9IH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C16 | sing | 1.74Å | 1.72Å | |
| N3 | C16 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C15 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.43Å | 1.43Å | |
| C17 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | N4 | trip | 1.14Å | 1.14Å | |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.39Å | 1.37Å | |
| N2 | C12 | sing | 1.40Å | 1.40Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.49Å | |
| C5 | C3 | sing | 1.53Å | 1.49Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C10 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.45Å | |
| C8 | N1 | sing | 1.38Å | 1.40Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| N | C6 | sing | 1.38Å | 1.37Å | |
| C2 | C | sing | 1.52Å | 1.57Å | |
| C6 | C20 | doub | 1.38Å | 1.36Å | |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| N1 | C21 | sing | 1.34Å | 1.38Å | |
| C20 | C21 | sing | 1.41Å | 1.43Å | |
| C20 | O | sing | 1.37Å | 1.37Å | |
| C21 | O1 | doub | 1.22Å | 1.22Å | |
| C | F1 | sing | 1.40Å | 1.37Å | |
| C | F | sing | 1.40Å | 1.36Å | |
| C | C1 | sing | 1.52Å | 1.51Å | |
| O | C1 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C16 | N3 | 116.2° | 119.7° |
| CL | C16 | C17 | 118.9° | 119.7° |
| C16 | N3 | C15 | 116.9° | 122.1° |
| N3 | C16 | C17 | 124.9° | 120.5° |
| N3 | C15 | C14 | 124.2° | 121.3° |
| N3 | C15 | H18 | 117.9° | 119.4° |
| C16 | C17 | C18 | 122.4° | 120.6° |
| C16 | C17 | C13 | 117.0° | 118.7° |
| C15 | C14 | C13 | 118.1° | 119.2° |
| C15 | C14 | H10 | 120.9° | 120.4° |
| C14 | C15 | H18 | 117.9° | 119.3° |
| C18 | C17 | C13 | 120.6° | 120.7° |
| C17 | C18 | N4 | 177.9° | 179.9° |
| C17 | C13 | C14 | 118.8° | 118.1° |
| C17 | C13 | N2 | 119.9° | 120.9° |
| C14 | C13 | N2 | 121.3° | 121.0° |
| C13 | C14 | H10 | 120.9° | 120.3° |
| C13 | N2 | C12 | 124.2° | 119.9° |
| C13 | N2 | H17 | 117.9° | 120.0° |
| N2 | C12 | C11 | 119.5° | 119.9° |
| N2 | C12 | C19 | 120.6° | 119.9° |
| C12 | N2 | H17 | 117.9° | 120.0° |
| C11 | C12 | C19 | 119.8° | 120.2° |
| C12 | C11 | C10 | 120.4° | 120.7° |
| C12 | C11 | H16 | 119.8° | 119.7° |
| C12 | C19 | C7 | 120.5° | 119.6° |
| C12 | C19 | H6 | 119.7° | 120.3° |
| C4 | C5 | C3 | 60.1° | 60.0° |
| C5 | C4 | C3 | 60.1° | 60.0° |
| C4 | C5 | H3 | 120.0° | 117.5° |
| C4 | C5 | H4 | 120.0° | 117.5° |
| C5 | C4 | H11 | 120.0° | 117.5° |
| C5 | C4 | H12 | 120.0° | 117.5° |
| C5 | C3 | C4 | 59.8° | 60.0° |
| C5 | C3 | C2 | 119.1° | 117.5° |
| C3 | C5 | H3 | 120.0° | 117.5° |
| C3 | C5 | H4 | 120.0° | 117.5° |
| C5 | C3 | H9 | 116.0° | 117.5° |
| C11 | C10 | C8 | 120.4° | 120.0° |
| C11 | C10 | H5 | 119.8° | 120.0° |
| C10 | C11 | H16 | 119.8° | 119.6° |
| C19 | C7 | C8 | 119.2° | 120.1° |
| C19 | C7 | C6 | 122.4° | 121.5° |
| C7 | C19 | H6 | 119.7° | 120.2° |
| C4 | C3 | C2 | 119.0° | 117.5° |
| C4 | C3 | H9 | 116.0° | 117.5° |
| C3 | C4 | H11 | 120.0° | 117.5° |
| C3 | C4 | H12 | 120.0° | 117.5° |
| C10 | C8 | C7 | 119.7° | 119.5° |
| C10 | C8 | N1 | 120.0° | 120.8° |
| C8 | C10 | H5 | 119.8° | 120.0° |
| C3 | C2 | N | 108.4° | 109.3° |
| C3 | C2 | C | 111.1° | 109.4° |
| C3 | C2 | H8 | 107.8° | 109.4° |
| C2 | C3 | H9 | 115.5° | 115.6° |
| C8 | C7 | C6 | 118.3° | 118.4° |
| C7 | C8 | N1 | 120.2° | 119.7° |
| C7 | C6 | N | 116.1° | 121.5° |
| C7 | C6 | C20 | 118.4° | 118.9° |
| C8 | N1 | C9 | 119.5° | 119.2° |
| C8 | N1 | C21 | 123.2° | 121.6° |
| C2 | N | C6 | 122.6° | 118.1° |
| N | C2 | C | 113.5° | 110.2° |
| N | C2 | H8 | 108.6° | 109.3° |
| C2 | N | H7 | 106.1° | 120.9° |
| N | C6 | C20 | 124.8° | 119.6° |
| C6 | N | H7 | 106.1° | 120.9° |
| C2 | C | F1 | 107.7° | 108.9° |
| C2 | C | F | 113.9° | 108.9° |
| C2 | C | C1 | 113.1° | 112.5° |
| C | C2 | H8 | 107.3° | 109.3° |
| C6 | C20 | C21 | 124.4° | 119.9° |
| C6 | C20 | O | 122.3° | 119.6° |
| C9 | N1 | C21 | 117.3° | 119.2° |
| N1 | C9 | H13 | 109.5° | 109.5° |
| N1 | C9 | H14 | 109.5° | 109.4° |
| N1 | C9 | H15 | 109.5° | 109.5° |
| N1 | C21 | C20 | 115.3° | 121.4° |
| N1 | C21 | O1 | 119.8° | 119.3° |
| C21 | C20 | O | 113.2° | 120.6° |
| C20 | C21 | O1 | 124.8° | 119.2° |
| C20 | O | C1 | 113.9° | 116.4° |
| F1 | C | F | 103.4° | 108.7° |
| F1 | C | C1 | 109.0° | 108.9° |
| F | C | C1 | 109.2° | 108.9° |
| C | C1 | O | 107.8° | 111.1° |
| C | C1 | H1 | 109.9° | 109.1° |
| C | C1 | H2 | 109.9° | 109.1° |
| O | C1 | H1 | 109.9° | 109.2° |
| O | C1 | H2 | 109.9° | 109.2° |
| H1 | C1 | H2 | 109.5° | 109.1° |
| H3 | C5 | H4 | 109.5° | 115.6° |
| H11 | C4 | H12 | 109.5° | 115.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H13 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C16 | N3 | C17 | 177.7° | 179.7° |
| CL | C16 | N3 | C15 | 176.9° | 179.7° |
| CL | C16 | C17 | C18 | 6.2° | 0.1° |
| CL | C16 | C17 | C13 | 175.8° | 180.0° |
| C16 | N3 | C15 | C14 | 0.5° | 0.6° |
| N3 | C16 | C17 | C18 | 176.1° | 179.8° |
| N3 | C16 | C17 | C13 | 1.9° | 0.3° |
| C16 | N3 | C15 | H18 | 179.5° | 180.0° |
| C15 | N3 | C16 | C17 | 0.8° | 0.0° |
| N3 | C15 | C14 | H18 | 180.0° | 179.4° |
| N3 | C15 | C14 | C13 | 0.6° | 0.8° |
| N3 | C15 | C14 | H10 | 179.4° | 179.8° |
| C16 | C17 | C18 | C13 | 178.0° | 180.0° |
| C16 | C17 | C18 | N4 | 8.1° | 176.1° |
| C16 | C17 | C13 | C14 | 1.7° | 0.0° |
| C16 | C17 | C13 | N2 | 177.0° | 180.0° |
| C15 | C14 | C13 | C17 | 0.6° | 0.5° |
| C15 | C14 | C13 | H10 | 180.0° | 179.4° |
| C15 | C14 | C13 | N2 | 178.1° | 179.4° |
| C18 | C17 | C13 | C14 | 176.4° | 180.0° |
| C18 | C17 | C13 | N2 | 4.9° | 0.1° |
| C13 | C17 | C18 | N4 | 169.9° | 3.9° |
| C17 | C13 | C14 | N2 | 178.7° | 179.9° |
| C17 | C13 | N2 | C12 | 175.1° | 172.6° |
| C17 | C13 | C14 | H10 | 179.4° | 179.9° |
| C17 | C13 | N2 | H17 | 4.9° | 7.4° |
| C14 | C13 | N2 | C12 | 6.2° | 7.5° |
| C14 | C13 | N2 | H17 | 173.8° | 172.5° |
| C13 | C14 | C15 | H18 | 179.4° | 179.8° |
| C13 | N2 | C12 | H17 | 180.0° | 180.0° |
| C13 | N2 | C12 | C11 | 60.2° | 138.3° |
| C13 | N2 | C12 | C19 | 116.3° | 41.9° |
| N2 | C13 | C14 | H10 | 1.9° | 0.0° |
| N2 | C12 | C11 | C19 | 176.5° | 179.8° |
| N2 | C12 | C11 | C10 | 175.3° | 180.0° |
| N2 | C12 | C19 | C7 | 175.2° | 179.9° |
| N2 | C12 | C19 | H6 | 4.8° | 0.2° |
| N2 | C12 | C11 | H16 | 4.7° | 0.1° |
| C12 | C11 | C10 | H16 | 180.0° | 179.9° |
| C11 | C12 | C19 | C7 | 1.3° | 0.1° |
| C12 | C11 | C10 | C8 | 0.0° | 0.1° |
| C12 | C11 | C10 | H5 | 179.9° | 179.9° |
| C11 | C12 | C19 | H6 | 178.7° | 180.0° |
| C11 | C12 | N2 | H17 | 119.8° | 41.7° |
| C19 | C12 | C11 | C10 | 1.1° | 0.2° |
| C12 | C19 | C7 | H6 | 180.0° | 179.9° |
| C12 | C19 | C7 | C8 | 0.3° | 0.1° |
| C12 | C19 | C7 | C6 | 177.7° | 179.8° |
| C19 | C12 | C11 | H16 | 178.9° | 179.9° |
| C19 | C12 | N2 | H17 | 63.7° | 138.1° |
| C4 | C5 | C3 | H3 | 109.5° | 107.5° |
| C4 | C5 | C3 | H4 | 109.5° | 107.5° |
| C5 | C4 | C3 | H11 | 109.5° | 107.5° |
| C5 | C4 | C3 | H12 | 109.5° | 107.5° |
| C4 | C5 | C3 | C2 | 108.6° | 107.5° |
| C4 | C5 | H3 | H4 | 144.6° | 145.7° |
| C4 | C5 | C3 | H9 | 106.3° | 107.5° |
| C5 | C4 | H11 | H12 | 144.7° | 145.7° |
| C5 | C3 | C2 | H9 | 145.3° | 145.7° |
| C5 | C3 | C2 | N | 66.9° | 59.3° |
| C5 | C3 | C2 | C | 167.8° | 180.0° |
| C3 | C5 | H3 | H4 | 144.7° | 145.7° |
| C5 | C3 | C2 | H8 | 50.5° | 60.3° |
| C11 | C10 | C8 | H5 | 180.0° | 180.0° |
| C11 | C10 | C8 | C7 | 0.9° | 0.0° |
| C11 | C10 | C8 | N1 | 177.7° | 179.9° |
| C19 | C7 | C8 | C10 | 0.8° | 0.1° |
| C19 | C7 | C8 | C6 | 178.1° | 179.8° |
| C19 | C7 | C8 | N1 | 177.8° | 180.0° |
| C19 | C7 | C6 | N | 8.2° | 0.5° |
| C19 | C7 | C6 | C20 | 179.4° | 179.8° |
| C4 | C3 | C2 | H9 | 145.2° | 145.7° |
| C4 | C3 | C2 | N | 136.4° | 127.9° |
| C4 | C3 | C2 | C | 98.3° | 111.4° |
| C4 | C3 | C2 | H8 | 19.0° | 8.3° |
| C3 | C4 | H11 | H12 | 144.7° | 145.7° |
| C10 | C8 | C7 | N1 | 178.6° | 179.9° |
| C10 | C8 | C7 | C6 | 178.9° | 179.7° |
| C10 | C8 | N1 | C9 | 0.2° | 0.1° |
| C10 | C8 | N1 | C21 | 179.3° | 179.9° |
| C8 | C10 | C11 | H16 | 180.0° | 180.0° |
| C3 | C2 | N | C | 123.9° | 120.2° |
| C3 | C2 | N | H8 | 116.9° | 119.7° |
| C3 | C2 | N | C6 | 170.6° | 158.1° |
| C3 | C2 | C | H8 | 117.6° | 119.7° |
| C3 | C2 | C | F1 | 73.2° | 55.9° |
| C3 | C2 | C | F | 40.9° | 62.5° |
| C3 | C2 | C | C1 | 166.3° | 176.7° |
| C2 | C3 | C5 | H3 | 141.9° | 0.0° |
| C2 | C3 | C5 | H4 | 0.9° | 145.0° |
| C2 | C3 | C4 | H11 | 0.8° | 0.0° |
| C2 | C3 | C4 | H12 | 141.8° | 145.0° |
| C3 | C2 | N | H7 | 67.6° | 21.9° |
| C8 | C7 | C6 | N | 169.8° | 179.4° |
| C8 | C7 | C6 | C20 | 1.3° | 0.3° |
| C7 | C8 | N1 | C9 | 178.8° | 180.0° |
| C7 | C8 | N1 | C21 | 0.7° | 0.0° |
| C7 | C8 | C10 | H5 | 179.1° | 180.0° |
| C8 | C7 | C19 | H6 | 179.7° | 179.8° |
| C6 | C7 | C8 | N1 | 0.3° | 0.2° |
| C7 | C6 | N | C2 | 163.1° | 113.6° |
| C7 | C6 | N | C20 | 170.5° | 179.7° |
| C7 | C6 | C20 | C21 | 2.7° | 0.3° |
| C7 | C6 | C20 | O | 175.2° | 179.4° |
| C6 | C7 | C19 | H6 | 2.3° | 0.3° |
| C7 | C6 | N | H7 | 75.0° | 66.4° |
| C8 | N1 | C9 | C21 | 179.5° | 180.0° |
| C8 | N1 | C21 | C20 | 0.5° | 0.0° |
| C8 | N1 | C21 | O1 | 177.5° | 179.9° |
| N1 | C8 | C10 | H5 | 2.3° | 0.1° |
| C8 | N1 | C9 | H13 | 180.0° | 90.0° |
| C8 | N1 | C9 | H14 | 60.0° | 150.0° |
| C8 | N1 | C9 | H15 | 60.0° | 30.0° |
| C2 | N | C6 | H7 | 121.8° | 180.0° |
| N | C2 | C | H8 | 119.9° | 120.2° |
| C2 | N | C6 | C20 | 7.4° | 66.1° |
| N | C2 | C | F1 | 164.4° | 176.0° |
| N | C2 | C | F | 81.5° | 57.6° |
| N | C2 | C | C1 | 43.9° | 63.2° |
| N | C2 | C3 | H9 | 78.4° | 86.4° |
| C6 | N | C2 | C | 65.5° | 81.7° |
| N | C6 | C20 | C21 | 167.6° | 179.4° |
| N | C6 | C20 | O | 14.5° | 0.9° |
| C6 | N | C2 | H8 | 53.7° | 38.4° |
| C2 | C | F1 | F | 120.9° | 118.6° |
| C2 | C | F1 | C1 | 123.0° | 123.0° |
| C2 | C | F | C1 | 127.4° | 123.0° |
| C2 | C | C1 | O | 37.5° | 66.3° |
| C2 | C | C1 | H1 | 157.3° | 173.3° |
| C2 | C | C1 | H2 | 82.2° | 54.2° |
| C | C2 | C3 | H9 | 46.9° | 34.3° |
| C | C2 | N | H7 | 56.3° | 98.3° |
| C6 | C20 | C21 | N1 | 2.3° | 0.2° |
| C6 | C20 | C21 | O | 178.1° | 179.7° |
| C6 | C20 | C21 | O1 | 175.6° | 179.9° |
| C6 | C20 | O | C1 | 47.2° | 68.6° |
| C20 | C6 | N | H7 | 114.4° | 113.9° |
| C9 | N1 | C21 | C20 | 180.0° | 180.0° |
| C9 | N1 | C21 | O1 | 2.0° | 0.0° |
| N1 | C9 | H13 | H14 | 120.0° | 120.0° |
| N1 | C9 | H13 | H15 | 120.0° | 120.0° |
| N1 | C9 | H14 | H15 | 120.0° | 120.0° |
| N1 | C21 | C20 | O1 | 177.9° | 180.0° |
| N1 | C21 | C20 | O | 175.8° | 179.6° |
| C21 | N1 | C9 | H13 | 0.5° | 90.0° |
| C21 | N1 | C9 | H14 | 120.5° | 30.0° |
| C21 | N1 | C9 | H15 | 119.5° | 150.0° |
| C21 | C20 | O | C1 | 130.9° | 111.7° |
| O | C20 | C21 | O1 | 6.3° | 0.4° |
| C20 | O | C1 | C | 94.2° | 86.0° |
| C20 | O | C1 | H1 | 146.1° | 153.6° |
| C20 | O | C1 | H2 | 25.5° | 34.3° |
| F1 | C | F | C1 | 116.0° | 118.5° |
| F1 | C | C1 | O | 82.2° | 172.9° |
| F1 | C | C1 | H1 | 37.5° | 52.5° |
| F1 | C | C1 | H2 | 158.1° | 66.7° |
| F1 | C | C2 | H8 | 44.4° | 63.9° |
| F | C | C1 | O | 165.5° | 54.5° |
| F | C | C1 | H1 | 74.8° | 65.9° |
| F | C | C1 | H2 | 45.7° | 175.0° |
| F | C | C2 | H8 | 158.5° | 177.7° |
| C | C1 | O | H1 | 119.7° | 120.4° |
| C | C1 | O | H2 | 119.7° | 120.3° |
| C | C1 | H1 | H2 | 120.8° | 119.1° |
| C1 | C | C2 | H8 | 76.1° | 56.9° |
| O | C1 | H1 | H2 | 120.8° | 119.3° |
| H3 | C5 | C3 | H9 | 3.2° | 145.1° |
| H3 | C5 | C4 | H11 | 141.0° | 0.0° |
| H3 | C5 | C4 | H12 | 0.0° | 145.0° |
| H4 | C5 | C3 | H9 | 144.2° | 0.0° |
| H4 | C5 | C4 | H11 | 0.0° | 145.0° |
| H4 | C5 | C4 | H12 | 141.0° | 0.0° |
| H5 | C10 | C11 | H16 | 0.0° | 0.0° |
| H8 | C2 | C3 | H9 | 164.2° | 154.0° |
| H8 | C2 | N | H7 | 175.5° | 141.5° |
| H9 | C3 | C4 | H11 | 144.2° | 145.0° |
| H9 | C3 | C4 | H12 | 3.2° | 0.0° |
| H10 | C14 | C15 | H18 | 0.6° | 0.3° |
| H13 | C9 | H14 | H15 | 120.0° | 120.0° |
