1EJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C22 | doub | 1.22Å | 1.27Å | |
| CL2 | C21 | sing | 1.74Å | 1.73Å | |
| C22 | O23 | sing | 1.35Å | 1.25Å | |
| C22 | C20 | sing | 1.47Å | 1.47Å | |
| C20 | C21 | doub | 1.34Å | 1.40Å | Aromatic |
| C20 | S19 | sing | 1.75Å | 1.69Å | Aromatic |
| C21 | C15 | sing | 1.40Å | 1.44Å | Aromatic |
| F26 | C02 | sing | 1.35Å | 1.33Å | |
| C15 | C16 | doub | 1.42Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| S19 | C14 | sing | 1.76Å | 1.70Å | Aromatic |
| C16 | C17 | sing | 1.36Å | 1.39Å | Aromatic |
| C02 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | N08 | sing | 1.40Å | 1.42Å | |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C07 | sing | 1.48Å | 1.48Å | |
| N08 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| N08 | C09 | sing | 1.37Å | 1.37Å | Aromatic |
| C07 | N11 | doub | 1.31Å | 1.34Å | Aromatic |
| C09 | S18 | sing | 1.76Å | 1.74Å | |
| C09 | N10 | doub | 1.31Å | 1.31Å | Aromatic |
| N11 | N10 | sing | 1.29Å | 1.34Å | Aromatic |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| S18 | H181 | sing | 1.41Å | 1.30Å | |
| O23 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C22 | O23 | 123.5° | 120.0° |
| O24 | C22 | C20 | 121.1° | 120.1° |
| CL2 | C21 | C20 | 125.0° | 122.2° |
| CL2 | C21 | C15 | 121.4° | 122.3° |
| O23 | C22 | C20 | 115.3° | 120.0° |
| C22 | O23 | H1 | 109.5° | 117.0° |
| C22 | C20 | C21 | 130.5° | 124.6° |
| C22 | C20 | S19 | 121.3° | 124.7° |
| C21 | C20 | S19 | 108.3° | 110.7° |
| C20 | C21 | C15 | 113.6° | 115.5° |
| C20 | S19 | C14 | 96.4° | 91.7° |
| C21 | C15 | C16 | 126.7° | 128.7° |
| C21 | C15 | C14 | 112.3° | 112.6° |
| F26 | C02 | C01 | 120.5° | 119.9° |
| F26 | C02 | C03 | 118.4° | 119.9° |
| C16 | C15 | C14 | 121.0° | 118.7° |
| C15 | C16 | C17 | 118.6° | 120.6° |
| C15 | C16 | H161 | 120.7° | 119.7° |
| C15 | C14 | S19 | 109.4° | 109.6° |
| C15 | C14 | C13 | 119.8° | 120.0° |
| S19 | C14 | C13 | 130.8° | 130.5° |
| C16 | C17 | C12 | 119.6° | 120.6° |
| C17 | C16 | H161 | 120.7° | 119.7° |
| C16 | C17 | H171 | 120.2° | 119.6° |
| C01 | C02 | C03 | 121.1° | 120.2° |
| C02 | C01 | C06 | 119.0° | 120.1° |
| C02 | C01 | H011 | 120.5° | 120.0° |
| C02 | C03 | C04 | 119.8° | 120.1° |
| C02 | C03 | H031 | 120.1° | 119.9° |
| C01 | C06 | C05 | 120.3° | 119.9° |
| C06 | C01 | H011 | 120.5° | 119.9° |
| C01 | C06 | H061 | 119.9° | 120.0° |
| C14 | C13 | C12 | 119.6° | 120.1° |
| C14 | C13 | H131 | 120.2° | 120.0° |
| C17 | C12 | C13 | 121.3° | 120.0° |
| C17 | C12 | N08 | 116.5° | 120.0° |
| C12 | C17 | H171 | 120.2° | 119.7° |
| C03 | C04 | C05 | 119.5° | 119.9° |
| C04 | C03 | H031 | 120.1° | 119.9° |
| C03 | C04 | H041 | 120.2° | 120.1° |
| C06 | C05 | C04 | 120.2° | 119.8° |
| C06 | C05 | C07 | 117.1° | 120.1° |
| C05 | C06 | H061 | 119.9° | 120.1° |
| C13 | C12 | N08 | 122.2° | 120.0° |
| C12 | C13 | H131 | 120.2° | 119.9° |
| C12 | N08 | C07 | 125.0° | 127.2° |
| C12 | N08 | C09 | 128.2° | 127.2° |
| C04 | C05 | C07 | 122.5° | 120.2° |
| C05 | C04 | H041 | 120.2° | 120.0° |
| C05 | C07 | N08 | 127.2° | 126.5° |
| C05 | C07 | N11 | 126.3° | 126.5° |
| C07 | N08 | C09 | 106.7° | 105.6° |
| N08 | C07 | N11 | 106.4° | 107.0° |
| N08 | C09 | S18 | 124.3° | 126.4° |
| N08 | C09 | N10 | 109.2° | 107.2° |
| C07 | N11 | N10 | 109.9° | 110.0° |
| S18 | C09 | N10 | 126.5° | 126.4° |
| C09 | S18 | H181 | 102.0° | 100.0° |
| C09 | N10 | N11 | 107.8° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C22 | O23 | C20 | 177.2° | 180.0° |
| O24 | C22 | C20 | C21 | 3.2° | 0.0° |
| O24 | C22 | C20 | S19 | 176.5° | 179.6° |
| O24 | C22 | O23 | H1 | 0.0° | 0.0° |
| CL2 | C21 | C20 | C22 | 1.2° | 0.4° |
| CL2 | C21 | C20 | C15 | 179.1° | 179.6° |
| CL2 | C21 | C20 | S19 | 179.1° | 180.0° |
| CL2 | C21 | C15 | C16 | 1.1° | 0.2° |
| CL2 | C21 | C15 | C14 | 179.6° | 180.0° |
| O23 | C22 | C20 | C21 | 179.5° | 180.0° |
| O23 | C22 | C20 | S19 | 0.7° | 0.4° |
| C22 | C20 | C21 | S19 | 179.7° | 179.6° |
| C22 | C20 | C21 | C15 | 179.8° | 180.0° |
| C22 | C20 | S19 | C14 | 179.5° | 179.8° |
| C20 | C22 | O23 | H1 | 177.2° | 180.0° |
| C20 | C21 | C15 | C16 | 179.8° | 179.8° |
| C20 | C21 | C15 | C14 | 0.4° | 0.3° |
| C21 | C20 | S19 | C14 | 0.3° | 0.2° |
| S19 | C20 | C21 | C15 | 0.0° | 0.3° |
| C20 | S19 | C14 | C15 | 0.6° | 0.0° |
| C20 | S19 | C14 | C13 | 179.9° | 180.0° |
| C21 | C15 | C16 | C14 | 179.3° | 179.8° |
| C21 | C15 | C14 | S19 | 0.7° | 0.2° |
| C21 | C15 | C16 | C17 | 179.4° | 180.0° |
| C21 | C15 | C14 | C13 | 179.8° | 179.8° |
| C21 | C15 | C16 | H161 | 0.6° | 0.2° |
| F26 | C02 | C01 | C03 | 177.8° | 179.9° |
| F26 | C02 | C01 | C06 | 178.7° | 180.0° |
| F26 | C02 | C03 | C04 | 179.9° | 180.0° |
| F26 | C02 | C01 | H011 | 1.3° | 0.2° |
| F26 | C02 | C03 | H031 | 0.1° | 0.1° |
| C16 | C15 | C14 | S19 | 179.9° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 179.7° |
| C16 | C15 | C14 | C13 | 0.4° | 0.0° |
| C15 | C16 | C17 | C12 | 0.5° | 0.6° |
| C15 | C16 | C17 | H171 | 179.5° | 180.0° |
| C15 | C14 | S19 | C13 | 179.5° | 180.0° |
| C14 | C15 | C16 | C17 | 0.0° | 0.2° |
| C15 | C14 | C13 | C12 | 1.1° | 0.0° |
| C15 | C14 | C13 | H131 | 178.9° | 179.9° |
| C14 | C15 | C16 | H161 | 180.0° | 180.0° |
| S19 | C14 | C13 | C12 | 179.4° | 180.0° |
| S19 | C14 | C13 | H131 | 0.6° | 0.0° |
| C16 | C17 | C12 | H171 | 180.0° | 179.4° |
| C16 | C17 | C12 | C13 | 1.3° | 0.6° |
| C16 | C17 | C12 | N08 | 179.9° | 179.7° |
| C02 | C01 | C06 | H011 | 180.0° | 179.8° |
| C01 | C02 | C03 | C04 | 2.0° | 0.1° |
| C02 | C01 | C06 | C05 | 1.3° | 0.0° |
| C01 | C02 | C03 | H031 | 178.0° | 180.0° |
| C02 | C01 | C06 | H061 | 178.7° | 179.8° |
| C03 | C02 | C01 | C06 | 0.8° | 0.1° |
| C02 | C03 | C04 | H031 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.9° | 0.0° |
| C03 | C02 | C01 | H011 | 179.2° | 179.7° |
| C02 | C03 | C04 | H041 | 179.0° | 180.0° |
| C01 | C06 | C05 | H061 | 180.0° | 179.8° |
| C01 | C06 | C05 | C04 | 2.4° | 0.0° |
| C01 | C06 | C05 | C07 | 178.3° | 180.0° |
| C14 | C13 | C12 | C17 | 1.6° | 0.3° |
| C14 | C13 | C12 | H131 | 180.0° | 179.9° |
| C14 | C13 | C12 | N08 | 179.8° | 180.0° |
| C17 | C12 | C13 | N08 | 178.6° | 179.7° |
| C17 | C12 | N08 | C07 | 52.1° | 68.4° |
| C17 | C12 | N08 | C09 | 121.8° | 111.6° |
| C17 | C12 | C13 | H131 | 178.4° | 179.8° |
| C12 | C17 | C16 | H161 | 179.5° | 179.7° |
| C03 | C04 | C05 | C06 | 1.2° | 0.0° |
| C03 | C04 | C05 | H041 | 180.0° | 180.0° |
| C03 | C04 | C05 | C07 | 176.9° | 180.0° |
| C06 | C05 | C04 | C07 | 175.7° | 180.0° |
| C06 | C05 | C07 | N08 | 52.1° | 162.6° |
| C06 | C05 | C07 | N11 | 123.2° | 17.8° |
| C05 | C06 | C01 | H011 | 178.7° | 179.7° |
| C06 | C05 | C04 | H041 | 178.8° | 180.0° |
| C13 | C12 | N08 | C07 | 129.2° | 111.9° |
| C13 | C12 | N08 | C09 | 56.8° | 68.1° |
| C13 | C12 | C17 | H171 | 178.7° | 180.0° |
| C12 | N08 | C07 | C05 | 7.5° | 0.1° |
| C12 | N08 | C07 | C09 | 175.0° | 180.0° |
| C12 | N08 | C07 | N11 | 176.4° | 179.7° |
| C12 | N08 | C09 | S18 | 4.2° | 0.0° |
| C12 | N08 | C09 | N10 | 176.0° | 179.9° |
| N08 | C12 | C13 | H131 | 0.2° | 0.1° |
| N08 | C12 | C17 | H171 | 0.1° | 0.3° |
| C04 | C05 | C07 | N08 | 132.0° | 17.4° |
| C04 | C05 | C07 | N11 | 52.6° | 162.2° |
| C05 | C04 | C03 | H031 | 179.1° | 180.0° |
| C04 | C05 | C06 | H061 | 177.6° | 179.8° |
| C05 | C07 | N08 | N11 | 176.1° | 179.7° |
| C05 | C07 | N08 | C09 | 177.5° | 179.9° |
| C05 | C07 | N11 | N10 | 177.2° | 179.8° |
| C07 | C05 | C04 | H041 | 3.1° | 0.0° |
| C07 | C05 | C06 | H061 | 1.7° | 0.2° |
| C07 | N08 | C09 | S18 | 179.0° | 180.0° |
| C07 | N08 | C09 | N10 | 1.2° | 0.0° |
| N08 | C07 | N11 | N10 | 1.1° | 0.5° |
| C09 | N08 | C07 | N11 | 1.4° | 0.3° |
| N08 | C09 | S18 | N10 | 179.8° | 179.9° |
| N08 | C09 | N10 | N11 | 0.5° | 0.3° |
| N08 | C09 | S18 | H181 | 179.8° | 90.0° |
| C07 | N11 | N10 | C09 | 0.4° | 0.5° |
| S18 | C09 | N10 | N11 | 179.7° | 179.7° |
| N10 | C09 | S18 | H181 | 0.0° | 90.1° |
| H011 | C01 | C06 | H061 | 1.3° | 0.0° |
| H031 | C03 | C04 | H041 | 1.0° | 0.0° |
| H161 | C16 | C17 | H171 | 0.5° | 0.3° |
