A1A6D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F25 | C24 | sing | 1.40Å | 1.37Å | |
| F26 | C24 | sing | 1.40Å | 1.37Å | |
| C24 | F27 | sing | 1.40Å | 1.37Å | |
| C24 | C20 | sing | 1.51Å | 1.54Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| CL22 | C21 | sing | 1.74Å | 1.79Å | |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | N02 | sing | 1.46Å | 1.47Å | |
| C21 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| N03 | N02 | sing | 1.29Å | 1.36Å | Aromatic |
| N03 | C04 | doub | 1.31Å | 1.36Å | Aromatic |
| N02 | C11 | sing | 1.35Å | 1.34Å | Aromatic |
| C23 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.51Å | 1.54Å | |
| O06 | C05 | doub | 1.22Å | 1.19Å | |
| C04 | C05 | sing | 1.47Å | 1.54Å | |
| C04 | C10 | sing | 1.47Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C11 | C10 | doub | 1.37Å | 1.44Å | Aromatic |
| C05 | N07 | sing | 1.35Å | 1.46Å | |
| C12 | N13 | sing | 1.47Å | 1.47Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C10 | C09 | sing | 1.46Å | 1.54Å | |
| N07 | C28 | sing | 1.47Å | 1.46Å | |
| N07 | N08 | sing | 1.39Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C28 | C30 | sing | 1.53Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C09 | N08 | doub | 1.30Å | 1.46Å | |
| C30 | C29 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N13 | H1 | sing | 1.01Å | 1.00Å | |
| N13 | H131 | sing | 1.01Å | 1.00Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F25 | C24 | F26 | 109.8° | 109.4° |
| F25 | C24 | F27 | 109.5° | 109.5° |
| F25 | C24 | C20 | 109.7° | 109.5° |
| F26 | C24 | F27 | 109.4° | 109.5° |
| F26 | C24 | C20 | 109.5° | 109.5° |
| F27 | C24 | C20 | 109.0° | 109.5° |
| C24 | C20 | C19 | 119.9° | 120.0° |
| C24 | C20 | C21 | 120.1° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C20 | C19 | C18 | 120.0° | 120.0° |
| C20 | C19 | H191 | 120.0° | 120.0° |
| C20 | C21 | CL22 | 119.9° | 120.0° |
| C20 | C21 | C23 | 119.9° | 120.0° |
| CL22 | C21 | C23 | 120.1° | 120.0° |
| C19 | C18 | C17 | 120.1° | 120.0° |
| C19 | C18 | H181 | 120.0° | 120.0° |
| C18 | C19 | H191 | 120.0° | 120.0° |
| C01 | N02 | N03 | 123.8° | 124.1° |
| C01 | N02 | C11 | 127.1° | 124.0° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| C21 | C23 | C17 | 120.1° | 120.0° |
| C21 | C23 | H231 | 120.0° | 120.0° |
| C18 | C17 | C23 | 119.9° | 120.0° |
| C18 | C17 | C12 | 119.8° | 120.0° |
| C17 | C18 | H181 | 120.0° | 120.0° |
| N02 | N03 | C04 | 109.2° | 110.8° |
| N03 | N02 | C11 | 109.2° | 111.9° |
| N03 | C04 | C05 | 131.3° | 136.7° |
| N03 | C04 | C10 | 108.0° | 106.0° |
| N02 | C11 | C12 | 125.2° | 126.6° |
| N02 | C11 | C10 | 107.1° | 106.8° |
| C23 | C17 | C12 | 120.3° | 120.0° |
| C17 | C23 | H231 | 120.0° | 120.0° |
| C17 | C12 | C11 | 111.5° | 109.5° |
| C17 | C12 | N13 | 109.9° | 109.5° |
| C17 | C12 | C14 | 105.0° | 109.5° |
| O06 | C05 | C04 | 120.0° | 120.7° |
| O06 | C05 | N07 | 120.0° | 120.6° |
| C05 | C04 | C10 | 120.7° | 117.3° |
| C04 | C05 | N07 | 119.9° | 118.7° |
| C04 | C10 | C11 | 106.5° | 104.6° |
| C04 | C10 | C09 | 118.9° | 118.2° |
| C12 | C11 | C10 | 127.7° | 126.6° |
| C11 | C12 | N13 | 105.9° | 109.4° |
| C11 | C12 | C14 | 112.4° | 109.4° |
| C11 | C10 | C09 | 134.6° | 137.3° |
| C05 | N07 | C28 | 120.5° | 118.7° |
| C05 | N07 | N08 | 119.8° | 122.7° |
| N13 | C12 | C14 | 112.3° | 109.5° |
| C12 | N13 | H1 | 109.5° | 111.0° |
| C12 | N13 | H131 | 109.5° | 111.0° |
| C12 | C14 | C15 | 115.6° | 117.5° |
| C12 | C14 | C16 | 118.5° | 117.5° |
| C12 | C14 | H141 | 116.9° | 115.5° |
| C10 | C09 | N08 | 120.5° | 119.8° |
| C10 | C09 | H091 | 119.7° | 120.1° |
| C28 | N07 | N08 | 119.6° | 118.6° |
| N07 | C28 | C30 | 136.0° | 117.5° |
| N07 | C28 | C29 | 121.6° | 117.5° |
| N07 | C28 | H281 | 110.2° | 115.5° |
| N07 | N08 | C09 | 120.1° | 123.4° |
| C15 | C14 | C16 | 59.9° | 60.0° |
| C14 | C15 | C16 | 59.9° | 60.0° |
| C15 | C14 | H141 | 116.8° | 117.5° |
| C14 | C15 | H151 | 120.0° | 117.5° |
| C14 | C15 | H152 | 120.0° | 117.5° |
| C14 | C16 | C15 | 60.2° | 60.0° |
| C16 | C14 | H141 | 116.9° | 117.5° |
| C14 | C16 | H161 | 119.9° | 117.5° |
| C14 | C16 | H162 | 120.0° | 117.5° |
| C30 | C28 | C29 | 59.7° | 60.0° |
| C28 | C30 | C29 | 60.1° | 60.0° |
| C30 | C28 | H281 | 109.3° | 117.5° |
| C28 | C30 | H301 | 120.0° | 117.5° |
| C28 | C30 | H302 | 120.0° | 117.5° |
| C28 | C29 | C30 | 60.1° | 60.0° |
| C29 | C28 | H281 | 109.3° | 117.5° |
| C28 | C29 | H291 | 120.0° | 117.5° |
| C28 | C29 | H292 | 120.0° | 117.5° |
| N08 | C09 | H091 | 119.8° | 120.1° |
| C30 | C29 | H291 | 120.0° | 117.5° |
| C30 | C29 | H292 | 120.0° | 117.5° |
| C29 | C30 | H301 | 120.0° | 117.5° |
| C29 | C30 | H302 | 120.0° | 117.5° |
| C16 | C15 | H151 | 120.0° | 117.5° |
| C16 | C15 | H152 | 120.0° | 117.5° |
| C15 | C16 | H161 | 120.0° | 117.5° |
| C15 | C16 | H162 | 120.0° | 117.5° |
| H1 | N13 | H131 | 109.4° | 111.0° |
| H151 | C15 | H152 | 109.5° | 115.6° |
| H161 | C16 | H162 | 109.5° | 115.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.4° |
| H291 | C29 | H292 | 109.5° | 115.6° |
| H301 | C30 | H302 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F25 | C24 | F26 | F27 | 120.1° | 119.9° |
| F25 | C24 | F26 | C20 | 120.5° | 120.0° |
| F25 | C24 | F27 | C20 | 119.9° | 120.0° |
| F25 | C24 | C20 | C19 | 134.6° | 120.0° |
| F25 | C24 | C20 | C21 | 45.6° | 60.0° |
| F26 | C24 | F27 | C20 | 119.7° | 120.0° |
| F26 | C24 | C20 | C19 | 14.0° | 120.0° |
| F26 | C24 | C20 | C21 | 166.1° | 60.0° |
| F27 | C24 | C20 | C19 | 105.6° | 0.0° |
| F27 | C24 | C20 | C21 | 74.3° | 180.0° |
| C24 | C20 | C19 | C21 | 179.9° | 180.0° |
| C24 | C20 | C21 | CL22 | 0.1° | 0.0° |
| C24 | C20 | C19 | C18 | 180.0° | 180.0° |
| C24 | C20 | C21 | C23 | 179.9° | 180.0° |
| C24 | C20 | C19 | H191 | 0.0° | 0.0° |
| C19 | C20 | C21 | CL22 | 180.0° | 180.0° |
| C20 | C19 | C18 | H191 | 180.0° | 180.0° |
| C19 | C20 | C21 | C23 | 0.1° | 0.0° |
| C20 | C19 | C18 | C17 | 0.2° | 0.0° |
| C20 | C19 | C18 | H181 | 179.8° | 179.8° |
| C20 | C21 | CL22 | C23 | 179.9° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C20 | C21 | C23 | C17 | 0.3° | 0.0° |
| C21 | C20 | C19 | H191 | 179.9° | 180.0° |
| C20 | C21 | C23 | H231 | 179.8° | 180.0° |
| CL22 | C21 | C23 | C17 | 179.7° | 180.0° |
| CL22 | C21 | C23 | H231 | 0.3° | 0.0° |
| C19 | C18 | C17 | H181 | 180.0° | 179.8° |
| C19 | C18 | C17 | C23 | 0.5° | 0.0° |
| C19 | C18 | C17 | C12 | 179.6° | 179.7° |
| C01 | N02 | N03 | C11 | 179.7° | 179.8° |
| C01 | N02 | N03 | C04 | 179.9° | 179.9° |
| C01 | N02 | C11 | C12 | 0.9° | 0.0° |
| C01 | N02 | C11 | C10 | 179.8° | 180.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.1° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C21 | C23 | C17 | C18 | 0.6° | 0.0° |
| C21 | C23 | C17 | H231 | 180.0° | 180.0° |
| C21 | C23 | C17 | C12 | 179.6° | 179.7° |
| C18 | C17 | C23 | C12 | 179.1° | 179.7° |
| C18 | C17 | C12 | C11 | 49.3° | 80.7° |
| C18 | C17 | C12 | N13 | 166.4° | 39.3° |
| C18 | C17 | C12 | C14 | 72.6° | 159.3° |
| C17 | C18 | C19 | H191 | 179.8° | 180.0° |
| C18 | C17 | C23 | H231 | 179.5° | 180.0° |
| N02 | N03 | C04 | C05 | 179.9° | 179.9° |
| N02 | N03 | C04 | C10 | 0.0° | 0.0° |
| N03 | N02 | C11 | C12 | 179.4° | 179.8° |
| N03 | N02 | C11 | C10 | 0.6° | 0.2° |
| N03 | N02 | C01 | H012 | 0.0° | 92.3° |
| N03 | N02 | C01 | H013 | 120.0° | 27.7° |
| N03 | N02 | C01 | H011 | 120.0° | 147.7° |
| C04 | N03 | N02 | C11 | 0.4° | 0.1° |
| N03 | C04 | C05 | O06 | 0.0° | 0.0° |
| N03 | C04 | C05 | C10 | 179.9° | 179.9° |
| N03 | C04 | C10 | C11 | 0.3° | 0.2° |
| N03 | C04 | C05 | N07 | 179.9° | 180.0° |
| N03 | C04 | C10 | C09 | 180.0° | 180.0° |
| N02 | C11 | C12 | C17 | 56.6° | 145.9° |
| N02 | C11 | C10 | C04 | 0.5° | 0.2° |
| N02 | C11 | C12 | C10 | 178.6° | 180.0° |
| N02 | C11 | C12 | N13 | 63.0° | 25.8° |
| N02 | C11 | C12 | C14 | 174.1° | 94.1° |
| N02 | C11 | C10 | C09 | 179.8° | 180.0° |
| C11 | N02 | C01 | H012 | 179.6° | 88.0° |
| C11 | N02 | C01 | H013 | 60.3° | 152.0° |
| C11 | N02 | C01 | H011 | 59.6° | 32.1° |
| C23 | C17 | C12 | C11 | 131.7° | 99.6° |
| C23 | C17 | C12 | N13 | 14.6° | 140.4° |
| C23 | C17 | C12 | C14 | 106.5° | 20.4° |
| C23 | C17 | C18 | H181 | 179.5° | 179.7° |
| C17 | C12 | C11 | N13 | 119.5° | 120.0° |
| C17 | C12 | C11 | C14 | 117.5° | 120.0° |
| C17 | C12 | C11 | C10 | 124.8° | 34.1° |
| C17 | C12 | N13 | C14 | 116.5° | 120.0° |
| C17 | C12 | C14 | C15 | 78.1° | 65.6° |
| C17 | C12 | C14 | C16 | 146.2° | 134.2° |
| C17 | C12 | N13 | H1 | 180.0° | 64.0° |
| C17 | C12 | N13 | H131 | 60.0° | 60.0° |
| C12 | C17 | C18 | H181 | 0.4° | 0.1° |
| C17 | C12 | C14 | H141 | 65.4° | 80.1° |
| C12 | C17 | C23 | H231 | 0.4° | 0.3° |
| O06 | C05 | C04 | N07 | 179.9° | 180.0° |
| O06 | C05 | C04 | C10 | 179.9° | 180.0° |
| O06 | C05 | N07 | C28 | 0.5° | 0.0° |
| O06 | C05 | N07 | N08 | 179.8° | 179.9° |
| C05 | C04 | C10 | C11 | 179.7° | 179.8° |
| C05 | C04 | C10 | C09 | 0.0° | 0.0° |
| C04 | C05 | N07 | C28 | 179.6° | 180.0° |
| C04 | C05 | N07 | N08 | 0.4° | 0.2° |
| C04 | C10 | C11 | C12 | 179.3° | 179.8° |
| C04 | C10 | C11 | C09 | 179.7° | 179.7° |
| C10 | C04 | C05 | N07 | 0.2° | 0.0° |
| C04 | C10 | C09 | N08 | 0.0° | 0.1° |
| C04 | C10 | C09 | H091 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 123.0° | 120.0° |
| C12 | C11 | C10 | C09 | 1.0° | 0.1° |
| C11 | C12 | C14 | C15 | 160.6° | 174.4° |
| C11 | C12 | C14 | C16 | 92.5° | 105.8° |
| C11 | C12 | N13 | H1 | 59.5° | 176.0° |
| C11 | C12 | N13 | H131 | 179.5° | 60.0° |
| C11 | C12 | C14 | H141 | 55.9° | 39.9° |
| C10 | C11 | C12 | N13 | 115.6° | 154.2° |
| C10 | C11 | C12 | C14 | 7.3° | 85.9° |
| C11 | C10 | C09 | N08 | 179.6° | 179.6° |
| C11 | C10 | C09 | H091 | 0.4° | 0.3° |
| C05 | N07 | C28 | N08 | 179.2° | 179.9° |
| C05 | N07 | C28 | C30 | 73.5° | 120.0° |
| C05 | N07 | C28 | C29 | 151.1° | 171.4° |
| C05 | N07 | N08 | C09 | 0.3° | 0.2° |
| C05 | N07 | C28 | H281 | 79.2° | 25.7° |
| N13 | C12 | C14 | C15 | 41.4° | 54.5° |
| N13 | C12 | C14 | C16 | 26.7° | 14.1° |
| C12 | N13 | H1 | H131 | 120.0° | 124.0° |
| N13 | C12 | C14 | H141 | 175.1° | 159.8° |
| C12 | C14 | C15 | C16 | 109.5° | 107.5° |
| C12 | C14 | C15 | H141 | 143.5° | 145.0° |
| C12 | C14 | C16 | H141 | 148.4° | 145.0° |
| C14 | C12 | N13 | H1 | 63.5° | 56.1° |
| C14 | C12 | N13 | H131 | 56.5° | 180.0° |
| C12 | C14 | C15 | H151 | 141.1° | 145.0° |
| C12 | C14 | C15 | H152 | 0.0° | 0.0° |
| C12 | C14 | C16 | H161 | 4.8° | 0.0° |
| C12 | C14 | C16 | H162 | 145.8° | 145.0° |
| C10 | C09 | N08 | N07 | 0.1° | 0.2° |
| C10 | C09 | N08 | H091 | 180.0° | 180.0° |
| N07 | C28 | C30 | C29 | 105.6° | 107.5° |
| N07 | C28 | C30 | H281 | 152.8° | 145.0° |
| N07 | C28 | C29 | H281 | 130.2° | 145.0° |
| C28 | N07 | N08 | C09 | 179.5° | 179.9° |
| N07 | C28 | C29 | H291 | 122.2° | 145.0° |
| N07 | C28 | C29 | H292 | 18.8° | 0.1° |
| N07 | C28 | C30 | H301 | 3.9° | 0.0° |
| N07 | C28 | C30 | H302 | 144.9° | 145.0° |
| N08 | N07 | C28 | C30 | 105.8° | 59.9° |
| N08 | N07 | C28 | C29 | 28.2° | 8.7° |
| N07 | N08 | C09 | H091 | 179.9° | 179.9° |
| N08 | N07 | C28 | H281 | 101.6° | 154.4° |
| C15 | C14 | C16 | H141 | 106.9° | 107.5° |
| C14 | C15 | C16 | H151 | 109.5° | 107.5° |
| C14 | C15 | C16 | H152 | 109.5° | 107.5° |
| C14 | C15 | H151 | H152 | 144.8° | 145.7° |
| C15 | C14 | C16 | H161 | 109.5° | 107.5° |
| C15 | C14 | C16 | H162 | 109.5° | 107.5° |
| C14 | C16 | H161 | H162 | 144.6° | 145.7° |
| C30 | C28 | C29 | H281 | 101.6° | 107.5° |
| C28 | C30 | C29 | H301 | 109.5° | 107.5° |
| C28 | C30 | C29 | H302 | 109.5° | 107.5° |
| C30 | C28 | C29 | H291 | 109.5° | 107.5° |
| C30 | C28 | C29 | H292 | 109.5° | 107.5° |
| C28 | C30 | H301 | H302 | 144.7° | 145.7° |
| C28 | C29 | H291 | H292 | 144.7° | 145.6° |
| C30 | C29 | H291 | H292 | 144.6° | 145.8° |
| C29 | C30 | H301 | H302 | 144.6° | 145.7° |
| C16 | C15 | H151 | H152 | 144.7° | 145.7° |
| C15 | C16 | H161 | H162 | 144.6° | 145.7° |
| H181 | C18 | C19 | H191 | 0.2° | 0.2° |
| H141 | C14 | C15 | H151 | 2.4° | 0.1° |
| H141 | C14 | C15 | H152 | 143.6° | 145.0° |
| H141 | C14 | C16 | H161 | 143.5° | 145.0° |
| H141 | C14 | C16 | H162 | 2.6° | 0.0° |
| H151 | C15 | C16 | H161 | 141.1° | 145.0° |
| H151 | C15 | C16 | H162 | 0.1° | 0.0° |
| H152 | C15 | C16 | H161 | 0.0° | 0.0° |
| H152 | C15 | C16 | H162 | 141.0° | 145.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H281 | C28 | C29 | H291 | 7.9° | 0.0° |
| H281 | C28 | C29 | H292 | 148.9° | 145.0° |
| H281 | C28 | C30 | H301 | 148.9° | 145.0° |
| H281 | C28 | C30 | H302 | 7.9° | 0.0° |
| H291 | C29 | C30 | H301 | 141.0° | 145.1° |
| H291 | C29 | C30 | H302 | 0.0° | 0.0° |
| H292 | C29 | C30 | H301 | 0.0° | 0.1° |
| H292 | C29 | C30 | H302 | 141.0° | 145.1° |
