5LW
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 | 1.38Å | 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 | |
C40 | C23 | sing | 1.53Å | 1.51Å | |
O17 | C15 | sing | 1.44Å | 1.43Å | |
O17 | C23 | sing | 1.45Å | 1.44Å | |
C15 | O16 | sing | 1.43Å | 1.42Å | |
C15 | C25 | sing | 1.53Å | 1.56Å | |
C23 | C22 | sing | 1.55Å | 1.51Å | |
C22 | O16 | sing | 1.44Å | 1.42Å | |
N29 | N28 | sing | 1.40Å | 1.36Å | Aromatic |
N29 | C30 | doub | 1.31Å | 1.31Å | Aromatic |
C25 | N28 | sing | 1.47Å | 1.45Å | |
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 | |
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° | 120.0° |
CL1 | C13 | C14 | 119.3° | 119.9° |
C13 | C11 | C10 | 119.3° | 120.0° |
C11 | C13 | C14 | 121.4° | 120.1° |
C13 | C11 | H5 | 120.4° | 120.0° |
C11 | C10 | C9 | 119.9° | 120.0° |
C11 | C10 | H4 | 120.0° | 120.0° |
C10 | C11 | H5 | 120.3° | 120.0° |
C13 | C14 | C18 | 119.3° | 120.1° |
C13 | C14 | H6 | 120.4° | 120.0° |
C10 | C9 | C18 | 120.2° | 119.9° |
C10 | C9 | O8 | 116.7° | 120.1° |
C9 | C10 | H4 | 120.1° | 120.0° |
C14 | C18 | C9 | 119.9° | 120.0° |
C18 | C14 | H6 | 120.4° | 120.0° |
C14 | C18 | H7 | 120.1° | 120.0° |
C18 | C9 | O8 | 123.1° | 120.1° |
C9 | C18 | H7 | 120.1° | 120.0° |
C9 | O8 | C5 | 122.1° | 118.0° |
O8 | C5 | C6 | 115.4° | 120.0° |
O8 | C5 | C4 | 124.5° | 120.1° |
C5 | C6 | C7 | 119.5° | 119.9° |
C6 | C5 | C4 | 120.1° | 119.9° |
C5 | C6 | H3 | 120.3° | 120.1° |
C6 | C7 | CL2 | 117.1° | 120.0° |
C6 | C7 | C12 | 121.5° | 120.1° |
C7 | C6 | H3 | 120.3° | 120.0° |
C5 | C4 | C3 | 119.7° | 120.0° |
C5 | C4 | H2 | 120.2° | 120.0° |
CL2 | C7 | C12 | 121.3° | 120.0° |
C7 | C12 | C3 | 117.6° | 120.1° |
C7 | C12 | C15 | 122.9° | 120.0° |
C4 | C3 | C12 | 121.6° | 120.1° |
C4 | C3 | H1 | 119.2° | 120.0° |
C3 | C4 | H2 | 120.2° | 120.0° |
C3 | C12 | C15 | 119.5° | 119.9° |
C12 | C3 | H1 | 119.2° | 119.9° |
C12 | C15 | O17 | 113.5° | 109.6° |
C12 | C15 | O16 | 109.4° | 109.6° |
C12 | C15 | C25 | 112.9° | 109.7° |
C40 | C23 | O17 | 109.3° | 111.0° |
C40 | C23 | C22 | 114.2° | 111.0° |
C40 | C23 | H10 | 110.2° | 110.9° |
C23 | C40 | H15 | 109.5° | 109.5° |
C23 | C40 | H16 | 109.5° | 109.5° |
C23 | C40 | H17 | 109.5° | 109.4° |
C15 | O17 | C23 | 108.4° | 104.8° |
O17 | C15 | O16 | 106.4° | 108.8° |
O17 | C15 | C25 | 104.5° | 109.5° |
O17 | C23 | C22 | 101.4° | 101.7° |
O17 | C23 | H10 | 111.2° | 111.0° |
O16 | C15 | C25 | 109.8° | 109.7° |
C15 | O16 | C22 | 107.7° | 107.3° |
C15 | C25 | N28 | 109.0° | 109.4° |
C15 | C25 | H11 | 109.6° | 109.5° |
C15 | C25 | H12 | 109.6° | 109.5° |
C23 | C22 | O16 | 103.1° | 103.1° |
C23 | C22 | H8 | 111.0° | 110.7° |
C23 | C22 | H9 | 111.0° | 110.9° |
C22 | C23 | H10 | 110.2° | 110.9° |
O16 | C22 | H8 | 111.0° | 110.7° |
O16 | C22 | H9 | 111.0° | 110.8° |
N28 | N29 | C30 | 102.2° | 106.8° |
N29 | N28 | C25 | 121.3° | 126.8° |
N29 | N28 | C32 | 109.2° | 106.4° |
N29 | C30 | N31 | 115.3° | 108.9° |
N29 | C30 | H13 | 122.4° | 125.6° |
C25 | N28 | C32 | 129.4° | 126.8° |
N28 | C25 | H11 | 109.6° | 109.4° |
N28 | C25 | H12 | 109.6° | 109.4° |
N28 | C32 | N31 | 111.0° | 108.1° |
N28 | C32 | H14 | 124.5° | 126.0° |
C30 | N31 | C32 | 102.2° | 109.8° |
N31 | C30 | H13 | 122.3° | 125.5° |
N31 | C32 | H14 | 124.5° | 126.0° |
H8 | C22 | H9 | 109.5° | 110.6° |
H11 | C25 | H12 | 109.5° | 109.5° |
H15 | C40 | H16 | 109.5° | 109.5° |
H15 | C40 | H17 | 109.5° | 109.4° |
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 | 177.7° | 180.0° |
CL1 | C13 | C14 | C18 | 177.9° | 180.0° |
CL1 | C13 | C11 | H5 | 2.3° | 0.0° |
CL1 | C13 | C14 | H6 | 2.0° | 0.0° |
C13 | C11 | C10 | H5 | 180.0° | 179.9° |
C13 | C11 | C10 | C9 | 0.2° | 0.1° |
C11 | C13 | C14 | C18 | 0.9° | 0.0° |
C13 | C11 | C10 | H4 | 179.8° | 180.0° |
C11 | C13 | C14 | H6 | 179.2° | 180.0° |
C10 | C11 | C13 | C14 | 1.1° | 0.0° |
C11 | C10 | C9 | H4 | 180.0° | 179.9° |
C11 | C10 | C9 | C18 | 1.0° | 0.1° |
C11 | C10 | C9 | O8 | 178.7° | 179.7° |
C13 | C14 | C18 | H6 | 180.0° | 180.0° |
C13 | C14 | C18 | C9 | 0.3° | 0.0° |
C14 | C13 | C11 | H5 | 178.9° | 180.0° |
C13 | C14 | C18 | H7 | 179.7° | 179.7° |
C10 | C9 | C18 | C14 | 1.3° | 0.1° |
C10 | C9 | C18 | O8 | 179.7° | 179.8° |
C10 | C9 | O8 | C5 | 135.3° | 75.9° |
C9 | C10 | C11 | H5 | 179.8° | 180.0° |
C10 | C9 | C18 | H7 | 178.7° | 179.7° |
C14 | C18 | C9 | H7 | 180.0° | 179.6° |
C14 | C18 | C9 | O8 | 178.4° | 179.7° |
C18 | C9 | O8 | C5 | 44.5° | 104.3° |
C18 | C9 | C10 | H4 | 179.0° | 180.0° |
C9 | C18 | C14 | H6 | 179.6° | 180.0° |
C9 | O8 | C5 | C6 | 157.4° | 175.3° |
C9 | O8 | C5 | C4 | 22.3° | 4.8° |
O8 | C9 | C10 | H4 | 1.3° | 0.2° |
O8 | C9 | C18 | H7 | 1.6° | 0.1° |
O8 | C5 | C6 | C4 | 179.7° | 179.9° |
O8 | C5 | C6 | C7 | 179.4° | 180.0° |
O8 | C5 | C4 | C3 | 178.5° | 180.0° |
O8 | C5 | C4 | H2 | 1.5° | 0.0° |
O8 | C5 | C6 | H3 | 0.6° | 0.1° |
C5 | C6 | C7 | H3 | 180.0° | 180.0° |
C5 | C6 | C7 | CL2 | 177.6° | 179.7° |
C5 | C6 | C7 | C12 | 0.9° | 0.0° |
C6 | C5 | C4 | C3 | 1.2° | 0.1° |
C6 | C5 | C4 | H2 | 178.8° | 179.9° |
C7 | C6 | C5 | C4 | 0.3° | 0.1° |
C6 | C7 | CL2 | C12 | 178.5° | 179.7° |
C6 | C7 | C12 | C3 | 1.2° | 0.1° |
C6 | C7 | C12 | C15 | 179.1° | 180.0° |
C5 | C4 | C3 | H2 | 180.0° | 180.0° |
C5 | C4 | C3 | C12 | 0.9° | 0.0° |
C5 | C4 | C3 | H1 | 179.1° | 180.0° |
C4 | C5 | C6 | H3 | 179.7° | 180.0° |
CL2 | C7 | C12 | C3 | 177.3° | 179.7° |
CL2 | C7 | C12 | C15 | 2.4° | 0.4° |
CL2 | C7 | C6 | H3 | 2.4° | 0.3° |
C7 | C12 | C3 | C4 | 0.2° | 0.0° |
C7 | C12 | C3 | C15 | 179.7° | 179.9° |
C7 | C12 | C15 | O17 | 39.4° | 59.4° |
C7 | C12 | C15 | O16 | 158.0° | 60.0° |
C7 | C12 | C15 | C25 | 79.4° | 179.6° |
C7 | C12 | C3 | H1 | 179.7° | 180.0° |
C12 | C7 | C6 | H3 | 179.1° | 179.9° |
C4 | C3 | C12 | H1 | 180.0° | 180.0° |
C4 | C3 | C12 | C15 | 180.0° | 179.9° |
C3 | C12 | C15 | O17 | 140.9° | 120.7° |
C3 | C12 | C15 | O16 | 22.3° | 119.9° |
C3 | C12 | C15 | C25 | 100.3° | 0.5° |
C12 | C3 | C4 | H2 | 179.1° | 180.0° |
C12 | C15 | O17 | O16 | 120.4° | 119.9° |
C12 | C15 | O17 | C25 | 123.5° | 120.3° |
C12 | C15 | O17 | C23 | 128.8° | 144.2° |
C12 | C15 | O16 | C25 | 124.4° | 120.5° |
C12 | C15 | O16 | C22 | 107.4° | 120.6° |
C12 | C15 | C25 | N28 | 57.0° | 64.4° |
C15 | C12 | C3 | H1 | 0.0° | 0.1° |
C12 | C15 | C25 | H11 | 62.9° | 55.6° |
C12 | C15 | C25 | H12 | 176.9° | 175.6° |
C40 | C23 | O17 | C15 | 147.9° | 154.2° |
C40 | C23 | O17 | C22 | 120.9° | 118.1° |
C40 | C23 | O17 | H10 | 121.9° | 123.8° |
C40 | C23 | C22 | H10 | 124.8° | 123.7° |
C40 | C23 | C22 | O16 | 152.9° | 153.7° |
C40 | C23 | C22 | H8 | 88.1° | 35.3° |
C40 | C23 | C22 | H9 | 34.0° | 87.8° |
C23 | C40 | H15 | H16 | 120.0° | 120.1° |
C23 | C40 | H15 | H17 | 120.0° | 119.9° |
C23 | C40 | H16 | H17 | 120.0° | 120.0° |
O17 | C15 | O16 | C25 | 112.6° | 119.7° |
C15 | O17 | C23 | C22 | 26.9° | 36.0° |
O17 | C15 | O16 | C22 | 15.6° | 0.7° |
O17 | C15 | C25 | N28 | 179.1° | 175.3° |
C15 | O17 | C23 | H10 | 90.2° | 82.0° |
O17 | C15 | C25 | H11 | 60.9° | 64.7° |
O17 | C15 | C25 | H12 | 59.2° | 55.4° |
C23 | O17 | C15 | O16 | 8.4° | 24.3° |
C23 | O17 | C15 | C25 | 107.8° | 95.5° |
O17 | C23 | C22 | H10 | 117.8° | 118.1° |
O17 | C23 | C22 | O16 | 35.5° | 35.5° |
O17 | C23 | C22 | H8 | 154.5° | 82.9° |
O17 | C23 | C22 | H9 | 83.4° | 154.1° |
O17 | C23 | C40 | H15 | 180.0° | 58.5° |
O17 | C23 | C40 | H16 | 60.0° | 178.6° |
O17 | C23 | C40 | H17 | 60.0° | 61.4° |
C15 | O16 | C22 | C23 | 32.0° | 21.4° |
O16 | C15 | C25 | N28 | 65.4° | 56.1° |
C15 | O16 | C22 | H8 | 151.0° | 97.0° |
C15 | O16 | C22 | H9 | 86.9° | 140.0° |
O16 | C15 | C25 | H11 | 174.7° | 176.0° |
O16 | C15 | C25 | H12 | 54.5° | 63.9° |
C25 | C15 | O16 | C22 | 128.1° | 119.0° |
C15 | C25 | N28 | N29 | 102.8° | 53.8° |
C15 | C25 | N28 | H11 | 119.9° | 120.0° |
C15 | C25 | N28 | H12 | 119.9° | 120.0° |
C15 | C25 | N28 | C32 | 74.1° | 125.9° |
C15 | C25 | H11 | H12 | 120.2° | 120.1° |
C23 | C22 | O16 | H8 | 119.0° | 118.4° |
C23 | C22 | O16 | H9 | 119.0° | 118.7° |
C23 | C22 | H8 | H9 | 122.9° | 123.2° |
C22 | C23 | C40 | H15 | 67.3° | 53.9° |
C22 | C23 | C40 | H16 | 172.7° | 66.2° |
C22 | C23 | C40 | H17 | 52.7° | 173.8° |
O16 | C22 | H8 | H9 | 123.0° | 123.1° |
O16 | C22 | C23 | H10 | 82.3° | 82.6° |
N29 | N28 | C25 | C32 | 176.9° | 179.7° |
N28 | N29 | C30 | N31 | 0.3° | 0.0° |
N29 | N28 | C32 | N31 | 0.5° | 0.4° |
N29 | N28 | C25 | H11 | 17.1° | 173.8° |
N29 | N28 | C25 | H12 | 137.2° | 66.2° |
N28 | N29 | C30 | H13 | 179.7° | 180.0° |
N29 | N28 | C32 | H14 | 179.5° | 179.8° |
C30 | N29 | N28 | C25 | 177.0° | 180.0° |
C30 | N29 | N28 | C32 | 0.5° | 0.3° |
N29 | C30 | N31 | H13 | 180.0° | 180.0° |
N29 | C30 | N31 | C32 | 0.0° | 0.3° |
C25 | N28 | C32 | N31 | 176.7° | 179.8° |
N28 | C25 | H11 | H12 | 120.2° | 119.9° |
C25 | N28 | C32 | H14 | 3.3° | 0.1° |
N28 | C32 | N31 | C30 | 0.3° | 0.4° |
N28 | C32 | N31 | H14 | 180.0° | 179.8° |
C32 | N28 | C25 | H11 | 166.0° | 5.9° |
C32 | N28 | C25 | H12 | 45.8° | 114.1° |
C30 | N31 | C32 | H14 | 179.7° | 179.8° |
C32 | N31 | C30 | H13 | 180.0° | 179.8° |
H1 | C3 | C4 | H2 | 0.9° | 0.0° |
H4 | C10 | C11 | H5 | 0.2° | 0.1° |
H6 | C14 | C18 | H7 | 0.4° | 0.3° |
H8 | C22 | C23 | H10 | 36.7° | 159.0° |
H9 | C22 | C23 | H10 | 158.7° | 36.0° |
H10 | C23 | C40 | H15 | 57.5° | 177.6° |
H10 | C23 | C40 | H16 | 62.5° | 57.6° |
H10 | C23 | C40 | H17 | 177.5° | 62.4° |
H15 | C40 | H16 | H17 | 120.0° | 120.0° |