5LY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C13 | sing | 1.74Å | 1.74Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | 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 |
| C12 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C15 | sing | 1.51Å | 1.49Å | |
| O16 | C22 | sing | 1.44Å | 1.43Å | |
| O16 | C15 | sing | 1.43Å | 1.42Å | |
| C22 | C23 | sing | 1.55Å | 1.51Å | |
| C15 | O17 | sing | 1.44Å | 1.42Å | |
| C15 | C25 | sing | 1.53Å | 1.56Å | |
| O17 | C23 | sing | 1.45Å | 1.44Å | |
| N29 | N28 | sing | 1.40Å | 1.36Å | Aromatic |
| N29 | C30 | doub | 1.31Å | 1.31Å | Aromatic |
| C25 | N28 | sing | 1.47Å | 1.46Å | |
| C23 | C40 | sing | 1.53Å | 1.50Å | |
| N28 | C32 | sing | 1.34Å | 1.33Å | Aromatic |
| C30 | N31 | sing | 1.33Å | 1.35Å | Aromatic |
| C32 | N31 | doub | 1.31Å | 1.31Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C25 | H4 | sing | 1.09Å | 1.10Å | |
| C25 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C30 | H9 | sing | 1.08Å | 1.08Å | |
| C32 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C6 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | 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 | C14 | 119.2° | 120.0° |
| CL1 | C13 | C11 | 119.3° | 120.0° |
| C13 | C14 | C18 | 119.3° | 120.1° |
| C14 | C13 | C11 | 121.5° | 120.1° |
| C13 | C14 | H7 | 120.4° | 119.9° |
| C14 | C18 | C9 | 119.9° | 119.9° |
| C18 | C14 | H7 | 120.3° | 120.0° |
| C14 | C18 | H14 | 120.1° | 120.1° |
| C13 | C11 | C10 | 119.2° | 120.0° |
| C13 | C11 | H8 | 120.4° | 120.0° |
| C18 | C9 | C10 | 120.2° | 119.9° |
| C18 | C9 | O8 | 115.8° | 120.0° |
| C9 | C18 | H14 | 120.0° | 120.0° |
| C11 | C10 | C9 | 119.8° | 120.0° |
| C10 | C11 | H8 | 120.4° | 120.0° |
| C11 | C10 | H13 | 120.1° | 120.0° |
| C10 | C9 | O8 | 124.0° | 120.1° |
| C9 | C10 | H13 | 120.1° | 120.0° |
| C9 | O8 | C5 | 123.1° | 117.9° |
| O8 | C5 | C6 | 112.9° | 120.1° |
| O8 | C5 | C4 | 126.8° | 120.0° |
| C5 | C6 | C7 | 119.5° | 119.9° |
| C6 | C5 | C4 | 120.1° | 119.9° |
| C5 | C6 | H12 | 120.3° | 120.0° |
| C6 | C7 | CL2 | 117.0° | 120.0° |
| C6 | C7 | C12 | 121.6° | 120.1° |
| C7 | C6 | H12 | 120.3° | 120.1° |
| C5 | C4 | C3 | 119.6° | 119.9° |
| C5 | C4 | H1 | 120.2° | 120.0° |
| CL2 | C7 | C12 | 121.4° | 120.0° |
| C7 | C12 | C3 | 117.6° | 120.1° |
| C7 | C12 | C15 | 123.6° | 119.9° |
| C4 | C3 | C12 | 121.5° | 120.1° |
| C3 | C4 | H1 | 120.2° | 120.1° |
| C4 | C3 | H11 | 119.2° | 119.9° |
| C3 | C12 | C15 | 118.7° | 120.0° |
| C12 | C3 | H11 | 119.3° | 120.0° |
| C12 | C15 | O16 | 111.2° | 109.6° |
| C12 | C15 | O17 | 111.4° | 109.6° |
| C12 | C15 | C25 | 112.5° | 109.6° |
| C22 | O16 | C15 | 108.7° | 107.3° |
| O16 | C22 | C23 | 103.8° | 103.1° |
| O16 | C22 | H2 | 110.9° | 110.7° |
| O16 | C22 | H3 | 110.8° | 110.9° |
| O16 | C15 | O17 | 106.3° | 108.8° |
| O16 | C15 | C25 | 106.7° | 109.5° |
| C22 | C23 | O17 | 101.3° | 101.7° |
| C22 | C23 | C40 | 114.0° | 111.0° |
| C23 | C22 | H2 | 110.8° | 110.7° |
| C23 | C22 | H3 | 110.8° | 110.7° |
| C22 | C23 | H6 | 110.7° | 111.0° |
| O17 | C15 | C25 | 108.3° | 109.6° |
| C15 | O17 | C23 | 105.5° | 104.8° |
| C15 | C25 | N28 | 105.7° | 109.5° |
| C15 | C25 | H4 | 110.4° | 109.5° |
| C15 | C25 | H5 | 110.4° | 109.5° |
| O17 | C23 | C40 | 108.2° | 111.0° |
| O17 | C23 | H6 | 111.7° | 111.0° |
| N28 | N29 | C30 | 102.0° | 106.8° |
| N29 | N28 | C25 | 121.0° | 126.8° |
| N29 | N28 | C32 | 109.6° | 106.3° |
| N29 | C30 | N31 | 115.3° | 108.9° |
| N29 | C30 | H9 | 122.4° | 125.5° |
| C25 | N28 | C32 | 129.3° | 126.8° |
| N28 | C25 | H4 | 110.4° | 109.5° |
| N28 | C25 | H5 | 110.4° | 109.4° |
| C40 | C23 | H6 | 110.7° | 110.9° |
| C23 | C40 | H15 | 109.5° | 109.4° |
| C23 | C40 | H16 | 109.5° | 109.4° |
| C23 | C40 | H17 | 109.4° | 109.5° |
| N28 | C32 | N31 | 110.8° | 108.1° |
| N28 | C32 | H10 | 124.6° | 126.0° |
| C30 | N31 | C32 | 102.3° | 109.8° |
| N31 | C30 | H9 | 122.3° | 125.5° |
| N31 | C32 | H10 | 124.6° | 125.9° |
| H2 | C22 | H3 | 109.5° | 110.6° |
| H4 | C25 | H5 | 109.4° | 109.5° |
| H15 | C40 | H16 | 109.5° | 109.5° |
| H15 | C40 | H17 | 109.5° | 109.5° |
| H16 | C40 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C13 | C14 | C11 | 178.7° | 179.7° |
| CL1 | C13 | C14 | C18 | 177.6° | 179.7° |
| CL1 | C13 | C11 | C10 | 177.8° | 179.7° |
| CL1 | C13 | C14 | H7 | 2.4° | 0.3° |
| CL1 | C13 | C11 | H8 | 2.2° | 0.3° |
| C13 | C14 | C18 | H7 | 180.0° | 179.9° |
| C13 | C14 | C18 | C9 | 0.1° | 0.0° |
| C14 | C13 | C11 | C10 | 1.0° | 0.0° |
| C14 | C13 | C11 | H8 | 179.0° | 180.0° |
| C13 | C14 | C18 | H14 | 179.9° | 179.9° |
| C18 | C14 | C13 | C11 | 1.2° | 0.0° |
| C14 | C18 | C9 | H14 | 180.0° | 179.9° |
| C14 | C18 | C9 | C10 | 1.2° | 0.0° |
| C14 | C18 | C9 | O8 | 178.8° | 180.0° |
| C13 | C11 | C10 | H8 | 180.0° | 180.0° |
| C13 | C11 | C10 | C9 | 0.3° | 0.0° |
| C11 | C13 | C14 | H7 | 178.8° | 180.0° |
| C13 | C11 | C10 | H13 | 179.7° | 180.0° |
| C18 | C9 | C10 | C11 | 1.4° | 0.0° |
| C18 | C9 | C10 | O8 | 180.0° | 180.0° |
| C18 | C9 | O8 | C5 | 131.9° | 173.9° |
| C9 | C18 | C14 | H7 | 179.9° | 179.9° |
| C18 | C9 | C10 | H13 | 178.6° | 180.0° |
| C11 | C10 | C9 | H13 | 180.0° | 180.0° |
| C11 | C10 | C9 | O8 | 178.6° | 180.0° |
| C10 | C9 | O8 | C5 | 48.1° | 6.1° |
| C9 | C10 | C11 | H8 | 179.7° | 180.0° |
| C10 | C9 | C18 | H14 | 178.8° | 180.0° |
| C9 | O8 | C5 | C6 | 173.6° | 67.4° |
| C9 | O8 | C5 | C4 | 1.9° | 112.6° |
| O8 | C9 | C10 | H13 | 1.4° | 0.0° |
| O8 | C9 | C18 | H14 | 1.2° | 0.1° |
| O8 | C5 | C6 | C4 | 175.9° | 180.0° |
| O8 | C5 | C6 | C7 | 173.6° | 180.0° |
| O8 | C5 | C4 | C3 | 172.3° | 180.0° |
| O8 | C5 | C4 | H1 | 7.6° | 0.3° |
| O8 | C5 | C6 | H12 | 6.4° | 0.0° |
| C5 | C6 | C7 | H12 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL2 | 178.5° | 179.8° |
| C5 | C6 | C7 | C12 | 0.5° | 0.2° |
| C6 | C5 | C4 | C3 | 2.9° | 0.0° |
| C6 | C5 | C4 | H1 | 177.1° | 179.7° |
| C7 | C6 | C5 | C4 | 2.3° | 0.0° |
| C6 | C7 | CL2 | C12 | 179.0° | 179.6° |
| C6 | C7 | C12 | C3 | 2.6° | 0.4° |
| C6 | C7 | C12 | C15 | 174.5° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C12 | 0.7° | 0.2° |
| C5 | C4 | C3 | H11 | 179.3° | 179.7° |
| C4 | C5 | C6 | H12 | 177.7° | 180.0° |
| CL2 | C7 | C12 | C3 | 176.3° | 180.0° |
| CL2 | C7 | C12 | C15 | 6.6° | 0.4° |
| CL2 | C7 | C6 | H12 | 1.5° | 0.2° |
| C7 | C12 | C3 | C4 | 2.0° | 0.4° |
| C7 | C12 | C3 | C15 | 177.3° | 179.6° |
| C7 | C12 | C15 | O16 | 46.1° | 60.0° |
| C7 | C12 | C15 | O17 | 164.5° | 59.4° |
| C7 | C12 | C15 | C25 | 73.6° | 179.7° |
| C7 | C12 | C3 | H11 | 178.0° | 179.5° |
| C12 | C7 | C6 | H12 | 179.5° | 179.8° |
| C4 | C3 | C12 | H11 | 180.0° | 179.9° |
| C4 | C3 | C12 | C15 | 175.3° | 180.0° |
| C3 | C12 | C15 | O16 | 131.0° | 120.3° |
| C3 | C12 | C15 | O17 | 12.6° | 120.3° |
| C3 | C12 | C15 | C25 | 109.3° | 0.1° |
| C12 | C3 | C4 | H1 | 179.3° | 179.9° |
| C12 | C15 | O16 | C22 | 128.7° | 120.6° |
| C12 | C15 | O16 | O17 | 121.5° | 119.9° |
| C12 | C15 | O16 | C25 | 123.1° | 120.3° |
| C12 | C15 | O17 | C25 | 124.3° | 120.3° |
| C12 | C15 | O17 | C23 | 150.3° | 144.2° |
| C12 | C15 | C25 | N28 | 51.2° | 180.0° |
| C12 | C15 | C25 | H4 | 68.2° | 60.0° |
| C12 | C15 | C25 | H5 | 170.6° | 60.0° |
| C15 | C12 | C3 | H11 | 4.7° | 0.1° |
| O16 | C22 | C23 | H2 | 119.1° | 118.4° |
| O16 | C22 | C23 | H3 | 119.1° | 118.6° |
| C22 | O16 | C15 | O17 | 7.2° | 0.7° |
| C22 | O16 | C15 | C25 | 108.2° | 119.2° |
| O16 | C22 | C23 | O17 | 32.8° | 35.5° |
| O16 | C22 | C23 | C40 | 148.7° | 153.7° |
| O16 | C22 | H2 | H3 | 122.6° | 123.3° |
| O16 | C22 | C23 | H6 | 85.8° | 82.6° |
| C15 | O16 | C22 | C23 | 16.2° | 21.4° |
| O16 | C15 | O17 | C25 | 114.3° | 119.8° |
| O16 | C15 | O17 | C23 | 29.0° | 24.3° |
| O16 | C15 | C25 | N28 | 173.5° | 59.7° |
| C15 | O16 | C22 | H2 | 135.3° | 97.0° |
| C15 | O16 | C22 | H3 | 102.9° | 139.9° |
| O16 | C15 | C25 | H4 | 54.0° | 179.7° |
| O16 | C15 | C25 | H5 | 67.1° | 60.3° |
| C22 | C23 | O17 | C15 | 37.8° | 36.1° |
| C22 | C23 | O17 | C40 | 120.1° | 118.1° |
| C22 | C23 | O17 | H6 | 117.8° | 118.1° |
| C22 | C23 | C40 | H6 | 125.5° | 123.9° |
| C23 | C22 | H2 | H3 | 122.6° | 123.0° |
| C22 | C23 | C40 | H15 | 180.0° | 60.0° |
| C22 | C23 | C40 | H16 | 60.0° | 180.0° |
| C22 | C23 | C40 | H17 | 60.0° | 60.0° |
| O17 | C15 | C25 | N28 | 72.4° | 59.6° |
| C15 | O17 | C23 | C40 | 157.9° | 154.2° |
| O17 | C15 | C25 | H4 | 168.1° | 60.3° |
| O17 | C15 | C25 | H5 | 47.0° | 179.6° |
| C15 | O17 | C23 | H6 | 80.0° | 82.1° |
| C25 | C15 | O17 | C23 | 85.4° | 95.4° |
| C15 | C25 | N28 | N29 | 103.1° | 54.5° |
| C15 | C25 | N28 | H4 | 119.4° | 120.0° |
| C15 | C25 | N28 | H5 | 119.4° | 120.0° |
| C15 | C25 | N28 | C32 | 72.4° | 124.9° |
| C15 | C25 | H4 | H5 | 121.7° | 120.1° |
| O17 | C23 | C40 | H6 | 122.6° | 123.8° |
| O17 | C23 | C22 | H2 | 151.9° | 82.9° |
| O17 | C23 | C22 | H3 | 86.3° | 154.1° |
| O17 | C23 | C40 | H15 | 68.1° | 52.3° |
| O17 | C23 | C40 | H16 | 171.8° | 67.7° |
| O17 | C23 | C40 | H17 | 51.8° | 172.3° |
| N29 | N28 | C25 | C32 | 175.5° | 179.5° |
| N28 | N29 | C30 | N31 | 0.4° | 0.0° |
| N29 | N28 | C32 | N31 | 0.7° | 0.5° |
| N29 | N28 | C25 | H4 | 16.3° | 174.5° |
| N29 | N28 | C25 | H5 | 137.5° | 65.5° |
| N28 | N29 | C30 | H9 | 179.6° | 179.7° |
| N29 | N28 | C32 | H10 | 179.3° | 180.0° |
| C30 | N29 | N28 | C25 | 175.6° | 179.8° |
| C30 | N29 | N28 | C32 | 0.7° | 0.3° |
| N29 | C30 | N31 | H9 | 180.0° | 179.7° |
| N29 | C30 | N31 | C32 | 0.0° | 0.3° |
| C25 | N28 | C32 | N31 | 175.1° | 180.0° |
| N28 | C25 | H4 | H5 | 121.7° | 120.0° |
| C25 | N28 | C32 | H10 | 4.9° | 0.4° |
| C40 | C23 | C22 | H2 | 92.2° | 35.3° |
| C40 | C23 | C22 | H3 | 29.6° | 87.8° |
| C23 | C40 | H15 | H16 | 120.0° | 120.0° |
| C23 | C40 | H15 | H17 | 120.0° | 120.0° |
| C23 | C40 | H16 | H17 | 120.0° | 120.0° |
| N28 | C32 | N31 | C30 | 0.5° | 0.5° |
| N28 | C32 | N31 | H10 | 180.0° | 179.6° |
| C32 | N28 | C25 | H4 | 168.2° | 4.9° |
| C32 | N28 | C25 | H5 | 47.0° | 115.1° |
| C30 | N31 | C32 | H10 | 179.5° | 180.0° |
| C32 | N31 | C30 | H9 | 180.0° | 180.0° |
| H1 | C4 | C3 | H11 | 0.7° | 0.0° |
| H2 | C22 | C23 | H6 | 33.4° | 159.0° |
| H3 | C22 | C23 | H6 | 155.2° | 36.0° |
| H6 | C23 | C40 | H15 | 54.5° | 176.2° |
| H6 | C23 | C40 | H16 | 65.5° | 56.2° |
| H6 | C23 | C40 | H17 | 174.5° | 63.9° |
| H7 | C14 | C18 | H14 | 0.1° | 0.0° |
| H8 | C11 | C10 | H13 | 0.3° | 0.0° |
| H15 | C40 | H16 | H17 | 120.0° | 120.0° |
