A1ES5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F24 | C21 | sing | 1.35Å | 1.37Å | |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C23 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C02 | sing | 1.47Å | 1.53Å | |
| N01 | C02 | sing | 1.38Å | 1.33Å | |
| N01 | C06 | sing | 1.34Å | 1.34Å | |
| O07 | C06 | doub | 1.22Å | 1.19Å | |
| C02 | C03 | doub | 1.39Å | 1.38Å | |
| C06 | N05 | sing | 1.34Å | 1.33Å | |
| C03 | C10 | sing | 1.48Å | 1.52Å | |
| C03 | C04 | sing | 1.42Å | 1.38Å | |
| C16 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| CL18 | C15 | sing | 1.74Å | 1.76Å | |
| N05 | C04 | sing | 1.35Å | 1.32Å | |
| N05 | C09 | sing | 1.40Å | 1.47Å | |
| C10 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.37Å | Aromatic |
| C04 | O08 | doub | 1.22Å | 1.20Å | |
| C25 | C09 | doub | 1.39Å | 1.37Å | Aromatic |
| C25 | N26 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | C29 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | F17 | sing | 1.35Å | 1.37Å | |
| N26 | C27 | doub | 1.32Å | 1.35Å | Aromatic |
| C29 | C28 | doub | 1.39Å | 1.42Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C28 | F30 | sing | 1.35Å | 1.47Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F24 | C21 | C20 | 120.0° | 119.9° |
| F24 | C21 | C22 | 119.5° | 119.9° |
| C20 | C21 | C22 | 120.5° | 120.3° |
| C21 | C20 | C19 | 120.6° | 120.1° |
| C21 | C20 | H201 | 119.7° | 119.9° |
| C21 | C22 | C23 | 119.1° | 120.1° |
| C21 | C22 | H221 | 120.5° | 120.0° |
| C20 | C19 | C11 | 118.9° | 119.9° |
| C19 | C20 | H201 | 119.7° | 120.0° |
| C20 | C19 | H191 | 120.5° | 120.0° |
| C22 | C23 | C11 | 120.3° | 119.9° |
| C23 | C22 | H221 | 120.5° | 119.9° |
| C22 | C23 | H231 | 119.8° | 120.1° |
| C19 | C11 | C23 | 120.5° | 119.7° |
| C19 | C11 | C02 | 123.4° | 120.2° |
| C11 | C19 | H191 | 120.6° | 120.1° |
| C23 | C11 | C02 | 116.1° | 120.1° |
| C11 | C23 | H231 | 119.8° | 120.1° |
| C11 | C02 | N01 | 116.9° | 120.5° |
| C11 | C02 | C03 | 123.5° | 120.5° |
| C02 | N01 | C06 | 119.8° | 120.5° |
| N01 | C02 | C03 | 119.6° | 119.1° |
| C02 | N01 | H1 | 120.1° | 119.7° |
| N01 | C06 | O07 | 117.0° | 119.2° |
| N01 | C06 | N05 | 121.3° | 121.5° |
| C06 | N01 | H1 | 120.1° | 119.8° |
| O07 | C06 | N05 | 121.7° | 119.3° |
| C02 | C03 | C10 | 120.2° | 120.7° |
| C02 | C03 | C04 | 119.1° | 118.6° |
| C06 | N05 | C04 | 121.6° | 120.8° |
| C06 | N05 | C09 | 118.2° | 119.5° |
| C10 | C03 | C04 | 120.7° | 120.8° |
| C03 | C10 | C16 | 118.4° | 120.1° |
| C03 | C10 | C12 | 121.4° | 120.1° |
| C03 | C04 | N05 | 118.6° | 119.5° |
| C03 | C04 | O08 | 121.2° | 120.3° |
| C10 | C16 | C15 | 118.8° | 119.9° |
| C16 | C10 | C12 | 120.1° | 119.8° |
| C10 | C16 | H161 | 120.6° | 120.0° |
| C16 | C15 | CL18 | 117.2° | 120.0° |
| C16 | C15 | C14 | 121.9° | 120.1° |
| C15 | C16 | H161 | 120.6° | 120.1° |
| CL18 | C15 | C14 | 120.9° | 120.0° |
| C04 | N05 | C09 | 120.2° | 119.6° |
| N05 | C04 | O08 | 120.2° | 120.3° |
| N05 | C09 | C25 | 123.0° | 120.5° |
| N05 | C09 | C29 | 117.8° | 120.5° |
| C10 | C12 | C13 | 120.4° | 119.9° |
| C10 | C12 | H121 | 119.8° | 120.0° |
| C15 | C14 | C13 | 119.3° | 120.2° |
| C15 | C14 | F17 | 119.6° | 119.9° |
| C09 | C25 | N26 | 118.8° | 120.8° |
| C25 | C09 | C29 | 119.2° | 119.0° |
| C09 | C25 | H251 | 120.6° | 119.6° |
| C25 | N26 | C27 | 123.0° | 121.8° |
| N26 | C25 | H251 | 120.6° | 119.6° |
| C12 | C13 | C14 | 119.5° | 120.1° |
| C12 | C13 | H131 | 120.3° | 120.0° |
| C13 | C12 | H121 | 119.8° | 120.0° |
| C09 | C29 | C28 | 122.0° | 118.3° |
| C09 | C29 | H291 | 119.0° | 120.8° |
| C13 | C14 | F17 | 121.1° | 119.9° |
| C14 | C13 | H131 | 120.3° | 119.9° |
| N26 | C27 | C28 | 123.8° | 120.9° |
| N26 | C27 | H271 | 118.1° | 119.5° |
| C29 | C28 | C27 | 113.3° | 119.2° |
| C29 | C28 | F30 | 125.6° | 120.4° |
| C28 | C29 | H291 | 119.0° | 120.9° |
| C27 | C28 | F30 | 121.1° | 120.4° |
| C28 | C27 | H271 | 118.1° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F24 | C21 | C20 | C22 | 179.8° | 179.9° |
| F24 | C21 | C20 | C19 | 179.8° | 180.0° |
| F24 | C21 | C22 | C23 | 179.8° | 180.0° |
| F24 | C21 | C20 | H201 | 0.2° | 0.2° |
| F24 | C21 | C22 | H221 | 0.2° | 0.0° |
| C21 | C20 | C19 | H201 | 180.0° | 179.8° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C21 | C20 | C19 | C11 | 0.6° | 0.2° |
| C20 | C21 | C22 | H221 | 179.7° | 180.0° |
| C21 | C20 | C19 | H191 | 179.5° | 179.7° |
| C22 | C21 | C20 | C19 | 0.0° | 0.1° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C11 | 0.1° | 0.3° |
| C22 | C21 | C20 | H201 | 180.0° | 179.7° |
| C21 | C22 | C23 | H231 | 179.9° | 180.0° |
| C20 | C19 | C11 | H191 | 180.0° | 180.0° |
| C20 | C19 | C11 | C23 | 0.8° | 0.6° |
| C20 | C19 | C11 | C02 | 179.8° | 180.0° |
| C22 | C23 | C11 | C19 | 0.4° | 0.6° |
| C22 | C23 | C11 | H231 | 180.0° | 179.7° |
| C22 | C23 | C11 | C02 | 179.9° | 180.0° |
| C19 | C11 | C23 | C02 | 179.5° | 179.4° |
| C19 | C11 | C02 | N01 | 126.2° | 48.7° |
| C19 | C11 | C02 | C03 | 55.9° | 130.9° |
| C11 | C19 | C20 | H201 | 179.4° | 180.0° |
| C19 | C11 | C23 | H231 | 179.6° | 179.7° |
| C23 | C11 | C02 | N01 | 54.4° | 130.7° |
| C23 | C11 | C02 | C03 | 123.6° | 49.7° |
| C11 | C23 | C22 | H221 | 179.9° | 179.7° |
| C23 | C11 | C19 | H191 | 179.2° | 179.4° |
| C11 | C02 | N01 | C03 | 178.0° | 179.6° |
| C11 | C02 | N01 | C06 | 179.0° | 179.7° |
| C11 | C02 | C03 | C10 | 2.3° | 0.1° |
| C11 | C02 | C03 | C04 | 179.3° | 180.0° |
| C02 | C11 | C19 | H191 | 0.2° | 0.0° |
| C02 | C11 | C23 | H231 | 0.1° | 0.3° |
| C11 | C02 | N01 | H1 | 1.0° | 0.4° |
| C02 | N01 | C06 | H1 | 180.0° | 179.9° |
| C02 | N01 | C06 | O07 | 178.9° | 179.6° |
| C02 | N01 | C06 | N05 | 0.2° | 0.5° |
| N01 | C02 | C03 | C10 | 179.8° | 179.7° |
| N01 | C02 | C03 | C04 | 1.4° | 0.4° |
| N01 | C06 | O07 | N05 | 179.1° | 179.2° |
| C06 | N01 | C02 | C03 | 1.0° | 0.1° |
| N01 | C06 | N05 | C04 | 0.2° | 0.8° |
| N01 | C06 | N05 | C09 | 177.1° | 180.0° |
| O07 | C06 | N05 | C04 | 179.3° | 179.9° |
| O07 | C06 | N05 | C09 | 3.8° | 0.9° |
| O07 | C06 | N01 | H1 | 1.0° | 0.3° |
| C02 | C03 | C10 | C04 | 178.4° | 179.9° |
| C02 | C03 | C10 | C16 | 105.6° | 66.7° |
| C02 | C03 | C04 | N05 | 1.0° | 0.1° |
| C02 | C03 | C10 | C12 | 74.7° | 113.6° |
| C02 | C03 | C04 | O08 | 179.7° | 180.0° |
| C03 | C02 | N01 | H1 | 179.0° | 180.0° |
| C06 | N05 | C04 | C03 | 0.2° | 0.5° |
| C06 | N05 | C04 | C09 | 176.9° | 179.2° |
| C06 | N05 | C04 | O08 | 179.5° | 179.4° |
| C06 | N05 | C09 | C25 | 101.7° | 68.1° |
| C06 | N05 | C09 | C29 | 78.7° | 112.0° |
| N05 | C06 | N01 | H1 | 179.8° | 179.4° |
| C03 | C10 | C16 | C12 | 179.6° | 179.7° |
| C03 | C10 | C16 | C15 | 179.3° | 179.7° |
| C10 | C03 | C04 | N05 | 179.5° | 180.0° |
| C10 | C03 | C04 | O08 | 1.3° | 0.1° |
| C03 | C10 | C12 | C13 | 179.6° | 180.0° |
| C03 | C10 | C12 | H121 | 0.4° | 0.1° |
| C03 | C10 | C16 | H161 | 0.7° | 0.3° |
| C04 | C03 | C10 | C16 | 72.8° | 113.3° |
| C03 | C04 | N05 | O08 | 179.3° | 179.9° |
| C03 | C04 | N05 | C09 | 176.6° | 179.7° |
| C04 | C03 | C10 | C12 | 106.9° | 66.4° |
| C10 | C16 | C15 | H161 | 180.0° | 180.0° |
| C10 | C16 | C15 | CL18 | 180.0° | 179.7° |
| C10 | C16 | C15 | C14 | 0.3° | 0.6° |
| C16 | C10 | C12 | C13 | 0.1° | 0.3° |
| C16 | C10 | C12 | H121 | 179.9° | 179.8° |
| C16 | C15 | CL18 | C14 | 179.7° | 179.1° |
| C15 | C16 | C10 | C12 | 0.3° | 0.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.8° |
| C16 | C15 | C14 | F17 | 179.7° | 180.0° |
| CL18 | C15 | C14 | C13 | 179.7° | 180.0° |
| CL18 | C15 | C14 | F17 | 0.0° | 0.8° |
| CL18 | C15 | C16 | H161 | 0.1° | 0.3° |
| C04 | N05 | C09 | C25 | 81.3° | 111.1° |
| C04 | N05 | C09 | C29 | 98.2° | 68.7° |
| C09 | N05 | C04 | O08 | 2.7° | 0.2° |
| N05 | C09 | C25 | C29 | 179.6° | 179.9° |
| N05 | C09 | C25 | N26 | 179.3° | 179.8° |
| N05 | C09 | C29 | C28 | 179.4° | 179.9° |
| N05 | C09 | C25 | H251 | 0.7° | 0.1° |
| N05 | C09 | C29 | H291 | 0.6° | 0.1° |
| C10 | C12 | C13 | H121 | 180.0° | 179.9° |
| C10 | C12 | C13 | C14 | 0.2° | 0.0° |
| C10 | C12 | C13 | H131 | 179.8° | 180.0° |
| C12 | C10 | C16 | H161 | 179.7° | 180.0° |
| C15 | C14 | C13 | C12 | 0.2° | 0.5° |
| C15 | C14 | C13 | F17 | 179.7° | 179.2° |
| C15 | C14 | C13 | H131 | 179.8° | 179.5° |
| C14 | C15 | C16 | H161 | 179.7° | 179.5° |
| C09 | C25 | N26 | H251 | 180.0° | 179.7° |
| C09 | C25 | N26 | C27 | 0.4° | 0.3° |
| C25 | C09 | C29 | C28 | 1.0° | 0.0° |
| C25 | C09 | C29 | H291 | 179.0° | 180.0° |
| N26 | C25 | C09 | C29 | 1.2° | 0.3° |
| C25 | N26 | C27 | C28 | 0.5° | 0.0° |
| C25 | N26 | C27 | H271 | 179.5° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 180.0° |
| C12 | C13 | C14 | F17 | 179.9° | 179.7° |
| C09 | C29 | C28 | H291 | 180.0° | 180.0° |
| C09 | C29 | C28 | C27 | 0.1° | 0.3° |
| C09 | C29 | C28 | F30 | 179.6° | 180.0° |
| C29 | C09 | C25 | H251 | 178.9° | 180.0° |
| C14 | C13 | C12 | H121 | 179.8° | 179.9° |
| F17 | C14 | C13 | H131 | 0.1° | 0.3° |
| N26 | C27 | C28 | C29 | 0.7° | 0.3° |
| N26 | C27 | C28 | H271 | 180.0° | 180.0° |
| N26 | C27 | C28 | F30 | 178.9° | 180.0° |
| C27 | N26 | C25 | H251 | 179.6° | 180.0° |
| C29 | C28 | C27 | F30 | 179.6° | 179.7° |
| C29 | C28 | C27 | H271 | 179.3° | 179.7° |
| C27 | C28 | C29 | H291 | 179.9° | 179.7° |
| F30 | C28 | C27 | H271 | 1.1° | 0.0° |
| F30 | C28 | C29 | H291 | 0.4° | 0.0° |
| H131 | C13 | C12 | H121 | 0.2° | 0.1° |
| H201 | C20 | C19 | H191 | 0.6° | 0.1° |
| H221 | C22 | C23 | H231 | 0.1° | 0.0° |
