5LX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C13 | sing | 1.74Å | 1.74Å | |
| C13 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O8 | sing | 1.36Å | 1.40Å | |
| O8 | C5 | sing | 1.36Å | 1.40Å | |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| CL2 | C7 | sing | 1.74Å | 1.73Å | |
| C7 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.51Å | |
| O16 | C15 | sing | 1.44Å | 1.42Å | |
| O16 | C22 | sing | 1.45Å | 1.41Å | |
| C15 | O17 | sing | 1.43Å | 1.43Å | |
| C15 | C25 | sing | 1.53Å | 1.57Å | |
| C22 | C23 | sing | 1.55Å | 1.51Å | |
| C23 | O17 | sing | 1.44Å | 1.45Å | |
| C23 | C40 | sing | 1.53Å | 1.51Å | |
| N29 | N28 | sing | 1.41Å | 1.36Å | Aromatic |
| N29 | C30 | doub | 1.31Å | 1.31Å | Aromatic |
| C25 | N28 | sing | 1.47Å | 1.46Å | |
| N28 | C32 | sing | 1.34Å | 1.33Å | Aromatic |
| C30 | N31 | sing | 1.33Å | 1.35Å | Aromatic |
| C32 | N31 | doub | 1.31Å | 1.31Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C25 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C30 | H13 | sing | 1.08Å | 1.08Å | |
| C32 | H14 | sing | 1.08Å | 1.08Å | |
| C40 | H15 | sing | 1.09Å | 1.10Å | |
| C40 | H16 | sing | 1.09Å | 1.10Å | |
| C40 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C13 | C11 | 119.3° | 120.0° |
| CL1 | C13 | C14 | 119.3° | 119.9° |
| C11 | C13 | C14 | 121.4° | 120.1° |
| C13 | C11 | C10 | 119.3° | 120.0° |
| C13 | C11 | H6 | 120.3° | 119.9° |
| C13 | C14 | C18 | 119.3° | 120.0° |
| C13 | C14 | H5 | 120.3° | 120.0° |
| C11 | C10 | C9 | 119.9° | 120.0° |
| C11 | C10 | H4 | 120.0° | 120.0° |
| C10 | C11 | H6 | 120.3° | 120.0° |
| C14 | C18 | C9 | 119.9° | 119.9° |
| C18 | C14 | H5 | 120.4° | 119.9° |
| C14 | C18 | H7 | 120.1° | 120.0° |
| C10 | C9 | C18 | 120.2° | 119.9° |
| C10 | C9 | O8 | 117.3° | 120.1° |
| C9 | C10 | H4 | 120.1° | 120.0° |
| C18 | C9 | O8 | 122.4° | 120.0° |
| C9 | C18 | H7 | 120.1° | 120.0° |
| C9 | O8 | C5 | 122.1° | 118.0° |
| O8 | C5 | C6 | 115.0° | 120.0° |
| O8 | C5 | C4 | 124.9° | 120.1° |
| C5 | C6 | C7 | 119.6° | 120.0° |
| C6 | C5 | C4 | 120.1° | 119.9° |
| C5 | C6 | H3 | 120.2° | 120.0° |
| C6 | C7 | CL2 | 117.0° | 120.0° |
| C6 | C7 | C12 | 121.6° | 120.0° |
| C7 | C6 | H3 | 120.2° | 120.1° |
| C5 | C4 | C3 | 119.6° | 120.0° |
| C5 | C4 | H2 | 120.2° | 120.0° |
| CL2 | C7 | C12 | 121.5° | 120.0° |
| C7 | C12 | C3 | 117.4° | 120.1° |
| C7 | C12 | C15 | 121.8° | 119.9° |
| C4 | C3 | C12 | 121.8° | 120.1° |
| C4 | C3 | H1 | 119.1° | 120.0° |
| C3 | C4 | H2 | 120.2° | 120.0° |
| C3 | C12 | C15 | 120.8° | 120.0° |
| C12 | C3 | H1 | 119.1° | 119.9° |
| C12 | C15 | O16 | 112.9° | 109.5° |
| C12 | C15 | O17 | 110.5° | 109.6° |
| C12 | C15 | C25 | 110.8° | 109.6° |
| C15 | O16 | C22 | 107.5° | 104.8° |
| O16 | C15 | O17 | 106.3° | 108.8° |
| O16 | C15 | C25 | 105.7° | 109.6° |
| O16 | C22 | C23 | 103.4° | 101.7° |
| O16 | C22 | H8 | 111.0° | 110.9° |
| O16 | C22 | H9 | 111.0° | 111.0° |
| O17 | C15 | C25 | 110.4° | 109.6° |
| C15 | O17 | C23 | 108.9° | 107.3° |
| C15 | C25 | N28 | 112.9° | 109.5° |
| C15 | C25 | H11 | 108.6° | 109.5° |
| C15 | C25 | H12 | 108.6° | 109.4° |
| C22 | C23 | O17 | 102.3° | 103.1° |
| C22 | C23 | C40 | 113.7° | 110.7° |
| C23 | C22 | H8 | 110.9° | 111.0° |
| C23 | C22 | H9 | 111.0° | 111.0° |
| C22 | C23 | H10 | 110.1° | 110.7° |
| O17 | C23 | C40 | 109.4° | 110.8° |
| O17 | C23 | H10 | 111.0° | 110.7° |
| C40 | C23 | H10 | 110.1° | 110.7° |
| C23 | C40 | H15 | 109.5° | 109.5° |
| C23 | C40 | H16 | 109.4° | 109.5° |
| C23 | C40 | H17 | 109.5° | 109.4° |
| N28 | N29 | C30 | 102.0° | 106.8° |
| N29 | N28 | C25 | 121.1° | 126.8° |
| N29 | N28 | C32 | 109.6° | 106.4° |
| N29 | C30 | N31 | 115.3° | 109.0° |
| N29 | C30 | H13 | 122.3° | 125.4° |
| C25 | N28 | C32 | 129.3° | 126.8° |
| N28 | C25 | H11 | 108.6° | 109.5° |
| N28 | C25 | H12 | 108.6° | 109.4° |
| N28 | C32 | N31 | 110.9° | 108.1° |
| N28 | C32 | H14 | 124.6° | 125.9° |
| C30 | N31 | C32 | 102.2° | 109.8° |
| N31 | C30 | H13 | 122.3° | 125.6° |
| N31 | C32 | H14 | 124.6° | 126.0° |
| H8 | C22 | H9 | 109.5° | 110.9° |
| H11 | C25 | H12 | 109.5° | 109.5° |
| H15 | C40 | H16 | 109.5° | 109.5° |
| H15 | C40 | H17 | 109.5° | 109.5° |
| H16 | C40 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C13 | C11 | C14 | 180.0° | 179.5° |
| CL1 | C13 | C11 | C10 | 180.0° | 180.0° |
| CL1 | C13 | C14 | C18 | 179.8° | 179.7° |
| CL1 | C13 | C14 | H5 | 0.2° | 0.2° |
| CL1 | C13 | C11 | H6 | 0.0° | 0.0° |
| C13 | C11 | C10 | H6 | 180.0° | 179.9° |
| C11 | C13 | C14 | C18 | 0.2° | 0.8° |
| C13 | C11 | C10 | C9 | 0.4° | 0.0° |
| C13 | C11 | C10 | H4 | 179.6° | 179.7° |
| C11 | C13 | C14 | H5 | 179.8° | 179.7° |
| C14 | C13 | C11 | C10 | 0.0° | 0.5° |
| C13 | C14 | C18 | H5 | 180.0° | 179.5° |
| C13 | C14 | C18 | C9 | 0.0° | 0.5° |
| C14 | C13 | C11 | H6 | 180.0° | 179.5° |
| C13 | C14 | C18 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | H4 | 180.0° | 179.8° |
| C11 | C10 | C9 | C18 | 0.6° | 0.2° |
| C11 | C10 | C9 | O8 | 176.2° | 179.8° |
| C14 | C18 | C9 | C10 | 0.4° | 0.0° |
| C14 | C18 | C9 | H7 | 180.0° | 179.5° |
| C14 | C18 | C9 | O8 | 176.3° | 180.0° |
| C10 | C9 | C18 | O8 | 176.7° | 180.0° |
| C10 | C9 | O8 | C5 | 129.8° | 102.2° |
| C9 | C10 | C11 | H6 | 179.6° | 180.0° |
| C10 | C9 | C18 | H7 | 179.6° | 179.5° |
| C18 | C9 | O8 | C5 | 53.5° | 77.9° |
| C18 | C9 | C10 | H4 | 179.4° | 180.0° |
| C9 | C18 | C14 | H5 | 180.0° | 180.0° |
| C9 | O8 | C5 | C6 | 169.7° | 176.0° |
| C9 | O8 | C5 | C4 | 9.8° | 4.0° |
| O8 | C9 | C10 | H4 | 3.8° | 0.0° |
| O8 | C9 | C18 | H7 | 3.7° | 0.5° |
| O8 | C5 | C6 | C4 | 179.5° | 180.0° |
| O8 | C5 | C6 | C7 | 178.9° | 180.0° |
| O8 | C5 | C4 | C3 | 178.2° | 180.0° |
| O8 | C5 | C4 | H2 | 1.8° | 0.0° |
| O8 | C5 | C6 | H3 | 1.1° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL2 | 177.9° | 180.0° |
| C5 | C6 | C7 | C12 | 0.8° | 0.0° |
| C6 | C5 | C4 | C3 | 1.3° | 0.0° |
| C6 | C5 | C4 | H2 | 178.7° | 180.0° |
| C7 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | C7 | CL2 | C12 | 178.7° | 180.0° |
| C6 | C7 | C12 | C3 | 1.5° | 0.0° |
| C6 | C7 | C12 | C15 | 176.8° | 179.7° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C12 | 0.5° | 0.0° |
| C5 | C4 | C3 | H1 | 179.4° | 179.7° |
| C4 | C5 | C6 | H3 | 179.4° | 180.0° |
| CL2 | C7 | C12 | C3 | 177.1° | 180.0° |
| CL2 | C7 | C12 | C15 | 4.5° | 0.3° |
| CL2 | C7 | C6 | H3 | 2.1° | 0.0° |
| C7 | C12 | C3 | C4 | 0.9° | 0.0° |
| C7 | C12 | C3 | C15 | 178.4° | 179.7° |
| C7 | C12 | C15 | O16 | 40.6° | 52.1° |
| C7 | C12 | C15 | O17 | 159.5° | 171.4° |
| C7 | C12 | C15 | C25 | 77.8° | 68.2° |
| C7 | C12 | C3 | H1 | 179.2° | 179.7° |
| C12 | C7 | C6 | H3 | 179.2° | 180.0° |
| C4 | C3 | C12 | H1 | 180.0° | 179.8° |
| C4 | C3 | C12 | C15 | 177.5° | 179.7° |
| C3 | C12 | C15 | O16 | 137.7° | 127.6° |
| C3 | C12 | C15 | O17 | 18.9° | 8.3° |
| C3 | C12 | C15 | C25 | 103.9° | 112.1° |
| C12 | C3 | C4 | H2 | 179.5° | 180.0° |
| C12 | C15 | O16 | O17 | 121.3° | 119.8° |
| C12 | C15 | O16 | C25 | 121.3° | 120.3° |
| C12 | C15 | O16 | C22 | 142.8° | 144.1° |
| C12 | C15 | O17 | C25 | 123.0° | 120.3° |
| C12 | C15 | O17 | C23 | 122.8° | 120.4° |
| C12 | C15 | C25 | N28 | 51.3° | 60.6° |
| C15 | C12 | C3 | H1 | 2.5° | 0.0° |
| C12 | C15 | C25 | H11 | 69.2° | 59.4° |
| C12 | C15 | C25 | H12 | 171.8° | 179.4° |
| O16 | C15 | O17 | C25 | 114.2° | 119.9° |
| C15 | O16 | C22 | C23 | 33.3° | 36.1° |
| O16 | C15 | O17 | C23 | 0.0° | 0.6° |
| O16 | C15 | C25 | N28 | 173.9° | 179.1° |
| C15 | O16 | C22 | H8 | 85.7° | 82.1° |
| C15 | O16 | C22 | H9 | 152.3° | 154.2° |
| O16 | C15 | C25 | H11 | 53.4° | 60.8° |
| O16 | C15 | C25 | H12 | 65.6° | 59.2° |
| C22 | O16 | C15 | O17 | 21.5° | 24.3° |
| C22 | O16 | C15 | C25 | 95.9° | 95.6° |
| O16 | C22 | C23 | H8 | 119.0° | 118.1° |
| O16 | C22 | C23 | H9 | 119.0° | 118.1° |
| O16 | C22 | C23 | O17 | 31.8° | 35.6° |
| O16 | C22 | C23 | C40 | 149.7° | 154.0° |
| O16 | C22 | H8 | H9 | 122.8° | 123.8° |
| O16 | C22 | C23 | H10 | 86.2° | 82.8° |
| C15 | O17 | C23 | C22 | 19.5° | 21.5° |
| C15 | O17 | C23 | C40 | 140.4° | 139.8° |
| O17 | C15 | C25 | N28 | 71.5° | 59.7° |
| C15 | O17 | C23 | H10 | 97.9° | 96.9° |
| O17 | C15 | C25 | H11 | 168.0° | 179.8° |
| O17 | C15 | C25 | H12 | 49.0° | 60.2° |
| C25 | C15 | O17 | C23 | 114.2° | 119.2° |
| C15 | C25 | N28 | N29 | 102.9° | 54.3° |
| C15 | C25 | N28 | H11 | 120.5° | 120.1° |
| C15 | C25 | N28 | H12 | 120.5° | 120.0° |
| C15 | C25 | N28 | C32 | 77.1° | 125.2° |
| C15 | C25 | H11 | H12 | 118.4° | 120.0° |
| C22 | C23 | O17 | C40 | 120.9° | 118.4° |
| C22 | C23 | O17 | H10 | 117.4° | 118.4° |
| C22 | C23 | C40 | H10 | 124.1° | 123.1° |
| C23 | C22 | H8 | H9 | 122.8° | 123.9° |
| C22 | C23 | C40 | H15 | 180.0° | 60.0° |
| C22 | C23 | C40 | H16 | 60.0° | 180.0° |
| C22 | C23 | C40 | H17 | 60.0° | 60.1° |
| O17 | C23 | C40 | H10 | 122.3° | 123.2° |
| O17 | C23 | C22 | H8 | 87.2° | 82.5° |
| O17 | C23 | C22 | H9 | 150.9° | 153.6° |
| O17 | C23 | C40 | H15 | 66.3° | 173.6° |
| O17 | C23 | C40 | H16 | 53.6° | 66.3° |
| O17 | C23 | C40 | H17 | 173.7° | 53.6° |
| C40 | C23 | C22 | H8 | 30.7° | 35.9° |
| C40 | C23 | C22 | H9 | 91.3° | 87.9° |
| C23 | C40 | H15 | H16 | 120.0° | 120.0° |
| C23 | C40 | H15 | H17 | 120.0° | 120.0° |
| C23 | C40 | H16 | H17 | 120.0° | 119.9° |
| N29 | N28 | C25 | C32 | 180.0° | 179.6° |
| N28 | N29 | C30 | N31 | 0.1° | 0.1° |
| N29 | N28 | C32 | N31 | 0.1° | 0.4° |
| N29 | N28 | C25 | H11 | 17.6° | 174.4° |
| N29 | N28 | C25 | H12 | 136.6° | 65.6° |
| N28 | N29 | C30 | H13 | 179.9° | 179.9° |
| N29 | N28 | C32 | H14 | 180.0° | 179.7° |
| C30 | N29 | N28 | C25 | 179.9° | 179.9° |
| C30 | N29 | N28 | C32 | 0.1° | 0.3° |
| N29 | C30 | N31 | H13 | 180.0° | 180.0° |
| N29 | C30 | N31 | C32 | 0.1° | 0.2° |
| C25 | N28 | C32 | N31 | 180.0° | 180.0° |
| N28 | C25 | H11 | H12 | 118.4° | 120.0° |
| C25 | N28 | C32 | H14 | 0.0° | 0.1° |
| N28 | C32 | N31 | C30 | 0.0° | 0.4° |
| N28 | C32 | N31 | H14 | 180.0° | 179.9° |
| C32 | N28 | C25 | H11 | 162.3° | 5.2° |
| C32 | N28 | C25 | H12 | 43.4° | 114.8° |
| C30 | N31 | C32 | H14 | 180.0° | 179.8° |
| C32 | N31 | C30 | H13 | 180.0° | 179.8° |
| H1 | C3 | C4 | H2 | 0.5° | 0.3° |
| H4 | C10 | C11 | H6 | 0.4° | 0.2° |
| H5 | C14 | C18 | H7 | 0.0° | 0.5° |
| H8 | C22 | C23 | H10 | 154.8° | 159.1° |
| H9 | C22 | C23 | H10 | 32.8° | 35.2° |
| H10 | C23 | C40 | H15 | 55.9° | 63.2° |
| H10 | C23 | C40 | H16 | 175.9° | 56.9° |
| H10 | C23 | C40 | H17 | 64.1° | 176.8° |
| H15 | C40 | H16 | H17 | 120.0° | 120.0° |
