LYE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR3 | C13 | sing | 1.89Å | 1.94Å | |
| O12 | C11 | doub | 1.22Å | 1.18Å | |
| C13 | C11 | sing | 1.41Å | 1.53Å | |
| C13 | C14 | doub | 1.36Å | 1.53Å | |
| C11 | C10 | sing | 1.41Å | 1.53Å | |
| C14 | C08 | sing | 1.41Å | 1.53Å | |
| C02 | C01 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| O27 | S26 | doub | 1.42Å | 1.51Å | |
| C10 | BR4 | sing | 1.89Å | 1.94Å | |
| C10 | C09 | doub | 1.36Å | 1.53Å | |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | S26 | sing | 1.76Å | 1.82Å | |
| C08 | C09 | sing | 1.41Å | 1.53Å | |
| C08 | C07 | doub | 1.41Å | 1.32Å | |
| C05 | C07 | sing | 1.47Å | 1.53Å | |
| O28 | S26 | doub | 1.42Å | 1.51Å | |
| S26 | O29 | sing | 1.52Å | 1.51Å | |
| C07 | C17 | sing | 1.47Å | 1.53Å | |
| C17 | C18 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.37Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.37Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | BR1 | sing | 1.89Å | 1.94Å | |
| C21 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | BR2 | sing | 1.89Å | 1.94Å | |
| C20 | O24 | sing | 1.36Å | 1.40Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| O24 | H241 | sing | 0.97Å | 0.95Å | |
| O29 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR3 | C13 | C11 | 120.0° | 120.0° |
| BR3 | C13 | C14 | 120.0° | 120.0° |
| O12 | C11 | C13 | 120.0° | 120.0° |
| O12 | C11 | C10 | 120.0° | 120.0° |
| C11 | C13 | C14 | 120.0° | 120.0° |
| C13 | C11 | C10 | 120.0° | 120.1° |
| C13 | C14 | C08 | 120.0° | 120.0° |
| C13 | C14 | H141 | 120.0° | 120.0° |
| C11 | C10 | BR4 | 120.0° | 120.0° |
| C11 | C10 | C09 | 120.0° | 120.0° |
| C14 | C08 | C09 | 120.0° | 120.0° |
| C14 | C08 | C07 | 120.0° | 120.0° |
| C08 | C14 | H141 | 120.0° | 120.0° |
| C01 | C02 | C03 | 120.0° | 120.4° |
| C02 | C01 | C06 | 120.0° | 120.1° |
| C01 | C02 | H021 | 120.0° | 119.8° |
| C02 | C01 | H011 | 120.0° | 120.0° |
| C02 | C03 | C04 | 120.0° | 120.2° |
| C03 | C02 | H021 | 120.0° | 119.8° |
| C02 | C03 | H031 | 120.0° | 119.9° |
| C01 | C06 | C05 | 120.0° | 119.9° |
| C06 | C01 | H011 | 120.0° | 119.9° |
| C01 | C06 | H061 | 120.0° | 120.1° |
| C03 | C04 | C05 | 120.0° | 119.8° |
| C03 | C04 | S26 | 120.0° | 120.1° |
| C04 | C03 | H031 | 120.0° | 119.9° |
| C06 | C05 | C04 | 120.0° | 119.6° |
| C06 | C05 | C07 | 120.1° | 120.2° |
| C05 | C06 | H061 | 120.0° | 120.1° |
| O27 | S26 | C04 | 111.3° | 106.4° |
| O27 | S26 | O28 | 101.2° | 123.1° |
| O27 | S26 | O29 | 111.3° | 106.4° |
| BR4 | C10 | C09 | 120.0° | 120.0° |
| C10 | C09 | C08 | 120.0° | 119.9° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| C05 | C04 | S26 | 120.0° | 120.1° |
| C04 | C05 | C07 | 120.0° | 120.2° |
| C04 | S26 | O28 | 111.3° | 106.4° |
| C04 | S26 | O29 | 110.2° | 107.2° |
| C09 | C08 | C07 | 120.0° | 120.0° |
| C08 | C09 | H091 | 120.0° | 120.0° |
| C08 | C07 | C05 | 119.8° | 120.0° |
| C08 | C07 | C17 | 119.8° | 120.0° |
| C05 | C07 | C17 | 119.9° | 120.0° |
| O28 | S26 | O29 | 111.3° | 106.4° |
| S26 | O29 | H3 | 109.5° | 114.0° |
| C07 | C17 | C18 | 120.0° | 120.1° |
| C07 | C17 | C22 | 120.0° | 120.1° |
| C18 | C17 | C22 | 120.0° | 119.8° |
| C17 | C18 | C19 | 120.0° | 119.9° |
| C17 | C18 | H181 | 120.0° | 120.1° |
| C17 | C22 | C21 | 120.0° | 119.8° |
| C17 | C22 | H221 | 120.0° | 120.1° |
| C18 | C19 | C20 | 120.0° | 120.1° |
| C18 | C19 | BR1 | 120.0° | 120.0° |
| C19 | C18 | H181 | 120.0° | 120.1° |
| C22 | C21 | C20 | 120.0° | 120.2° |
| C22 | C21 | BR2 | 120.0° | 119.9° |
| C21 | C22 | H221 | 120.0° | 120.1° |
| C20 | C19 | BR1 | 120.0° | 119.9° |
| C19 | C20 | C21 | 120.0° | 120.2° |
| C19 | C20 | O24 | 120.0° | 119.9° |
| C20 | C21 | BR2 | 120.0° | 119.9° |
| C21 | C20 | O24 | 120.0° | 119.9° |
| C20 | O24 | H241 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR3 | C13 | C11 | O12 | 0.0° | 0.0° |
| BR3 | C13 | C11 | C14 | 180.0° | 179.8° |
| BR3 | C13 | C11 | C10 | 180.0° | 180.0° |
| BR3 | C13 | C14 | C08 | 180.0° | 179.7° |
| BR3 | C13 | C14 | H141 | 0.0° | 0.2° |
| O12 | C11 | C13 | C10 | 180.0° | 180.0° |
| O12 | C11 | C13 | C14 | 180.0° | 179.7° |
| O12 | C11 | C10 | BR4 | 0.0° | 0.0° |
| O12 | C11 | C10 | C09 | 180.0° | 180.0° |
| C11 | C13 | C14 | C08 | 0.0° | 0.6° |
| C13 | C11 | C10 | BR4 | 180.0° | 180.0° |
| C13 | C11 | C10 | C09 | 0.0° | 0.0° |
| C11 | C13 | C14 | H141 | 180.0° | 180.0° |
| C14 | C13 | C11 | C10 | 0.0° | 0.3° |
| C13 | C14 | C08 | H141 | 180.0° | 179.4° |
| C13 | C14 | C08 | C09 | 0.1° | 0.6° |
| C13 | C14 | C08 | C07 | 180.0° | 179.7° |
| C11 | C10 | BR4 | C09 | 179.9° | 180.0° |
| C11 | C10 | C09 | C08 | 0.1° | 0.0° |
| C11 | C10 | C09 | H091 | 179.9° | 179.9° |
| C14 | C08 | C09 | C10 | 0.1° | 0.3° |
| C14 | C08 | C09 | C07 | 179.9° | 179.7° |
| C14 | C08 | C07 | C05 | 36.8° | 0.2° |
| C14 | C08 | C07 | C17 | 150.4° | 179.7° |
| C14 | C08 | C09 | H091 | 179.9° | 179.8° |
| C01 | C02 | C03 | H021 | 180.0° | 179.7° |
| C02 | C01 | C06 | H011 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C01 | C02 | C03 | H031 | 180.0° | 180.0° |
| C02 | C01 | C06 | H061 | 179.9° | 180.0° |
| C03 | C02 | C01 | C06 | 0.1° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C02 | C03 | C04 | S26 | 180.0° | 180.0° |
| C03 | C02 | C01 | H011 | 179.9° | 180.0° |
| C01 | C06 | C05 | H061 | 180.0° | 180.0° |
| C01 | C06 | C05 | C04 | 0.1° | 0.0° |
| C01 | C06 | C05 | C07 | 180.0° | 180.0° |
| C06 | C01 | C02 | H021 | 179.9° | 179.7° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C03 | C04 | S26 | O27 | 28.6° | 83.6° |
| C03 | C04 | C05 | S26 | 180.0° | 180.0° |
| C03 | C04 | C05 | C07 | 180.0° | 180.0° |
| C03 | C04 | S26 | O28 | 140.7° | 143.5° |
| C03 | C04 | S26 | O29 | 95.3° | 30.0° |
| C04 | C03 | C02 | H021 | 179.9° | 179.7° |
| C06 | C05 | C04 | C07 | 179.9° | 180.0° |
| C06 | C05 | C04 | S26 | 180.0° | 180.0° |
| C06 | C05 | C07 | C08 | 68.2° | 105.0° |
| C06 | C05 | C07 | C17 | 104.7° | 74.9° |
| C05 | C06 | C01 | H011 | 179.9° | 180.0° |
| O27 | S26 | C04 | C05 | 151.4° | 96.5° |
| O27 | S26 | C04 | O28 | 112.1° | 132.9° |
| O27 | S26 | C04 | O29 | 123.9° | 113.6° |
| O27 | S26 | O28 | O29 | 118.3° | 123.0° |
| O27 | S26 | O29 | H3 | 0.0° | 66.4° |
| BR4 | C10 | C09 | C08 | 180.0° | 180.0° |
| BR4 | C10 | C09 | H091 | 0.0° | 0.0° |
| C10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C10 | C09 | C08 | C07 | 180.0° | 180.0° |
| C04 | C05 | C07 | C08 | 111.9° | 75.0° |
| C05 | C04 | S26 | O28 | 39.3° | 36.4° |
| C05 | C04 | S26 | O29 | 84.7° | 150.0° |
| C04 | C05 | C07 | C17 | 75.3° | 105.0° |
| C05 | C04 | C03 | H031 | 180.0° | 180.0° |
| C04 | C05 | C06 | H061 | 179.9° | 180.0° |
| S26 | C04 | C05 | C07 | 0.0° | 0.0° |
| C04 | S26 | O28 | O29 | 123.4° | 114.1° |
| S26 | C04 | C03 | H031 | 0.0° | 0.0° |
| C04 | S26 | O29 | H3 | 124.0° | 179.9° |
| C09 | C08 | C07 | C05 | 143.2° | 180.0° |
| C09 | C08 | C07 | C17 | 29.7° | 0.0° |
| C09 | C08 | C14 | H141 | 179.9° | 180.0° |
| C08 | C07 | C05 | C17 | 172.9° | 179.9° |
| C08 | C07 | C17 | C18 | 27.0° | 65.0° |
| C08 | C07 | C17 | C22 | 153.0° | 115.3° |
| C07 | C08 | C09 | H091 | 0.0° | 0.1° |
| C07 | C08 | C14 | H141 | 0.0° | 0.3° |
| C05 | C07 | C17 | C18 | 160.2° | 115.0° |
| C05 | C07 | C17 | C22 | 19.9° | 64.7° |
| C07 | C05 | C06 | H061 | 0.0° | 0.0° |
| O28 | S26 | O29 | H3 | 112.1° | 66.5° |
| C07 | C17 | C18 | C22 | 180.0° | 179.7° |
| C07 | C17 | C18 | C19 | 180.0° | 180.0° |
| C07 | C17 | C22 | C21 | 180.0° | 179.7° |
| C07 | C17 | C18 | H181 | 0.0° | 0.0° |
| C07 | C17 | C22 | H221 | 0.0° | 0.1° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C18 | C17 | C22 | C21 | 0.0° | 0.6° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | BR1 | 180.0° | 180.0° |
| C18 | C17 | C22 | H221 | 179.9° | 179.8° |
| C22 | C17 | C18 | C19 | 0.0° | 0.3° |
| C17 | C22 | C21 | H221 | 180.0° | 179.6° |
| C17 | C22 | C21 | C20 | 0.0° | 0.6° |
| C17 | C22 | C21 | BR2 | 180.0° | 179.7° |
| C22 | C17 | C18 | H181 | 180.0° | 179.7° |
| C18 | C19 | C20 | BR1 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C18 | C19 | C20 | O24 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.0° | 0.2° |
| C22 | C21 | C20 | BR2 | 180.0° | 179.8° |
| C22 | C21 | C20 | O24 | 180.0° | 179.8° |
| C19 | C20 | C21 | O24 | 180.0° | 180.0° |
| C19 | C20 | C21 | BR2 | 180.0° | 180.0° |
| C20 | C19 | C18 | H181 | 180.0° | 180.0° |
| C19 | C20 | O24 | H241 | 180.0° | 90.0° |
| BR1 | C19 | C20 | C21 | 180.0° | 180.0° |
| BR1 | C19 | C20 | O24 | 0.0° | 0.0° |
| BR1 | C19 | C18 | H181 | 0.0° | 0.0° |
| C20 | C21 | C22 | H221 | 179.9° | 179.8° |
| C21 | C20 | O24 | H241 | 0.0° | 90.0° |
| BR2 | C21 | C20 | O24 | 0.0° | 0.0° |
| BR2 | C21 | C22 | H221 | 0.1° | 0.0° |
| H021 | C02 | C01 | H011 | 0.1° | 0.3° |
| H021 | C02 | C03 | H031 | 0.1° | 0.2° |
| H011 | C01 | C06 | H061 | 0.1° | 0.1° |
