WJE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.24Å | |
| C03 | C02 | sing | 1.50Å | 1.51Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.50Å | 1.48Å | |
| C06 | C05 | doub | 1.36Å | 1.41Å | Aromatic |
| C08 | O07 | sing | 1.35Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| BR11 | C10 | sing | 1.89Å | 1.96Å | |
| C12 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| O13 | C12 | sing | 1.36Å | 1.38Å | |
| C14 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| BR15 | C14 | sing | 1.89Å | 1.92Å | |
| C16 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| O07 | C06 | sing | 1.34Å | 1.40Å | Aromatic |
| C17 | C06 | sing | 1.48Å | 1.44Å | |
| C18 | C17 | doub | 1.38Å | 1.40Å | |
| N19 | C18 | sing | 1.36Å | 1.39Å | |
| C20 | N19 | sing | 1.40Å | 1.46Å | |
| C21 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C17 | sing | 1.42Å | 1.48Å | |
| C05 | C16 | sing | 1.45Å | 1.47Å | Aromatic |
| C08 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| O13 | H131 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 115.8° | 119.5° |
| O01 | C02 | C17 | 122.3° | 119.5° |
| C02 | C03 | C04 | 112.5° | 112.0° |
| C03 | C02 | C17 | 121.9° | 121.0° |
| C02 | C03 | H032 | 108.7° | 109.0° |
| C02 | C03 | H031 | 108.7° | 109.0° |
| C03 | C04 | C05 | 116.3° | 109.7° |
| C04 | C03 | H032 | 108.7° | 109.0° |
| C04 | C03 | H031 | 108.7° | 108.9° |
| C03 | C04 | H042 | 107.7° | 109.5° |
| C03 | C04 | H041 | 107.7° | 109.5° |
| C04 | C05 | C06 | 119.4° | 123.4° |
| C04 | C05 | C16 | 134.8° | 130.2° |
| C05 | C04 | H042 | 107.7° | 109.4° |
| C05 | C04 | H041 | 107.7° | 109.4° |
| C05 | C06 | O07 | 109.2° | 109.8° |
| C05 | C06 | C17 | 125.3° | 120.6° |
| C06 | C05 | C16 | 105.7° | 106.4° |
| O07 | C08 | C09 | 128.1° | 132.9° |
| C08 | O07 | C06 | 109.0° | 110.7° |
| O07 | C08 | C16 | 109.3° | 107.7° |
| C08 | C09 | C10 | 117.6° | 120.2° |
| C09 | C08 | C16 | 122.7° | 119.4° |
| C08 | C09 | H091 | 121.2° | 119.8° |
| C09 | C10 | BR11 | 119.6° | 119.7° |
| C09 | C10 | C12 | 121.9° | 120.6° |
| C10 | C09 | H091 | 121.2° | 119.9° |
| BR11 | C10 | C12 | 118.5° | 119.7° |
| C10 | C12 | O13 | 121.2° | 119.9° |
| C10 | C12 | C14 | 118.7° | 120.2° |
| O13 | C12 | C14 | 120.0° | 119.9° |
| C12 | O13 | H131 | 109.5° | 114.1° |
| C12 | C14 | BR15 | 119.2° | 120.2° |
| C12 | C14 | C16 | 122.5° | 119.7° |
| BR15 | C14 | C16 | 118.3° | 120.1° |
| C14 | C16 | C05 | 136.6° | 134.7° |
| C14 | C16 | C08 | 116.7° | 119.9° |
| O07 | C06 | C17 | 125.5° | 129.6° |
| C06 | C17 | C18 | 128.8° | 121.8° |
| C06 | C17 | C02 | 115.1° | 116.4° |
| C17 | C18 | N19 | 123.2° | 120.0° |
| C18 | C17 | C02 | 116.1° | 121.8° |
| C17 | C18 | H181 | 118.4° | 120.0° |
| C18 | N19 | C20 | 127.3° | 120.1° |
| N19 | C18 | H181 | 118.4° | 119.9° |
| C18 | N19 | H191 | 116.3° | 120.0° |
| N19 | C20 | C21 | 118.0° | 120.0° |
| N19 | C20 | C25 | 123.1° | 120.1° |
| C20 | N19 | H191 | 116.4° | 120.0° |
| C20 | C21 | C22 | 119.3° | 119.9° |
| C21 | C20 | C25 | 118.9° | 119.9° |
| C20 | C21 | H211 | 120.4° | 120.0° |
| C21 | C22 | C23 | 121.2° | 120.1° |
| C22 | C21 | H211 | 120.4° | 120.1° |
| C21 | C22 | H221 | 119.4° | 119.9° |
| C22 | C23 | C24 | 119.6° | 120.2° |
| C23 | C22 | H221 | 119.4° | 120.0° |
| C22 | C23 | H231 | 120.2° | 119.9° |
| C23 | C24 | C25 | 119.3° | 120.1° |
| C24 | C23 | H231 | 120.2° | 119.9° |
| C23 | C24 | H241 | 120.4° | 120.0° |
| C24 | C25 | C20 | 121.7° | 119.9° |
| C25 | C24 | H241 | 120.3° | 119.9° |
| C24 | C25 | H251 | 119.2° | 120.0° |
| C05 | C16 | C08 | 106.8° | 105.4° |
| C20 | C25 | H251 | 119.1° | 120.1° |
| H032 | C03 | H031 | 109.5° | 108.9° |
| H042 | C04 | H041 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C17 | 179.8° | 179.9° |
| O01 | C02 | C03 | C04 | 149.7° | 141.2° |
| O01 | C02 | C17 | C06 | 170.2° | 170.6° |
| O01 | C02 | C17 | C18 | 10.3° | 9.5° |
| O01 | C02 | C03 | H032 | 29.3° | 98.2° |
| O01 | C02 | C03 | H031 | 89.8° | 20.6° |
| C02 | C03 | C04 | H032 | 120.5° | 120.6° |
| C02 | C03 | C04 | H031 | 120.4° | 120.6° |
| C02 | C03 | C04 | C05 | 35.5° | 46.2° |
| C03 | C02 | C17 | C06 | 9.6° | 9.3° |
| C03 | C02 | C17 | C18 | 169.9° | 170.6° |
| C02 | C03 | H032 | H031 | 118.6° | 118.8° |
| C02 | C03 | C04 | H042 | 85.4° | 166.3° |
| C02 | C03 | C04 | H041 | 156.6° | 73.8° |
| C03 | C04 | C05 | H042 | 121.0° | 120.1° |
| C03 | C04 | C05 | H041 | 121.0° | 120.1° |
| C03 | C04 | C05 | C06 | 22.5° | 30.5° |
| C04 | C03 | C02 | C17 | 30.1° | 38.7° |
| C03 | C04 | C05 | C16 | 158.0° | 149.6° |
| C04 | C03 | H032 | H031 | 118.6° | 118.7° |
| C03 | C04 | H042 | H041 | 116.9° | 119.9° |
| C04 | C05 | C06 | C16 | 179.6° | 179.9° |
| C04 | C05 | C16 | C14 | 0.5° | 0.8° |
| C04 | C05 | C06 | O07 | 179.7° | 178.6° |
| C04 | C05 | C06 | C17 | 0.2° | 1.4° |
| C04 | C05 | C16 | C08 | 179.7° | 179.1° |
| C05 | C04 | C03 | H032 | 156.0° | 74.4° |
| C05 | C04 | C03 | H031 | 84.9° | 166.9° |
| C05 | C04 | H042 | H041 | 116.9° | 119.8° |
| C05 | C06 | O07 | C08 | 0.0° | 1.3° |
| C06 | C05 | C16 | C14 | 180.0° | 179.3° |
| C05 | C06 | O07 | C17 | 180.0° | 179.9° |
| C05 | C06 | C17 | C18 | 173.9° | 169.5° |
| C05 | C06 | C17 | C02 | 6.7° | 10.6° |
| C06 | C05 | C16 | C08 | 0.1° | 0.8° |
| C06 | C05 | C04 | H042 | 98.5° | 150.6° |
| C06 | C05 | C04 | H041 | 143.5° | 89.6° |
| O07 | C08 | C09 | C16 | 179.9° | 180.0° |
| O07 | C08 | C09 | C10 | 180.0° | 179.9° |
| O07 | C08 | C16 | C14 | 180.0° | 179.9° |
| C08 | O07 | C06 | C17 | 180.0° | 178.6° |
| O07 | C08 | C16 | C05 | 0.1° | 0.0° |
| O07 | C08 | C09 | H091 | 0.0° | 0.1° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | BR11 | 180.0° | 179.7° |
| C08 | C09 | C10 | C12 | 0.1° | 0.0° |
| C09 | C08 | C16 | C14 | 0.1° | 0.0° |
| C09 | C08 | O07 | C06 | 180.0° | 179.2° |
| C09 | C08 | C16 | C05 | 180.0° | 180.0° |
| C09 | C10 | BR11 | C12 | 179.9° | 179.7° |
| C09 | C10 | C12 | O13 | 179.9° | 180.0° |
| C09 | C10 | C12 | C14 | 0.1° | 0.0° |
| C10 | C09 | C08 | C16 | 0.1° | 0.0° |
| BR11 | C10 | C12 | O13 | 0.2° | 0.2° |
| BR11 | C10 | C12 | C14 | 180.0° | 179.7° |
| BR11 | C10 | C09 | H091 | 0.0° | 0.3° |
| C10 | C12 | O13 | C14 | 179.8° | 180.0° |
| C10 | C12 | C14 | BR15 | 180.0° | 180.0° |
| C10 | C12 | C14 | C16 | 0.1° | 0.0° |
| C12 | C10 | C09 | H091 | 179.9° | 180.0° |
| C10 | C12 | O13 | H131 | 180.0° | 89.9° |
| O13 | C12 | C14 | BR15 | 0.2° | 0.0° |
| O13 | C12 | C14 | C16 | 179.9° | 180.0° |
| C12 | C14 | BR15 | C16 | 179.9° | 180.0° |
| C12 | C14 | C16 | C05 | 179.9° | 180.0° |
| C12 | C14 | C16 | C08 | 0.1° | 0.0° |
| C14 | C12 | O13 | H131 | 0.2° | 90.0° |
| BR15 | C14 | C16 | C05 | 0.2° | 0.1° |
| BR15 | C14 | C16 | C08 | 180.0° | 180.0° |
| C14 | C16 | C05 | C08 | 179.8° | 179.9° |
| O07 | C06 | C17 | C18 | 6.1° | 10.6° |
| O07 | C06 | C17 | C02 | 173.4° | 169.3° |
| O07 | C06 | C05 | C16 | 0.1° | 1.3° |
| C06 | O07 | C08 | C16 | 0.1° | 0.8° |
| C06 | C17 | C18 | C02 | 179.5° | 180.0° |
| C06 | C17 | C18 | N19 | 179.9° | 175.4° |
| C17 | C06 | C05 | C16 | 179.9° | 178.6° |
| C06 | C17 | C18 | H181 | 0.1° | 4.6° |
| C17 | C18 | N19 | H181 | 180.0° | 180.0° |
| C17 | C18 | N19 | C20 | 173.6° | 174.2° |
| C17 | C18 | N19 | H191 | 6.4° | 5.7° |
| C18 | N19 | C20 | H191 | 180.0° | 180.0° |
| C18 | N19 | C20 | C21 | 0.9° | 0.3° |
| N19 | C18 | C17 | C02 | 0.4° | 4.6° |
| C18 | N19 | C20 | C25 | 179.1° | 180.0° |
| N19 | C20 | C21 | C25 | 180.0° | 179.7° |
| N19 | C20 | C21 | C22 | 180.0° | 180.0° |
| N19 | C20 | C25 | C24 | 180.0° | 179.8° |
| C20 | N19 | C18 | H181 | 6.4° | 5.8° |
| N19 | C20 | C21 | H211 | 0.0° | 0.1° |
| N19 | C20 | C25 | H251 | 0.0° | 0.0° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C21 | C20 | C25 | C24 | 0.0° | 0.6° |
| C20 | C21 | C22 | H221 | 179.9° | 180.0° |
| C21 | C20 | C25 | H251 | 180.0° | 179.7° |
| C21 | C20 | N19 | H191 | 179.1° | 179.7° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C21 | C20 | C25 | 0.0° | 0.3° |
| C21 | C22 | C23 | H231 | 179.9° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.0° | 0.2° |
| C23 | C22 | C21 | H211 | 180.0° | 179.9° |
| C22 | C23 | C24 | H241 | 180.0° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.7° |
| C23 | C24 | C25 | C20 | 0.0° | 0.5° |
| C24 | C23 | C22 | H221 | 179.9° | 180.0° |
| C23 | C24 | C25 | H251 | 180.0° | 179.7° |
| C24 | C25 | C20 | H251 | 180.0° | 179.7° |
| C25 | C24 | C23 | H231 | 179.9° | 179.7° |
| C02 | C17 | C18 | H181 | 179.6° | 175.4° |
| C17 | C02 | C03 | H032 | 150.5° | 81.9° |
| C17 | C02 | C03 | H031 | 90.4° | 159.3° |
| C16 | C05 | C04 | H042 | 81.0° | 29.6° |
| C16 | C05 | C04 | H041 | 37.0° | 90.3° |
| C16 | C08 | C09 | H091 | 179.9° | 180.0° |
| C25 | C20 | C21 | H211 | 180.0° | 179.8° |
| C20 | C25 | C24 | H241 | 180.0° | 179.7° |
| C25 | C20 | N19 | H191 | 0.9° | 0.0° |
| H181 | C18 | N19 | H191 | 173.5° | 174.3° |
| H211 | C21 | C22 | H221 | 0.0° | 0.0° |
| H221 | C22 | C23 | H231 | 0.1° | 0.1° |
| H231 | C23 | C24 | H241 | 0.1° | 0.0° |
| H241 | C24 | C25 | H251 | 0.0° | 0.0° |
| H032 | C03 | C04 | H042 | 35.0° | 45.7° |
| H032 | C03 | C04 | H041 | 83.0° | 165.6° |
| H031 | C03 | C04 | H042 | 154.1° | 73.1° |
| H031 | C03 | C04 | H041 | 36.1° | 46.8° |
