CW9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | sing | 1.43Å | 1.44Å | |
| O | C1 | sing | 1.43Å | 1.42Å | |
| C4 | O1 | sing | 1.43Å | 1.41Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C5 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | N | sing | 1.46Å | 1.46Å | |
| C2 | N | sing | 1.47Å | 1.42Å | |
| N | C6 | sing | 1.37Å | 1.48Å | |
| N1 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C7 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | N4 | sing | 1.37Å | 1.36Å | Aromatic |
| C20 | C7 | sing | 1.51Å | 1.53Å | |
| C7 | N2 | doub | 1.31Å | 1.36Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.43Å | Aromatic |
| N4 | C8 | sing | 1.37Å | 1.29Å | Aromatic |
| N3 | C10 | doub | 1.31Å | 1.35Å | Aromatic |
| N2 | C8 | sing | 1.34Å | 1.36Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C9 | C12 | sing | 1.48Å | 1.52Å | |
| O2 | C14 | sing | 1.43Å | 1.41Å | |
| O2 | C13 | sing | 1.36Å | 1.40Å | |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C18 | sing | 1.40Å | 1.35Å | Aromatic |
| C13 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| O3 | C18 | sing | 1.36Å | 1.41Å | |
| O3 | C19 | sing | 1.43Å | 1.40Å | |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C16 | BR | sing | 1.89Å | 1.91Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 122.2° | 114.0° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H2 | 109.5° | 109.5° |
| O | C | H3 | 109.4° | 109.5° |
| O | C1 | C2 | 101.1° | 109.5° |
| O | C1 | H16 | 111.5° | 109.5° |
| O | C1 | H17 | 111.5° | 109.5° |
| O1 | C4 | C3 | 101.8° | 109.5° |
| C4 | O1 | C5 | 114.8° | 114.1° |
| O1 | C4 | H14 | 111.3° | 109.5° |
| O1 | C4 | H15 | 111.3° | 109.5° |
| C4 | C3 | N | 108.7° | 109.5° |
| C3 | C4 | H14 | 111.4° | 109.5° |
| C3 | C4 | H15 | 111.4° | 109.5° |
| C4 | C3 | H18 | 109.7° | 109.5° |
| C4 | C3 | H19 | 109.7° | 109.5° |
| O1 | C5 | H4 | 109.5° | 109.5° |
| O1 | C5 | H5 | 109.5° | 109.4° |
| O1 | C5 | H6 | 109.4° | 109.5° |
| C1 | C2 | N | 114.6° | 109.4° |
| C2 | C1 | H16 | 111.5° | 109.5° |
| C2 | C1 | H17 | 111.5° | 109.5° |
| C1 | C2 | H20 | 108.2° | 109.5° |
| C1 | C2 | H21 | 108.2° | 109.4° |
| C3 | N | C2 | 116.5° | 120.0° |
| C3 | N | C6 | 123.3° | 120.0° |
| N | C3 | H18 | 109.7° | 109.5° |
| N | C3 | H19 | 109.7° | 109.5° |
| C2 | N | C6 | 119.7° | 120.0° |
| N | C2 | H20 | 108.2° | 109.5° |
| N | C2 | H21 | 108.2° | 109.4° |
| N | C6 | N1 | 126.4° | 120.3° |
| N | C6 | N4 | 110.8° | 120.3° |
| C6 | N1 | C7 | 117.6° | 120.9° |
| N1 | C6 | N4 | 122.7° | 119.3° |
| N1 | C7 | C20 | 120.3° | 119.3° |
| N1 | C7 | N2 | 120.5° | 121.3° |
| C6 | N4 | N3 | 128.5° | 133.3° |
| C6 | N4 | C8 | 118.8° | 118.9° |
| C20 | C7 | N2 | 119.2° | 119.4° |
| C7 | C20 | H26 | 109.5° | 109.5° |
| C7 | C20 | H27 | 109.5° | 109.5° |
| C7 | C20 | H28 | 109.5° | 109.5° |
| C7 | N2 | C8 | 118.7° | 120.1° |
| N3 | N4 | C8 | 112.7° | 107.8° |
| N4 | N3 | C10 | 105.5° | 109.2° |
| N4 | C8 | N2 | 121.6° | 119.4° |
| N4 | C8 | C9 | 105.5° | 106.9° |
| N3 | C10 | C9 | 106.9° | 108.9° |
| N3 | C10 | C11 | 125.1° | 125.5° |
| N2 | C8 | C9 | 132.8° | 133.7° |
| C8 | C9 | C10 | 109.5° | 107.2° |
| C8 | C9 | C12 | 119.8° | 126.4° |
| C9 | C10 | C11 | 128.0° | 125.6° |
| C10 | C9 | C12 | 130.7° | 126.4° |
| C10 | C11 | H11 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C9 | C12 | C13 | 118.4° | 120.2° |
| C9 | C12 | C18 | 118.5° | 120.2° |
| C14 | O2 | C13 | 120.0° | 117.0° |
| O2 | C14 | H7 | 109.5° | 109.4° |
| O2 | C14 | H8 | 109.5° | 109.4° |
| O2 | C14 | H9 | 109.5° | 109.5° |
| O2 | C13 | C12 | 119.5° | 120.1° |
| O2 | C13 | C15 | 121.4° | 120.1° |
| C13 | C12 | C18 | 123.1° | 119.7° |
| C12 | C13 | C15 | 119.1° | 119.8° |
| C12 | C18 | O3 | 117.0° | 120.1° |
| C12 | C18 | C17 | 117.9° | 119.8° |
| C13 | C15 | C16 | 117.3° | 120.2° |
| C13 | C15 | H10 | 121.4° | 119.9° |
| C18 | O3 | C19 | 115.3° | 117.0° |
| O3 | C18 | C17 | 125.1° | 120.0° |
| O3 | C19 | H23 | 109.5° | 109.4° |
| O3 | C19 | H24 | 109.5° | 109.5° |
| O3 | C19 | H25 | 109.5° | 109.4° |
| C18 | C17 | C16 | 119.0° | 120.2° |
| C18 | C17 | H22 | 120.5° | 119.9° |
| C15 | C16 | C17 | 123.5° | 120.3° |
| C15 | C16 | BR | 119.3° | 119.8° |
| C16 | C15 | H10 | 121.3° | 119.9° |
| C17 | C16 | BR | 117.2° | 119.9° |
| C16 | C17 | H22 | 120.5° | 119.9° |
| H1 | C | H2 | 109.5° | 109.4° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.4° | 109.4° |
| H4 | C5 | H6 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.4° |
| H7 | C14 | H9 | 109.4° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H13 | 109.5° | 109.4° |
| H12 | C11 | H13 | 109.4° | 109.5° |
| H14 | C4 | H15 | 109.5° | 109.4° |
| H16 | C1 | H17 | 109.5° | 109.4° |
| H18 | C3 | H19 | 109.5° | 109.5° |
| H20 | C2 | H21 | 109.5° | 109.5° |
| H23 | C19 | H24 | 109.5° | 109.5° |
| H23 | C19 | H25 | 109.4° | 109.5° |
| H24 | C19 | H25 | 109.5° | 109.5° |
| H26 | C20 | H27 | 109.5° | 109.4° |
| H26 | C20 | H28 | 109.5° | 109.5° |
| H27 | C20 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 24.1° | 180.0° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C | H2 | H3 | 120.0° | 120.0° |
| C | O | C1 | H16 | 142.7° | 59.9° |
| C | O | C1 | H17 | 94.5° | 60.0° |
| O | C1 | C2 | H16 | 118.6° | 120.0° |
| O | C1 | C2 | H17 | 118.6° | 120.1° |
| O | C1 | C2 | N | 153.5° | 65.0° |
| C1 | O | C | H1 | 180.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 180.0° |
| O | C1 | H16 | H17 | 123.9° | 120.0° |
| O | C1 | C2 | H20 | 85.7° | 175.0° |
| O | C1 | C2 | H21 | 32.7° | 54.9° |
| O1 | C4 | C3 | H14 | 118.7° | 120.0° |
| O1 | C4 | C3 | H15 | 118.7° | 120.1° |
| O1 | C4 | C3 | N | 122.4° | 65.0° |
| C4 | O1 | C5 | H4 | 180.0° | 60.0° |
| C4 | O1 | C5 | H5 | 60.0° | 60.0° |
| C4 | O1 | C5 | H6 | 60.0° | 180.0° |
| O1 | C4 | H14 | H15 | 123.6° | 120.0° |
| O1 | C4 | C3 | H18 | 117.7° | 175.0° |
| O1 | C4 | C3 | H19 | 2.5° | 55.0° |
| C3 | C4 | O1 | C5 | 65.7° | 180.0° |
| C4 | C3 | N | H18 | 119.9° | 120.0° |
| C4 | C3 | N | H19 | 119.9° | 120.0° |
| C4 | C3 | N | C2 | 103.9° | 90.0° |
| C4 | C3 | N | C6 | 84.5° | 90.0° |
| C3 | C4 | H14 | H15 | 123.6° | 120.0° |
| C4 | C3 | H18 | H19 | 120.4° | 120.0° |
| O1 | C5 | H4 | H5 | 120.0° | 119.9° |
| O1 | C5 | H4 | H6 | 120.0° | 120.1° |
| O1 | C5 | H5 | H6 | 120.0° | 120.0° |
| C5 | O1 | C4 | H14 | 175.5° | 60.0° |
| C5 | O1 | C4 | H15 | 53.0° | 59.9° |
| C1 | C2 | N | C3 | 117.8° | 90.0° |
| C1 | C2 | N | H20 | 120.8° | 120.1° |
| C1 | C2 | N | H21 | 120.8° | 119.9° |
| C1 | C2 | N | C6 | 70.2° | 90.0° |
| C2 | C1 | H16 | H17 | 123.9° | 120.0° |
| C1 | C2 | H20 | H21 | 117.6° | 120.0° |
| C3 | N | C2 | C6 | 171.9° | 180.0° |
| C3 | N | C6 | N1 | 114.4° | 0.0° |
| C3 | N | C6 | N4 | 67.5° | 180.0° |
| N | C3 | C4 | H14 | 3.7° | 174.9° |
| N | C3 | C4 | H15 | 118.8° | 55.1° |
| N | C3 | H18 | H19 | 120.3° | 120.0° |
| C3 | N | C2 | H20 | 121.4° | 150.0° |
| C3 | N | C2 | H21 | 2.9° | 30.0° |
| C2 | N | C6 | N1 | 74.2° | 180.0° |
| C2 | N | C6 | N4 | 103.9° | 0.0° |
| N | C2 | C1 | H16 | 34.9° | 175.0° |
| N | C2 | C1 | H17 | 87.9° | 55.1° |
| C2 | N | C3 | H18 | 16.0° | 150.0° |
| C2 | N | C3 | H19 | 136.2° | 30.0° |
| N | C2 | H20 | H21 | 117.7° | 120.0° |
| N | C6 | N1 | N4 | 177.8° | 180.0° |
| N | C6 | N1 | C7 | 179.0° | 180.0° |
| N | C6 | N4 | N3 | 0.7° | 0.0° |
| N | C6 | N4 | C8 | 179.1° | 180.0° |
| C6 | N | C3 | H18 | 155.6° | 30.0° |
| C6 | N | C3 | H19 | 35.4° | 150.0° |
| C6 | N | C2 | H20 | 50.5° | 30.0° |
| C6 | N | C2 | H21 | 169.0° | 150.0° |
| C6 | N1 | C7 | C20 | 179.9° | 179.7° |
| C6 | N1 | C7 | N2 | 0.5° | 0.0° |
| N1 | C6 | N4 | N3 | 178.9° | 180.0° |
| N1 | C6 | N4 | C8 | 2.8° | 0.0° |
| C7 | N1 | C6 | N4 | 1.2° | 0.0° |
| N1 | C7 | C20 | N2 | 179.4° | 179.8° |
| N1 | C7 | N2 | C8 | 0.6° | 0.0° |
| N1 | C7 | C20 | H26 | 0.0° | 179.7° |
| N1 | C7 | C20 | H27 | 120.0° | 59.8° |
| N1 | C7 | C20 | H28 | 120.0° | 60.3° |
| C6 | N4 | N3 | C8 | 178.5° | 179.9° |
| C6 | N4 | N3 | C10 | 179.2° | 179.9° |
| C6 | N4 | C8 | N2 | 2.6° | 0.0° |
| C6 | N4 | C8 | C9 | 179.0° | 179.9° |
| C20 | C7 | N2 | C8 | 180.0° | 179.7° |
| C7 | C20 | H26 | H27 | 120.0° | 120.0° |
| C7 | C20 | H26 | H28 | 120.0° | 120.0° |
| C7 | C20 | H27 | H28 | 120.0° | 120.0° |
| C7 | N2 | C8 | N4 | 1.0° | 0.0° |
| C7 | N2 | C8 | C9 | 178.9° | 180.0° |
| N2 | C7 | C20 | H26 | 179.4° | 0.0° |
| N2 | C7 | C20 | H27 | 60.6° | 120.0° |
| N2 | C7 | C20 | H28 | 59.4° | 120.0° |
| N3 | N4 | C8 | N2 | 178.8° | 180.0° |
| N3 | N4 | C8 | C9 | 0.4° | 0.0° |
| N4 | N3 | C10 | C9 | 0.7° | 0.0° |
| N4 | N3 | C10 | C11 | 179.8° | 180.0° |
| C8 | N4 | N3 | C10 | 0.7° | 0.0° |
| N4 | C8 | N2 | C9 | 177.8° | 180.0° |
| N4 | C8 | C9 | C10 | 0.1° | 0.0° |
| N4 | C8 | C9 | C12 | 179.5° | 180.0° |
| N3 | C10 | C9 | C8 | 0.5° | 0.0° |
| N3 | C10 | C9 | C11 | 179.0° | 180.0° |
| N3 | C10 | C9 | C12 | 179.0° | 180.0° |
| N3 | C10 | C11 | H11 | 0.0° | 90.1° |
| N3 | C10 | C11 | H12 | 120.0° | 30.0° |
| N3 | C10 | C11 | H13 | 120.0° | 150.0° |
| N2 | C8 | C9 | C10 | 178.0° | 180.0° |
| N2 | C8 | C9 | C12 | 2.4° | 0.0° |
| C8 | C9 | C10 | C12 | 179.5° | 180.0° |
| C8 | C9 | C10 | C11 | 179.6° | 180.0° |
| C8 | C9 | C12 | C13 | 68.9° | 90.0° |
| C8 | C9 | C12 | C18 | 110.2° | 89.9° |
| C10 | C9 | C12 | C13 | 110.6° | 90.0° |
| C10 | C9 | C12 | C18 | 70.3° | 90.1° |
| C9 | C10 | C11 | H11 | 178.9° | 89.9° |
| C9 | C10 | C11 | H12 | 58.9° | 150.0° |
| C9 | C10 | C11 | H13 | 61.1° | 30.0° |
| C11 | C10 | C9 | C12 | 0.0° | 0.0° |
| C10 | C11 | H11 | H12 | 120.0° | 120.1° |
| C10 | C11 | H11 | H13 | 120.0° | 120.0° |
| C10 | C11 | H12 | H13 | 120.0° | 120.0° |
| C9 | C12 | C13 | O2 | 0.8° | 0.1° |
| C9 | C12 | C13 | C18 | 179.1° | 179.9° |
| C9 | C12 | C13 | C15 | 179.2° | 180.0° |
| C9 | C12 | C18 | O3 | 1.4° | 0.1° |
| C9 | C12 | C18 | C17 | 179.3° | 179.7° |
| C14 | O2 | C13 | C12 | 153.0° | 180.0° |
| C14 | O2 | C13 | C15 | 27.0° | 0.0° |
| O2 | C14 | H7 | H8 | 120.0° | 119.9° |
| O2 | C14 | H7 | H9 | 120.0° | 120.0° |
| O2 | C14 | H8 | H9 | 120.0° | 120.0° |
| O2 | C13 | C12 | C15 | 180.0° | 180.0° |
| O2 | C13 | C12 | C18 | 179.9° | 180.0° |
| O2 | C13 | C15 | C16 | 179.6° | 180.0° |
| C13 | O2 | C14 | H7 | 180.0° | 60.0° |
| C13 | O2 | C14 | H8 | 60.0° | 60.0° |
| C13 | O2 | C14 | H9 | 60.0° | 180.0° |
| O2 | C13 | C15 | H10 | 0.4° | 0.3° |
| C13 | C12 | C18 | O3 | 179.5° | 180.0° |
| C13 | C12 | C18 | C17 | 0.2° | 0.2° |
| C12 | C13 | C15 | C16 | 0.4° | 0.1° |
| C12 | C13 | C15 | H10 | 179.6° | 179.7° |
| C18 | C12 | C13 | C15 | 0.1° | 0.1° |
| C12 | C18 | O3 | C17 | 179.2° | 179.8° |
| C12 | C18 | O3 | C19 | 154.1° | 180.0° |
| C12 | C18 | C17 | C16 | 0.2° | 0.4° |
| C12 | C18 | C17 | H22 | 179.8° | 180.0° |
| C13 | C15 | C16 | H10 | 180.0° | 179.8° |
| C13 | C15 | C16 | C17 | 0.9° | 0.2° |
| C13 | C15 | C16 | BR | 178.9° | 179.8° |
| O3 | C18 | C17 | C16 | 179.0° | 179.8° |
| O3 | C18 | C17 | H22 | 1.0° | 0.2° |
| C18 | O3 | C19 | H23 | 180.0° | 180.0° |
| C18 | O3 | C19 | H24 | 60.0° | 60.0° |
| C18 | O3 | C19 | H25 | 60.0° | 60.0° |
| C19 | O3 | C18 | C17 | 26.7° | 0.2° |
| O3 | C19 | H23 | H24 | 120.0° | 120.0° |
| O3 | C19 | H23 | H25 | 120.0° | 119.9° |
| O3 | C19 | H24 | H25 | 120.0° | 120.0° |
| C18 | C17 | C16 | C15 | 0.8° | 0.4° |
| C18 | C17 | C16 | H22 | 180.0° | 179.5° |
| C18 | C17 | C16 | BR | 179.0° | 179.5° |
| C15 | C16 | C17 | BR | 179.8° | 179.9° |
| C15 | C16 | C17 | H22 | 179.2° | 180.0° |
| C17 | C16 | C15 | H10 | 179.1° | 179.9° |
| BR | C16 | C15 | H10 | 1.0° | 0.0° |
| BR | C16 | C17 | H22 | 1.0° | 0.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | C5 | H5 | H6 | 120.0° | 120.0° |
| H7 | C14 | H8 | H9 | 120.0° | 120.1° |
| H11 | C11 | H12 | H13 | 120.0° | 119.9° |
| H14 | C4 | C3 | H18 | 123.6° | 55.0° |
| H14 | C4 | C3 | H19 | 116.2° | 65.1° |
| H15 | C4 | C3 | H18 | 1.1° | 64.9° |
| H15 | C4 | C3 | H19 | 121.3° | 175.1° |
| H16 | C1 | C2 | H20 | 155.6° | 55.0° |
| H16 | C1 | C2 | H21 | 85.9° | 65.1° |
| H17 | C1 | C2 | H20 | 32.9° | 64.9° |
| H17 | C1 | C2 | H21 | 151.3° | 175.0° |
| H23 | C19 | H24 | H25 | 120.0° | 120.1° |
| H26 | C20 | H27 | H28 | 120.0° | 120.0° |
