2NQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C21 | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | C18 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | N2 | doub | 1.34Å | 1.34Å | Aromatic |
| C9 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | C15 | doub | 1.42Å | 1.41Å | Aromatic |
| C10 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N3 | sing | 1.47Å | 1.50Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | N3 | sing | 1.47Å | 1.49Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | C14 | sing | 1.43Å | 1.44Å | |
| O1 | C12 | sing | 1.43Å | 1.44Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | C10 | sing | 1.39Å | 1.42Å | |
| C15 | C8 | sing | 1.42Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | N2 | sing | 1.31Å | 1.32Å | Aromatic |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.48Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| CL1 | C22 | sing | 1.74Å | 1.73Å | |
| N4 | C2 | sing | 1.40Å | 1.34Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| S1 | N4 | sing | 1.66Å | 1.64Å | |
| S1 | C3 | sing | 1.76Å | 1.71Å | |
| O2 | S1 | doub | 1.42Å | 1.50Å | |
| O3 | S1 | doub | 1.42Å | 1.50Å | |
| C23 | F1 | sing | 1.35Å | 1.34Å | |
| C24 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C21 | C20 | 120.0° | 120.7° |
| N1 | C21 | H18 | 120.0° | 119.7° |
| C21 | N1 | C22 | 121.9° | 121.9° |
| C20 | C1 | H1 | 120.4° | 120.9° |
| C20 | C1 | C2 | 119.1° | 118.3° |
| C1 | C20 | C19 | 119.3° | 120.5° |
| C1 | C20 | C21 | 119.7° | 119.1° |
| H1 | C1 | C2 | 120.5° | 120.9° |
| C1 | C2 | C22 | 118.4° | 119.1° |
| C1 | C2 | N4 | 123.1° | 120.4° |
| C2 | C22 | N1 | 120.9° | 120.9° |
| C2 | C22 | CL1 | 118.8° | 119.6° |
| C22 | C2 | N4 | 118.5° | 120.4° |
| C24 | C3 | C4 | 121.5° | 120.1° |
| C24 | C3 | S1 | 119.8° | 120.0° |
| C3 | C24 | C6 | 119.2° | 120.0° |
| C3 | C24 | H20 | 120.4° | 120.0° |
| C3 | C4 | C5 | 119.3° | 120.0° |
| C3 | C4 | H2 | 120.4° | 120.0° |
| C4 | C3 | S1 | 118.8° | 120.0° |
| C5 | C4 | H2 | 120.3° | 120.0° |
| C4 | C5 | C23 | 119.5° | 120.0° |
| C4 | C5 | H3 | 120.3° | 120.0° |
| C23 | C5 | H3 | 120.2° | 120.1° |
| C5 | C23 | C6 | 120.9° | 120.0° |
| C5 | C23 | F1 | 119.6° | 120.0° |
| C23 | C6 | H4 | 120.2° | 120.0° |
| C6 | C23 | F1 | 119.5° | 120.0° |
| C23 | C6 | C24 | 119.6° | 120.0° |
| H4 | C6 | C24 | 120.2° | 120.0° |
| C18 | C7 | H5 | 119.6° | 119.5° |
| C7 | C18 | C8 | 119.3° | 120.1° |
| C7 | C18 | H17 | 120.3° | 120.0° |
| C18 | C7 | C19 | 120.9° | 120.9° |
| H5 | C7 | C19 | 119.5° | 119.5° |
| C18 | C8 | N2 | 118.3° | 120.8° |
| C18 | C8 | C15 | 120.5° | 119.3° |
| C8 | C18 | H17 | 120.3° | 119.9° |
| N2 | C8 | C15 | 121.2° | 119.9° |
| C8 | N2 | C17 | 121.1° | 121.8° |
| C19 | C9 | C15 | 120.1° | 119.5° |
| C19 | C9 | H6 | 119.9° | 120.2° |
| C9 | C19 | C7 | 119.7° | 120.4° |
| C9 | C19 | C20 | 121.2° | 119.8° |
| C15 | C9 | H6 | 120.0° | 120.3° |
| C9 | C15 | C10 | 121.7° | 121.3° |
| C9 | C15 | C8 | 119.4° | 119.8° |
| C15 | C10 | C16 | 117.4° | 117.9° |
| C15 | C10 | N3 | 123.7° | 121.0° |
| C10 | C15 | C8 | 118.9° | 118.9° |
| C16 | C10 | N3 | 118.8° | 121.1° |
| C10 | C16 | C17 | 120.6° | 119.7° |
| C10 | C16 | H15 | 119.7° | 120.2° |
| N3 | C11 | H7 | 108.4° | 109.5° |
| N3 | C11 | H8 | 108.5° | 109.5° |
| N3 | C11 | C12 | 112.6° | 109.3° |
| C11 | N3 | C13 | 119.5° | 110.7° |
| C11 | N3 | C10 | 121.4° | 111.0° |
| H7 | C11 | H8 | 110.5° | 109.5° |
| H7 | C11 | C12 | 108.5° | 109.5° |
| H8 | C11 | C12 | 108.4° | 109.6° |
| C11 | C12 | H9 | 109.2° | 109.5° |
| C11 | C12 | H10 | 109.2° | 109.6° |
| C11 | C12 | O1 | 110.2° | 109.2° |
| H9 | C12 | H10 | 109.7° | 109.5° |
| H9 | C12 | O1 | 109.2° | 109.5° |
| H10 | C12 | O1 | 109.2° | 109.5° |
| N3 | C13 | H11 | 109.0° | 109.5° |
| N3 | C13 | H12 | 109.1° | 109.5° |
| N3 | C13 | C14 | 110.8° | 109.3° |
| C13 | N3 | C10 | 119.1° | 111.0° |
| H11 | C13 | H12 | 109.9° | 109.5° |
| H11 | C13 | C14 | 109.0° | 109.5° |
| H12 | C13 | C14 | 109.0° | 109.6° |
| C14 | O1 | C12 | 110.3° | 113.7° |
| O1 | C14 | C13 | 108.4° | 109.3° |
| O1 | C14 | H13 | 109.8° | 109.5° |
| O1 | C14 | H14 | 109.8° | 109.5° |
| C13 | C14 | H13 | 109.9° | 109.6° |
| C13 | C14 | H14 | 109.9° | 109.5° |
| H13 | C14 | H14 | 109.1° | 109.5° |
| C17 | C16 | H15 | 119.7° | 120.2° |
| C16 | C17 | N2 | 120.7° | 121.9° |
| C16 | C17 | H16 | 119.6° | 119.1° |
| N2 | C17 | H16 | 119.6° | 119.1° |
| C7 | C19 | C20 | 119.0° | 119.8° |
| C19 | C20 | C21 | 121.0° | 120.5° |
| C20 | C21 | H18 | 120.0° | 119.6° |
| N1 | C22 | CL1 | 120.3° | 119.5° |
| C2 | N4 | H19 | 104.2° | 120.0° |
| C2 | N4 | S1 | 126.4° | 119.9° |
| H19 | N4 | S1 | 104.2° | 120.1° |
| N4 | S1 | C3 | 110.5° | 107.2° |
| N4 | S1 | O2 | 109.5° | 106.4° |
| N4 | S1 | O3 | 108.9° | 106.4° |
| C3 | S1 | O2 | 111.2° | 106.4° |
| C3 | S1 | O3 | 106.8° | 106.4° |
| O2 | S1 | O3 | 109.8° | 123.1° |
| C6 | C24 | H20 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C21 | C20 | C1 | 1.7° | 0.0° |
| C21 | N1 | C22 | C2 | 0.2° | 0.1° |
| N1 | C21 | C20 | C19 | 178.6° | 180.0° |
| N1 | C21 | C20 | H18 | 180.0° | 180.0° |
| C21 | N1 | C22 | CL1 | 179.5° | 180.0° |
| C20 | C1 | H1 | C2 | 180.0° | 180.0° |
| C20 | C1 | C2 | C22 | 1.6° | 0.0° |
| C1 | C20 | C19 | C9 | 40.3° | 180.0° |
| C1 | C20 | C19 | C7 | 137.1° | 0.0° |
| C1 | C20 | C19 | C21 | 176.9° | 179.9° |
| C1 | C20 | C21 | H18 | 178.3° | 180.0° |
| C20 | C1 | C2 | N4 | 180.0° | 179.9° |
| H1 | C1 | C2 | C22 | 178.4° | 180.0° |
| H1 | C1 | C20 | C19 | 1.0° | 0.0° |
| H1 | C1 | C20 | C21 | 177.9° | 180.0° |
| H1 | C1 | C2 | N4 | 0.1° | 0.1° |
| C1 | C2 | C22 | N4 | 178.5° | 179.9° |
| C2 | C1 | C20 | C19 | 179.1° | 180.0° |
| C2 | C1 | C20 | C21 | 2.1° | 0.0° |
| C1 | C2 | C22 | N1 | 0.7° | 0.0° |
| C1 | C2 | C22 | CL1 | 179.1° | 180.0° |
| C1 | C2 | N4 | H19 | 160.8° | 145.0° |
| C1 | C2 | N4 | S1 | 40.9° | 35.0° |
| C2 | C22 | N1 | CL1 | 179.8° | 180.0° |
| C22 | C2 | N4 | H19 | 20.8° | 35.0° |
| C22 | C2 | N4 | S1 | 140.7° | 145.0° |
| C24 | C3 | C4 | S1 | 179.1° | 179.7° |
| C24 | C3 | C4 | C5 | 0.7° | 0.0° |
| C24 | C3 | C4 | H2 | 179.3° | 179.9° |
| C3 | C24 | C6 | C23 | 0.5° | 0.0° |
| C3 | C24 | C6 | H4 | 179.4° | 180.0° |
| C24 | C3 | S1 | N4 | 137.0° | 90.0° |
| C24 | C3 | S1 | O2 | 15.2° | 156.4° |
| C24 | C3 | S1 | O3 | 104.6° | 23.5° |
| C3 | C24 | C6 | H20 | 180.0° | 179.9° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C23 | 0.3° | 0.0° |
| C3 | C4 | C5 | H3 | 179.7° | 180.0° |
| C4 | C3 | S1 | N4 | 43.9° | 90.3° |
| C4 | C3 | S1 | O2 | 165.7° | 23.3° |
| C4 | C3 | S1 | O3 | 74.5° | 156.2° |
| C4 | C3 | C24 | C6 | 0.8° | 0.0° |
| C4 | C3 | C24 | H20 | 179.2° | 180.0° |
| C4 | C5 | C23 | H3 | 180.0° | 179.9° |
| C4 | C5 | C23 | C6 | 0.1° | 0.0° |
| C5 | C4 | C3 | S1 | 179.8° | 179.7° |
| C4 | C5 | C23 | F1 | 179.6° | 180.0° |
| H2 | C4 | C5 | C23 | 179.7° | 179.9° |
| H2 | C4 | C5 | H3 | 0.3° | 0.0° |
| H2 | C4 | C3 | S1 | 0.2° | 0.2° |
| C5 | C23 | C6 | F1 | 179.5° | 180.0° |
| C5 | C23 | C6 | H4 | 179.8° | 180.0° |
| C5 | C23 | C6 | C24 | 0.2° | 0.0° |
| H3 | C5 | C23 | C6 | 179.9° | 180.0° |
| H3 | C5 | C23 | F1 | 0.4° | 0.0° |
| C23 | C6 | H4 | C24 | 180.0° | 180.0° |
| C23 | C6 | C24 | H20 | 179.4° | 180.0° |
| H4 | C6 | C23 | F1 | 0.3° | 0.0° |
| H4 | C6 | C24 | H20 | 0.6° | 0.0° |
| C18 | C7 | H5 | C19 | 180.0° | 180.0° |
| C7 | C18 | C8 | H17 | 180.0° | 180.0° |
| C7 | C18 | C8 | N2 | 179.8° | 180.0° |
| C18 | C7 | C19 | C9 | 0.9° | 0.0° |
| C7 | C18 | C8 | C15 | 0.5° | 0.0° |
| C18 | C7 | C19 | C20 | 178.3° | 180.0° |
| H5 | C7 | C18 | C8 | 179.2° | 179.9° |
| H5 | C7 | C19 | C9 | 179.1° | 179.9° |
| H5 | C7 | C18 | H17 | 0.8° | 0.0° |
| H5 | C7 | C19 | C20 | 1.7° | 0.0° |
| C18 | C8 | N2 | C15 | 179.3° | 180.0° |
| C18 | C8 | C15 | C9 | 0.2° | 0.0° |
| C18 | C8 | C15 | C10 | 179.5° | 180.0° |
| C18 | C8 | N2 | C17 | 179.4° | 180.0° |
| C8 | C18 | C7 | C19 | 0.8° | 0.0° |
| N2 | C8 | C15 | C9 | 179.5° | 180.0° |
| N2 | C8 | C15 | C10 | 0.2° | 0.0° |
| C8 | N2 | C17 | C16 | 0.3° | 0.0° |
| C8 | N2 | C17 | H16 | 179.7° | 179.9° |
| N2 | C8 | C18 | H17 | 0.2° | 0.0° |
| C19 | C9 | C15 | H6 | 180.0° | 180.0° |
| C19 | C9 | C15 | C10 | 179.5° | 180.0° |
| C19 | C9 | C15 | C8 | 0.2° | 0.0° |
| C9 | C19 | C7 | C20 | 177.5° | 180.0° |
| C9 | C19 | C20 | C21 | 142.8° | 0.1° |
| C9 | C15 | C10 | C8 | 179.7° | 180.0° |
| C9 | C15 | C10 | C16 | 179.8° | 179.9° |
| C9 | C15 | C10 | N3 | 0.3° | 0.0° |
| C15 | C9 | C19 | C7 | 0.6° | 0.0° |
| C15 | C9 | C19 | C20 | 178.0° | 180.0° |
| H6 | C9 | C15 | C10 | 0.5° | 0.0° |
| H6 | C9 | C15 | C8 | 179.8° | 180.0° |
| H6 | C9 | C19 | C7 | 179.4° | 180.0° |
| H6 | C9 | C19 | C20 | 2.0° | 0.0° |
| C15 | C10 | C16 | N3 | 179.9° | 179.9° |
| C15 | C10 | N3 | C11 | 32.8° | 67.0° |
| C15 | C10 | N3 | C13 | 147.8° | 169.4° |
| C15 | C10 | C16 | C17 | 0.4° | 0.1° |
| C15 | C10 | C16 | H15 | 179.5° | 180.0° |
| C16 | C10 | N3 | C11 | 147.3° | 113.1° |
| C16 | C10 | N3 | C13 | 32.1° | 10.6° |
| C16 | C10 | C15 | C8 | 0.0° | 0.1° |
| C10 | C16 | C17 | H15 | 180.0° | 179.9° |
| C10 | C16 | C17 | N2 | 0.6° | 0.1° |
| C10 | C16 | C17 | H16 | 179.4° | 179.9° |
| N3 | C11 | H7 | H8 | 118.7° | 120.1° |
| N3 | C11 | H7 | C12 | 122.5° | 119.8° |
| N3 | C11 | H8 | C12 | 122.5° | 119.8° |
| N3 | C11 | C12 | H9 | 76.2° | 176.7° |
| N3 | C11 | C12 | H10 | 163.9° | 63.1° |
| C11 | N3 | C13 | C10 | 179.4° | 123.8° |
| C11 | N3 | C13 | H11 | 84.4° | 61.3° |
| C11 | N3 | C13 | H12 | 155.6° | 178.6° |
| N3 | C11 | C12 | O1 | 43.9° | 56.9° |
| C11 | N3 | C13 | C14 | 35.6° | 58.6° |
| H7 | C11 | H8 | C12 | 118.8° | 120.1° |
| H7 | C11 | C12 | H9 | 43.8° | 63.3° |
| H7 | C11 | C12 | H10 | 76.1° | 56.8° |
| H7 | C11 | N3 | C13 | 151.3° | 178.6° |
| H7 | C11 | C12 | O1 | 163.8° | 176.8° |
| H7 | C11 | N3 | C10 | 28.1° | 57.6° |
| H8 | C11 | C12 | H9 | 163.9° | 56.8° |
| H8 | C11 | C12 | H10 | 43.9° | 176.9° |
| H8 | C11 | N3 | C13 | 88.7° | 61.4° |
| H8 | C11 | C12 | O1 | 76.1° | 63.1° |
| H8 | C11 | N3 | C10 | 91.9° | 62.4° |
| C11 | C12 | H9 | H10 | 119.7° | 120.1° |
| C11 | C12 | H9 | O1 | 120.6° | 119.7° |
| C11 | C12 | H10 | O1 | 120.6° | 119.8° |
| C12 | C11 | N3 | C13 | 31.3° | 58.6° |
| C11 | C12 | O1 | C14 | 65.7° | 58.7° |
| C12 | C11 | N3 | C10 | 148.1° | 177.6° |
| H9 | C12 | H10 | O1 | 119.7° | 120.1° |
| H9 | C12 | O1 | C14 | 54.3° | 178.6° |
| H10 | C12 | O1 | C14 | 174.3° | 61.3° |
| N3 | C13 | H11 | H12 | 119.5° | 120.0° |
| N3 | C13 | H11 | C14 | 121.1° | 119.8° |
| N3 | C13 | H12 | C14 | 121.1° | 119.8° |
| N3 | C13 | C14 | O1 | 52.6° | 56.9° |
| N3 | C13 | C14 | H13 | 67.4° | 63.1° |
| N3 | C13 | C14 | H14 | 172.6° | 176.8° |
| H11 | C13 | H12 | C14 | 119.4° | 120.2° |
| H11 | C13 | C14 | O1 | 67.4° | 63.1° |
| H11 | C13 | C14 | H13 | 172.6° | 177.0° |
| H11 | C13 | C14 | H14 | 52.6° | 56.9° |
| H11 | C13 | N3 | C10 | 96.1° | 62.4° |
| H12 | C13 | C14 | O1 | 172.6° | 176.8° |
| H12 | C13 | C14 | H13 | 52.6° | 56.9° |
| H12 | C13 | C14 | H14 | 67.4° | 63.3° |
| H12 | C13 | N3 | C10 | 23.9° | 57.6° |
| O1 | C14 | C13 | H13 | 120.0° | 119.9° |
| O1 | C14 | C13 | H14 | 120.0° | 119.9° |
| O1 | C14 | H13 | H14 | 120.4° | 120.0° |
| C12 | O1 | C14 | C13 | 70.4° | 58.7° |
| C12 | O1 | C14 | H13 | 49.6° | 61.3° |
| C12 | O1 | C14 | H14 | 169.6° | 178.6° |
| C13 | C14 | H13 | H14 | 120.5° | 120.2° |
| C14 | C13 | N3 | C10 | 143.9° | 177.6° |
| N3 | C10 | C15 | C8 | 179.9° | 180.0° |
| N3 | C10 | C16 | C17 | 179.7° | 180.0° |
| N3 | C10 | C16 | H15 | 0.4° | 0.1° |
| C15 | C8 | N2 | C17 | 0.1° | 0.0° |
| C15 | C8 | C18 | H17 | 179.5° | 180.0° |
| C16 | C17 | N2 | H16 | 180.0° | 179.9° |
| H15 | C16 | C17 | N2 | 179.4° | 179.9° |
| H15 | C16 | C17 | H16 | 0.6° | 0.2° |
| H17 | C18 | C7 | C19 | 179.1° | 180.0° |
| C7 | C19 | C20 | C21 | 39.8° | 179.9° |
| C19 | C20 | C21 | H18 | 1.4° | 0.1° |
| C20 | C21 | N1 | C22 | 0.8° | 0.0° |
| H18 | C21 | N1 | C22 | 179.2° | 180.0° |
| N1 | C22 | C2 | N4 | 179.1° | 180.0° |
| CL1 | C22 | C2 | N4 | 0.7° | 0.0° |
| C2 | N4 | H19 | S1 | 134.0° | 180.0° |
| C2 | N4 | S1 | C3 | 51.8° | 65.0° |
| C2 | N4 | S1 | O2 | 71.1° | 48.6° |
| C2 | N4 | S1 | O3 | 168.8° | 178.5° |
| H19 | N4 | S1 | C3 | 68.2° | 115.0° |
| H19 | N4 | S1 | O2 | 169.0° | 131.4° |
| H19 | N4 | S1 | O3 | 48.9° | 1.5° |
| N4 | S1 | C3 | O2 | 121.8° | 113.6° |
| N4 | S1 | C3 | O3 | 118.4° | 113.5° |
| N4 | S1 | O2 | O3 | 119.6° | 122.9° |
| C3 | S1 | O2 | O3 | 118.0° | 122.9° |
| S1 | C3 | C24 | C6 | 179.9° | 179.7° |
| S1 | C3 | C24 | H20 | 0.1° | 0.3° |
| F1 | C23 | C6 | C24 | 179.7° | 180.0° |
