Q5X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | C14 | sing | 1.53Å | 1.55Å | |
| C12 | O13 | sing | 1.43Å | 1.43Å | |
| C16 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | O13 | sing | 1.43Å | 1.43Å | |
| C6 | N5 | sing | 1.40Å | 1.40Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| N5 | C4 | sing | 1.35Å | 1.35Å | |
| C7 | F8 | sing | 1.35Å | 1.35Å | |
| C2 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.50Å | |
| C4 | O17 | doub | 1.22Å | 1.19Å | |
| C34 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C32 | F33 | sing | 1.35Å | 1.34Å | |
| C32 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.48Å | 1.49Å | |
| C20 | N21 | sing | 1.35Å | 1.34Å | |
| C20 | O31 | doub | 1.22Å | 1.26Å | |
| N21 | C22 | sing | 1.47Å | 1.45Å | |
| C30 | O29 | sing | 1.43Å | 1.43Å | |
| O29 | C28 | sing | 1.36Å | 1.37Å | |
| C27 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.51Å | 1.52Å | |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| N5 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C34 | H16 | sing | 1.08Å | 1.08Å | |
| N21 | H17 | sing | 0.97Å | 1.00Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | CL1 | sing | 1.74Å | 1.73Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C10 | 121.9° | 120.1° |
| C15 | C16 | C6 | 121.1° | 119.9° |
| C16 | C15 | H1 | 119.0° | 119.9° |
| C15 | C16 | H12 | 119.4° | 120.0° |
| C15 | C10 | C11 | 119.6° | 119.9° |
| C15 | C10 | C9 | 117.1° | 120.2° |
| C10 | C15 | H1 | 119.0° | 119.9° |
| C12 | C11 | C10 | 116.4° | 114.5° |
| C12 | C11 | C14 | 85.6° | 81.3° |
| C11 | C12 | O13 | 91.0° | 88.4° |
| C11 | C12 | H6 | 113.9° | 113.4° |
| C11 | C12 | H7 | 113.9° | 113.4° |
| C12 | C11 | H10 | 111.6° | 114.6° |
| C10 | C11 | C14 | 117.7° | 114.6° |
| C11 | C10 | C9 | 123.3° | 119.9° |
| C10 | C11 | H10 | 111.9° | 113.5° |
| C11 | C14 | O13 | 89.8° | 88.5° |
| C11 | C14 | H8 | 114.1° | 113.4° |
| C11 | C14 | H9 | 114.1° | 113.4° |
| C14 | C11 | H10 | 111.1° | 114.6° |
| C12 | O13 | C14 | 93.5° | 88.3° |
| O13 | C12 | H6 | 113.9° | 113.4° |
| O13 | C12 | H7 | 113.9° | 113.4° |
| C16 | C6 | N5 | 123.1° | 120.0° |
| C16 | C6 | C7 | 115.5° | 119.9° |
| C6 | C16 | H12 | 119.5° | 120.1° |
| C10 | C9 | C7 | 120.3° | 120.0° |
| C10 | C9 | H11 | 119.9° | 120.0° |
| O13 | C14 | H8 | 114.1° | 113.4° |
| O13 | C14 | H9 | 114.2° | 113.4° |
| N5 | C6 | C7 | 120.9° | 120.1° |
| C6 | N5 | C4 | 124.0° | 120.0° |
| C6 | N5 | H13 | 118.0° | 120.0° |
| C6 | C7 | C9 | 124.1° | 119.9° |
| C6 | C7 | F8 | 118.5° | 120.1° |
| C9 | C7 | F8 | 117.5° | 120.0° |
| C7 | C9 | H11 | 119.9° | 120.0° |
| N5 | C4 | C3 | 112.9° | 120.0° |
| N5 | C4 | O17 | 128.0° | 120.0° |
| C4 | N5 | H13 | 118.0° | 120.0° |
| C34 | C2 | C3 | 118.3° | 120.1° |
| C2 | C34 | C32 | 121.0° | 120.3° |
| C2 | C34 | H16 | 119.5° | 119.9° |
| C34 | C2 | CL1 | 121.4° | 119.9° |
| C2 | C3 | C4 | 121.9° | 120.0° |
| C2 | C3 | C18 | 121.5° | 119.9° |
| C3 | C2 | CL1 | 120.1° | 120.0° |
| C3 | C4 | O17 | 118.2° | 120.0° |
| C4 | C3 | C18 | 116.3° | 120.0° |
| C34 | C32 | F33 | 116.3° | 120.0° |
| C34 | C32 | C19 | 121.3° | 120.1° |
| C32 | C34 | H16 | 119.5° | 119.8° |
| C3 | C18 | C19 | 120.3° | 119.7° |
| C3 | C18 | H14 | 119.9° | 120.2° |
| F33 | C32 | C19 | 122.4° | 119.9° |
| C32 | C19 | C18 | 117.5° | 119.9° |
| C32 | C19 | C20 | 123.2° | 120.1° |
| C18 | C19 | C20 | 119.2° | 120.1° |
| C19 | C18 | H14 | 119.9° | 120.1° |
| C19 | C20 | N21 | 119.5° | 120.0° |
| C19 | C20 | O31 | 117.0° | 120.0° |
| N21 | C20 | O31 | 123.2° | 120.0° |
| C20 | N21 | C22 | 121.9° | 120.0° |
| C20 | N21 | H17 | 119.0° | 120.0° |
| N21 | C22 | C23 | 107.8° | 109.4° |
| N21 | C22 | H2 | 109.9° | 109.5° |
| N21 | C22 | H3 | 109.9° | 109.4° |
| C22 | N21 | H17 | 119.1° | 120.1° |
| C30 | O29 | C28 | 123.9° | 117.0° |
| O29 | C30 | H20 | 109.5° | 109.4° |
| O29 | C30 | H21 | 109.4° | 109.5° |
| O29 | C30 | H22 | 109.5° | 109.5° |
| O29 | C28 | C27 | 121.8° | 120.0° |
| O29 | C28 | C23 | 117.1° | 120.1° |
| C28 | C27 | C26 | 119.6° | 119.9° |
| C27 | C28 | C23 | 121.1° | 119.9° |
| C28 | C27 | H19 | 120.2° | 120.1° |
| C27 | C26 | C25 | 118.9° | 120.1° |
| C27 | C26 | H5 | 120.6° | 120.0° |
| C26 | C27 | H19 | 120.2° | 120.0° |
| C28 | C23 | C22 | 121.1° | 120.0° |
| C28 | C23 | C24 | 119.7° | 119.9° |
| C26 | C25 | C24 | 121.5° | 120.1° |
| C25 | C26 | H5 | 120.5° | 119.9° |
| C26 | C25 | H18 | 119.3° | 120.0° |
| C22 | C23 | C24 | 119.2° | 120.0° |
| C23 | C22 | H2 | 109.9° | 109.5° |
| C23 | C22 | H3 | 109.9° | 109.5° |
| C23 | C24 | C25 | 119.1° | 120.0° |
| C23 | C24 | H4 | 120.4° | 120.0° |
| C25 | C24 | H4 | 120.5° | 120.0° |
| C24 | C25 | H18 | 119.2° | 119.9° |
| H2 | C22 | H3 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 112.7° |
| H8 | C14 | H9 | 109.4° | 112.6° |
| H20 | C30 | H21 | 109.5° | 109.4° |
| H20 | C30 | H22 | 109.5° | 109.5° |
| H21 | C30 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C10 | H1 | 180.0° | 179.9° |
| C16 | C15 | C10 | C11 | 178.1° | 180.0° |
| C15 | C16 | C6 | H12 | 180.0° | 180.0° |
| C16 | C15 | C10 | C9 | 0.6° | 0.3° |
| C15 | C16 | C6 | N5 | 171.7° | 180.0° |
| C15 | C16 | C6 | C7 | 0.5° | 0.2° |
| C15 | C10 | C11 | C12 | 134.0° | 60.3° |
| C15 | C10 | C11 | C9 | 178.6° | 179.7° |
| C15 | C10 | C11 | C14 | 126.6° | 31.2° |
| C10 | C15 | C16 | C6 | 1.7° | 0.1° |
| C15 | C10 | C9 | C7 | 1.9° | 0.3° |
| C15 | C10 | C11 | H10 | 4.0° | 165.5° |
| C15 | C10 | C9 | H11 | 178.2° | 179.7° |
| C10 | C15 | C16 | H12 | 178.3° | 180.0° |
| C12 | C11 | C10 | C14 | 99.4° | 91.4° |
| C12 | C11 | C10 | H10 | 130.0° | 134.2° |
| C12 | C11 | C14 | H10 | 111.5° | 113.1° |
| C11 | C12 | O13 | H6 | 116.8° | 114.9° |
| C11 | C12 | O13 | H7 | 116.8° | 114.9° |
| C12 | C11 | C10 | C9 | 47.5° | 120.0° |
| C12 | C11 | C14 | O13 | 2.5° | 26.5° |
| C11 | C12 | H6 | H7 | 128.7° | 130.5° |
| C12 | C11 | C14 | H8 | 114.0° | 88.4° |
| C12 | C11 | C14 | H9 | 119.1° | 141.4° |
| C10 | C11 | C14 | H10 | 131.0° | 133.8° |
| C10 | C11 | C12 | O13 | 116.3° | 139.6° |
| C10 | C11 | C14 | O13 | 115.1° | 139.6° |
| C11 | C10 | C9 | C7 | 179.6° | 180.0° |
| C11 | C10 | C15 | H1 | 1.9° | 0.1° |
| C10 | C11 | C12 | H6 | 0.4° | 105.5° |
| C10 | C11 | C12 | H7 | 126.9° | 24.7° |
| C10 | C11 | C14 | H8 | 128.4° | 24.6° |
| C10 | C11 | C14 | H9 | 1.5° | 105.5° |
| C11 | C10 | C9 | H11 | 0.4° | 0.0° |
| C14 | C11 | C10 | C9 | 51.9° | 148.6° |
| C11 | C14 | O13 | H8 | 116.5° | 115.0° |
| C11 | C14 | O13 | H9 | 116.5° | 114.9° |
| C14 | C11 | C12 | H6 | 119.3° | 141.4° |
| C14 | C11 | C12 | H7 | 114.3° | 88.4° |
| C11 | C14 | H8 | H9 | 129.3° | 130.5° |
| O13 | C12 | H6 | H7 | 128.7° | 130.6° |
| C12 | O13 | C14 | H8 | 113.9° | 86.8° |
| C12 | O13 | C14 | H9 | 119.2° | 143.1° |
| O13 | C12 | C11 | H10 | 113.5° | 86.7° |
| C16 | C6 | N5 | C7 | 170.8° | 179.7° |
| C16 | C6 | C7 | C9 | 2.0° | 0.3° |
| C16 | C6 | N5 | C4 | 106.5° | 24.7° |
| C16 | C6 | C7 | F8 | 178.7° | 179.8° |
| C6 | C16 | C15 | H1 | 178.3° | 179.9° |
| C16 | C6 | N5 | H13 | 73.5° | 155.2° |
| C10 | C9 | C7 | C6 | 3.3° | 0.0° |
| C10 | C9 | C7 | H11 | 180.0° | 180.0° |
| C10 | C9 | C7 | F8 | 177.4° | 180.0° |
| C9 | C10 | C15 | H1 | 179.5° | 179.8° |
| C9 | C10 | C11 | H10 | 177.5° | 14.3° |
| C14 | O13 | C12 | H6 | 119.5° | 143.0° |
| C14 | O13 | C12 | H7 | 114.0° | 86.7° |
| O13 | C14 | H8 | H9 | 129.4° | 130.5° |
| O13 | C14 | C11 | H10 | 114.0° | 86.6° |
| N5 | C6 | C7 | C9 | 169.4° | 180.0° |
| C6 | N5 | C4 | H13 | 180.0° | 179.9° |
| N5 | C6 | C7 | F8 | 9.9° | 0.0° |
| C6 | N5 | C4 | C3 | 170.0° | 174.3° |
| C6 | N5 | C4 | O17 | 1.0° | 5.5° |
| N5 | C6 | C16 | H12 | 8.3° | 0.0° |
| C6 | C7 | C9 | F8 | 179.3° | 179.9° |
| C7 | C6 | N5 | C4 | 64.3° | 155.5° |
| C6 | C7 | C9 | H11 | 176.7° | 180.0° |
| C7 | C6 | C16 | H12 | 179.5° | 179.7° |
| C7 | C6 | N5 | H13 | 115.7° | 24.6° |
| N5 | C4 | C3 | C2 | 63.5° | 179.9° |
| N5 | C4 | C3 | O17 | 170.3° | 179.8° |
| N5 | C4 | C3 | C18 | 109.9° | 0.3° |
| F8 | C7 | C9 | H11 | 2.6° | 0.0° |
| C34 | C2 | C3 | CL1 | 176.0° | 180.0° |
| C34 | C2 | C3 | C4 | 174.9° | 180.0° |
| C2 | C34 | C32 | H16 | 180.0° | 180.0° |
| C34 | C2 | C3 | C18 | 1.8° | 0.3° |
| C2 | C34 | C32 | F33 | 179.6° | 180.0° |
| C2 | C34 | C32 | C19 | 0.8° | 0.2° |
| C2 | C3 | C4 | C18 | 173.4° | 179.7° |
| C2 | C3 | C4 | O17 | 126.2° | 0.3° |
| C3 | C2 | C34 | C32 | 1.3° | 0.0° |
| C2 | C3 | C18 | C19 | 0.2° | 0.4° |
| C2 | C3 | C18 | H14 | 179.8° | 179.8° |
| C3 | C2 | C34 | H16 | 178.7° | 180.0° |
| C4 | C3 | C18 | C19 | 173.7° | 180.0° |
| C3 | C4 | N5 | H13 | 10.0° | 5.6° |
| C4 | C3 | C18 | H14 | 6.3° | 0.1° |
| C4 | C3 | C2 | CL1 | 9.1° | 0.0° |
| O17 | C4 | C3 | C18 | 60.3° | 180.0° |
| O17 | C4 | N5 | H13 | 179.0° | 174.6° |
| C34 | C32 | F33 | C19 | 178.8° | 179.7° |
| C34 | C32 | C19 | C18 | 2.3° | 0.2° |
| C34 | C32 | C19 | C20 | 178.2° | 179.7° |
| C32 | C34 | C2 | CL1 | 177.2° | 180.0° |
| C3 | C18 | C19 | C32 | 1.8° | 0.1° |
| C3 | C18 | C19 | H14 | 180.0° | 179.9° |
| C3 | C18 | C19 | C20 | 177.8° | 180.0° |
| C18 | C3 | C2 | CL1 | 177.8° | 179.7° |
| F33 | C32 | C19 | C18 | 178.9° | 179.9° |
| F33 | C32 | C19 | C20 | 3.1° | 0.1° |
| F33 | C32 | C34 | H16 | 0.4° | 0.0° |
| C32 | C19 | C18 | C20 | 176.0° | 179.9° |
| C32 | C19 | C20 | N21 | 41.9° | 180.0° |
| C32 | C19 | C20 | O31 | 131.9° | 0.1° |
| C32 | C19 | C18 | H14 | 178.2° | 180.0° |
| C19 | C32 | C34 | H16 | 179.2° | 179.7° |
| C18 | C19 | C20 | N21 | 142.3° | 0.1° |
| C18 | C19 | C20 | O31 | 43.9° | 180.0° |
| C19 | C20 | N21 | O31 | 173.4° | 179.9° |
| C19 | C20 | N21 | C22 | 174.2° | 180.0° |
| C20 | C19 | C18 | H14 | 2.2° | 0.1° |
| C19 | C20 | N21 | H17 | 5.8° | 0.0° |
| C20 | N21 | C22 | H17 | 180.0° | 180.0° |
| C20 | N21 | C22 | C23 | 121.4° | 180.0° |
| C20 | N21 | C22 | H2 | 1.6° | 60.0° |
| C20 | N21 | C22 | H3 | 118.9° | 60.0° |
| O31 | C20 | N21 | C22 | 0.8° | 0.1° |
| O31 | C20 | N21 | H17 | 179.2° | 179.9° |
| N21 | C22 | C23 | C28 | 66.5° | 80.0° |
| N21 | C22 | C23 | H2 | 119.7° | 120.0° |
| N21 | C22 | C23 | H3 | 119.7° | 119.9° |
| N21 | C22 | C23 | C24 | 113.7° | 100.0° |
| N21 | C22 | H2 | H3 | 120.8° | 119.9° |
| C30 | O29 | C28 | C27 | 1.9° | 0.1° |
| C30 | O29 | C28 | C23 | 175.9° | 179.9° |
| O29 | C30 | H20 | H21 | 120.0° | 120.0° |
| O29 | C30 | H20 | H22 | 120.0° | 120.0° |
| O29 | C30 | H21 | H22 | 120.0° | 120.1° |
| O29 | C28 | C27 | C23 | 177.7° | 180.0° |
| O29 | C28 | C27 | C26 | 179.7° | 179.7° |
| O29 | C28 | C23 | C22 | 0.6° | 0.0° |
| O29 | C28 | C23 | C24 | 179.6° | 180.0° |
| O29 | C28 | C27 | H19 | 0.3° | 0.1° |
| C28 | O29 | C30 | H20 | 180.0° | 60.0° |
| C28 | O29 | C30 | H21 | 60.0° | 180.0° |
| C28 | O29 | C30 | H22 | 60.0° | 60.0° |
| C28 | C27 | C26 | H19 | 180.0° | 179.6° |
| C28 | C27 | C26 | C25 | 0.8° | 0.4° |
| C27 | C28 | C23 | C22 | 178.4° | 180.0° |
| C27 | C28 | C23 | C24 | 1.8° | 0.0° |
| C28 | C27 | C26 | H5 | 179.2° | 179.7° |
| C26 | C27 | C28 | C23 | 2.0° | 0.3° |
| C27 | C26 | C25 | H5 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 0.7° | 0.2° |
| C27 | C26 | C25 | H18 | 179.3° | 180.0° |
| C28 | C23 | C22 | C24 | 179.8° | 180.0° |
| C28 | C23 | C24 | C25 | 0.3° | 0.2° |
| C28 | C23 | C22 | H2 | 53.2° | 40.0° |
| C28 | C23 | C22 | H3 | 173.7° | 160.1° |
| C28 | C23 | C24 | H4 | 179.7° | 180.0° |
| C23 | C28 | C27 | H19 | 178.0° | 179.9° |
| C26 | C25 | C24 | C23 | 0.9° | 0.1° |
| C26 | C25 | C24 | H18 | 180.0° | 179.8° |
| C26 | C25 | C24 | H4 | 179.1° | 179.9° |
| C25 | C26 | C27 | H19 | 179.2° | 180.0° |
| C22 | C23 | C24 | C25 | 179.9° | 179.8° |
| C23 | C22 | H2 | H3 | 120.8° | 120.1° |
| C22 | C23 | C24 | H4 | 0.1° | 0.0° |
| C23 | C22 | N21 | H17 | 58.6° | 0.0° |
| C23 | C24 | C25 | H4 | 180.0° | 179.8° |
| C24 | C23 | C22 | H2 | 126.6° | 140.0° |
| C24 | C23 | C22 | H3 | 6.0° | 19.9° |
| C23 | C24 | C25 | H18 | 179.1° | 179.7° |
| C24 | C25 | C26 | H5 | 179.3° | 179.9° |
| H1 | C15 | C16 | H12 | 1.7° | 0.1° |
| H2 | C22 | N21 | H17 | 178.4° | 120.0° |
| H3 | C22 | N21 | H17 | 61.1° | 120.0° |
| H4 | C24 | C25 | H18 | 0.9° | 0.1° |
| H5 | C26 | C25 | H18 | 0.7° | 0.1° |
| H5 | C26 | C27 | H19 | 0.8° | 0.1° |
| H6 | C12 | C11 | H10 | 129.7° | 28.2° |
| H7 | C12 | C11 | H10 | 3.3° | 158.4° |
| H8 | C14 | C11 | H10 | 2.6° | 158.4° |
| H9 | C14 | C11 | H10 | 129.5° | 28.3° |
| H16 | C34 | C2 | CL1 | 2.8° | 0.0° |
| H20 | C30 | H21 | H22 | 120.0° | 120.0° |
