W5X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C08 | sing | 1.54Å | 1.33Å | |
| C11 | N04 | sing | 1.49Å | 1.56Å | |
| C14 | N04 | sing | 1.47Å | 1.13Å | |
| C08 | C09 | sing | 1.54Å | 1.50Å | |
| C08 | C10 | sing | 1.53Å | 1.49Å | |
| N04 | C12 | sing | 1.49Å | 1.28Å | |
| C12 | C09 | sing | 1.54Å | 1.54Å | |
| C09 | C10 | sing | 1.53Å | 1.49Å | |
| C10 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N05 | sing | 1.47Å | 1.47Å | |
| F02 | C25 | sing | 1.35Å | 1.36Å | |
| C25 | C23 | doub | 1.38Å | 1.53Å | Aromatic |
| C25 | C22 | sing | 1.39Å | 1.53Å | Aromatic |
| C23 | C20 | sing | 1.38Å | 1.52Å | Aromatic |
| CL01 | C22 | sing | 1.74Å | 1.78Å | |
| C22 | C19 | doub | 1.38Å | 1.49Å | Aromatic |
| N05 | C15 | sing | 1.47Å | 1.44Å | |
| N05 | C16 | sing | 1.35Å | 1.46Å | |
| C20 | C17 | doub | 1.38Å | 1.52Å | Aromatic |
| C19 | C17 | sing | 1.38Å | 1.49Å | Aromatic |
| C17 | C15 | sing | 1.51Å | 1.53Å | |
| C26 | N07 | sing | 1.47Å | 1.44Å | |
| N07 | C21 | sing | 1.35Å | 1.30Å | Aromatic |
| N07 | C24 | sing | 1.36Å | 1.33Å | Aromatic |
| C21 | C18 | doub | 1.36Å | 1.35Å | Aromatic |
| C18 | C16 | sing | 1.47Å | 1.52Å | |
| C18 | N06 | sing | 1.36Å | 1.29Å | Aromatic |
| C24 | N06 | doub | 1.30Å | 1.33Å | Aromatic |
| C16 | O03 | doub | 1.22Å | 1.17Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | 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 | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C24 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C11 | N04 | 105.7° | 104.6° |
| C11 | C08 | C09 | 104.4° | 105.1° |
| C11 | C08 | C10 | 149.3° | 118.1° |
| C08 | C11 | H1 | 110.4° | 110.4° |
| C08 | C11 | H2 | 110.4° | 110.4° |
| C11 | C08 | H10 | 105.6° | 117.6° |
| C11 | N04 | C14 | 107.1° | 111.0° |
| C11 | N04 | C12 | 106.2° | 104.2° |
| N04 | C11 | H1 | 110.4° | 110.4° |
| N04 | C11 | H2 | 110.4° | 110.4° |
| C14 | N04 | C12 | 107.4° | 111.0° |
| N04 | C14 | H7 | 109.5° | 109.5° |
| N04 | C14 | H8 | 109.4° | 109.4° |
| N04 | C14 | H9 | 109.4° | 109.5° |
| C09 | C08 | C10 | 59.8° | 59.7° |
| C08 | C09 | C12 | 106.0° | 105.0° |
| C08 | C09 | C10 | 59.9° | 59.7° |
| C09 | C08 | H10 | 103.9° | 121.7° |
| C08 | C09 | H11 | 110.2° | 121.9° |
| C08 | C10 | C09 | 60.3° | 60.6° |
| C08 | C10 | C13 | 117.3° | 117.4° |
| C10 | C08 | H10 | 103.9° | 120.2° |
| C08 | C10 | H12 | 116.0° | 117.4° |
| N04 | C12 | C09 | 104.9° | 104.6° |
| N04 | C12 | H3 | 110.6° | 110.4° |
| N04 | C12 | H4 | 110.6° | 110.5° |
| C12 | C09 | C10 | 140.1° | 118.1° |
| C09 | C12 | H3 | 110.6° | 110.4° |
| C09 | C12 | H4 | 110.6° | 110.5° |
| C12 | C09 | H11 | 109.6° | 117.6° |
| C09 | C10 | C13 | 121.0° | 117.5° |
| C10 | C09 | H11 | 110.2° | 120.3° |
| C09 | C10 | H12 | 116.0° | 117.5° |
| C10 | C13 | N05 | 110.3° | 109.5° |
| C10 | C13 | H5 | 109.3° | 109.5° |
| C10 | C13 | H6 | 109.2° | 109.5° |
| C13 | C10 | H12 | 115.2° | 115.5° |
| C13 | N05 | C15 | 119.5° | 120.0° |
| C13 | N05 | C16 | 128.5° | 120.0° |
| N05 | C13 | H5 | 109.3° | 109.4° |
| N05 | C13 | H6 | 109.3° | 109.5° |
| F02 | C25 | C23 | 119.2° | 120.1° |
| F02 | C25 | C22 | 120.6° | 120.0° |
| C23 | C25 | C22 | 120.3° | 119.9° |
| C25 | C23 | C20 | 118.0° | 120.0° |
| C25 | C23 | H18 | 121.0° | 120.0° |
| C25 | C22 | CL01 | 126.1° | 120.0° |
| C25 | C22 | C19 | 120.5° | 120.0° |
| C23 | C20 | C17 | 120.2° | 120.0° |
| C23 | C20 | H16 | 119.9° | 120.0° |
| C20 | C23 | H18 | 121.0° | 120.0° |
| CL01 | C22 | C19 | 113.4° | 120.1° |
| C22 | C19 | C17 | 119.8° | 120.0° |
| C22 | C19 | H15 | 120.1° | 120.0° |
| C15 | N05 | C16 | 111.9° | 120.0° |
| N05 | C15 | C17 | 114.8° | 109.5° |
| N05 | C15 | H13 | 108.1° | 109.4° |
| N05 | C15 | H14 | 108.1° | 109.5° |
| N05 | C16 | C18 | 128.2° | 120.0° |
| N05 | C16 | O03 | 116.6° | 120.0° |
| C20 | C17 | C19 | 121.2° | 120.0° |
| C20 | C17 | C15 | 126.6° | 120.0° |
| C17 | C20 | H16 | 119.9° | 119.9° |
| C19 | C17 | C15 | 112.2° | 120.0° |
| C17 | C19 | H15 | 120.1° | 120.0° |
| C17 | C15 | H13 | 108.1° | 109.5° |
| C17 | C15 | H14 | 108.1° | 109.5° |
| C26 | N07 | C21 | 127.4° | 126.1° |
| C26 | N07 | C24 | 123.7° | 126.1° |
| N07 | C26 | H20 | 109.5° | 109.5° |
| N07 | C26 | H21 | 109.5° | 109.5° |
| N07 | C26 | H22 | 109.5° | 109.5° |
| C21 | N07 | C24 | 108.9° | 107.7° |
| N07 | C21 | C18 | 106.4° | 106.8° |
| N07 | C21 | H17 | 126.8° | 126.6° |
| N07 | C24 | N06 | 108.0° | 109.0° |
| N07 | C24 | H19 | 126.0° | 125.5° |
| C21 | C18 | C16 | 126.2° | 126.2° |
| C21 | C18 | N06 | 109.5° | 107.6° |
| C18 | C21 | H17 | 126.8° | 126.6° |
| C16 | C18 | N06 | 124.2° | 126.2° |
| C18 | C16 | O03 | 115.2° | 120.0° |
| C18 | N06 | C24 | 107.2° | 108.8° |
| N06 | C24 | H19 | 126.0° | 125.5° |
| H1 | C11 | H2 | 109.5° | 110.5° |
| H3 | C12 | H4 | 109.5° | 110.3° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H7 | C14 | H8 | 109.5° | 109.4° |
| H7 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H20 | C26 | H21 | 109.5° | 109.5° |
| H20 | C26 | H22 | 109.5° | 109.5° |
| H21 | C26 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C11 | N04 | H1 | 119.4° | 118.8° |
| C08 | C11 | N04 | H2 | 119.4° | 118.7° |
| C08 | C11 | N04 | C14 | 153.1° | 80.1° |
| C11 | C08 | C09 | C10 | 151.3° | 114.1° |
| C11 | C08 | C09 | H10 | 110.5° | 137.0° |
| C11 | C08 | C10 | H10 | 163.6° | 157.0° |
| C08 | C11 | N04 | C12 | 38.5° | 39.5° |
| C11 | C08 | C09 | C12 | 12.2° | 0.0° |
| C11 | C08 | C10 | C13 | 46.5° | 16.0° |
| C08 | C11 | H1 | H2 | 121.7° | 122.4° |
| C11 | C08 | C09 | H11 | 106.4° | 137.0° |
| C11 | C08 | C10 | H12 | 171.9° | 160.7° |
| C11 | N04 | C14 | C12 | 113.8° | 115.4° |
| N04 | C11 | C08 | C09 | 28.0° | 23.8° |
| N04 | C11 | C08 | C10 | 26.2° | 87.2° |
| C11 | N04 | C12 | C09 | 28.3° | 39.5° |
| N04 | C11 | H1 | H2 | 121.7° | 122.4° |
| C11 | N04 | C12 | H3 | 147.6° | 158.3° |
| C11 | N04 | C12 | H4 | 91.0° | 79.4° |
| C11 | N04 | C14 | H7 | 180.0° | 60.0° |
| C11 | N04 | C14 | H8 | 60.0° | 180.0° |
| C11 | N04 | C14 | H9 | 60.0° | 60.0° |
| N04 | C11 | C08 | H10 | 137.2° | 115.2° |
| C14 | N04 | C12 | C09 | 142.7° | 80.0° |
| C14 | N04 | C11 | H1 | 87.5° | 161.2° |
| C14 | N04 | C11 | H2 | 33.7° | 38.7° |
| C14 | N04 | C12 | H3 | 98.1° | 38.8° |
| C14 | N04 | C12 | H4 | 23.4° | 161.1° |
| N04 | C14 | H7 | H8 | 120.0° | 120.0° |
| N04 | C14 | H7 | H9 | 120.0° | 120.0° |
| N04 | C14 | H8 | H9 | 120.0° | 120.0° |
| C09 | C08 | C10 | H10 | 98.1° | 111.3° |
| C08 | C09 | C12 | N04 | 12.2° | 23.9° |
| C08 | C09 | C12 | C10 | 62.0° | 63.4° |
| C08 | C09 | C12 | H11 | 118.9° | 139.2° |
| C08 | C09 | C10 | H11 | 102.2° | 111.5° |
| C09 | C08 | C10 | C13 | 111.9° | 107.7° |
| C09 | C08 | C11 | H1 | 147.5° | 95.0° |
| C09 | C08 | C11 | H2 | 91.4° | 142.6° |
| C08 | C09 | C12 | H3 | 131.4° | 142.6° |
| C08 | C09 | C12 | H4 | 107.1° | 95.0° |
| C09 | C08 | C10 | H12 | 106.4° | 107.7° |
| C08 | C10 | C13 | H12 | 141.9° | 145.3° |
| C08 | C10 | C13 | N05 | 137.2° | 174.1° |
| C10 | C08 | C11 | H1 | 93.2° | 31.6° |
| C10 | C08 | C11 | H2 | 145.7° | 154.1° |
| C08 | C10 | C13 | H5 | 102.7° | 54.1° |
| C08 | C10 | C13 | H6 | 17.1° | 65.8° |
| N04 | C12 | C09 | H3 | 119.2° | 118.7° |
| N04 | C12 | C09 | H4 | 119.3° | 118.9° |
| N04 | C12 | C09 | C10 | 49.8° | 87.3° |
| C12 | N04 | C11 | H1 | 157.9° | 79.3° |
| C12 | N04 | C11 | H2 | 80.9° | 158.2° |
| N04 | C12 | H3 | H4 | 122.1° | 122.4° |
| C12 | N04 | C14 | H7 | 66.2° | 55.3° |
| C12 | N04 | C14 | H8 | 173.8° | 64.6° |
| C12 | N04 | C14 | H9 | 53.8° | 175.4° |
| N04 | C12 | C09 | H11 | 131.1° | 115.3° |
| C12 | C09 | C10 | H11 | 179.1° | 156.8° |
| C12 | C09 | C10 | C13 | 27.1° | 15.9° |
| C09 | C12 | H3 | H4 | 122.2° | 122.4° |
| C12 | C09 | C08 | H10 | 122.6° | 137.0° |
| C12 | C09 | C10 | H12 | 174.9° | 160.7° |
| C09 | C10 | C13 | H12 | 148.0° | 145.4° |
| C09 | C10 | C13 | N05 | 67.2° | 116.7° |
| C10 | C09 | C12 | H3 | 69.4° | 154.0° |
| C10 | C09 | C12 | H4 | 169.1° | 31.7° |
| C09 | C10 | C13 | H5 | 172.7° | 123.4° |
| C09 | C10 | C13 | H6 | 53.0° | 3.4° |
| C10 | C13 | N05 | H5 | 120.1° | 120.0° |
| C10 | C13 | N05 | H6 | 120.1° | 120.1° |
| C10 | C13 | N05 | C15 | 114.1° | 95.9° |
| C10 | C13 | N05 | C16 | 63.8° | 84.1° |
| C10 | C13 | H5 | H6 | 119.6° | 120.1° |
| C13 | C10 | C08 | H10 | 150.0° | 141.0° |
| C13 | C10 | C09 | H11 | 152.0° | 140.9° |
| C13 | N05 | C15 | C16 | 178.2° | 179.9° |
| C13 | N05 | C15 | C17 | 55.5° | 89.9° |
| C13 | N05 | C16 | C18 | 1.6° | 5.3° |
| C13 | N05 | C16 | O03 | 179.5° | 174.6° |
| N05 | C13 | H5 | H6 | 119.6° | 119.9° |
| N05 | C13 | C10 | H12 | 80.8° | 28.8° |
| C13 | N05 | C15 | H13 | 65.3° | 30.0° |
| C13 | N05 | C15 | H14 | 176.2° | 150.0° |
| F02 | C25 | C23 | C22 | 179.7° | 179.7° |
| F02 | C25 | C23 | C20 | 179.6° | 180.0° |
| F02 | C25 | C22 | CL01 | 0.7° | 0.1° |
| F02 | C25 | C22 | C19 | 179.9° | 180.0° |
| F02 | C25 | C23 | H18 | 0.4° | 0.0° |
| C25 | C23 | C20 | H18 | 180.0° | 180.0° |
| C23 | C25 | C22 | CL01 | 179.6° | 179.7° |
| C23 | C25 | C22 | C19 | 0.4° | 0.3° |
| C25 | C23 | C20 | C17 | 0.8° | 0.1° |
| C25 | C23 | C20 | H16 | 179.2° | 179.9° |
| C22 | C25 | C23 | C20 | 0.1° | 0.3° |
| C25 | C22 | CL01 | C19 | 179.2° | 179.9° |
| C25 | C22 | C19 | C17 | 0.2° | 0.0° |
| C25 | C22 | C19 | H15 | 179.8° | 180.0° |
| C22 | C25 | C23 | H18 | 179.9° | 179.7° |
| C23 | C20 | C17 | H16 | 180.0° | 180.0° |
| C23 | C20 | C17 | C19 | 1.0° | 0.2° |
| C23 | C20 | C17 | C15 | 178.9° | 180.0° |
| CL01 | C22 | C19 | C17 | 179.5° | 180.0° |
| CL01 | C22 | C19 | H15 | 0.5° | 0.0° |
| C22 | C19 | C17 | C20 | 0.5° | 0.2° |
| C22 | C19 | C17 | H15 | 180.0° | 180.0° |
| C22 | C19 | C17 | C15 | 178.7° | 180.0° |
| N05 | C15 | C17 | C20 | 30.0° | 90.2° |
| N05 | C15 | C17 | C19 | 151.9° | 90.0° |
| N05 | C15 | C17 | H13 | 120.8° | 119.9° |
| N05 | C15 | C17 | H14 | 120.8° | 120.0° |
| C15 | N05 | C16 | C18 | 179.7° | 174.7° |
| C15 | N05 | C16 | O03 | 1.5° | 5.4° |
| C15 | N05 | C13 | H5 | 125.8° | 144.1° |
| C15 | N05 | C13 | H6 | 6.0° | 24.2° |
| N05 | C15 | H13 | H14 | 117.6° | 120.0° |
| C16 | N05 | C15 | C17 | 126.3° | 90.0° |
| N05 | C16 | C18 | C21 | 94.4° | 175.0° |
| N05 | C16 | C18 | O03 | 178.9° | 179.9° |
| N05 | C16 | C18 | N06 | 90.1° | 4.6° |
| C16 | N05 | C13 | H5 | 56.3° | 35.9° |
| C16 | N05 | C13 | H6 | 176.1° | 155.8° |
| C16 | N05 | C15 | H13 | 112.9° | 150.0° |
| C16 | N05 | C15 | H14 | 5.5° | 30.0° |
| C20 | C17 | C19 | C15 | 178.2° | 179.8° |
| C20 | C17 | C15 | H13 | 150.8° | 29.7° |
| C20 | C17 | C15 | H14 | 90.8° | 149.7° |
| C20 | C17 | C19 | H15 | 179.5° | 179.8° |
| C17 | C20 | C23 | H18 | 179.2° | 179.9° |
| C19 | C17 | C15 | H13 | 31.2° | 150.1° |
| C19 | C17 | C15 | H14 | 87.3° | 30.0° |
| C19 | C17 | C20 | H16 | 179.0° | 179.8° |
| C17 | C15 | H13 | H14 | 117.5° | 120.0° |
| C15 | C17 | C19 | H15 | 1.3° | 0.0° |
| C15 | C17 | C20 | H16 | 1.1° | 0.0° |
| C26 | N07 | C21 | C24 | 179.9° | 179.9° |
| C26 | N07 | C21 | C18 | 178.9° | 180.0° |
| C26 | N07 | C24 | N06 | 179.9° | 179.9° |
| C26 | N07 | C21 | H17 | 1.1° | 0.1° |
| C26 | N07 | C24 | H19 | 0.1° | 0.1° |
| N07 | C26 | H20 | H21 | 120.0° | 120.1° |
| N07 | C26 | H20 | H22 | 120.0° | 120.0° |
| N07 | C26 | H21 | H22 | 120.0° | 120.0° |
| N07 | C21 | C18 | H17 | 180.0° | 179.9° |
| N07 | C21 | C18 | C16 | 177.8° | 179.9° |
| N07 | C21 | C18 | N06 | 1.7° | 0.3° |
| C21 | N07 | C24 | N06 | 0.2° | 0.0° |
| C21 | N07 | C24 | H19 | 179.8° | 179.8° |
| C21 | N07 | C26 | H20 | 180.0° | 90.0° |
| C21 | N07 | C26 | H21 | 60.0° | 150.0° |
| C21 | N07 | C26 | H22 | 60.0° | 30.0° |
| C24 | N07 | C21 | C18 | 1.2° | 0.2° |
| N07 | C24 | N06 | C18 | 0.9° | 0.2° |
| N07 | C24 | N06 | H19 | 180.0° | 179.8° |
| C24 | N07 | C21 | H17 | 178.8° | 180.0° |
| C24 | N07 | C26 | H20 | 0.1° | 89.9° |
| C24 | N07 | C26 | H21 | 119.9° | 30.1° |
| C24 | N07 | C26 | H22 | 120.1° | 150.1° |
| C21 | C18 | C16 | N06 | 175.5° | 179.6° |
| C21 | C18 | N06 | C24 | 1.6° | 0.3° |
| C21 | C18 | C16 | O03 | 86.7° | 5.1° |
| C16 | C18 | N06 | C24 | 177.7° | 180.0° |
| C16 | C18 | C21 | H17 | 2.2° | 0.2° |
| N06 | C18 | C16 | O03 | 88.8° | 175.3° |
| N06 | C18 | C21 | H17 | 178.2° | 179.8° |
| C18 | N06 | C24 | H19 | 179.1° | 180.0° |
| H1 | C11 | C08 | H10 | 103.4° | 126.0° |
| H2 | C11 | C08 | H10 | 17.8° | 3.5° |
| H3 | C12 | C09 | H11 | 109.7° | 3.4° |
| H4 | C12 | C09 | H11 | 11.8° | 125.8° |
| H5 | C13 | C10 | H12 | 39.3° | 91.2° |
| H6 | C13 | C10 | H12 | 159.0° | 148.8° |
| H7 | C14 | H8 | H9 | 120.0° | 120.0° |
| H10 | C08 | C09 | H11 | 4.1° | 0.0° |
| H10 | C08 | C10 | H12 | 8.3° | 3.7° |
| H11 | C09 | C10 | H12 | 4.2° | 3.9° |
| H16 | C20 | C23 | H18 | 0.8° | 0.1° |
| H20 | C26 | H21 | H22 | 120.0° | 120.0° |
