L17
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C2 | sing | 1.38Å | 1.45Å | Aromatic |
| C8 | C6 | doub | 1.39Å | 1.44Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C2 | N1 | doub | 1.33Å | 1.41Å | Aromatic |
| C2 | C11 | sing | 1.51Å | 1.53Å | |
| N1 | C4 | sing | 1.34Å | 1.39Å | Aromatic |
| N1 | O1 | sing | 1.38Å | 1.36Å | |
| C4 | C5 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.45Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | C1 | sing | 1.53Å | 1.51Å | |
| C11 | F1 | sing | 1.36Å | 1.35Å | |
| C11 | F2 | sing | 1.37Å | 1.35Å | |
| C1 | N18 | sing | 1.43Å | 1.49Å | |
| C1 | H11 | sing | 1.10Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| N18 | C21 | sing | 1.41Å | 1.42Å | |
| N18 | H18 | sing | 1.00Å | 1.02Å | |
| C21 | N2 | sing | 1.34Å | 1.37Å | Aromatic |
| C21 | C3 | doub | 1.39Å | 1.44Å | Aromatic |
| N2 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| N2 | O28 | sing | 1.38Å | 1.38Å | |
| C10 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | C33 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | doub | 1.39Å | 1.42Å | Aromatic |
| C24 | CL2 | sing | 1.72Å | 1.71Å | |
| C25 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.52Å | 1.53Å | |
| C33 | H331 | sing | 1.10Å | 1.12Å | |
| C33 | H332 | sing | 1.10Å | 1.12Å | |
| C34 | N37 | sing | 1.38Å | 1.34Å | |
| C34 | O38 | doub | 1.23Å | 1.23Å | |
| N37 | C39 | sing | 1.45Å | 1.47Å | |
| N37 | H37 | sing | 1.01Å | 1.02Å | |
| C39 | C40 | sing | 1.49Å | 1.48Å | |
| C39 | C7 | sing | 1.54Å | 1.53Å | |
| C39 | H39 | sing | 1.10Å | 1.11Å | |
| C40 | C43 | sing | 1.40Å | 1.44Å | Aromatic |
| C40 | C50 | doub | 1.39Å | 1.45Å | Aromatic |
| C43 | C44 | doub | 1.40Å | 1.44Å | Aromatic |
| C43 | H43 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.39Å | 1.46Å | Aromatic |
| C44 | CL1 | sing | 1.72Å | 1.72Å | |
| C45 | C9 | doub | 1.39Å | 1.44Å | Aromatic |
| C45 | H45 | sing | 1.09Å | 1.10Å | |
| C50 | C9 | sing | 1.40Å | 1.44Å | Aromatic |
| C50 | H50 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.10Å | 1.12Å | |
| C7 | H72 | sing | 1.10Å | 1.12Å | |
| C7 | H73 | sing | 1.10Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C8 | C6 | 116.7° | 118.1° |
| C2 | C8 | H8 | 121.8° | 121.9° |
| C8 | C2 | N1 | 119.3° | 121.5° |
| C8 | C2 | C11 | 120.8° | 119.9° |
| C6 | C8 | H8 | 121.5° | 120.1° |
| C8 | C6 | C5 | 122.2° | 119.9° |
| C8 | C6 | H6 | 118.6° | 120.1° |
| N1 | C2 | C11 | 119.6° | 118.5° |
| C2 | N1 | C4 | 125.1° | 121.6° |
| C2 | N1 | O1 | 118.0° | 120.3° |
| C2 | C11 | C1 | 114.0° | 110.8° |
| C2 | C11 | F1 | 109.3° | 112.0° |
| C2 | C11 | F2 | 112.9° | 112.0° |
| C4 | N1 | O1 | 116.9° | 118.1° |
| N1 | C4 | C5 | 117.4° | 120.1° |
| N1 | C4 | H4 | 119.6° | 116.8° |
| C5 | C4 | H4 | 123.0° | 123.1° |
| C4 | C5 | C6 | 119.3° | 118.8° |
| C4 | C5 | H5 | 120.0° | 120.6° |
| C6 | C5 | H5 | 120.7° | 120.6° |
| C5 | C6 | H6 | 119.2° | 120.0° |
| C1 | C11 | F1 | 104.3° | 108.3° |
| C1 | C11 | F2 | 106.6° | 108.2° |
| C11 | C1 | N18 | 114.7° | 110.1° |
| C11 | C1 | H11 | 110.3° | 110.6° |
| C11 | C1 | H12 | 110.3° | 110.8° |
| F1 | C11 | F2 | 109.4° | 105.2° |
| N18 | C1 | H11 | 110.3° | 108.6° |
| N18 | C1 | H12 | 110.3° | 108.5° |
| C1 | N18 | C21 | 124.2° | 122.9° |
| C1 | N18 | H18 | 107.0° | 120.1° |
| H11 | C1 | H12 | 100.0° | 108.2° |
| C21 | N18 | H18 | 107.0° | 117.1° |
| N18 | C21 | N2 | 114.3° | 120.2° |
| N18 | C21 | C3 | 122.5° | 119.7° |
| N2 | C21 | C3 | 123.1° | 120.1° |
| C21 | N2 | C10 | 120.0° | 121.9° |
| C21 | N2 | O28 | 117.7° | 118.8° |
| C21 | C3 | C25 | 117.6° | 118.8° |
| C21 | C3 | H3 | 122.1° | 121.3° |
| C10 | N2 | O28 | 122.3° | 119.4° |
| N2 | C10 | C24 | 119.8° | 121.0° |
| N2 | C10 | C33 | 118.4° | 117.6° |
| C24 | C10 | C33 | 121.8° | 121.4° |
| C10 | C24 | C25 | 121.8° | 118.3° |
| C10 | C24 | CL2 | 119.5° | 122.3° |
| C10 | C33 | C34 | 110.7° | 113.3° |
| C10 | C33 | H331 | 111.8° | 109.6° |
| C10 | C33 | H332 | 111.8° | 109.7° |
| C25 | C24 | CL2 | 118.7° | 119.3° |
| C24 | C25 | C3 | 117.7° | 119.9° |
| C24 | C25 | H25 | 121.4° | 120.9° |
| C3 | C25 | H25 | 120.8° | 119.2° |
| C25 | C3 | H3 | 120.3° | 119.9° |
| C34 | C33 | H331 | 111.7° | 108.8° |
| C34 | C33 | H332 | 111.7° | 108.6° |
| C33 | C34 | N37 | 114.1° | 111.2° |
| C33 | C34 | O38 | 121.1° | 123.4° |
| H331 | C33 | H332 | 98.6° | 106.5° |
| N37 | C34 | O38 | 124.7° | 125.4° |
| C34 | N37 | C39 | 118.4° | 122.3° |
| C34 | N37 | H37 | 116.3° | 118.9° |
| C39 | N37 | H37 | 125.2° | 118.9° |
| N37 | C39 | C40 | 113.7° | 112.3° |
| N37 | C39 | C7 | 110.7° | 108.9° |
| N37 | C39 | H39 | 105.1° | 104.7° |
| C40 | C39 | C7 | 107.6° | 113.4° |
| C40 | C39 | H39 | 108.3° | 110.2° |
| C39 | C40 | C43 | 121.3° | 120.0° |
| C39 | C40 | C50 | 118.0° | 120.0° |
| C7 | C39 | H39 | 111.4° | 106.8° |
| C39 | C7 | H71 | 110.7° | 110.6° |
| C39 | C7 | H72 | 111.8° | 111.2° |
| C39 | C7 | H73 | 111.8° | 111.6° |
| C43 | C40 | C50 | 120.6° | 120.0° |
| C40 | C43 | C44 | 117.1° | 120.0° |
| C40 | C43 | H43 | 121.4° | 119.7° |
| C40 | C50 | C9 | 122.6° | 120.0° |
| C40 | C50 | H50 | 118.9° | 120.5° |
| C44 | C43 | H43 | 121.5° | 120.3° |
| C43 | C44 | C45 | 121.8° | 120.0° |
| C43 | C44 | CL1 | 118.9° | 120.0° |
| C45 | C44 | CL1 | 119.3° | 120.0° |
| C44 | C45 | C9 | 121.2° | 120.1° |
| C44 | C45 | H45 | 120.1° | 120.8° |
| C9 | C45 | H45 | 118.8° | 119.2° |
| C45 | C9 | C50 | 116.7° | 120.0° |
| C45 | C9 | H9 | 121.5° | 120.0° |
| C9 | C50 | H50 | 118.5° | 119.5° |
| C50 | C9 | H9 | 121.8° | 120.0° |
| H71 | C7 | H72 | 111.7° | 108.1° |
| H71 | C7 | H73 | 111.7° | 108.0° |
| H72 | C7 | H73 | 98.6° | 107.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C8 | C6 | H8 | 180.0° | 179.9° |
| C8 | C2 | N1 | C11 | 174.0° | 180.0° |
| C8 | C2 | N1 | C4 | 0.8° | 0.0° |
| C8 | C2 | N1 | O1 | 178.7° | 180.0° |
| C2 | C8 | C6 | C5 | 0.8° | 0.1° |
| C2 | C8 | C6 | H6 | 179.2° | 180.0° |
| C8 | C2 | C11 | C1 | 103.9° | 90.0° |
| C8 | C2 | C11 | F1 | 139.9° | 148.9° |
| C8 | C2 | C11 | F2 | 17.9° | 31.0° |
| C6 | C8 | C2 | N1 | 0.1° | 0.1° |
| C6 | C8 | C2 | C11 | 173.8° | 180.0° |
| C8 | C6 | C5 | C4 | 1.1° | 0.1° |
| C8 | C6 | C5 | H6 | 180.0° | 179.9° |
| C8 | C6 | C5 | H5 | 178.9° | 179.9° |
| H8 | C8 | C2 | N1 | 179.9° | 180.0° |
| H8 | C8 | C2 | C11 | 6.2° | 0.1° |
| H8 | C8 | C6 | C5 | 179.1° | 180.0° |
| H8 | C8 | C6 | H6 | 0.8° | 0.1° |
| C2 | N1 | C4 | O1 | 177.8° | 180.0° |
| C2 | N1 | C4 | C5 | 0.6° | 0.0° |
| C2 | N1 | C4 | H4 | 179.4° | 179.9° |
| N1 | C2 | C11 | C1 | 70.0° | 90.0° |
| N1 | C2 | C11 | F1 | 46.2° | 31.1° |
| N1 | C2 | C11 | F2 | 168.2° | 149.0° |
| C11 | C2 | N1 | C4 | 173.2° | 180.0° |
| C11 | C2 | N1 | O1 | 4.7° | 0.0° |
| C2 | C11 | C1 | F1 | 119.1° | 123.3° |
| C2 | C11 | C1 | F2 | 125.2° | 123.2° |
| C2 | C11 | F1 | F2 | 124.0° | 121.9° |
| C2 | C11 | C1 | N18 | 62.8° | 179.9° |
| C2 | C11 | C1 | H11 | 62.5° | 60.1° |
| C2 | C11 | C1 | H12 | 172.0° | 59.9° |
| N1 | C4 | C5 | H4 | 180.0° | 179.9° |
| N1 | C4 | C5 | C6 | 0.4° | 0.0° |
| N1 | C4 | C5 | H5 | 179.6° | 180.0° |
| O1 | N1 | C4 | C5 | 178.4° | 180.0° |
| O1 | N1 | C4 | H4 | 1.5° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 178.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.1° |
| H5 | C5 | C6 | H6 | 1.1° | 0.0° |
| C1 | C11 | F1 | F2 | 113.7° | 115.5° |
| C11 | C1 | N18 | H11 | 125.3° | 121.2° |
| C11 | C1 | N18 | H12 | 125.2° | 121.4° |
| C11 | C1 | H11 | H12 | 116.1° | 121.5° |
| C11 | C1 | N18 | C21 | 98.7° | 178.8° |
| C11 | C1 | N18 | H18 | 26.6° | 1.4° |
| F1 | C11 | C1 | N18 | 178.2° | 56.8° |
| F1 | C11 | C1 | H11 | 56.6° | 63.2° |
| F1 | C11 | C1 | H12 | 52.9° | 176.8° |
| F2 | C11 | C1 | N18 | 62.4° | 56.7° |
| F2 | C11 | C1 | H11 | 172.3° | 176.7° |
| F2 | C11 | C1 | H12 | 62.8° | 63.3° |
| N18 | C1 | H11 | H12 | 116.1° | 117.6° |
| C1 | N18 | C21 | H18 | 125.3° | 179.8° |
| C1 | N18 | C21 | N2 | 178.8° | 180.0° |
| C1 | N18 | C21 | C3 | 2.6° | 0.1° |
| H11 | C1 | N18 | C21 | 26.6° | 60.0° |
| H11 | C1 | N18 | H18 | 151.9° | 119.8° |
| H12 | C1 | N18 | C21 | 136.1° | 57.4° |
| H12 | C1 | N18 | H18 | 98.6° | 122.8° |
| N18 | C21 | N2 | C3 | 176.2° | 179.9° |
| N18 | C21 | N2 | C10 | 175.8° | 179.9° |
| N18 | C21 | N2 | O28 | 4.5° | 0.1° |
| N18 | C21 | C3 | C25 | 175.4° | 179.9° |
| N18 | C21 | C3 | H3 | 4.6° | 0.1° |
| H18 | N18 | C21 | N2 | 53.5° | 0.2° |
| H18 | N18 | C21 | C3 | 122.7° | 179.9° |
| C21 | N2 | C10 | O28 | 179.7° | 180.0° |
| C21 | N2 | C10 | C24 | 0.2° | 0.0° |
| C21 | N2 | C10 | C33 | 179.7° | 180.0° |
| N2 | C21 | C3 | C25 | 0.4° | 0.0° |
| N2 | C21 | C3 | H3 | 179.6° | 180.0° |
| C3 | C21 | N2 | C10 | 0.4° | 0.0° |
| C3 | C21 | N2 | O28 | 179.3° | 180.0° |
| C21 | C3 | C25 | C24 | 0.1° | 0.0° |
| C21 | C3 | C25 | H3 | 180.0° | 180.0° |
| C21 | C3 | C25 | H25 | 179.9° | 179.9° |
| N2 | C10 | C24 | C33 | 179.5° | 180.0° |
| N2 | C10 | C24 | C25 | 0.7° | 0.0° |
| N2 | C10 | C24 | CL2 | 179.8° | 179.9° |
| N2 | C10 | C33 | C34 | 47.9° | 90.0° |
| N2 | C10 | C33 | H331 | 77.3° | 148.3° |
| N2 | C10 | C33 | H332 | 173.2° | 31.6° |
| O28 | N2 | C10 | C24 | 179.9° | 180.0° |
| O28 | N2 | C10 | C33 | 0.6° | 0.0° |
| C10 | C24 | C25 | CL2 | 179.5° | 179.9° |
| C10 | C24 | C25 | C3 | 0.6° | 0.0° |
| C10 | C24 | C25 | H25 | 179.4° | 180.0° |
| C24 | C10 | C33 | C34 | 132.5° | 90.0° |
| C24 | C10 | C33 | H331 | 102.2° | 31.7° |
| C24 | C10 | C33 | H332 | 7.3° | 148.4° |
| C33 | C10 | C24 | C25 | 179.8° | 180.0° |
| C33 | C10 | C24 | CL2 | 0.3° | 0.1° |
| C10 | C33 | C34 | H331 | 125.3° | 122.2° |
| C10 | C33 | C34 | H332 | 125.3° | 122.2° |
| C10 | C33 | H331 | H332 | 117.7° | 118.6° |
| C10 | C33 | C34 | N37 | 137.5° | 177.8° |
| C10 | C33 | C34 | O38 | 44.2° | 2.0° |
| C24 | C25 | C3 | H25 | 180.0° | 179.9° |
| C24 | C25 | C3 | H3 | 179.9° | 180.0° |
| CL2 | C24 | C25 | C3 | 179.9° | 179.9° |
| CL2 | C24 | C25 | H25 | 0.1° | 0.0° |
| H25 | C25 | C3 | H3 | 0.1° | 0.1° |
| C34 | C33 | H331 | H332 | 117.6° | 116.9° |
| C33 | C34 | N37 | O38 | 178.2° | 179.8° |
| C33 | C34 | N37 | C39 | 174.6° | 179.7° |
| C33 | C34 | N37 | H37 | 5.4° | 0.2° |
| H331 | C33 | C34 | N37 | 12.2° | 60.0° |
| H331 | C33 | C34 | O38 | 169.5° | 120.2° |
| H332 | C33 | C34 | N37 | 97.2° | 55.6° |
| H332 | C33 | C34 | O38 | 81.1° | 124.2° |
| C34 | N37 | C39 | H37 | 180.0° | 179.9° |
| C34 | N37 | C39 | C40 | 129.9° | 151.6° |
| C34 | N37 | C39 | C7 | 108.8° | 81.9° |
| C34 | N37 | C39 | H39 | 11.6° | 32.0° |
| O38 | C34 | N37 | C39 | 7.2° | 0.0° |
| O38 | C34 | N37 | H37 | 172.8° | 180.0° |
| N37 | C39 | C40 | C7 | 123.0° | 124.0° |
| N37 | C39 | C40 | H39 | 116.4° | 116.3° |
| N37 | C39 | C7 | H39 | 116.6° | 112.5° |
| N37 | C39 | C40 | C43 | 44.5° | 63.8° |
| N37 | C39 | C40 | C50 | 139.5° | 116.3° |
| N37 | C39 | C7 | H71 | 180.0° | 10.6° |
| N37 | C39 | C7 | H72 | 54.7° | 109.6° |
| N37 | C39 | C7 | H73 | 54.8° | 130.9° |
| H37 | N37 | C39 | C40 | 50.1° | 28.5° |
| H37 | N37 | C39 | C7 | 71.1° | 98.0° |
| H37 | N37 | C39 | H39 | 168.4° | 148.1° |
| C40 | C39 | C7 | H39 | 118.6° | 121.6° |
| C39 | C40 | C43 | C50 | 175.9° | 180.0° |
| C39 | C40 | C43 | C44 | 176.4° | 180.0° |
| C39 | C40 | C43 | H43 | 3.6° | 0.0° |
| C39 | C40 | C50 | C9 | 176.8° | 180.0° |
| C39 | C40 | C50 | H50 | 3.2° | 0.0° |
| C40 | C39 | C7 | H71 | 55.2° | 115.3° |
| C40 | C39 | C7 | H72 | 70.0° | 124.6° |
| C40 | C39 | C7 | H73 | 179.6° | 5.0° |
| C7 | C39 | C40 | C43 | 78.5° | 60.2° |
| C7 | C39 | C40 | C50 | 97.6° | 119.8° |
| C39 | C7 | H71 | H72 | 125.3° | 122.0° |
| C39 | C7 | H71 | H73 | 125.3° | 122.5° |
| C39 | C7 | H72 | H73 | 117.7° | 122.2° |
| H39 | C39 | C40 | C43 | 160.9° | 179.9° |
| H39 | C39 | C40 | C50 | 23.0° | 0.0° |
| H39 | C39 | C7 | H71 | 63.4° | 123.1° |
| H39 | C39 | C7 | H72 | 171.3° | 3.0° |
| H39 | C39 | C7 | H73 | 61.8° | 116.6° |
| C40 | C43 | C44 | H43 | 180.0° | 180.0° |
| C40 | C43 | C44 | C45 | 0.7° | 0.0° |
| C40 | C43 | C44 | CL1 | 178.0° | 180.0° |
| C43 | C40 | C50 | C9 | 0.7° | 0.0° |
| C43 | C40 | C50 | H50 | 179.2° | 179.9° |
| C50 | C40 | C43 | C44 | 0.5° | 0.0° |
| C50 | C40 | C43 | H43 | 179.5° | 180.0° |
| C40 | C50 | C9 | C45 | 0.2° | 0.0° |
| C40 | C50 | C9 | H50 | 180.0° | 179.9° |
| C40 | C50 | C9 | H9 | 179.7° | 180.0° |
| C43 | C44 | C45 | CL1 | 178.8° | 180.0° |
| C43 | C44 | C45 | C9 | 1.7° | 0.0° |
| C43 | C44 | C45 | H45 | 178.3° | 180.0° |
| H43 | C43 | C44 | C45 | 179.3° | 180.0° |
| H43 | C43 | C44 | CL1 | 1.9° | 0.0° |
| C44 | C45 | C9 | H45 | 179.9° | 180.0° |
| C44 | C45 | C9 | C50 | 1.4° | 0.0° |
| C44 | C45 | C9 | H9 | 178.6° | 180.0° |
| CL1 | C44 | C45 | C9 | 177.0° | 179.9° |
| CL1 | C44 | C45 | H45 | 2.9° | 0.0° |
| C45 | C9 | C50 | H9 | 180.0° | 180.0° |
| C45 | C9 | C50 | H50 | 179.8° | 179.9° |
| H45 | C45 | C9 | C50 | 178.7° | 180.0° |
| H45 | C45 | C9 | H9 | 1.4° | 0.1° |
| H50 | C50 | C9 | H9 | 0.2° | 0.1° |
| H71 | C7 | H72 | H73 | 117.6° | 116.1° |
