9LX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | O17 | sing | 1.36Å | 1.40Å | |
| C16 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.40Å | |
| C10 | N18 | sing | 1.35Å | 1.33Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.41Å | Aromatic |
| N18 | C19 | doub | 1.32Å | 1.36Å | Aromatic |
| C09 | N08 | sing | 1.40Å | 1.46Å | |
| C09 | N25 | sing | 1.37Å | 1.36Å | Aromatic |
| C19 | N25 | sing | 1.38Å | 1.31Å | Aromatic |
| C19 | C20 | sing | 1.41Å | 1.42Å | Aromatic |
| N08 | C07 | sing | 1.47Å | 1.46Å | |
| N25 | C24 | sing | 1.37Å | 1.36Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C22 | doub | 1.35Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.40Å | Aromatic |
| C06 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | F23 | sing | 1.35Å | 1.36Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | C27 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.40Å | |
| O02 | C01 | sing | 1.43Å | 1.38Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.08Å | 1.08Å | |
| C05 | H14 | sing | 1.08Å | 1.08Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| N08 | H17 | sing | 1.01Å | 1.00Å | |
| O17 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.5° | 120.3° |
| C14 | C15 | C16 | 120.8° | 120.0° |
| C15 | C14 | H3 | 120.3° | 119.8° |
| C14 | C15 | H4 | 119.6° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.2° |
| C14 | C13 | H2 | 120.0° | 119.9° |
| C13 | C14 | H3 | 120.3° | 119.8° |
| C15 | C16 | O17 | 117.0° | 120.1° |
| C15 | C16 | C11 | 120.3° | 119.8° |
| C16 | C15 | H4 | 119.6° | 120.0° |
| C13 | C12 | C11 | 121.0° | 119.9° |
| C13 | C12 | H1 | 119.5° | 120.0° |
| C12 | C13 | H2 | 120.0° | 119.9° |
| O17 | C16 | C11 | 122.7° | 120.1° |
| C16 | O17 | H18 | 109.5° | 114.0° |
| C16 | C11 | C12 | 118.3° | 119.7° |
| C16 | C11 | C10 | 119.7° | 120.2° |
| C12 | C11 | C10 | 121.8° | 120.1° |
| C11 | C12 | H1 | 119.5° | 120.1° |
| C11 | C10 | N18 | 123.4° | 126.0° |
| C11 | C10 | C09 | 130.6° | 126.0° |
| N18 | C10 | C09 | 106.0° | 108.0° |
| C10 | N18 | C19 | 109.4° | 109.3° |
| C10 | C09 | N08 | 131.2° | 126.6° |
| C10 | C09 | N25 | 106.6° | 106.8° |
| N18 | C19 | N25 | 108.7° | 108.6° |
| N18 | C19 | C20 | 129.7° | 131.9° |
| N08 | C09 | N25 | 122.2° | 126.6° |
| C09 | N08 | C07 | 122.4° | 111.0° |
| C09 | N08 | H17 | 106.2° | 111.1° |
| C09 | N25 | C19 | 109.4° | 107.3° |
| C09 | N25 | C24 | 128.8° | 132.3° |
| N25 | C19 | C20 | 121.6° | 119.5° |
| C19 | N25 | C24 | 121.8° | 120.4° |
| C19 | C20 | C21 | 117.4° | 119.5° |
| C19 | C20 | H5 | 121.3° | 120.2° |
| N08 | C07 | C06 | 112.8° | 109.5° |
| N08 | C07 | H15 | 108.6° | 109.5° |
| N08 | C07 | H16 | 108.6° | 109.5° |
| C07 | N08 | H17 | 106.2° | 110.9° |
| N25 | C24 | C22 | 119.8° | 120.6° |
| N25 | C24 | H7 | 120.1° | 119.7° |
| C20 | C21 | C22 | 119.6° | 119.8° |
| C21 | C20 | H5 | 121.3° | 120.3° |
| C20 | C21 | H6 | 120.2° | 120.1° |
| C07 | C06 | C05 | 117.4° | 120.0° |
| C07 | C06 | C26 | 122.6° | 119.9° |
| C06 | C07 | H15 | 108.6° | 109.5° |
| C06 | C07 | H16 | 108.6° | 109.4° |
| C06 | C05 | C04 | 119.7° | 120.1° |
| C05 | C06 | C26 | 120.0° | 120.1° |
| C06 | C05 | H14 | 120.2° | 120.0° |
| C05 | C04 | C03 | 121.3° | 119.9° |
| C05 | C04 | H13 | 119.4° | 120.0° |
| C04 | C05 | H14 | 120.2° | 120.0° |
| C24 | C22 | C21 | 119.7° | 120.3° |
| C24 | C22 | F23 | 120.0° | 119.9° |
| C22 | C24 | H7 | 120.1° | 119.7° |
| C21 | C22 | F23 | 120.3° | 119.8° |
| C22 | C21 | H6 | 120.2° | 120.1° |
| C06 | C26 | C27 | 120.8° | 120.1° |
| C06 | C26 | H8 | 119.6° | 119.9° |
| C04 | C03 | C27 | 119.9° | 119.9° |
| C04 | C03 | O02 | 112.2° | 120.0° |
| C03 | C04 | H13 | 119.3° | 120.0° |
| C26 | C27 | C03 | 118.3° | 119.9° |
| C27 | C26 | H8 | 119.6° | 120.0° |
| C26 | C27 | H9 | 120.9° | 120.0° |
| C27 | C03 | O02 | 127.9° | 120.0° |
| C03 | C27 | H9 | 120.9° | 120.1° |
| C03 | O02 | C01 | 125.5° | 117.0° |
| O02 | C01 | H10 | 109.5° | 109.5° |
| O02 | C01 | H11 | 109.5° | 109.4° |
| O02 | C01 | H12 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.4° | 109.5° |
| H10 | C01 | H12 | 109.5° | 109.5° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H15 | C07 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H3 | 180.0° | 179.8° |
| C14 | C15 | C16 | H4 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 0.8° | 0.0° |
| C14 | C15 | C16 | O17 | 179.8° | 180.0° |
| C14 | C15 | C16 | C11 | 1.4° | 0.4° |
| C15 | C14 | C13 | H2 | 179.2° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.2° |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C14 | C13 | C12 | H1 | 179.5° | 180.0° |
| C13 | C14 | C15 | H4 | 179.7° | 179.9° |
| C15 | C16 | O17 | C11 | 178.8° | 179.6° |
| C15 | C16 | C11 | C12 | 2.6° | 0.4° |
| C15 | C16 | C11 | C10 | 178.6° | 179.8° |
| C16 | C15 | C14 | H3 | 179.7° | 180.0° |
| C15 | C16 | O17 | H18 | 180.0° | 90.0° |
| C13 | C12 | C11 | C16 | 2.1° | 0.2° |
| C13 | C12 | C11 | H1 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 178.1° | 180.0° |
| C12 | C13 | C14 | H3 | 179.2° | 179.8° |
| O17 | C16 | C11 | C12 | 178.7° | 180.0° |
| O17 | C16 | C11 | C10 | 2.7° | 0.2° |
| O17 | C16 | C15 | H4 | 0.2° | 0.1° |
| C16 | C11 | C12 | C10 | 175.9° | 179.8° |
| C16 | C11 | C10 | N18 | 0.8° | 0.3° |
| C16 | C11 | C10 | C09 | 177.3° | 179.9° |
| C16 | C11 | C12 | H1 | 177.8° | 179.8° |
| C11 | C16 | C15 | H4 | 178.6° | 179.8° |
| C11 | C16 | O17 | H18 | 1.2° | 90.4° |
| C12 | C11 | C10 | N18 | 175.1° | 179.9° |
| C12 | C11 | C10 | C09 | 1.5° | 0.3° |
| C11 | C12 | C13 | H2 | 179.5° | 180.0° |
| C11 | C10 | N18 | C09 | 177.3° | 179.7° |
| C11 | C10 | N18 | C19 | 177.9° | 179.8° |
| C11 | C10 | C09 | N08 | 3.1° | 0.3° |
| C11 | C10 | C09 | N25 | 177.9° | 179.8° |
| C10 | C11 | C12 | H1 | 1.9° | 0.0° |
| N18 | C10 | C09 | N08 | 179.9° | 180.0° |
| N18 | C10 | C09 | N25 | 0.9° | 0.1° |
| C10 | N18 | C19 | N25 | 0.1° | 0.0° |
| C10 | N18 | C19 | C20 | 179.8° | 180.0° |
| C09 | C10 | N18 | C19 | 0.6° | 0.1° |
| C10 | C09 | N08 | N25 | 178.9° | 179.9° |
| C10 | C09 | N25 | C19 | 0.9° | 0.1° |
| C10 | C09 | N08 | C07 | 92.7° | 173.4° |
| C10 | C09 | N25 | C24 | 179.9° | 180.0° |
| C10 | C09 | N08 | H17 | 29.1° | 62.6° |
| N18 | C19 | N25 | C09 | 0.6° | 0.0° |
| N18 | C19 | N25 | C20 | 179.9° | 180.0° |
| N18 | C19 | N25 | C24 | 179.8° | 180.0° |
| N18 | C19 | C20 | C21 | 180.0° | 180.0° |
| N18 | C19 | C20 | H5 | 0.0° | 0.0° |
| N08 | C09 | N25 | C19 | 180.0° | 180.0° |
| C09 | N08 | C07 | H17 | 121.8° | 124.0° |
| N08 | C09 | N25 | C24 | 0.8° | 0.1° |
| C09 | N08 | C07 | C06 | 30.9° | 174.1° |
| C09 | N08 | C07 | H15 | 89.5° | 65.8° |
| C09 | N08 | C07 | H16 | 151.4° | 54.2° |
| C09 | N25 | C19 | C24 | 179.2° | 180.0° |
| C09 | N25 | C19 | C20 | 179.5° | 180.0° |
| N25 | C09 | N08 | C07 | 86.1° | 6.7° |
| C09 | N25 | C24 | C22 | 179.5° | 180.0° |
| C09 | N25 | C24 | H7 | 0.5° | 0.0° |
| N25 | C09 | N08 | H17 | 152.1° | 117.3° |
| N25 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | N25 | C24 | C22 | 0.4° | 0.0° |
| N25 | C19 | C20 | H5 | 179.9° | 180.0° |
| C19 | N25 | C24 | H7 | 179.6° | 180.0° |
| C20 | C19 | N25 | C24 | 0.3° | 0.0° |
| C19 | C20 | C21 | H5 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H6 | 180.0° | 180.0° |
| N08 | C07 | C06 | H15 | 120.5° | 120.1° |
| N08 | C07 | C06 | H16 | 120.5° | 120.0° |
| N08 | C07 | C06 | C05 | 76.0° | 90.0° |
| N08 | C07 | C06 | C26 | 103.3° | 90.5° |
| N08 | C07 | H15 | H16 | 118.5° | 120.0° |
| N25 | C24 | C22 | H7 | 180.0° | 180.0° |
| N25 | C24 | C22 | C21 | 0.3° | 0.0° |
| N25 | C24 | C22 | F23 | 179.8° | 180.0° |
| C20 | C21 | C22 | C24 | 0.1° | 0.0° |
| C20 | C21 | C22 | H6 | 180.0° | 180.0° |
| C20 | C21 | C22 | F23 | 180.0° | 180.0° |
| C07 | C06 | C05 | C26 | 179.3° | 179.6° |
| C07 | C06 | C05 | C04 | 179.6° | 180.0° |
| C07 | C06 | C26 | C27 | 179.4° | 179.9° |
| C07 | C06 | C26 | H8 | 0.5° | 0.2° |
| C07 | C06 | C05 | H14 | 0.5° | 0.5° |
| C06 | C07 | H15 | H16 | 118.5° | 120.0° |
| C06 | C07 | N08 | H17 | 152.8° | 61.9° |
| C06 | C05 | C04 | H14 | 180.0° | 179.5° |
| C06 | C05 | C04 | C03 | 0.2° | 0.2° |
| C05 | C06 | C26 | C27 | 0.2° | 0.5° |
| C05 | C06 | C26 | H8 | 179.8° | 179.8° |
| C06 | C05 | C04 | H13 | 179.9° | 179.8° |
| C05 | C06 | C07 | H15 | 44.5° | 150.0° |
| C05 | C06 | C07 | H16 | 163.6° | 30.0° |
| C04 | C05 | C06 | C26 | 0.3° | 0.5° |
| C05 | C04 | C03 | H13 | 180.0° | 180.0° |
| C05 | C04 | C03 | C27 | 0.7° | 0.0° |
| C05 | C04 | C03 | O02 | 178.8° | 180.0° |
| C24 | C22 | C21 | F23 | 179.9° | 180.0° |
| C24 | C22 | C21 | H6 | 179.9° | 180.0° |
| C22 | C21 | C20 | H5 | 180.0° | 180.0° |
| C21 | C22 | C24 | H7 | 179.7° | 180.0° |
| C06 | C26 | C27 | H8 | 180.0° | 179.7° |
| C06 | C26 | C27 | C03 | 0.3° | 0.3° |
| C06 | C26 | C27 | H9 | 179.7° | 179.8° |
| C26 | C06 | C05 | H14 | 179.7° | 180.0° |
| C26 | C06 | C07 | H15 | 136.2° | 29.6° |
| C26 | C06 | C07 | H16 | 17.2° | 149.5° |
| F23 | C22 | C21 | H6 | 0.0° | 0.0° |
| F23 | C22 | C24 | H7 | 0.2° | 0.0° |
| C04 | C03 | C27 | C26 | 0.8° | 0.0° |
| C04 | C03 | C27 | O02 | 177.7° | 180.0° |
| C04 | C03 | O02 | C01 | 158.4° | 0.0° |
| C04 | C03 | C27 | H9 | 179.2° | 180.0° |
| C03 | C04 | C05 | H14 | 179.8° | 179.7° |
| C26 | C27 | C03 | H9 | 180.0° | 180.0° |
| C26 | C27 | C03 | O02 | 178.5° | 180.0° |
| C27 | C03 | O02 | C01 | 23.7° | 180.0° |
| C03 | C27 | C26 | H8 | 179.7° | 180.0° |
| C27 | C03 | C04 | H13 | 179.3° | 180.0° |
| O02 | C03 | C27 | H9 | 1.5° | 0.0° |
| C03 | O02 | C01 | H10 | 180.0° | 59.9° |
| C03 | O02 | C01 | H11 | 60.0° | 60.0° |
| C03 | O02 | C01 | H12 | 60.0° | 180.0° |
| O02 | C03 | C04 | H13 | 1.3° | 0.0° |
| O02 | C01 | H10 | H11 | 120.0° | 119.9° |
| O02 | C01 | H10 | H12 | 120.0° | 120.0° |
| O02 | C01 | H11 | H12 | 120.0° | 120.0° |
| H1 | C12 | C13 | H2 | 0.5° | 0.0° |
| H2 | C13 | C14 | H3 | 0.8° | 0.2° |
| H3 | C14 | C15 | H4 | 0.3° | 0.2° |
| H5 | C20 | C21 | H6 | 0.0° | 0.1° |
| H8 | C26 | C27 | H9 | 0.3° | 0.0° |
| H10 | C01 | H11 | H12 | 120.0° | 120.1° |
| H13 | C04 | C05 | H14 | 0.2° | 0.3° |
| H15 | C07 | N08 | H17 | 32.3° | 58.2° |
| H16 | C07 | N08 | H17 | 86.8° | 178.2° |
