A1EKU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C8 | sing | 1.74Å | 1.74Å | |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | CL2 | sing | 1.74Å | 1.75Å | |
| C15 | C14 | doub | 1.38Å | 1.36Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.50Å | |
| C16 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.49Å | |
| C13 | C17 | sing | 1.51Å | 1.51Å | |
| C4 | C1 | sing | 1.54Å | 1.54Å | |
| C4 | C3 | sing | 1.54Å | 1.56Å | |
| F1 | C17 | sing | 1.40Å | 1.31Å | |
| C11 | O1 | doub | 1.22Å | 1.23Å | |
| C11 | N1 | sing | 1.35Å | 1.34Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C17 | F2 | sing | 1.40Å | 1.32Å | |
| C17 | F3 | sing | 1.40Å | 1.31Å | |
| N1 | C3 | sing | 1.46Å | 1.44Å | |
| C3 | C2 | sing | 1.54Å | 1.54Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C8 | C9 | 119.7° | 120.0° |
| CL1 | C8 | C7 | 118.7° | 120.0° |
| C9 | C8 | C7 | 121.6° | 120.0° |
| C8 | C9 | C10 | 118.9° | 120.0° |
| C8 | C9 | H13 | 120.6° | 120.0° |
| C8 | C7 | C6 | 119.0° | 120.0° |
| C8 | C7 | H3 | 120.5° | 120.0° |
| C9 | C10 | C5 | 120.8° | 120.1° |
| C9 | C10 | H4 | 119.6° | 120.0° |
| C10 | C9 | H13 | 120.5° | 120.0° |
| C7 | C6 | C5 | 120.5° | 120.0° |
| C7 | C6 | CL2 | 119.0° | 120.0° |
| C6 | C7 | H3 | 120.5° | 120.0° |
| C10 | C5 | C6 | 119.2° | 120.0° |
| C10 | C5 | C4 | 120.1° | 120.0° |
| C5 | C10 | H4 | 119.6° | 120.0° |
| C5 | C6 | CL2 | 120.5° | 120.0° |
| C6 | C5 | C4 | 120.8° | 120.0° |
| C14 | C15 | C16 | 118.1° | 119.3° |
| C15 | C14 | N2 | 123.6° | 121.1° |
| C14 | C15 | H5 | 121.0° | 120.4° |
| C15 | C14 | H8 | 118.2° | 119.4° |
| C15 | C16 | C12 | 119.7° | 118.3° |
| C16 | C15 | H5 | 120.9° | 120.3° |
| C15 | C16 | H9 | 120.1° | 120.9° |
| C14 | N2 | C13 | 118.6° | 121.9° |
| N2 | C14 | H8 | 118.2° | 119.4° |
| C5 | C4 | C1 | 122.0° | 113.6° |
| C5 | C4 | C3 | 119.2° | 113.6° |
| C5 | C4 | H2 | 109.5° | 112.9° |
| C16 | C12 | C13 | 118.1° | 118.8° |
| C16 | C12 | C11 | 121.2° | 120.6° |
| C12 | C16 | H9 | 120.2° | 120.8° |
| N2 | C13 | C12 | 121.9° | 120.6° |
| N2 | C13 | C17 | 115.1° | 119.7° |
| C13 | C12 | C11 | 120.6° | 120.6° |
| C12 | C13 | C17 | 123.0° | 119.7° |
| C12 | C11 | O1 | 119.8° | 120.0° |
| C12 | C11 | N1 | 118.2° | 120.0° |
| C13 | C17 | F1 | 112.8° | 109.5° |
| C13 | C17 | F2 | 111.9° | 109.5° |
| C13 | C17 | F3 | 112.8° | 109.5° |
| C1 | C4 | C3 | 86.4° | 87.1° |
| C4 | C1 | C2 | 86.6° | 87.1° |
| C1 | C4 | H2 | 108.9° | 113.6° |
| C4 | C1 | H6 | 114.8° | 113.6° |
| C4 | C1 | H7 | 114.9° | 113.7° |
| C4 | C3 | N1 | 113.9° | 113.6° |
| C4 | C3 | C2 | 85.9° | 87.1° |
| C3 | C4 | H2 | 108.6° | 113.6° |
| C4 | C3 | H12 | 111.7° | 113.6° |
| F1 | C17 | F2 | 106.9° | 109.4° |
| F1 | C17 | F3 | 105.5° | 109.5° |
| O1 | C11 | N1 | 122.0° | 120.0° |
| C11 | N1 | C3 | 122.0° | 120.0° |
| C11 | N1 | H1 | 119.0° | 120.0° |
| C1 | C2 | C3 | 87.0° | 87.1° |
| C2 | C1 | H6 | 114.8° | 113.6° |
| C2 | C1 | H7 | 114.8° | 113.6° |
| C1 | C2 | H10 | 114.8° | 113.7° |
| C1 | C2 | H11 | 114.8° | 113.6° |
| F2 | C17 | F3 | 106.5° | 109.5° |
| N1 | C3 | C2 | 116.8° | 113.6° |
| C3 | N1 | H1 | 119.0° | 120.0° |
| N1 | C3 | H12 | 113.6° | 112.9° |
| C3 | C2 | H10 | 114.8° | 113.6° |
| C3 | C2 | H11 | 114.8° | 113.6° |
| C2 | C3 | H12 | 112.0° | 113.7° |
| H6 | C1 | H7 | 109.5° | 112.9° |
| H10 | C2 | H11 | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C8 | C9 | C7 | 180.0° | 179.8° |
| CL1 | C8 | C9 | C10 | 179.9° | 179.9° |
| CL1 | C8 | C7 | C6 | 179.7° | 179.8° |
| CL1 | C8 | C7 | H3 | 0.3° | 0.2° |
| CL1 | C8 | C9 | H13 | 0.1° | 0.2° |
| C8 | C9 | C10 | H13 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 0.2° | 0.0° |
| C8 | C9 | C10 | C5 | 0.0° | 0.6° |
| C9 | C8 | C7 | H3 | 179.7° | 180.0° |
| C8 | C9 | C10 | H4 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.1° | 0.3° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.4° | 0.1° |
| C8 | C7 | C6 | CL2 | 179.7° | 180.0° |
| C7 | C8 | C9 | H13 | 179.9° | 180.0° |
| C9 | C10 | C5 | H4 | 180.0° | 179.7° |
| C9 | C10 | C5 | C6 | 0.2° | 0.6° |
| C9 | C10 | C5 | C4 | 179.4° | 179.7° |
| C7 | C6 | C5 | C10 | 0.4° | 0.4° |
| C7 | C6 | C5 | CL2 | 179.3° | 179.9° |
| C7 | C6 | C5 | C4 | 179.6° | 180.0° |
| C10 | C5 | C6 | C4 | 179.2° | 179.6° |
| C10 | C5 | C6 | CL2 | 179.7° | 179.7° |
| C10 | C5 | C4 | C1 | 21.1° | 14.8° |
| C10 | C5 | C4 | C3 | 84.2° | 112.3° |
| C10 | C5 | C4 | H2 | 149.9° | 116.5° |
| C5 | C10 | C9 | H13 | 180.0° | 179.7° |
| C6 | C5 | C4 | C1 | 159.7° | 165.6° |
| C6 | C5 | C4 | C3 | 95.0° | 68.1° |
| C6 | C5 | C4 | H2 | 30.9° | 63.2° |
| C5 | C6 | C7 | H3 | 179.5° | 179.9° |
| C6 | C5 | C10 | H4 | 179.8° | 179.7° |
| CL2 | C6 | C5 | C4 | 1.2° | 0.1° |
| CL2 | C6 | C7 | H3 | 0.3° | 0.0° |
| C14 | C15 | C16 | H5 | 180.0° | 179.7° |
| C15 | C14 | N2 | H8 | 180.0° | 179.7° |
| C14 | C15 | C16 | C12 | 0.1° | 0.2° |
| C15 | C14 | N2 | C13 | 0.4° | 0.0° |
| C14 | C15 | C16 | H9 | 180.0° | 179.7° |
| C16 | C15 | C14 | N2 | 0.2° | 0.3° |
| C15 | C16 | C12 | H9 | 180.0° | 179.9° |
| C15 | C16 | C12 | C13 | 0.8° | 0.1° |
| C15 | C16 | C12 | C11 | 179.3° | 180.0° |
| C16 | C15 | C14 | H8 | 179.8° | 180.0° |
| C14 | N2 | C13 | C12 | 1.2° | 0.3° |
| C14 | N2 | C13 | C17 | 179.8° | 180.0° |
| N2 | C14 | C15 | H5 | 179.8° | 180.0° |
| C5 | C4 | C1 | C3 | 122.5° | 114.6° |
| C5 | C4 | C1 | H2 | 129.0° | 130.9° |
| C5 | C4 | C3 | H2 | 126.3° | 130.9° |
| C5 | C4 | C1 | C2 | 150.3° | 140.0° |
| C5 | C4 | C3 | N1 | 35.3° | 25.4° |
| C5 | C4 | C3 | C2 | 152.9° | 140.0° |
| C4 | C5 | C10 | H4 | 0.6° | 0.0° |
| C5 | C4 | C1 | H6 | 34.5° | 25.5° |
| C5 | C4 | C1 | H7 | 93.8° | 105.4° |
| C5 | C4 | C3 | H12 | 95.1° | 105.4° |
| C16 | C12 | C13 | N2 | 1.4° | 0.3° |
| C16 | C12 | C13 | C11 | 178.5° | 179.9° |
| C16 | C12 | C13 | C17 | 179.9° | 180.0° |
| C16 | C12 | C11 | O1 | 142.7° | 174.3° |
| C16 | C12 | C11 | N1 | 37.7° | 5.6° |
| C12 | C16 | C15 | H5 | 180.0° | 179.9° |
| N2 | C13 | C12 | C17 | 178.5° | 179.7° |
| N2 | C13 | C12 | C11 | 179.9° | 179.7° |
| N2 | C13 | C17 | F1 | 38.3° | 122.2° |
| N2 | C13 | C17 | F2 | 158.8° | 117.8° |
| N2 | C13 | C17 | F3 | 81.1° | 2.2° |
| C13 | N2 | C14 | H8 | 179.6° | 179.7° |
| C12 | C13 | C17 | F1 | 143.1° | 57.5° |
| C13 | C12 | C11 | O1 | 35.7° | 5.6° |
| C13 | C12 | C11 | N1 | 143.9° | 174.4° |
| C12 | C13 | C17 | F2 | 22.6° | 62.5° |
| C12 | C13 | C17 | F3 | 97.5° | 177.5° |
| C13 | C12 | C16 | H9 | 179.2° | 180.0° |
| C11 | C12 | C13 | C17 | 1.6° | 0.0° |
| C12 | C11 | O1 | N1 | 179.6° | 179.9° |
| C12 | C11 | N1 | C3 | 167.0° | 180.0° |
| C12 | C11 | N1 | H1 | 13.0° | 0.3° |
| C11 | C12 | C16 | H9 | 0.8° | 0.0° |
| C13 | C17 | F1 | F2 | 123.3° | 120.0° |
| C13 | C17 | F1 | F3 | 123.6° | 120.0° |
| C13 | C17 | F2 | F3 | 123.7° | 120.0° |
| C1 | C4 | C3 | H2 | 108.7° | 114.6° |
| C4 | C1 | C2 | H6 | 115.8° | 114.5° |
| C4 | C1 | C2 | H7 | 115.9° | 114.6° |
| C1 | C4 | C3 | N1 | 89.7° | 89.1° |
| C1 | C4 | C3 | C2 | 27.9° | 25.4° |
| C4 | C1 | H6 | H7 | 131.0° | 131.3° |
| C4 | C1 | C2 | H10 | 144.1° | 139.9° |
| C4 | C1 | C2 | H11 | 87.8° | 89.2° |
| C1 | C4 | C3 | H12 | 139.9° | 140.0° |
| C4 | C3 | N1 | C11 | 91.4° | 159.7° |
| C4 | C3 | N1 | C2 | 97.8° | 97.4° |
| C4 | C3 | N1 | H12 | 129.4° | 131.2° |
| C4 | C3 | C2 | H12 | 111.8° | 114.5° |
| C4 | C3 | N1 | H1 | 88.6° | 20.6° |
| C3 | C4 | C1 | H6 | 88.0° | 89.1° |
| C3 | C4 | C1 | H7 | 143.7° | 140.0° |
| C4 | C3 | C2 | H10 | 143.8° | 140.0° |
| C4 | C3 | C2 | H11 | 88.2° | 89.2° |
| F1 | C17 | F2 | F3 | 112.4° | 119.9° |
| O1 | C11 | N1 | C3 | 13.4° | 0.1° |
| O1 | C11 | N1 | H1 | 166.6° | 179.8° |
| C11 | N1 | C3 | H1 | 180.0° | 179.7° |
| C11 | N1 | C3 | C2 | 170.8° | 102.9° |
| C11 | N1 | C3 | H12 | 38.0° | 28.5° |
| C1 | C2 | C3 | N1 | 86.9° | 89.1° |
| C1 | C2 | C3 | H10 | 116.0° | 114.6° |
| C1 | C2 | C3 | H11 | 116.0° | 114.6° |
| C2 | C1 | C4 | H2 | 80.6° | 89.1° |
| C2 | C1 | H6 | H7 | 130.9° | 131.2° |
| C1 | C2 | H10 | H11 | 130.7° | 131.3° |
| C1 | C2 | C3 | H12 | 139.6° | 139.9° |
| N1 | C3 | C2 | H12 | 133.5° | 131.0° |
| N1 | C3 | C4 | H2 | 161.5° | 156.3° |
| N1 | C3 | C2 | H10 | 29.0° | 25.5° |
| N1 | C3 | C2 | H11 | 157.1° | 156.3° |
| C2 | C3 | N1 | H1 | 9.2° | 76.8° |
| C2 | C3 | C4 | H2 | 80.9° | 89.2° |
| C3 | C2 | C1 | H6 | 87.7° | 89.1° |
| C3 | C2 | C1 | H7 | 144.1° | 140.0° |
| C3 | C2 | H10 | H11 | 130.7° | 131.2° |
| H1 | N1 | C3 | H12 | 142.0° | 151.8° |
| H2 | C4 | C1 | H6 | 163.5° | 156.3° |
| H2 | C4 | C1 | H7 | 35.2° | 25.4° |
| H2 | C4 | C3 | H12 | 31.2° | 25.5° |
| H4 | C10 | C9 | H13 | 0.0° | 0.0° |
| H5 | C15 | C14 | H8 | 0.2° | 0.4° |
| H5 | C15 | C16 | H9 | 0.0° | 0.0° |
| H6 | C1 | C2 | H10 | 28.3° | 25.4° |
| H6 | C1 | C2 | H11 | 156.4° | 156.3° |
| H7 | C1 | C2 | H10 | 100.0° | 105.4° |
| H7 | C1 | C2 | H11 | 28.1° | 25.5° |
| H10 | C2 | C3 | H12 | 104.5° | 105.5° |
| H11 | C2 | C3 | H12 | 23.6° | 25.3° |
