ED | ||||||||
Number & Atom | Inon | Inon cation | Inon anion | |||||
1 | C | 6.48916 | 6.47821 | 6.50282 | −0.01095 | −0.01366 | −0.14953 | −0.18664 |
2 | C | 5.14570 | 5.09850 | 5.20861 | −0.04720 | −0.06291 | −0.64469 | −0.85935 |
3 | C | 5.26178 | 5.26936 | 5.22846 | 0.00758 | 0.03333 | 0.10352 | 0.45521 |
4 | C | 7.16667 | 7.15542 | 7.16149 | −0.01126 | 0.00518 | −0.15375 | 0.07080 |
5 | C | 6.43465 | 6.41462 | 6.43607 | −0.02004 | −0.00142 | −0.27366 | −0.01938 |
6 | C | 6.19026 | 6.15136 | 6.21677 | −0.03890 | −0.02651 | −0.53128 | −0.36207 |
7 | H | 0.87250 | 0.84223 | 0.89376 | −0.03026 | −0.02126 | −0.41335 | −0.29041 |
8 | H | 0.85120 | 0.83917 | 0.85431 | −0.01202 | −0.00311 | −0.16424 | −0.04249 |
9 | H | 0.88906 | 0.87481 | 0.89209 | −0.01425 | −0.00303 | −0.19467 | −0.04136 |
10 | H | 0.87597 | 0.84427 | 0.89721 | −0.03170 | −0.02124 | −0.43297 | −0.29015 |
11 | H | 0.87670 | 0.84090 | 0.90115 | −0.03580 | −0.02445 | −0.48895 | −0.33393 |
12 | C | 5.92305 | 5.84689 | 5.98639 | −0.07615 | −0.06334 | −1.04021 | −0.86524 |
13 | C | 6.56156 | 6.59484 | 6.55563 | 0.03328 | 0.00593 | 0.45461 | 0.08101 |
14 | N | 6.90740 | 6.75315 | 7.01710 | −0.15424 | −0.10971 | −2.10683 | −1.49851 |
15 | N | 7.38381 | 7.40233 | 7.36453 | 0.01852 | 0.01928 | 0.25304 | 0.26334 |
16 | C | 5.38587 | 5.37614 | 5.39313 | −0.00973 | −0.00726 | −0.13289 | −0.09924 |
17 | C | 6.59363 | 6.54798 | 6.66084 | −0.04565 | −0.06721 | −0.62354 | −0.91803 |
18 | C | 5.86054 | 5.88252 | 5.83060 | 0.02199 | 0.02993 | 0.30031 | 0.40889 |
19 | N | 7.41681 | 7.38267 | 7.45092 | −0.03414 | −0.03411 | −0.46634 | −0.46593 |
20 | C | 5.32033 | 5.30466 | 5.34046 | −0.01568 | −0.02013 | −0.21412 | −0.27496 |
21 | H | 0.86216 | 0.82024 | 0.89442 | −0.04192 | −0.03226 | −0.57261 | −0.44062 |
22 | H | 0.66261 | 0.63714 | 0.68186 | −0.02546 | −0.01925 | −0.34781 | −0.26301 |
23 | C | 6.23551 | 6.21534 | 6.32340 | −0.02017 | −0.08789 | −0.27550 | −1.20051 |
24 | C | 6.23838 | 6.25339 | 6.25052 | 0.01501 | −0.01214 | 0.20503 | −0.16584 |
25 | C | 5.64173 | 5.65178 | 5.58817 | 0.01005 | 0.05355 | 0.13733 | 0.73151 |
26 | C | 6.45820 | 6.46157 | 6.45730 | 0.00337 | 0.00090 | 0.04606 | 0.01227 |
27 | C | 5.71726 | 5.68002 | 5.86597 | −0.03724 | −0.14871 | −0.50866 | −2.03125 |
28 | C | 5.89677 | 5.84612 | 5.85100 | −0.05065 | 0.04577 | −0.69180 | 0.62522 |
29 | H | 0.87109 | 0.85749 | 0.89748 | −0.01360 | −0.02640 | −0.18573 | −0.36058 |
30 | H | 0.87340 | 0.84394 | 0.91117 | −0.02946 | −0.03777 | −0.40238 | −0.51595 |
31 | H | 0.87329 | 0.84323 | 0.91203 | −0.03006 | −0.03874 | −0.41064 | −0.52920 |
32 | H | 0.86805 | 0.85083 | 0.89840 | −0.01722 | −0.03036 | −0.23519 | −0.41463 |
33 | C | 6.53859 | 6.47041 | 6.65143 | −0.06818 | −0.11284 | −0.93125 | −1.54129 |
34 | H | 0.82777 | 0.80376 | 0.85930 | −0.02400 | −0.03154 | −0.32785 | −0.43077 |
35 | H | 0.83917 | 0.82006 | 0.86461 | −0.01911 | −0.02544 | −0.26103 | −0.34743 |
36 | H | 0.84472 | 0.82694 | 0.86799 | −0.01778 | −0.02327 | −0.24286 | −0.31781 |
37 | H | 0.86782 | 0.82844 | 0.89953 | −0.03937 | −0.03172 | −0.53782 | −0.43323 |
38 | O | 8.47689 | 8.38923 | 8.53308 | −0.08766 | −0.05620 | −1.19738 | −0.76760 |