W9A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C9 | sing | 1.53Å | 1.54Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | O1 | sing | 1.43Å | 1.44Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| O1 | C7 | sing | 1.36Å | 1.37Å | |
| O | C2 | sing | 1.43Å | 1.42Å | |
| C16 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | F | sing | 1.35Å | 1.35Å | |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å | |
| O | H24 | sing | 0.97Å | 0.95Å | |
| C | H25 | sing | 1.09Å | 1.10Å | |
| C | H26 | sing | 1.09Å | 1.10Å | |
| N | H27 | sing | 1.01Å | 1.00Å | |
| N | H28 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 112.9° | 109.5° |
| C15 | C14 | H15 | 108.6° | 109.5° |
| C15 | C14 | H16 | 108.6° | 109.5° |
| C14 | C15 | H20 | 109.5° | 109.5° |
| C14 | C15 | H21 | 109.4° | 109.5° |
| C14 | C15 | H22 | 109.5° | 109.5° |
| C14 | C13 | C9 | 115.0° | 109.4° |
| C13 | C14 | H15 | 108.6° | 109.4° |
| C13 | C14 | H16 | 108.6° | 109.5° |
| C14 | C13 | H18 | 108.1° | 109.5° |
| C14 | C13 | H19 | 108.1° | 109.5° |
| C13 | C9 | C8 | 111.4° | 109.5° |
| C13 | C9 | C10 | 111.4° | 109.5° |
| C13 | C9 | H7 | 107.3° | 109.5° |
| C9 | C13 | H18 | 108.1° | 109.5° |
| C9 | C13 | H19 | 108.1° | 109.5° |
| N | C | C1 | 113.6° | 109.5° |
| N | C | H25 | 108.4° | 109.5° |
| N | C | H26 | 108.5° | 109.5° |
| C | N | H27 | 109.5° | 111.0° |
| C | N | H28 | 109.4° | 111.0° |
| C8 | C9 | C10 | 111.5° | 109.5° |
| C9 | C8 | O1 | 107.9° | 109.4° |
| C9 | C8 | H5 | 109.8° | 109.5° |
| C9 | C8 | H6 | 109.8° | 109.5° |
| C8 | C9 | H7 | 107.6° | 109.5° |
| C9 | C10 | C11 | 115.0° | 109.5° |
| C10 | C9 | H7 | 107.4° | 109.5° |
| C9 | C10 | H8 | 108.1° | 109.5° |
| C9 | C10 | H9 | 108.1° | 109.4° |
| C8 | O1 | C7 | 119.4° | 117.0° |
| O1 | C8 | H5 | 109.9° | 109.5° |
| O1 | C8 | H6 | 109.9° | 109.5° |
| C10 | C11 | C12 | 112.9° | 109.5° |
| C11 | C10 | H8 | 108.1° | 109.4° |
| C11 | C10 | H9 | 108.1° | 109.5° |
| C10 | C11 | H10 | 108.6° | 109.5° |
| C10 | C11 | H11 | 108.6° | 109.5° |
| C12 | C11 | H10 | 108.6° | 109.4° |
| C12 | C11 | H11 | 108.6° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.4° |
| C | C1 | C2 | 112.4° | 109.4° |
| C | C1 | H1 | 108.8° | 109.5° |
| C | C1 | H2 | 108.7° | 109.4° |
| C1 | C | H25 | 108.4° | 109.5° |
| C1 | C | H26 | 108.4° | 109.5° |
| C1 | C2 | O | 108.5° | 109.5° |
| C1 | C2 | C3 | 114.3° | 109.4° |
| C2 | C1 | H1 | 108.7° | 109.5° |
| C2 | C1 | H2 | 108.7° | 109.4° |
| C1 | C2 | H3 | 107.2° | 109.5° |
| O1 | C7 | C16 | 125.7° | 120.1° |
| O1 | C7 | C6 | 115.3° | 120.0° |
| O | C2 | C3 | 110.9° | 109.4° |
| O | C2 | H3 | 108.4° | 109.5° |
| C2 | O | H24 | 109.5° | 114.0° |
| C7 | C16 | C3 | 120.3° | 119.9° |
| C16 | C7 | C6 | 118.9° | 119.9° |
| C7 | C16 | H23 | 119.8° | 120.1° |
| C16 | C3 | C2 | 120.6° | 119.9° |
| C16 | C3 | C4 | 119.0° | 120.1° |
| C3 | C16 | H23 | 119.8° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C3 | C2 | H3 | 107.3° | 109.5° |
| C7 | C6 | F | 118.5° | 120.1° |
| C7 | C6 | C5 | 121.9° | 119.9° |
| C3 | C4 | C5 | 121.1° | 120.1° |
| C3 | C4 | H4 | 119.5° | 120.0° |
| F | C6 | C5 | 119.6° | 120.1° |
| C6 | C5 | C4 | 118.7° | 120.0° |
| C6 | C5 | H17 | 120.6° | 119.9° |
| C5 | C4 | H4 | 119.4° | 119.9° |
| C4 | C5 | H17 | 120.7° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.4° | 109.4° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H14 | 109.4° | 109.5° |
| H13 | C12 | H14 | 109.4° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H18 | C13 | H19 | 109.4° | 109.5° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H20 | C15 | H22 | 109.5° | 109.4° |
| H21 | C15 | H22 | 109.5° | 109.5° |
| H25 | C | H26 | 109.5° | 109.5° |
| H27 | N | H28 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H15 | 120.5° | 120.0° |
| C15 | C14 | C13 | H16 | 120.5° | 120.0° |
| C15 | C14 | C13 | C9 | 141.9° | 174.4° |
| C15 | C14 | H15 | H16 | 118.4° | 120.0° |
| C15 | C14 | C13 | H18 | 97.3° | 54.4° |
| C15 | C14 | C13 | H19 | 21.1° | 65.6° |
| C14 | C15 | H20 | H21 | 120.0° | 120.0° |
| C14 | C15 | H20 | H22 | 120.0° | 120.0° |
| C14 | C15 | H21 | H22 | 120.0° | 120.0° |
| C14 | C13 | C9 | H18 | 120.8° | 120.0° |
| C14 | C13 | C9 | H19 | 120.8° | 120.0° |
| C14 | C13 | C9 | C8 | 158.5° | 66.5° |
| C14 | C13 | C9 | C10 | 76.3° | 173.5° |
| C14 | C13 | C9 | H7 | 41.0° | 53.5° |
| C13 | C14 | H15 | H16 | 118.4° | 120.0° |
| C14 | C13 | H18 | H19 | 117.5° | 120.0° |
| C13 | C14 | C15 | H20 | 180.0° | 60.0° |
| C13 | C14 | C15 | H21 | 60.0° | 60.0° |
| C13 | C14 | C15 | H22 | 60.0° | 180.0° |
| C13 | C9 | C8 | C10 | 125.1° | 120.0° |
| C13 | C9 | C8 | H7 | 117.4° | 120.0° |
| C13 | C9 | C10 | H7 | 117.2° | 120.0° |
| C13 | C9 | C8 | O1 | 54.7° | 66.6° |
| C13 | C9 | C10 | C11 | 160.2° | 65.0° |
| C13 | C9 | C8 | H5 | 174.4° | 53.4° |
| C13 | C9 | C8 | H6 | 65.1° | 173.5° |
| C13 | C9 | C10 | H8 | 79.0° | 175.0° |
| C13 | C9 | C10 | H9 | 39.4° | 55.0° |
| C9 | C13 | C14 | H15 | 21.4° | 65.6° |
| C9 | C13 | C14 | H16 | 97.6° | 54.4° |
| C9 | C13 | H18 | H19 | 117.5° | 120.1° |
| N | C | C1 | H25 | 120.6° | 120.0° |
| N | C | C1 | H26 | 120.6° | 120.0° |
| N | C | C1 | C2 | 73.7° | 180.0° |
| N | C | C1 | H1 | 46.8° | 60.0° |
| N | C | C1 | H2 | 165.9° | 60.1° |
| N | C | H25 | H26 | 118.1° | 120.0° |
| C | N | H27 | H28 | 120.0° | 124.0° |
| C8 | C9 | C10 | H7 | 117.6° | 120.0° |
| C9 | C8 | O1 | H5 | 119.7° | 120.0° |
| C9 | C8 | O1 | H6 | 119.7° | 120.0° |
| C8 | C9 | C10 | C11 | 74.6° | 175.0° |
| C9 | C8 | O1 | C7 | 170.6° | 180.0° |
| C9 | C8 | H5 | H6 | 120.7° | 120.0° |
| C8 | C9 | C10 | H8 | 46.2° | 55.0° |
| C8 | C9 | C10 | H9 | 164.5° | 65.0° |
| C8 | C9 | C13 | H18 | 37.7° | 173.5° |
| C8 | C9 | C13 | H19 | 80.6° | 53.5° |
| C10 | C9 | C8 | O1 | 70.5° | 173.4° |
| C9 | C10 | C11 | H8 | 120.8° | 120.0° |
| C9 | C10 | C11 | H9 | 120.8° | 120.0° |
| C9 | C10 | C11 | C12 | 165.7° | 180.0° |
| C10 | C9 | C8 | H5 | 49.3° | 66.6° |
| C10 | C9 | C8 | H6 | 169.8° | 53.5° |
| C9 | C10 | H8 | H9 | 117.5° | 120.0° |
| C9 | C10 | C11 | H10 | 45.2° | 60.0° |
| C9 | C10 | C11 | H11 | 73.8° | 60.0° |
| C10 | C9 | C13 | H18 | 162.9° | 53.5° |
| C10 | C9 | C13 | H19 | 44.5° | 66.5° |
| C8 | O1 | C7 | C16 | 38.0° | 0.5° |
| C8 | O1 | C7 | C6 | 144.7° | 180.0° |
| O1 | C8 | H5 | H6 | 120.7° | 120.0° |
| O1 | C8 | C9 | H7 | 172.0° | 53.5° |
| C10 | C11 | C12 | H10 | 120.5° | 120.0° |
| C10 | C11 | C12 | H11 | 120.5° | 120.0° |
| C11 | C10 | C9 | H7 | 43.0° | 55.0° |
| C11 | C10 | H8 | H9 | 117.5° | 120.0° |
| C10 | C11 | H10 | H11 | 118.4° | 120.0° |
| C10 | C11 | C12 | H12 | 180.0° | 60.0° |
| C10 | C11 | C12 | H13 | 60.0° | 180.0° |
| C10 | C11 | C12 | H14 | 60.0° | 60.0° |
| C12 | C11 | C10 | H8 | 73.5° | 60.0° |
| C12 | C11 | C10 | H9 | 44.9° | 60.0° |
| C12 | C11 | H10 | H11 | 118.5° | 120.0° |
| C11 | C12 | H12 | H13 | 120.0° | 120.1° |
| C11 | C12 | H12 | H14 | 120.0° | 120.0° |
| C11 | C12 | H13 | H14 | 120.0° | 120.0° |
| C | C1 | C2 | H1 | 120.5° | 120.0° |
| C | C1 | C2 | H2 | 120.4° | 119.9° |
| C | C1 | C2 | O | 60.3° | 65.0° |
| C | C1 | C2 | C3 | 175.3° | 175.0° |
| C | C1 | H1 | H2 | 118.7° | 120.0° |
| C | C1 | C2 | H3 | 56.6° | 55.1° |
| C1 | C | H25 | H26 | 118.1° | 120.0° |
| C1 | C | N | H27 | 180.0° | 56.1° |
| C1 | C | N | H28 | 60.0° | 180.0° |
| C1 | C2 | O | C3 | 126.3° | 120.0° |
| C1 | C2 | O | H3 | 116.1° | 120.0° |
| C1 | C2 | C3 | C16 | 49.2° | 100.0° |
| C1 | C2 | C3 | H3 | 118.7° | 120.0° |
| C1 | C2 | C3 | C4 | 133.5° | 80.0° |
| C2 | C1 | H1 | H2 | 118.6° | 120.0° |
| C1 | C2 | O | H24 | 180.0° | 59.9° |
| C2 | C1 | C | H25 | 165.7° | 60.0° |
| C2 | C1 | C | H26 | 46.9° | 60.0° |
| O1 | C7 | C16 | C6 | 177.3° | 179.5° |
| O1 | C7 | C16 | C3 | 176.4° | 179.8° |
| O1 | C7 | C6 | F | 1.3° | 0.0° |
| O1 | C7 | C6 | C5 | 177.5° | 180.0° |
| C7 | O1 | C8 | H5 | 50.9° | 60.0° |
| C7 | O1 | C8 | H6 | 69.6° | 60.0° |
| O1 | C7 | C16 | H23 | 3.6° | 0.5° |
| O | C2 | C3 | C16 | 73.8° | 140.0° |
| O | C2 | C3 | H3 | 118.3° | 120.0° |
| O | C2 | C3 | C4 | 103.4° | 40.0° |
| O | C2 | C1 | H1 | 60.2° | 175.0° |
| O | C2 | C1 | H2 | 179.2° | 54.9° |
| C7 | C16 | C3 | H23 | 180.0° | 179.2° |
| C7 | C16 | C3 | C2 | 176.2° | 179.5° |
| C7 | C16 | C3 | C4 | 1.1° | 0.5° |
| C16 | C7 | C6 | F | 178.9° | 179.5° |
| C16 | C7 | C6 | C5 | 0.1° | 0.4° |
| C16 | C3 | C2 | C4 | 177.2° | 180.0° |
| C3 | C16 | C7 | C6 | 0.9° | 0.7° |
| C16 | C3 | C4 | C5 | 0.5° | 0.0° |
| C16 | C3 | C2 | H3 | 167.9° | 20.0° |
| C16 | C3 | C4 | H4 | 179.5° | 179.7° |
| C2 | C3 | C4 | C5 | 176.8° | 180.0° |
| C3 | C2 | C1 | H1 | 64.2° | 55.0° |
| C3 | C2 | C1 | H2 | 54.9° | 65.1° |
| C2 | C3 | C4 | H4 | 3.2° | 0.3° |
| C2 | C3 | C16 | H23 | 3.8° | 0.3° |
| C3 | C2 | O | H24 | 53.7° | 60.0° |
| C7 | C6 | F | C5 | 178.9° | 179.9° |
| C7 | C6 | C5 | C4 | 0.5° | 0.0° |
| C7 | C6 | C5 | H17 | 179.5° | 179.9° |
| C6 | C7 | C16 | H23 | 179.1° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C4 | C3 | C2 | H3 | 14.9° | 160.0° |
| C3 | C4 | C5 | H17 | 179.8° | 179.7° |
| C4 | C3 | C16 | H23 | 178.9° | 179.7° |
| F | C6 | C5 | C4 | 178.3° | 180.0° |
| F | C6 | C5 | H17 | 1.6° | 0.0° |
| C6 | C5 | C4 | H17 | 180.0° | 180.0° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| H1 | C1 | C2 | H3 | 177.1° | 65.0° |
| H1 | C1 | C | H25 | 73.8° | 180.0° |
| H1 | C1 | C | H26 | 167.4° | 60.0° |
| H2 | C1 | C2 | H3 | 63.9° | 175.0° |
| H2 | C1 | C | H25 | 45.3° | 59.9° |
| H2 | C1 | C | H26 | 73.5° | 179.9° |
| H3 | C2 | O | H24 | 63.9° | 180.0° |
| H4 | C4 | C5 | H17 | 0.3° | 0.0° |
| H5 | C8 | C9 | H7 | 68.2° | 173.4° |
| H6 | C8 | C9 | H7 | 52.3° | 66.5° |
| H7 | C9 | C10 | H8 | 163.8° | 65.0° |
| H7 | C9 | C10 | H9 | 77.8° | 175.0° |
| H7 | C9 | C13 | H18 | 79.8° | 66.4° |
| H7 | C9 | C13 | H19 | 161.8° | 173.5° |
| H8 | C10 | C11 | H10 | 166.0° | 180.0° |
| H8 | C10 | C11 | H11 | 47.0° | 60.0° |
| H9 | C10 | C11 | H10 | 75.6° | 60.0° |
| H9 | C10 | C11 | H11 | 165.4° | 179.9° |
| H10 | C11 | C12 | H12 | 59.5° | 60.0° |
| H10 | C11 | C12 | H13 | 179.5° | 60.0° |
| H10 | C11 | C12 | H14 | 60.5° | 180.0° |
| H11 | C11 | C12 | H12 | 59.5° | 180.0° |
| H11 | C11 | C12 | H13 | 60.5° | 60.0° |
| H11 | C11 | C12 | H14 | 179.5° | 60.0° |
| H12 | C12 | H13 | H14 | 120.0° | 120.0° |
| H15 | C14 | C13 | H18 | 142.2° | 174.4° |
| H15 | C14 | C13 | H19 | 99.4° | 54.4° |
| H15 | C14 | C15 | H20 | 59.5° | 180.0° |
| H15 | C14 | C15 | H21 | 60.5° | 60.0° |
| H15 | C14 | C15 | H22 | 179.5° | 60.0° |
| H16 | C14 | C13 | H18 | 23.2° | 65.6° |
| H16 | C14 | C13 | H19 | 141.6° | 174.4° |
| H16 | C14 | C15 | H20 | 59.4° | 60.0° |
| H16 | C14 | C15 | H21 | 179.5° | 180.0° |
| H16 | C14 | C15 | H22 | 60.5° | 60.0° |
| H20 | C15 | H21 | H22 | 120.0° | 120.0° |
| H25 | C | N | H27 | 59.4° | 64.0° |
| H25 | C | N | H28 | 60.6° | 60.0° |
| H26 | C | N | H27 | 59.4° | 176.0° |
| H26 | C | N | H28 | 179.4° | 60.0° |
