NQJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.45Å | 1.42Å | |
| O5 | S2 | doub | 1.42Å | 1.44Å | |
| O2 | C2 | doub | 1.21Å | 1.22Å | |
| O4 | S2 | doub | 1.42Å | 1.43Å | |
| S2 | C16 | sing | 1.76Å | 1.66Å | |
| S2 | N2 | sing | 1.66Å | 1.73Å | |
| O1 | C2 | sing | 1.34Å | 1.44Å | |
| S1 | C16 | sing | 1.71Å | 1.68Å | Aromatic |
| S1 | C12 | sing | 1.76Å | 1.67Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C16 | C14 | doub | 1.34Å | 1.38Å | Aromatic |
| O3 | C11 | doub | 1.22Å | 1.22Å | |
| C12 | C11 | sing | 1.47Å | 1.50Å | |
| C12 | C13 | doub | 1.37Å | 1.40Å | Aromatic |
| C11 | N1 | sing | 1.35Å | 1.33Å | |
| C14 | C13 | sing | 1.37Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| N2 | C17 | sing | 1.40Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.45Å | |
| F1 | C23 | sing | 1.40Å | 1.32Å | |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.49Å | |
| C18 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C19 | sing | 1.51Å | 1.48Å | |
| C23 | F3 | sing | 1.40Å | 1.31Å | |
| C23 | F2 | sing | 1.40Å | 1.32Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | CL | sing | 1.74Å | 1.69Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 121.5° | 117.0° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O5 | S2 | O4 | 113.6° | 123.2° |
| O5 | S2 | C16 | 107.5° | 106.4° |
| O5 | S2 | N2 | 105.4° | 106.4° |
| O2 | C2 | O1 | 120.9° | 120.0° |
| O2 | C2 | C3 | 122.2° | 120.0° |
| O4 | S2 | C16 | 108.7° | 106.4° |
| O4 | S2 | N2 | 114.0° | 106.4° |
| C16 | S2 | N2 | 107.2° | 107.2° |
| S2 | C16 | S1 | 128.6° | 124.5° |
| S2 | C16 | C14 | 121.8° | 124.6° |
| S2 | N2 | C17 | 120.3° | 120.0° |
| S2 | N2 | H13 | 106.7° | 120.0° |
| O1 | C2 | C3 | 116.8° | 120.0° |
| C16 | S1 | C12 | 95.4° | 91.5° |
| S1 | C16 | C14 | 109.7° | 110.9° |
| S1 | C12 | C11 | 118.2° | 125.4° |
| S1 | C12 | C13 | 109.1° | 109.1° |
| C2 | C3 | N1 | 110.7° | 109.5° |
| C2 | C3 | C4 | 110.1° | 109.5° |
| C2 | C3 | H4 | 108.0° | 109.5° |
| C16 | C14 | C13 | 112.6° | 115.2° |
| C16 | C14 | C15 | 132.5° | 122.4° |
| O3 | C11 | C12 | 120.4° | 120.0° |
| O3 | C11 | N1 | 121.2° | 120.0° |
| C11 | C12 | C13 | 132.6° | 125.5° |
| C12 | C11 | N1 | 118.4° | 120.0° |
| C12 | C13 | C14 | 113.3° | 113.3° |
| C12 | C13 | H17 | 123.3° | 123.4° |
| C11 | N1 | C3 | 123.9° | 120.0° |
| C11 | N1 | H18 | 118.0° | 120.1° |
| C13 | C14 | C15 | 114.9° | 122.4° |
| C14 | C13 | H17 | 123.4° | 123.4° |
| C14 | C15 | H14 | 109.5° | 109.5° |
| C14 | C15 | H15 | 109.5° | 109.5° |
| C14 | C15 | H16 | 109.5° | 109.5° |
| N1 | C3 | C4 | 110.6° | 109.5° |
| N1 | C3 | H4 | 108.6° | 109.5° |
| C3 | N1 | H18 | 118.0° | 119.9° |
| N2 | C17 | C18 | 121.5° | 120.1° |
| N2 | C17 | C22 | 118.6° | 120.1° |
| C17 | N2 | H13 | 106.7° | 120.0° |
| C3 | C4 | C5 | 114.1° | 109.5° |
| C4 | C3 | H4 | 108.7° | 109.5° |
| C3 | C4 | H19 | 108.3° | 109.5° |
| C3 | C4 | H20 | 108.3° | 109.5° |
| F1 | C23 | C19 | 111.7° | 109.5° |
| F1 | C23 | F3 | 108.3° | 109.5° |
| F1 | C23 | F2 | 107.7° | 109.5° |
| C9 | C10 | C5 | 120.7° | 120.0° |
| C10 | C9 | C8 | 120.0° | 120.0° |
| C10 | C9 | H8 | 120.0° | 120.0° |
| C9 | C10 | H9 | 119.7° | 120.0° |
| C10 | C5 | C4 | 120.6° | 120.0° |
| C10 | C5 | C6 | 119.2° | 120.0° |
| C5 | C10 | H9 | 119.7° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C5 | C4 | H19 | 108.3° | 109.4° |
| C5 | C4 | H20 | 108.3° | 109.5° |
| C17 | C18 | C19 | 120.3° | 119.9° |
| C18 | C17 | C22 | 119.8° | 119.9° |
| C17 | C18 | H10 | 119.9° | 120.1° |
| C18 | C19 | C23 | 120.5° | 120.0° |
| C18 | C19 | C20 | 119.3° | 120.1° |
| C19 | C18 | H10 | 119.9° | 120.0° |
| C9 | C8 | C7 | 119.4° | 120.0° |
| C9 | C8 | H7 | 120.3° | 120.0° |
| C8 | C9 | H8 | 120.0° | 120.0° |
| C17 | C22 | CL | 120.4° | 120.1° |
| C17 | C22 | C21 | 120.5° | 119.9° |
| C5 | C6 | C7 | 120.1° | 120.0° |
| C5 | C6 | H5 | 120.0° | 120.0° |
| C19 | C23 | F3 | 110.9° | 109.4° |
| C19 | C23 | F2 | 109.5° | 109.4° |
| C23 | C19 | C20 | 120.2° | 119.9° |
| F3 | C23 | F2 | 108.6° | 109.4° |
| C8 | C7 | C6 | 120.6° | 120.0° |
| C8 | C7 | H6 | 119.7° | 120.0° |
| C7 | C8 | H7 | 120.3° | 120.0° |
| C19 | C20 | C21 | 120.1° | 120.1° |
| C19 | C20 | H11 | 120.0° | 119.9° |
| C7 | C6 | H5 | 119.9° | 120.0° |
| C6 | C7 | H6 | 119.7° | 120.0° |
| CL | C22 | C21 | 119.1° | 120.1° |
| C22 | C21 | C20 | 120.0° | 120.1° |
| C22 | C21 | H12 | 120.0° | 119.9° |
| C21 | C20 | H11 | 119.9° | 120.0° |
| C20 | C21 | H12 | 120.0° | 120.0° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H16 | 109.4° | 109.4° |
| H15 | C15 | H16 | 109.5° | 109.4° |
| H19 | C4 | H20 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | O2 | 16.8° | 0.0° |
| C1 | O1 | C2 | C3 | 162.1° | 180.0° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 120.0° |
| O1 | C1 | H2 | H3 | 120.0° | 120.0° |
| O5 | S2 | O4 | C16 | 119.6° | 123.0° |
| O5 | S2 | O4 | N2 | 120.9° | 123.0° |
| O5 | S2 | C16 | N2 | 112.9° | 113.5° |
| O5 | S2 | C16 | S1 | 123.7° | 150.1° |
| O5 | S2 | C16 | C14 | 56.3° | 29.9° |
| O5 | S2 | N2 | C17 | 179.2° | 173.9° |
| O5 | S2 | N2 | H13 | 57.8° | 6.2° |
| O2 | C2 | O1 | C3 | 178.9° | 180.0° |
| O2 | C2 | C3 | N1 | 43.9° | 0.0° |
| O2 | C2 | C3 | C4 | 78.8° | 120.0° |
| O2 | C2 | C3 | H4 | 162.7° | 120.0° |
| O4 | S2 | C16 | N2 | 123.7° | 113.5° |
| O4 | S2 | C16 | S1 | 0.3° | 17.1° |
| O4 | S2 | C16 | C14 | 179.7° | 162.9° |
| O4 | S2 | N2 | C17 | 55.4° | 53.1° |
| O4 | S2 | N2 | H13 | 176.9° | 126.8° |
| S2 | C16 | S1 | C14 | 180.0° | 180.0° |
| S2 | C16 | S1 | C12 | 179.2° | 179.8° |
| S2 | C16 | C14 | C13 | 179.7° | 180.0° |
| S2 | C16 | C14 | C15 | 0.1° | 0.2° |
| C16 | S2 | N2 | C17 | 65.0° | 60.4° |
| C16 | S2 | N2 | H13 | 56.5° | 119.7° |
| N2 | S2 | C16 | S1 | 123.4° | 96.4° |
| N2 | S2 | C16 | C14 | 56.6° | 83.6° |
| S2 | N2 | C17 | H13 | 121.5° | 179.9° |
| S2 | N2 | C17 | C18 | 15.1° | 35.4° |
| S2 | N2 | C17 | C22 | 161.5° | 144.8° |
| O1 | C2 | C3 | N1 | 135.0° | 180.0° |
| O1 | C2 | C3 | C4 | 102.4° | 60.0° |
| C2 | O1 | C1 | H1 | 180.0° | 180.0° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| O1 | C2 | C3 | H4 | 16.2° | 60.0° |
| C16 | S1 | C12 | C11 | 179.7° | 180.0° |
| C16 | S1 | C12 | C13 | 1.0° | 0.3° |
| S1 | C16 | C14 | C13 | 0.3° | 0.0° |
| S1 | C16 | C14 | C15 | 179.9° | 179.8° |
| C12 | S1 | C16 | C14 | 0.8° | 0.2° |
| S1 | C12 | C11 | O3 | 0.8° | 179.9° |
| S1 | C12 | C11 | C13 | 178.3° | 179.7° |
| S1 | C12 | C11 | N1 | 179.3° | 0.0° |
| S1 | C12 | C13 | C14 | 1.0° | 0.4° |
| S1 | C12 | C13 | H17 | 179.0° | 179.7° |
| C2 | C3 | N1 | C11 | 65.9° | 85.0° |
| C2 | C3 | N1 | C4 | 122.3° | 120.0° |
| C2 | C3 | N1 | H4 | 118.5° | 120.0° |
| C2 | C3 | C4 | H4 | 118.2° | 120.0° |
| C2 | C3 | C4 | C5 | 64.7° | 175.0° |
| C2 | C3 | N1 | H18 | 114.1° | 95.0° |
| C2 | C3 | C4 | H19 | 56.0° | 55.0° |
| C2 | C3 | C4 | H20 | 174.6° | 65.0° |
| C16 | C14 | C13 | C12 | 0.4° | 0.3° |
| C16 | C14 | C13 | C15 | 179.8° | 179.8° |
| C16 | C14 | C15 | H14 | 90.1° | 83.5° |
| C16 | C14 | C15 | H15 | 149.8° | 36.6° |
| C16 | C14 | C15 | H16 | 29.8° | 156.5° |
| C16 | C14 | C13 | H17 | 179.6° | 179.8° |
| O3 | C11 | C12 | N1 | 178.5° | 180.0° |
| O3 | C11 | C12 | C13 | 177.5° | 0.4° |
| O3 | C11 | N1 | C3 | 2.5° | 0.0° |
| O3 | C11 | N1 | H18 | 177.5° | 180.0° |
| C11 | C12 | C13 | C14 | 179.4° | 179.9° |
| C12 | C11 | N1 | C3 | 176.0° | 180.0° |
| C11 | C12 | C13 | H17 | 0.6° | 0.0° |
| C12 | C11 | N1 | H18 | 4.0° | 0.0° |
| C13 | C12 | C11 | N1 | 1.0° | 179.6° |
| C12 | C13 | C14 | H17 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 179.4° | 180.0° |
| C11 | N1 | C3 | H18 | 180.0° | 180.0° |
| C11 | N1 | C3 | C4 | 171.7° | 155.0° |
| C11 | N1 | C3 | H4 | 52.6° | 35.0° |
| C13 | C14 | C15 | H14 | 90.1° | 96.8° |
| C13 | C14 | C15 | H15 | 29.9° | 143.1° |
| C13 | C14 | C15 | H16 | 149.9° | 23.2° |
| C14 | C15 | H14 | H15 | 120.0° | 120.1° |
| C14 | C15 | H14 | H16 | 120.0° | 120.0° |
| C14 | C15 | H15 | H16 | 120.0° | 119.9° |
| C15 | C14 | C13 | H17 | 0.6° | 0.0° |
| N1 | C3 | C4 | H4 | 119.1° | 120.0° |
| N1 | C3 | C4 | C5 | 172.6° | 65.0° |
| N1 | C3 | C4 | H19 | 66.7° | 175.0° |
| N1 | C3 | C4 | H20 | 51.9° | 55.0° |
| N2 | C17 | C18 | C22 | 176.5° | 179.7° |
| N2 | C17 | C18 | C19 | 177.1° | 179.7° |
| N2 | C17 | C22 | CL | 3.0° | 0.3° |
| N2 | C17 | C22 | C21 | 177.5° | 179.7° |
| N2 | C17 | C18 | H10 | 2.9° | 0.2° |
| C3 | C4 | C5 | C10 | 111.2° | 90.2° |
| C3 | C4 | C5 | H19 | 120.7° | 120.0° |
| C3 | C4 | C5 | H20 | 120.7° | 120.1° |
| C3 | C4 | C5 | C6 | 69.4° | 89.9° |
| C4 | C3 | N1 | H18 | 8.3° | 25.0° |
| C3 | C4 | H19 | H20 | 117.9° | 120.0° |
| F1 | C23 | C19 | C18 | 18.0° | 150.0° |
| F1 | C23 | C19 | F3 | 120.9° | 120.0° |
| F1 | C23 | C19 | F2 | 119.2° | 120.0° |
| F1 | C23 | F3 | F2 | 116.8° | 120.0° |
| F1 | C23 | C19 | C20 | 161.3° | 29.9° |
| C9 | C10 | C5 | H9 | 180.0° | 179.9° |
| C9 | C10 | C5 | C4 | 178.6° | 179.7° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C9 | C10 | C5 | C6 | 0.8° | 0.1° |
| C10 | C9 | C8 | C7 | 0.8° | 0.0° |
| C10 | C9 | C8 | H7 | 179.2° | 179.9° |
| C10 | C5 | C4 | C6 | 179.4° | 179.8° |
| C5 | C10 | C9 | C8 | 1.1° | 0.1° |
| C10 | C5 | C6 | C7 | 0.3° | 0.1° |
| C10 | C5 | C6 | H5 | 179.7° | 179.9° |
| C5 | C10 | C9 | H8 | 179.0° | 180.0° |
| C10 | C5 | C4 | H19 | 9.5° | 149.8° |
| C10 | C5 | C4 | H20 | 128.1° | 29.8° |
| C4 | C5 | C6 | C7 | 179.1° | 179.8° |
| C5 | C4 | C3 | H4 | 53.5° | 55.0° |
| C4 | C5 | C6 | H5 | 0.9° | 0.2° |
| C4 | C5 | C10 | H9 | 1.4° | 0.2° |
| C5 | C4 | H19 | H20 | 117.8° | 120.0° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C17 | C18 | C19 | C23 | 179.4° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C18 | C17 | C22 | CL | 179.6° | 180.0° |
| C18 | C17 | C22 | C21 | 0.9° | 0.0° |
| C18 | C17 | N2 | H13 | 136.6° | 144.5° |
| C19 | C18 | C17 | C22 | 0.6° | 0.0° |
| C18 | C19 | C23 | C20 | 179.3° | 179.9° |
| C18 | C19 | C23 | F3 | 103.0° | 90.0° |
| C18 | C19 | C23 | F2 | 137.2° | 29.9° |
| C18 | C19 | C20 | C21 | 0.3° | 0.1° |
| C18 | C19 | C20 | H11 | 179.7° | 179.9° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C9 | C8 | C7 | H6 | 179.7° | 180.0° |
| C8 | C9 | C10 | H9 | 179.0° | 180.0° |
| C17 | C22 | CL | C21 | 179.5° | 180.0° |
| C17 | C22 | C21 | C20 | 0.6° | 0.1° |
| C22 | C17 | C18 | H10 | 179.4° | 180.0° |
| C17 | C22 | C21 | H12 | 179.4° | 179.9° |
| C22 | C17 | N2 | H13 | 40.0° | 35.3° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| C6 | C5 | C10 | H9 | 179.2° | 180.0° |
| C6 | C5 | C4 | H19 | 169.9° | 30.1° |
| C6 | C5 | C4 | H20 | 51.3° | 150.0° |
| C19 | C23 | F3 | F2 | 120.4° | 119.9° |
| C23 | C19 | C20 | C21 | 179.6° | 180.0° |
| C23 | C19 | C18 | H10 | 0.6° | 0.1° |
| C23 | C19 | C20 | H11 | 0.4° | 0.0° |
| F3 | C23 | C19 | C20 | 77.7° | 90.1° |
| F2 | C23 | C19 | C20 | 42.1° | 150.0° |
| C8 | C7 | C6 | H6 | 180.0° | 180.0° |
| C8 | C7 | C6 | H5 | 179.9° | 180.0° |
| C7 | C8 | C9 | H8 | 179.2° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.1° |
| C19 | C20 | C21 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | H10 | 179.9° | 180.0° |
| C19 | C20 | C21 | H12 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 179.7° | 180.0° |
| CL | C22 | C21 | C20 | 179.9° | 180.0° |
| CL | C22 | C21 | H12 | 0.1° | 0.1° |
| C22 | C21 | C20 | H12 | 180.0° | 179.9° |
| C22 | C21 | C20 | H11 | 180.0° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | N1 | H18 | 127.4° | 145.0° |
| H4 | C3 | C4 | H19 | 174.1° | 65.0° |
| H4 | C3 | C4 | H20 | 67.2° | 175.0° |
| H5 | C6 | C7 | H6 | 0.1° | 0.0° |
| H6 | C7 | C8 | H7 | 0.3° | 0.0° |
| H7 | C8 | C9 | H8 | 0.8° | 0.0° |
| H8 | C9 | C10 | H9 | 1.0° | 0.1° |
| H11 | C20 | C21 | H12 | 0.0° | 0.1° |
| H14 | C15 | H15 | H16 | 120.0° | 120.0° |
