| Indoline dye D131 | Complex molecule | Difference | ||
| Bond lengths, Å | ||||
| C1=O1 | 1.228 | C1=O1 | 1.206 | ?0.022 |
| C1-O2 | 1.391 | C1-O2 | 1.397 | +0.006 |
| C2-C1 | 1.477 | C2-C1 | 1.476 | ?0.001 |
| C2-C4 | 1.417 | C2-C4 | 1.429 | +0.012 |
| C4≡N2 | 1.168 |
| 1.165 | ?0.003 |
| C2-C3 | 1.366 | C2-C3 | 1.373 | +0.007 |
| C3-C11 | 1.442 | C3-C11 | 1.439 | ?0.003 |
| C11-C10 | 1.424 | C11-C10 | 1.423 | ?0.001 |
| C11-C12 | 1.417 | C11-C12 | 1.422 | +0.005 |
| C6-N1 | 1.387 | C6-N1 | 1.380 | ?0.007 |
| C5-N1 | 1.502 | C5-N1 | 1.496 | ?0.006 |
| C16-N1 | 1.411 | C16-N1 | 1.413 | +0.002 |
| C5-C8 | 1.585 | C5-C8 | 1.578 | ?0.007 |
| C5-C13 | 1.557 | C5-C13 | 1.553 | ?0.004 |
| C17-C19 | 1.390 | C17-C19 | 1.392 | +0.002 |
| C23-C22 | 1.356 | C23-C22 | 1.363 | +0.007 |
| C24-C25 | 1.408 | C24-C25 | 1.412 | +0.004 |
| C23-C30 | 1.496 | C23-C30 | 1.496 | 0.000 |
| C30-C32 | 1.404 | C30-C32 | 1.409 | +0.005 |
| C32-C34 | 1.397 | C32-C34 | 1.399 | +0.002 |
| Bond angles, deg | ||||
| O1-C1-O2 | 122.3 | O1-C1-O2 | 122.0 | ?0.3 |
| C2-C1-O1 | 125.9 | C2-C1-O1 | 126.1 | +0.2 |
| C2-C1-O2 | 111.8 | C2-C1-O2 | 111.9 | +0.1 |
| C3-C2-C1 | 120.3 | C3-C2-C1 | 121.8 | +1.5 |
| C3-C2-C4 | 125.5 | C3-C2-C4 | 124.2 | ?1.3 |
| C2-C4-N2 | 179.2 | C2-C4-N2 | 178.7 | ?0.5 |
| C11-C3-C2 | 131.0 | C11-C3-C2 | 132.2 | +1.2 |
| C12-C11-C10 | 118.0 | C12-C11-C10 | 117.8 | ?0.2 |
| C6-C7-C8 | 110.0 | C6-C7-C8 | 109.5 | ?0.5 |
| C13-C5-C8 | 104.5 | C13-C5-C8 | 105.0 | +0.5 |
| C6-N1-C5 | 110.1 | C6-N1-C5 | 110.5 | +0.4 |
| C16-N1-C6 | 126.9 | C16-N1-C6 | 125.9 | ?1.0 |
| C16-N1-C5 | 122.4 | C16-N1-C5 | 122.5 | +0.1 |
| C18-C16-C17 | 118.1 | C18-C16-C17 | 118.2 | +0.1 |
| C23-C22-C21 | 129.9 | C23-C22-C21 | 131.0 | +0.1 |
| C30-C32-C34 | 120.3 | C30-C32-C34 | 120.7 | +0.4 |
| C30-C31-C33 | 120.3 | C30-C31-C33 | 120.7 | +0.4 |
| Dihedral angles, deg | ||||
| C10-C11-C2-C4 | ?0.3 | C10-C11-C2-C4 | ?1.3 | +1.0 |
| C10-C11-C1-O1 | ?0.2 | C10-C11-C1-O1 | ?4.4 | +4.2 |
| C17-C16-C6-C9 | ?40.5 | C17-C16-C6-C9 | ?44.4 | +3.9 |