5LZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C13 | sing | 1.74Å | 1.74Å | |
| C11 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C18 | 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 | 1.50Å | |
| O17 | C23 | sing | 1.44Å | 1.44Å | |
| O17 | C15 | sing | 1.43Å | 1.42Å | |
| C23 | C40 | sing | 1.53Å | 1.50Å | |
| C23 | C22 | sing | 1.55Å | 1.51Å | |
| C15 | O16 | sing | 1.44Å | 1.42Å | |
| C15 | C25 | sing | 1.53Å | 1.55Å | |
| C22 | O16 | sing | 1.45Å | 1.43Å | |
| N29 | C30 | doub | 1.31Å | 1.31Å | Aromatic |
| N29 | N28 | sing | 1.40Å | 1.36Å | Aromatic |
| C25 | N28 | sing | 1.47Å | 1.46Å | |
| C30 | N31 | sing | 1.33Å | 1.35Å | Aromatic |
| N28 | C32 | sing | 1.34Å | 1.33Å | Aromatic |
| C32 | N31 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | 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° | 119.9° |
| CL1 | C13 | C14 | 119.3° | 120.0° |
| C13 | C11 | C10 | 119.3° | 120.1° |
| C11 | C13 | C14 | 121.5° | 120.1° |
| C13 | C11 | H5 | 120.3° | 120.0° |
| C11 | C10 | C9 | 119.8° | 119.9° |
| C11 | C10 | H4 | 120.1° | 120.1° |
| C10 | C11 | H5 | 120.3° | 119.9° |
| C13 | C14 | C18 | 119.2° | 120.0° |
| C13 | C14 | H6 | 120.4° | 120.0° |
| C10 | C9 | C18 | 120.2° | 119.9° |
| C10 | C9 | O8 | 116.6° | 120.0° |
| C9 | C10 | H4 | 120.1° | 120.0° |
| C14 | C18 | C9 | 119.9° | 119.9° |
| C18 | C14 | H6 | 120.4° | 120.0° |
| C14 | C18 | H7 | 120.0° | 120.0° |
| C18 | C9 | O8 | 123.2° | 120.0° |
| C9 | C18 | H7 | 120.0° | 120.0° |
| C9 | O8 | C5 | 121.8° | 118.0° |
| O8 | C5 | C6 | 115.8° | 120.0° |
| O8 | C5 | C4 | 124.1° | 120.0° |
| C5 | C6 | C7 | 119.5° | 119.9° |
| C6 | C5 | C4 | 120.1° | 119.9° |
| C5 | C6 | H2 | 120.3° | 120.1° |
| C6 | C7 | CL2 | 117.1° | 120.0° |
| C6 | C7 | C12 | 121.6° | 120.0° |
| C7 | C6 | H2 | 120.3° | 120.0° |
| C5 | C4 | C3 | 119.6° | 120.0° |
| C5 | C4 | H1 | 120.2° | 120.1° |
| CL2 | C7 | C12 | 121.3° | 120.0° |
| C7 | C12 | C3 | 117.5° | 120.1° |
| C7 | C12 | C15 | 123.3° | 119.9° |
| C4 | C3 | C12 | 121.6° | 120.1° |
| C3 | C4 | H1 | 120.2° | 120.0° |
| C4 | C3 | H3 | 119.2° | 120.0° |
| C3 | C12 | C15 | 119.2° | 120.0° |
| C12 | C3 | H3 | 119.2° | 119.9° |
| C12 | C15 | O17 | 111.7° | 109.7° |
| C12 | C15 | O16 | 109.8° | 109.6° |
| C12 | C15 | C25 | 112.7° | 109.6° |
| C23 | O17 | C15 | 107.4° | 107.2° |
| O17 | C23 | C40 | 107.8° | 110.7° |
| O17 | C23 | C22 | 101.7° | 103.1° |
| O17 | C23 | H10 | 111.8° | 110.6° |
| O17 | C15 | O16 | 106.4° | 108.8° |
| O17 | C15 | C25 | 105.7° | 109.5° |
| C40 | C23 | C22 | 113.6° | 110.7° |
| C40 | C23 | H10 | 110.8° | 110.6° |
| C23 | C40 | H15 | 109.5° | 109.5° |
| C23 | C40 | H16 | 109.5° | 109.5° |
| C23 | C40 | H17 | 109.5° | 109.5° |
| C23 | C22 | O16 | 104.1° | 101.7° |
| C23 | C22 | H8 | 110.8° | 111.0° |
| C23 | C22 | H9 | 110.8° | 110.9° |
| C22 | C23 | H10 | 110.7° | 110.8° |
| O16 | C15 | C25 | 110.4° | 109.6° |
| C15 | O16 | C22 | 109.0° | 104.8° |
| C15 | C25 | N28 | 107.0° | 109.4° |
| C15 | C25 | H11 | 110.1° | 109.5° |
| C15 | C25 | H12 | 110.1° | 109.5° |
| O16 | C22 | H8 | 110.8° | 111.0° |
| O16 | C22 | H9 | 110.8° | 111.0° |
| C30 | N29 | N28 | 102.1° | 106.8° |
| N29 | C30 | N31 | 115.3° | 109.0° |
| N29 | C30 | H13 | 122.3° | 125.5° |
| N29 | N28 | C25 | 121.1° | 126.8° |
| N29 | N28 | C32 | 109.5° | 106.4° |
| C25 | N28 | C32 | 129.3° | 126.8° |
| N28 | C25 | H11 | 110.1° | 109.5° |
| N28 | C25 | H12 | 110.1° | 109.4° |
| C30 | N31 | C32 | 102.2° | 109.8° |
| N31 | C30 | H13 | 122.3° | 125.5° |
| N28 | C32 | N31 | 110.9° | 108.1° |
| N28 | C32 | H14 | 124.6° | 126.0° |
| N31 | C32 | H14 | 124.6° | 125.9° |
| H8 | C22 | H9 | 109.5° | 110.9° |
| H11 | C25 | H12 | 109.4° | 109.5° |
| H15 | C40 | H16 | 109.4° | 109.4° |
| 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 | C11 | C14 | 178.8° | 180.0° |
| CL1 | C13 | C11 | C10 | 177.6° | 180.0° |
| CL1 | C13 | C14 | C18 | 177.9° | 180.0° |
| CL1 | C13 | C11 | H5 | 2.4° | 0.0° |
| CL1 | C13 | C14 | H6 | 2.1° | 0.0° |
| C13 | C11 | C10 | H5 | 180.0° | 180.0° |
| C13 | C11 | C10 | C9 | 0.0° | 0.0° |
| C11 | C13 | C14 | C18 | 0.9° | 0.0° |
| C13 | C11 | C10 | H4 | 180.0° | 180.0° |
| C11 | C13 | C14 | H6 | 179.1° | 180.0° |
| C10 | C11 | C13 | C14 | 1.2° | 0.0° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C18 | 1.5° | 0.0° |
| C11 | C10 | C9 | O8 | 177.0° | 179.7° |
| C13 | C14 | C18 | H6 | 180.0° | 180.0° |
| C13 | C14 | C18 | C9 | 0.6° | 0.0° |
| C14 | C13 | C11 | H5 | 178.8° | 180.0° |
| C13 | C14 | C18 | H7 | 179.4° | 179.7° |
| C10 | C9 | C18 | C14 | 1.8° | 0.0° |
| C10 | C9 | C18 | O8 | 178.3° | 179.7° |
| C10 | C9 | O8 | C5 | 141.6° | 173.6° |
| C9 | C10 | C11 | H5 | 180.0° | 180.0° |
| C10 | C9 | C18 | H7 | 178.2° | 179.7° |
| C14 | C18 | C9 | H7 | 180.0° | 179.8° |
| C14 | C18 | C9 | O8 | 176.5° | 179.7° |
| C18 | C9 | O8 | C5 | 36.7° | 6.1° |
| C18 | C9 | C10 | H4 | 178.5° | 180.0° |
| C9 | C18 | C14 | H6 | 179.4° | 180.0° |
| C9 | O8 | C5 | C6 | 150.1° | 67.4° |
| C9 | O8 | C5 | C4 | 29.8° | 112.6° |
| O8 | C9 | C10 | H4 | 3.1° | 0.3° |
| O8 | C9 | C18 | H7 | 3.5° | 0.0° |
| O8 | C5 | C6 | C4 | 179.9° | 180.0° |
| O8 | C5 | C6 | C7 | 179.7° | 180.0° |
| O8 | C5 | C4 | C3 | 178.7° | 180.0° |
| O8 | C5 | C4 | H1 | 1.3° | 0.3° |
| O8 | C5 | C6 | H2 | 0.3° | 0.0° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL2 | 177.4° | 179.9° |
| C5 | C6 | C7 | C12 | 1.0° | 0.3° |
| C6 | C5 | C4 | C3 | 1.2° | 0.0° |
| C6 | C5 | C4 | H1 | 178.8° | 179.7° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C7 | CL2 | C12 | 178.4° | 179.7° |
| C6 | C7 | C12 | C3 | 1.2° | 0.5° |
| C6 | C7 | C12 | C15 | 179.1° | 180.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C12 | 1.0° | 0.3° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C5 | C4 | C3 | H3 | 179.0° | 179.7° |
| CL2 | C7 | C12 | C3 | 177.2° | 179.8° |
| CL2 | C7 | C12 | C15 | 2.5° | 0.3° |
| CL2 | C7 | C6 | H2 | 2.6° | 0.0° |
| C7 | C12 | C3 | C4 | 0.2° | 0.5° |
| C7 | C12 | C3 | C15 | 179.7° | 179.5° |
| C7 | C12 | C15 | O17 | 41.0° | 60.1° |
| C7 | C12 | C15 | O16 | 158.7° | 59.3° |
| C7 | C12 | C15 | C25 | 77.8° | 179.7° |
| C12 | C7 | C6 | H2 | 179.0° | 179.7° |
| C7 | C12 | C3 | H3 | 179.8° | 179.4° |
| C4 | C3 | C12 | H3 | 180.0° | 180.0° |
| C4 | C3 | C12 | C15 | 179.9° | 180.0° |
| C3 | C12 | C15 | O17 | 139.3° | 120.4° |
| C3 | C12 | C15 | O16 | 21.6° | 120.2° |
| C3 | C12 | C15 | C25 | 101.9° | 0.2° |
| C12 | C3 | C4 | H1 | 179.0° | 179.9° |
| C12 | C15 | O17 | C23 | 97.8° | 120.6° |
| C12 | C15 | O17 | O16 | 119.8° | 119.9° |
| C12 | C15 | O17 | C25 | 122.8° | 120.3° |
| C12 | C15 | O16 | C25 | 124.8° | 120.3° |
| C12 | C15 | O16 | C22 | 120.2° | 144.2° |
| C12 | C15 | C25 | N28 | 52.7° | 180.0° |
| C15 | C12 | C3 | H3 | 0.1° | 0.1° |
| C12 | C15 | C25 | H11 | 67.0° | 60.0° |
| C12 | C15 | C25 | H12 | 172.3° | 60.1° |
| O17 | C23 | C40 | C22 | 111.9° | 113.7° |
| O17 | C23 | C40 | H10 | 122.7° | 123.0° |
| O17 | C23 | C22 | H10 | 118.9° | 118.4° |
| C23 | O17 | C15 | O16 | 22.0° | 0.7° |
| C23 | O17 | C15 | C25 | 139.4° | 119.1° |
| O17 | C23 | C22 | O16 | 31.4° | 35.5° |
| O17 | C23 | C22 | H8 | 87.8° | 153.7° |
| O17 | C23 | C22 | H9 | 150.5° | 82.6° |
| O17 | C23 | C40 | H15 | 180.0° | 61.4° |
| O17 | C23 | C40 | H16 | 60.0° | 178.6° |
| O17 | C23 | C40 | H17 | 60.0° | 58.6° |
| C15 | O17 | C23 | C40 | 152.6° | 139.9° |
| C15 | O17 | C23 | C22 | 32.9° | 21.4° |
| O17 | C15 | O16 | C25 | 114.2° | 119.7° |
| O17 | C15 | O16 | C22 | 0.8° | 24.3° |
| O17 | C15 | C25 | N28 | 174.9° | 59.7° |
| C15 | O17 | C23 | H10 | 85.3° | 97.1° |
| O17 | C15 | C25 | H11 | 55.2° | 179.7° |
| O17 | C15 | C25 | H12 | 65.5° | 60.3° |
| C40 | C23 | C22 | H10 | 125.5° | 123.2° |
| C40 | C23 | C22 | O16 | 146.9° | 154.0° |
| C40 | C23 | C22 | H8 | 27.8° | 87.9° |
| C40 | C23 | C22 | H9 | 94.0° | 35.8° |
| C23 | C40 | H15 | H16 | 120.0° | 120.0° |
| C23 | C40 | H15 | H17 | 120.0° | 120.0° |
| C23 | C40 | H16 | H17 | 120.0° | 120.0° |
| C23 | C22 | O16 | C15 | 19.3° | 36.1° |
| C23 | C22 | O16 | H8 | 119.2° | 118.1° |
| C23 | C22 | O16 | H9 | 119.1° | 118.1° |
| C23 | C22 | H8 | H9 | 122.5° | 123.8° |
| C22 | C23 | C40 | H15 | 68.1° | 175.1° |
| C22 | C23 | C40 | H16 | 51.8° | 64.9° |
| C22 | C23 | C40 | H17 | 171.9° | 55.1° |
| O16 | C15 | C25 | N28 | 70.5° | 59.6° |
| C15 | O16 | C22 | H8 | 99.9° | 154.2° |
| C15 | O16 | C22 | H9 | 138.4° | 82.0° |
| O16 | C15 | C25 | H11 | 169.9° | 60.4° |
| O16 | C15 | C25 | H12 | 49.1° | 179.6° |
| C25 | C15 | O16 | C22 | 115.0° | 95.4° |
| C15 | C25 | N28 | N29 | 104.5° | 54.7° |
| C15 | C25 | N28 | H11 | 119.6° | 120.0° |
| C15 | C25 | N28 | H12 | 119.6° | 120.0° |
| C15 | C25 | N28 | C32 | 71.8° | 125.0° |
| C15 | C25 | H11 | H12 | 121.1° | 120.0° |
| O16 | C22 | H8 | H9 | 122.5° | 123.9° |
| O16 | C22 | C23 | H10 | 87.5° | 82.9° |
| C30 | N29 | N28 | C25 | 176.4° | 180.0° |
| N29 | C30 | N31 | H13 | 180.0° | 180.0° |
| C30 | N29 | N28 | C32 | 0.5° | 0.2° |
| N29 | C30 | N31 | C32 | 0.0° | 0.3° |
| N29 | N28 | C25 | C32 | 176.3° | 179.7° |
| N28 | N29 | C30 | N31 | 0.3° | 0.0° |
| N29 | N28 | C32 | N31 | 0.6° | 0.4° |
| N29 | N28 | C25 | H11 | 15.1° | 174.7° |
| N29 | N28 | C25 | H12 | 135.9° | 65.3° |
| N28 | N29 | C30 | H13 | 179.7° | 180.0° |
| N29 | N28 | C32 | H14 | 179.4° | 179.8° |
| C25 | N28 | C32 | N31 | 176.0° | 179.9° |
| N28 | C25 | H11 | H12 | 121.2° | 120.0° |
| C25 | N28 | C32 | H14 | 4.0° | 0.0° |
| C30 | N31 | C32 | N28 | 0.4° | 0.4° |
| C30 | N31 | C32 | H14 | 179.6° | 179.7° |
| N28 | C32 | N31 | H14 | 180.0° | 179.9° |
| C32 | N28 | C25 | H11 | 168.6° | 5.0° |
| C32 | N28 | C25 | H12 | 47.8° | 115.0° |
| C32 | N31 | C30 | H13 | 179.9° | 179.8° |
| H1 | C4 | C3 | H3 | 1.0° | 0.0° |
| H4 | C10 | C11 | H5 | 0.0° | 0.0° |
| H6 | C14 | C18 | H7 | 0.6° | 0.2° |
| H8 | C22 | C23 | H10 | 153.3° | 35.3° |
| H9 | C22 | C23 | H10 | 31.6° | 159.0° |
| H10 | C23 | C40 | H15 | 57.4° | 61.5° |
| H10 | C23 | C40 | H16 | 177.3° | 58.4° |
| H10 | C23 | C40 | H17 | 62.6° | 178.4° |
| H15 | C40 | H16 | H17 | 120.0° | 120.0° |
