A1EKV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | sing | 1.53Å | 1.48Å | |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| C17 | C15 | sing | 1.53Å | 1.50Å | |
| C13 | F1 | sing | 1.40Å | 1.36Å | |
| C13 | F2 | sing | 1.40Å | 1.36Å | |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N1 | C15 | sing | 1.47Å | 1.44Å | |
| N1 | C9 | sing | 1.35Å | 1.35Å | |
| C12 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | N3 | doub | 1.30Å | 1.33Å | Aromatic |
| O1 | C9 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | sing | 1.47Å | 1.47Å | |
| C18 | C2 | doub | 1.33Å | 1.32Å | |
| C2 | C3 | sing | 1.48Å | 1.48Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| CL1 | C8 | sing | 1.74Å | 1.73Å | |
| N2 | C11 | sing | 1.34Å | 1.34Å | Aromatic |
| N2 | C14 | sing | 1.46Å | 1.45Å | |
| C11 | F3 | sing | 1.35Å | 1.34Å | |
| C3 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | CL2 | sing | 1.74Å | 1.73Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 60.3° | 60.0° |
| C16 | C17 | C15 | 60.3° | 60.0° |
| C16 | C17 | H6 | 120.0° | 117.5° |
| C16 | C17 | H7 | 119.9° | 117.6° |
| C17 | C16 | H13 | 119.9° | 117.5° |
| C17 | C16 | H14 | 120.0° | 117.5° |
| C16 | C15 | C17 | 59.4° | 60.0° |
| C16 | C15 | N1 | 118.4° | 117.5° |
| C16 | C15 | H5 | 116.1° | 117.5° |
| C15 | C16 | H13 | 120.0° | 117.5° |
| C15 | C16 | H14 | 120.0° | 117.5° |
| C17 | C15 | N1 | 117.0° | 117.5° |
| C17 | C15 | H5 | 116.1° | 117.5° |
| C15 | C17 | H6 | 119.9° | 117.5° |
| C15 | C17 | H7 | 119.9° | 117.5° |
| F1 | C13 | F2 | 105.3° | 109.4° |
| F1 | C13 | C12 | 109.6° | 109.5° |
| F1 | C13 | H4 | 111.4° | 109.5° |
| F2 | C13 | C12 | 109.5° | 109.5° |
| F2 | C13 | H4 | 111.4° | 109.5° |
| C13 | C12 | C10 | 129.3° | 126.0° |
| C13 | C12 | N3 | 120.5° | 126.0° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| N1 | C1 | C2 | 112.8° | 109.5° |
| C1 | N1 | C15 | 118.4° | 120.0° |
| C1 | N1 | C9 | 118.3° | 120.0° |
| N1 | C1 | H8 | 108.6° | 109.5° |
| N1 | C1 | H9 | 108.6° | 109.5° |
| C1 | C2 | C18 | 122.9° | 120.0° |
| C1 | C2 | C3 | 117.2° | 120.0° |
| C2 | C1 | H8 | 108.6° | 109.5° |
| C2 | C1 | H9 | 108.6° | 109.5° |
| C15 | N1 | C9 | 123.3° | 120.0° |
| N1 | C15 | H5 | 117.2° | 115.6° |
| N1 | C9 | O1 | 120.9° | 120.0° |
| N1 | C9 | C10 | 120.7° | 120.0° |
| C10 | C12 | N3 | 110.2° | 108.1° |
| C12 | C10 | C9 | 124.3° | 126.5° |
| C12 | C10 | C11 | 104.7° | 107.1° |
| C12 | N3 | N2 | 106.5° | 109.0° |
| O1 | C9 | C10 | 118.4° | 120.1° |
| C9 | C10 | C11 | 131.0° | 126.5° |
| C18 | C2 | C3 | 119.9° | 120.0° |
| C2 | C18 | H15 | 120.0° | 120.0° |
| C2 | C18 | H16 | 120.0° | 120.0° |
| C2 | C3 | C8 | 120.9° | 120.1° |
| C2 | C3 | C4 | 120.6° | 120.2° |
| C10 | C11 | N2 | 107.4° | 107.3° |
| C10 | C11 | F3 | 130.1° | 126.3° |
| N3 | N2 | C11 | 111.2° | 108.5° |
| N3 | N2 | C14 | 121.0° | 125.8° |
| CL1 | C8 | C3 | 120.6° | 120.1° |
| CL1 | C8 | C7 | 117.8° | 120.1° |
| C11 | N2 | C14 | 127.8° | 125.7° |
| N2 | C11 | F3 | 122.5° | 126.4° |
| N2 | C14 | H10 | 109.5° | 109.5° |
| N2 | C14 | H11 | 109.5° | 109.5° |
| N2 | C14 | H12 | 109.5° | 109.4° |
| C8 | C3 | C4 | 118.5° | 119.7° |
| C3 | C8 | C7 | 121.6° | 119.8° |
| C3 | C4 | C5 | 120.9° | 119.9° |
| C3 | C4 | H1 | 119.6° | 120.1° |
| C8 | C7 | C6 | 118.3° | 120.1° |
| C8 | C7 | H3 | 120.9° | 119.9° |
| C4 | C5 | C6 | 119.0° | 120.1° |
| C5 | C4 | H1 | 119.6° | 120.0° |
| C4 | C5 | H2 | 120.5° | 119.9° |
| C7 | C6 | C5 | 121.8° | 120.3° |
| C7 | C6 | CL2 | 118.8° | 119.9° |
| C6 | C7 | H3 | 120.9° | 119.9° |
| C5 | C6 | CL2 | 119.4° | 119.9° |
| C6 | C5 | H2 | 120.5° | 119.9° |
| H6 | C17 | H7 | 109.5° | 115.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H10 | C14 | H12 | 109.4° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 115.5° |
| H15 | C18 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H13 | 109.5° | 107.5° |
| C17 | C16 | C15 | H14 | 109.6° | 107.5° |
| C16 | C17 | C15 | H6 | 109.5° | 107.5° |
| C16 | C17 | C15 | H7 | 109.5° | 107.6° |
| C16 | C17 | C15 | N1 | 108.6° | 107.5° |
| C17 | C16 | C15 | H5 | 106.2° | 107.5° |
| C16 | C17 | H6 | H7 | 144.6° | 145.8° |
| C17 | C16 | H13 | H14 | 144.6° | 145.7° |
| C16 | C15 | N1 | C1 | 102.3° | 162.7° |
| C16 | C15 | N1 | H5 | 147.1° | 145.7° |
| C16 | C15 | N1 | C9 | 77.2° | 17.1° |
| C15 | C16 | H13 | H14 | 144.6° | 145.7° |
| C17 | C15 | N1 | C1 | 34.2° | 128.7° |
| C17 | C15 | N1 | H5 | 144.8° | 145.7° |
| C17 | C15 | N1 | C9 | 145.3° | 51.6° |
| C15 | C17 | H6 | H7 | 144.6° | 145.6° |
| F1 | C13 | F2 | C12 | 117.8° | 120.0° |
| F1 | C13 | F2 | H4 | 120.9° | 120.0° |
| F1 | C13 | C12 | H4 | 122.5° | 120.0° |
| F1 | C13 | C12 | C10 | 32.2° | 142.9° |
| F1 | C13 | C12 | N3 | 147.8° | 37.1° |
| F2 | C13 | C12 | H4 | 122.5° | 120.1° |
| F2 | C13 | C12 | C10 | 147.3° | 23.0° |
| F2 | C13 | C12 | N3 | 32.7° | 157.0° |
| C13 | C12 | C10 | N3 | 180.0° | 180.0° |
| C13 | C12 | C10 | C9 | 0.3° | 0.0° |
| C13 | C12 | C10 | C11 | 179.8° | 180.0° |
| C13 | C12 | N3 | N2 | 179.9° | 180.0° |
| N1 | C1 | C2 | H8 | 120.5° | 120.0° |
| N1 | C1 | C2 | H9 | 120.5° | 120.0° |
| C1 | N1 | C15 | C9 | 179.4° | 179.7° |
| C1 | N1 | C9 | O1 | 0.2° | 177.2° |
| C1 | N1 | C9 | C10 | 179.8° | 2.8° |
| N1 | C1 | C2 | C18 | 125.7° | 94.2° |
| N1 | C1 | C2 | C3 | 52.7° | 85.9° |
| C1 | N1 | C15 | H5 | 110.6° | 17.0° |
| N1 | C1 | H8 | H9 | 118.5° | 120.0° |
| C2 | C1 | N1 | C15 | 74.0° | 85.8° |
| C2 | C1 | N1 | C9 | 106.5° | 93.9° |
| C1 | C2 | C18 | C3 | 178.4° | 180.0° |
| C1 | C2 | C3 | C8 | 76.0° | 100.7° |
| C1 | C2 | C3 | C4 | 103.9° | 79.8° |
| C2 | C1 | H8 | H9 | 118.5° | 120.0° |
| C1 | C2 | C18 | H15 | 178.4° | 180.0° |
| C1 | C2 | C18 | H16 | 1.6° | 0.0° |
| C15 | N1 | C9 | O1 | 179.2° | 3.1° |
| C15 | N1 | C9 | C10 | 0.8° | 176.9° |
| N1 | C15 | C17 | H6 | 0.9° | 145.0° |
| N1 | C15 | C17 | H7 | 141.9° | 0.1° |
| C15 | N1 | C1 | H8 | 165.5° | 154.2° |
| C15 | N1 | C1 | H9 | 46.5° | 34.2° |
| N1 | C15 | C16 | H13 | 144.2° | 0.0° |
| N1 | C15 | C16 | H14 | 3.3° | 145.0° |
| N1 | C9 | C10 | C12 | 132.6° | 102.8° |
| N1 | C9 | O1 | C10 | 180.0° | 180.0° |
| N1 | C9 | C10 | C11 | 48.0° | 77.2° |
| C9 | N1 | C15 | H5 | 70.0° | 162.8° |
| C9 | N1 | C1 | H8 | 14.0° | 26.1° |
| C9 | N1 | C1 | H9 | 132.9° | 146.1° |
| C12 | C10 | C9 | O1 | 47.4° | 77.2° |
| C12 | C10 | C9 | C11 | 179.4° | 179.9° |
| C10 | C12 | N3 | N2 | 0.1° | 0.0° |
| C12 | C10 | C11 | N2 | 0.2° | 0.0° |
| C12 | C10 | C11 | F3 | 180.0° | 180.0° |
| C10 | C12 | C13 | H4 | 90.3° | 97.1° |
| N3 | C12 | C10 | C9 | 179.7° | 180.0° |
| N3 | C12 | C10 | C11 | 0.2° | 0.0° |
| C12 | N3 | N2 | C11 | 0.1° | 0.0° |
| C12 | N3 | N2 | C14 | 179.9° | 180.0° |
| N3 | C12 | C13 | H4 | 89.7° | 82.9° |
| O1 | C9 | C10 | C11 | 132.0° | 102.8° |
| C9 | C10 | C11 | N2 | 179.6° | 180.0° |
| C9 | C10 | C11 | F3 | 0.5° | 0.0° |
| C18 | C2 | C3 | C8 | 105.6° | 79.3° |
| C18 | C2 | C3 | C4 | 74.6° | 100.2° |
| C18 | C2 | C1 | H8 | 113.8° | 25.8° |
| C18 | C2 | C1 | H9 | 5.2° | 145.8° |
| C2 | C18 | H15 | H16 | 180.0° | 180.0° |
| C2 | C3 | C8 | CL1 | 0.6° | 0.2° |
| C2 | C3 | C8 | C4 | 179.9° | 179.5° |
| C2 | C3 | C8 | C7 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H1 | 0.5° | 0.3° |
| C3 | C2 | C1 | H8 | 67.8° | 154.2° |
| C3 | C2 | C1 | H9 | 173.2° | 34.2° |
| C3 | C2 | C18 | H15 | 0.0° | 0.0° |
| C3 | C2 | C18 | H16 | 180.0° | 180.0° |
| C10 | C11 | N2 | N3 | 0.2° | 0.0° |
| C10 | C11 | N2 | F3 | 179.8° | 180.0° |
| C10 | C11 | N2 | C14 | 179.7° | 180.0° |
| N3 | N2 | C11 | C14 | 179.9° | 180.0° |
| N3 | N2 | C11 | F3 | 180.0° | 180.0° |
| N3 | N2 | C14 | H10 | 0.0° | 90.0° |
| N3 | N2 | C14 | H11 | 120.0° | 150.0° |
| N3 | N2 | C14 | H12 | 120.0° | 29.9° |
| CL1 | C8 | C3 | C7 | 179.9° | 179.8° |
| CL1 | C8 | C3 | C4 | 179.5° | 179.7° |
| CL1 | C8 | C7 | C6 | 179.7° | 180.0° |
| CL1 | C8 | C7 | H3 | 0.3° | 0.0° |
| C11 | N2 | C14 | H10 | 179.9° | 90.0° |
| C11 | N2 | C14 | H11 | 60.1° | 30.0° |
| C11 | N2 | C14 | H12 | 59.9° | 150.0° |
| C14 | N2 | C11 | F3 | 0.1° | 0.1° |
| N2 | C14 | H10 | H11 | 120.0° | 120.0° |
| N2 | C14 | H10 | H12 | 120.0° | 120.0° |
| N2 | C14 | H11 | H12 | 120.0° | 120.0° |
| C8 | C3 | C4 | C5 | 0.4° | 0.5° |
| C3 | C8 | C7 | C6 | 0.2° | 0.2° |
| C8 | C3 | C4 | H1 | 179.6° | 179.7° |
| C3 | C8 | C7 | H3 | 179.8° | 179.8° |
| C4 | C3 | C8 | C7 | 0.4° | 0.5° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.3° | 0.2° |
| C3 | C4 | C5 | H2 | 179.7° | 179.8° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C8 | C7 | C6 | CL2 | 179.8° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL2 | 179.7° | 180.0° |
| C7 | C6 | C5 | CL2 | 179.8° | 179.9° |
| C7 | C6 | C5 | H2 | 179.9° | 180.0° |
| C6 | C5 | C4 | H1 | 179.7° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| CL2 | C6 | C5 | H2 | 0.3° | 0.1° |
| CL2 | C6 | C7 | H3 | 0.2° | 0.1° |
| H1 | C4 | C5 | H2 | 0.2° | 0.0° |
| H5 | C15 | C17 | H6 | 144.2° | 0.0° |
| H5 | C15 | C17 | H7 | 3.3° | 144.9° |
| H5 | C15 | C16 | H13 | 3.3° | 145.0° |
| H5 | C15 | C16 | H14 | 144.2° | 0.0° |
| H6 | C17 | C16 | H13 | 140.9° | 145.1° |
| H6 | C17 | C16 | H14 | 0.0° | 0.1° |
| H7 | C17 | C16 | H13 | 0.0° | 0.0° |
| H7 | C17 | C16 | H14 | 140.9° | 145.0° |
| H10 | C14 | H11 | H12 | 120.0° | 120.0° |
