| Species | Internuclear distance Re, Å | Valence angle, Deg | Torsion angle, Deg | Atom | Charge, a.u | |||
| AXAX | O7-C5 | 1.433 | O1-C4-O7 | 112.0 | O1-C4-O7-C5 | 61.5 | O1 | ?0.15 |
|
| C4-O7 | 1.419 | C4-O7-C5 | 113.8 | C4-O7-C5-C2 | 60.3 | N11 | ?0.19 |
|
| O10-C9 | 1.403 | O10-C9-C5 | 117.3 | O10-C9-C5-C2 | 64.5 | N22 | ?0.33 |
|
| O12-C2 | 1.438 | O12-C2-C6 | 111.8 | O12-C2-C6-O8 | 59.5 | O10 | ?0.28 |
|
| O8-C6 | 1.421 | O8-C6-C3 | 112.2 | O8-C6-C3-N11 | 56.6 | O7 | ?0.02 |
|
| O1-C4 | 1.408 | O1-C4-C3 | 109.2 | O1-C4-C3-N11 | 53.8 | O8 | ?0.17 |
|
| C15-O12 | 1.400 | C2-O12-C15 | 119.2 | C2-O12-C15-O18 | 100.2 | O12 | 0.31 |
|
| C15-O18 | 1.423 | C15-O18-C16 | 114.3 | C15-O18-C16-C20 | ?174.1 | O23 | ?0.10 |
|
| C16−O18 | 1.439 |
|
|
|
| C4 | ?0.64 |
|
| O21-C20 | 1.412 | O21-C20-C16 | 111.3 | O21-C20-C16-C13 | 68.2 | O19 | ?0.24 |
|
| O23-C13 | 1.411 | O23-C13-C17 | 109.6 | O23-C13-C17-O19 | 48.0 |
|
|
|
| O19-C17 | 1.439 | O19-C17-C4 | 150.5 | O19-C17-C4-N22 | ?75.4 |
|
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| AXAXNa+ | O7-C5 | 1.448 | O1-C4-O7 | 111.3 | O1-C4-O7-C5 | 69.2 | O1 | ?0.41 |
|
| C4-O7 | 1.382 | C4-O7-C5 | 117.2 | C4-O7-C5-C2 | 53.8 | N11 | ?0.46 |
|
| O10-C9 | 1.395 | O10-C9-C5 | 115.8 | O10-C9-C5-C2 | 67.0 | Na+ | 0.83 |
|
| O12-C2 | 1.426 | O12-C2-C6 | 111.3 | O12-C2-C6-O8 | 60.0 | N22 | ?0.34 |
|
| O8-C6 | 1.412 | O8-C6-C3 | 110.9 | O8-C6-C3-N11 | 52.8 | O10 | ?0.26 |
|
| O1-C4 | 1.460 | O1-C4-C3 | 108.2 | O1-C4-C3-N11 | 50.9 | O7 | 0.03 |
|
| C15-O12 | 1.412 | C2-O12-C15 | 117.9 | C2-O12-C16-O18 | 125.1 | O8 | ?0.15 |
|
| O18-C15 | 1.417 | O18-C15-C14 | 111.5 | O18-C15-C14-N22 | 178.3 | O18 | 0.11 |
|
| C16-O18 | 1.445 | C15-O18-C16 | 115.9 | C15-O18-C16-C20 | 177.3 | O21 | ?0.13 |
|
| O21-C20 | 1.402 | O21-C20-C16 | 114.4 | O21-C20-C16-C13 | 70.3 | O23 | ?0.18 |
|
| O23-C13 | 1.421 | O23-C13-C17 | 109.7 | O23-C13-C17-O19 | 48.0 | O19 | ?0.24 |
|
| Na+-O1 | 2.227 | O1-Na+-N11 | 76.7 | O1-Na+-N11-C3 | 22.4 | C4 | ?0.58 |
|
| Na+-N11 | 2.335 |
|
| C4-O1-Na+-N11 | 3.5 |
|
|
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| O8-H29…O18 | 1.853 |
|
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|
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| AYAY | C5-O9 | 1.429 | C5-O9-C13 | 117.4 | C5-O9-C13-O18 | 84.0 | O7 | 0.13 |
|
| C13-O7 | 1.398 |
|
|
|
| O9 | 0.09 |
|
| C3-O7 | 1.439 | C3-O7-C5 | 115.2 | C3-O7-C5-C4 | -54.8 | O10 | ?0.16 |
|
| C5-O7 | 1.400 |
|
|
|
| O18 | ?0.01 |
|
| C13-O18 | 1.434 | C13-O18-C17 | 114.8 | C13-O18-C17-C16 | -59.1 | N12 | ?0.39 |
|
| C17-O18 | 1.428 |
|
|
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| N23 | ?0.30 |
|
| O10-H32…O8 | 1.865 |
|
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| O20-H43…O22 | 1.820 |
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| AYAYNa+ | C5-O9 | 1.453 | C5-O9-C13 | 114.6 | C5-O9-C13-O18 | 103.3 | O7 | 0.19 |
|
| C13-O7 | 1.406 |
|
|
|
| O9 | 0.06 |
|
| C3-O7 | 1.446 | C3-O7-C5 | 115.4 | C3-O7-C5-C4 | -53.2 | O10 | ?0.12 |
|
| C5-O7 | 1.382 |
|
|
|
| O18 | ?0.18 |
|
| C13-O18 | 1.462 | C13-O18-C17 | 116.7 | C13-O18-C17-C16 | -59.7 | N12 | ?0.49 |
|
| C17-O18 | 1.450 | N12-Na+-O18 | 129.2 | N12-Na+-O9-O18 | 162.3 | N23 | ?0.19 |
|
| O10-H32…O8 | 1.853 | N12-Na+-O9 | 73.1 |
|
| Na+ | 0.83 |
|
| O20-H43…O22 | 1.864 | O9-Na+-O18 | 58.9 |
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| Na+-O9 | 2.335 |
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| Na+-O18 | 2.253 |
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| Na+-N | 2.347 |
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