Lawsone | Complex molecule | Difference | ||
Bond lengths, Å | ||||
C9-O1 | 1.344 | C37-O2 | 1.370 | +0.026 |
C9-C7 | 1.506 | C37-C36 | 1.502 | −0.004 |
C7=O3 | 1.221 | C36=O3 | 1.222 | +0.001 |
C9=C10 | 1.354 | C37=C38 | 1.345 | −0.009 |
C10-C8 | 1.467 | C38-C39 | 1.478 | +0.001 |
C8=O2 | 1.228 | C39=O4 | 1.227 | −0.001 |
C5-C6 | 1.407 | C45-C44 | 1.408 | +0.001 |
C5-C4 | 1.399 | C45-C43 | 1.399 | 0.000 |
C4-C2 | 1.393 | C43-C42 | 1.393 | 0.000 |
C2-C1 | 1.399 | C42-C41 | 1.399 | 0.000 |
C1-C3 | 1.394 | C41-C40 | 1.394 | 0.000 |
C3-C6 | 1.396 | C40-C44 | 1.397 | +0.001 |
Bond angles, degree | ||||
O1-C9-C7 | 112.8 | O2-C37-C36 | 116.4 | +3.6 |
O1-C9-C10 | 125.4 | O2-C37-C38 | 120.7 | −4.7 |
C9-C7-O3 | 120.4 | C37-C36-O3 | 120.4 | 0.0 |
C10-C8-O2 | 121.1 | C38-C39-O4 | 120.6 | −0.5 |
O2-C8-C6 | 121.4 | O4-C49-C44 | 121.9 | +0.5 |
C9-C10-C8 | 122.5 | C37-C38-C39 | 121.8 | −0.7 |
C10-C9-C7 | 121.9 | C38-C37-C36 | 122.5 | +0.6 |
O3-C7-C5 | 123.0 | O3-C36-C45 | 123.1 | +0.1 |
C9-C7-C5 | 116.6 | C37-C36-C45 | 116.5 | −0.1 |
C7-C5-C4 | 119.1 | C36-C45-C43 | 119.3 | +0.2 |
C4-C5-C6 | 119.9 | C43-C45-C44 | 120.0 | +0.1 |
C2-C4-C5 | 119.9 | C42-C43-C45 | 119.9 | 0.0 |
C4-C2-C1 | 120.1 | C43-C42-C41 | 120.2 | +0.1 |
C5-C6-C3 | 119.0 | C45-C44-C40 | 119.8 | +0.8 |
C6-C3-C1 | 120.0 | C44-C40-C41 | 120.0 | 0.0 |
C3-C1-C2 | 120.2 | C40-C41-C42 | 120.2 | 0.0 |