 | C16 | C15 | H4 | 179.3° | 180.0° |
| C16 | C17 | C18 | H7 | 179.4° | 179.8° |
| C10 | C11 | N1 | H14 | 118.9° | 118.8° |
| C10 | C11 | N1 | H15 | 118.9° | 118.8° |
| C11 | C10 | C9 | H12 | 119.2° | 118.1° |
| C11 | C10 | C9 | H13 | 119.2° | 118.1° |
| C10 | C11 | N1 | C1 | 156.0° | 155.9° |
| C10 | C11 | N1 | C2 | 21.0° | 24.1° |
| C11 | C10 | C9 | C2 | 34.5° | 35.5° |
| C11 | C10 | H12 | H13 | 122.4° | 123.9° |
| C10 | C11 | H14 | H15 | 123.1° | 122.3° |
| C11 | C10 | C9 | H21 | 153.7° | 153.9° |
| C11 | C10 | C9 | H22 | 84.7° | 82.9° |
| N1 | C11 | C10 | C9 | 33.5° | 37.0° |
| C11 | N1 | C1 | C | 2.0° | 0.1° |
| C11 | N1 | C1 | C2 | 176.7° | 179.9° |
| C11 | N1 | C2 | C9 | 0.2° | 1.1° |
| C11 | N1 | C1 | O1 | 179.5° | 180.0° |
| C11 | N1 | C2 | C3 | 120.8° | 118.4° |
| N1 | C11 | C10 | H12 | 85.6° | 81.1° |
| N1 | C11 | C10 | H13 | 152.7° | 155.1° |
| N1 | C11 | H14 | H15 | 123.1° | 122.4° |
| C11 | N1 | C2 | H16 | 116.4° | 120.6° |
| C10 | C9 | C2 | N1 | 21.3° | 22.2° |
| C10 | C9 | C2 | H21 | 119.2° | 118.4° |
| C10 | C9 | C2 | H22 | 119.2° | 118.3° |
| C10 | C9 | C2 | C3 | 143.5° | 141.6° |
| C9 | C10 | H12 | H13 | 122.4° | 123.9° |
| C9 | C10 | C11 | H14 | 85.4° | 81.8° |
| C9 | C10 | C11 | H15 | 152.4° | 155.8° |
| C10 | C9 | C2 | H16 | 95.9° | 97.4° |
| C10 | C9 | H21 | H22 | 122.2° | 123.2° |
| C13 | C12 | C | H1 | 120.7° | 120.0° |
| C13 | C12 | C | H2 | 120.7° | 120.0° |
| C13 | C12 | C | N | 177.0° | 65.0° |
| C13 | C12 | C | C1 | 56.9° | 175.0° |
| C12 | C13 | C18 | C17 | 177.1° | 179.8° |
| C13 | C12 | H1 | H2 | 117.8° | 120.0° |
| C12 | C13 | C14 | H3 | 2.5° | 0.0° |
| C12 | C13 | C18 | H7 | 2.9° | 0.0° |
| C13 | C12 | C | H11 | 61.9° | 55.0° |
| C18 | C13 | C12 | C | 86.0° | 90.0° |
| C13 | C18 | C17 | H7 | 180.0° | 179.7° |
| C18 | C13 | C12 | H1 | 153.3° | 150.0° |
| C18 | C13 | C12 | H2 | 34.7° | 30.0° |
| C18 | C13 | C14 | H3 | 179.4° | 179.7° |
| C13 | C18 | C17 | H6 | 179.4° | 179.7° |
| C12 | C | N | C1 | 120.0° | 120.1° |
| C12 | C | N | H11 | 120.6° | 120.0° |
| C12 | C | C1 | H11 | 118.6° | 120.0° |
| C12 | C | C1 | N1 | 98.4° | 79.9° |
| C12 | C | C1 | O1 | 80.1° | 100.0° |
| C | C12 | H1 | H2 | 117.8° | 120.0° |
| C12 | C | N | H8 | 180.0° | 60.0° |
| C12 | C | N | H9 | 60.0° | 176.0° |
| N | C | C1 | H11 | 119.8° | 120.0° |
| N | C | C1 | N1 | 140.0° | 160.0° |
| N | C | C1 | O1 | 41.4° | 20.1° |
| N | C | C12 | H1 | 62.3° | 55.0° |
| N | C | C12 | H2 | 56.3° | 175.0° |
| C | N | H8 | H9 | 120.0° | 123.9° |
| C | C1 | N1 | O1 | 178.5° | 179.9° |
| C | C1 | N1 | C2 | 174.7° | 180.0° |
| C1 | C | C12 | H1 | 177.6° | 65.0° |
| C1 | C | C12 | H2 | 63.8° | 55.0° |
| C1 | C | N | H8 | 60.0° | 60.0° |
| C1 | C | N | H9 | 179.9° | 63.9° |
| C18 | C17 | C16 | H5 | 179.7° | 179.8° |
| C1 | N1 | C2 | C9 | 177.5° | 179.0° |
| C1 | N1 | C2 | C3 | 61.9° | 61.6° |
| N1 | C1 | C | H11 | 20.2° | 40.0° |
| C1 | N1 | C11 | H14 | 85.1° | 85.3° |
| C1 | N1 | C11 | H15 | 37.1° | 37.1° |
| C1 | N1 | C2 | H16 | 60.9° | 59.5° |
| N1 | C2 | C9 | C3 | 122.2° | 119.4° |
| N1 | C2 | C9 | H16 | 117.2° | 119.6° |
| C2 | N1 | C1 | O1 | 3.8° | 0.1° |
| N1 | C2 | C3 | H16 | 123.3° | 121.1° |
| N1 | C2 | C3 | O | 32.5° | 0.5° |
| N1 | C2 | C3 | N2 | 149.8° | 179.5° |
| C2 | N1 | C11 | H14 | 98.0° | 94.7° |
| C2 | N1 | C11 | H15 | 139.9° | 142.9° |
| N1 | C2 | C9 | H21 | 140.5° | 140.6° |
| N1 | C2 | C9 | H22 | 97.9° | 96.1° |
| C9 | C2 | C3 | H16 | 120.6° | 121.1° |
| C9 | C2 | C3 | O | 83.7° | 118.3° |
| C9 | C2 | C3 | N2 | 94.1° | 61.7° |
| C2 | C9 | C10 | H12 | 84.7° | 82.6° |
| C2 | C9 | C10 | H13 | 153.6° | 153.6° |
| C2 | C9 | H21 | H22 | 122.2° | 123.3° |
| O1 | C1 | C | H11 | 161.3° | 140.1° |
| C2 | C3 | O | N2 | 177.7° | 180.0° |
| C2 | C3 | N2 | C4 | 163.6° | 180.0° |
| C3 | C2 | C9 | H21 | 97.3° | 100.1° |
| C3 | C2 | C9 | H22 | 24.2° | 23.3° |
| C2 | C3 | N2 | H23 | 16.4° | 0.0° |
| O | C3 | N2 | C4 | 14.2° | 0.0° |
| O | C3 | C2 | H16 | 155.7° | 120.7° |
| O | C3 | N2 | H23 | 165.8° | 180.0° |
| C3 | N2 | C4 | H23 | 180.0° | 180.0° |
| C3 | N2 | C4 | C5 | 167.5° | 180.0° |
| N2 | C3 | C2 | H16 | 26.5° | 59.3° |
| C3 | N2 | C4 | H17 | 48.1° | 60.0° |
| C3 | N2 | C4 | H18 | 73.1° | 59.9° |
| N2 | C4 | C5 | H17 | 119.4° | 120.0° |
| N2 | C4 | C5 | H18 | 119.4° | 120.0° |
| N2 | C4 | C5 | S | 114.5° | 90.0° |
| N2 | C4 | C5 | C6 | 61.3° | 90.3° |
| N2 | C4 | H17 | H18 | 121.8° | 120.0° |
| C4 | C5 | S | C6 | 176.3° | 179.7° |
| C4 | C5 | S | C8 | 175.2° | 179.9° |
| C4 | C5 | C6 | C7 | 175.6° | 180.0° |
| C5 | C4 | H17 | H18 | 121.8° | 120.1° |
| C4 | C5 | C6 | H19 | 4.4° | 0.1° |
| C5 | C4 | N2 | H23 | 12.6° | 0.0° |
| S | C5 | C6 | C7 | 0.8° | 0.3° |
| C5 | S | C8 | C7 | 1.2° | 0.3° |
| C5 | S | C8 | CL | 176.9° | 179.9° |
| S | C5 | C4 | H17 | 4.8° | 29.9° |
| S | C5 | C4 | H18 | 126.0° | 150.0° |
| S | C5 | C6 | H19 | 179.2° | 179.8° |
| C6 | C5 | S | C8 | 1.1° | 0.4° |
| C5 | C6 | C7 | H19 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C6 | C5 | C4 | H17 | 179.3° | 149.7° |
| C6 | C5 | C4 | H18 | 58.1° | 29.7° |
| C5 | C6 | C7 | H20 | 179.9° | 180.0° |
| S | C8 | C7 | C6 | 1.0° | 0.2° |
| S | C8 | C7 | CL | 177.9° | 179.8° |
| S | C8 | C7 | H20 | 179.0° | 179.7° |
| C6 | C7 | C8 | H20 | 180.0° | 180.0° |
| C6 | C7 | C8 | CL | 176.9° | 180.0° |
| C8 | C7 | C6 | H19 | 179.9° | 180.0° |
| CL | C8 | C7 | H20 | 3.0° | 0.0° |
| H1 | C12 | C | H11 | 58.9° | 175.0° |
| H2 | C12 | C | H11 | 177.4° | 65.0° |
| H3 | C14 | C15 | H4 | 0.3° | 0.0° |
| H4 | C15 | C16 | H5 | 0.7° | 0.0° |
| H5 | C16 | C17 | H6 | 0.3° | 0.0° |
| H6 | C17 | C18 | H7 | 0.6° | 0.0° |
| H8 | N | C | H11 | 59.4° | 180.0° |
| H9 | N | C | H11 | 60.6° | 56.1° |
| H12 | C10 | C11 | H14 | 155.4° | 160.1° |
| H12 | C10 | C11 | H15 | 33.3° | 37.8° |
| H12 | C10 | C9 | H21 | 34.5° | 35.8° |
| H12 | C10 | C9 | H22 | 156.1° | 159.1° |
| H13 | C10 | C11 | H14 | 33.7° | 36.3° |
| H13 | C10 | C11 | H15 | 88.4° | 86.1° |
| H13 | C10 | C9 | H21 | 87.1° | 88.0° |
| H13 | C10 | C9 | H22 | 34.4° | 35.2° |
| H16 | C2 | C9 | H21 | 23.3° | 21.0° |
| H16 | C2 | C9 | H22 | 144.8° | 144.3° |
| H17 | C4 | N2 | H23 | 131.9° | 120.0° |
| H18 | C4 | N2 | H23 | 106.8° | 120.0° |
| H19 | C6 | C7 | H20 | 0.1° | 0.1° |
