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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C19H16 (Triphenylmethane)
1A C3
1910171554
InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H INChIKey=AAAQKTZKLRYKHR-UHFFFAOYSA-N
wB97X-D/cc-pVDZ
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7674 |
|
0.0000 |
0.0000 |
0.7674 |
| H2 |
0.0000 |
0.0000 |
1.8700 |
|
0.0000 |
0.0000 |
1.8700 |
| C3 |
0.0000 |
1.4646 |
0.3429 |
|
-1.4642 |
-0.0338 |
0.3429 |
| C4 |
1.2684 |
-0.7323 |
0.3429 |
|
0.7028 |
1.2849 |
0.3429 |
| C5 |
-1.2684 |
-0.7323 |
0.3429 |
|
0.7614 |
-1.2511 |
0.3429 |
| C6 |
0.7251 |
1.9310 |
-0.7559 |
|
-1.9472 |
0.6803 |
-0.7559 |
| C7 |
1.3098 |
-1.5934 |
-0.7559 |
|
1.5628 |
1.3462 |
-0.7559 |
| C8 |
-2.0348 |
-0.3376 |
-0.7559 |
|
0.3844 |
-2.0265 |
-0.7559 |
| C9 |
-0.7904 |
2.3723 |
1.0580 |
|
-2.3535 |
-0.8449 |
1.0580 |
| C10 |
2.4497 |
-0.5017 |
1.0580 |
|
0.4450 |
2.4606 |
1.0580 |
| C11 |
-1.6593 |
-1.8707 |
1.0580 |
|
1.9085 |
-1.6157 |
1.0580 |
| C12 |
0.6574 |
3.2731 |
-1.1335 |
|
-3.2874 |
0.5817 |
-1.1335 |
| C13 |
2.5059 |
-2.2059 |
-1.1335 |
|
2.1475 |
2.5561 |
-1.1335 |
| C14 |
-3.1633 |
-1.0672 |
-1.1335 |
|
1.1399 |
-3.1378 |
-1.1335 |
| C15 |
-0.8576 |
3.7114 |
0.6860 |
|
-3.6906 |
-0.9430 |
0.6860 |
| C16 |
3.6430 |
-1.1130 |
0.6860 |
|
1.0286 |
3.6677 |
0.6860 |
| C17 |
-2.7853 |
-2.5984 |
0.6860 |
|
2.6620 |
-2.7247 |
0.6860 |
| C18 |
-0.1326 |
4.1672 |
-0.4155 |
|
-4.1631 |
-0.2287 |
-0.4155 |
| C19 |
3.6752 |
-1.9688 |
-0.4155 |
|
1.8835 |
3.7197 |
-0.4155 |
| C20 |
-3.5427 |
-2.1984 |
-0.4155 |
|
2.2796 |
-3.4910 |
-0.4155 |
| H21 |
1.3550 |
1.2409 |
-1.3203 |
|
-1.2718 |
1.3260 |
-1.3203 |
| H22 |
0.3971 |
-1.7939 |
-1.3203 |
|
1.7842 |
0.4384 |
-1.3203 |
| H23 |
-1.7521 |
0.5530 |
-1.3203 |
|
-0.5124 |
-1.7644 |
-1.3203 |
| H24 |
-1.3676 |
2.0182 |
1.9161 |
|
-1.9861 |
-1.4138 |
1.9161 |
| H25 |
2.4316 |
0.1753 |
1.9161 |
|
-0.2313 |
2.4269 |
1.9161 |
| H26 |
-1.0640 |
-2.1934 |
1.9161 |
|
2.2174 |
-1.0131 |
1.9161 |
| H27 |
1.2315 |
3.6199 |
-1.9949 |
|
-3.6474 |
1.1477 |
-1.9949 |
| H28 |
2.5192 |
-2.8765 |
-1.9949 |
|
2.8176 |
2.5849 |
-1.9949 |
| H29 |
-3.7507 |
-0.7434 |
-1.9949 |
|
0.8298 |
-3.7325 |
-1.9949 |
| H30 |
-1.4780 |
4.4038 |
1.2585 |
|
-4.3685 |
-1.5792 |
1.2585 |
| H31 |
4.5528 |
-0.9219 |
1.2585 |
|
0.8166 |
4.5728 |
1.2585 |
| H32 |
-3.0747 |
-3.4819 |
1.2585 |
|
3.5519 |
-2.9936 |
1.2585 |
| H33 |
-0.1809 |
5.2174 |
-0.7093 |
|
-5.2118 |
-0.3012 |
-0.7093 |
| H34 |
4.6088 |
-2.4520 |
-0.7093 |
|
2.3451 |
4.6642 |
-0.7093 |
| H35 |
-4.4279 |
-2.7653 |
-0.7093 |
|
2.8668 |
-4.3630 |
-0.7093 |
Atom - Atom Distances (Å)
| |
C1 |
H2 |
C3 |
C4 |
C5 |
C6 |
C7 |
C8 |
C9 |
C10 |
C11 |
C12 |
C13 |
C14 |
C15 |
C16 |
C17 |
C18 |
C19 |
C20 |
H21 |
H22 |
H23 |
H24 |
H25 |
H26 |
H27 |
H28 |
H29 |
H30 |
H31 |
H32 |
H33 |
H34 |
H35 |
| C1 |
|
1.1026 |
1.5248 |
1.5248 |
1.5248 |
2.5642 |
2.5642 |
2.5642 |
2.5174 |
2.5174 |
2.5174 |
3.8417 |
3.8417 |
3.8417 |
3.8101 |
3.8101 |
3.8101 |
4.3339 |
4.3339 |
4.3339 |
2.7810 |
2.7810 |
2.7810 |
2.6950 |
2.6950 |
2.6950 |
4.7171 |
4.7171 |
4.7171 |
4.6711 |
4.6711 |
4.6711 |
5.4254 |
5.4254 |
5.4254 |
| H2 |
1.1026 |
| 2.1159 |
2.1159 |
2.1159 |
3.3392 |
3.3392 |
3.3392 |
2.6291 |
2.6291 |
2.6291 |
4.4907 |
4.4907 |
4.4907 |
3.9890 |
3.9890 |
3.9890 |
4.7547 |
4.7547 |
4.7547 |
3.6815 |
3.6815 |
3.6815 |
2.4383 |
2.4383 |
2.4383 |
5.4367 |
5.4367 |
5.4367 |
4.6853 |
4.6853 |
4.6853 |
5.8230 |
5.8230 |
5.8230 |
| C3 |
1.5248 |
2.1159 |
| 2.5367 |
2.5367 |
1.3967 |
3.5035 |
2.9319 |
1.4000 |
3.2216 |
3.7932 |
2.4254 |
4.6831 |
4.3123 |
2.4293 |
4.4758 |
4.9380 |
2.8102 |
5.0863 |
5.1520 |
2.1569 |
3.6799 |
2.5821 |
2.1568 |
3.1701 |
4.1217 |
3.4099 |
5.5368 |
4.9405 |
3.4149 |
5.2212 |
5.8957 |
3.9017 |
6.1391 |
6.2134 |
| C4 |
1.5248 |
2.1159 |
2.5367 |
| 2.5367 |
2.9319 |
1.3967 |
3.5035 |
3.7932 |
1.4000 |
3.2216 |
4.3123 |
2.4254 |
4.6831 |
4.9380 |
2.4293 |
4.4758 |
5.1520 |
2.8102 |
5.0863 |
2.5821 |
2.1569 |
3.6799 |
4.1217 |
2.1568 |
3.1701 |
4.9405 |
3.4099 |
5.5368 |
5.8957 |
3.4149 |
5.2212 |
6.2134 |
3.9017 |
6.1391 |
| C5 |
1.5248 |
2.1159 |
2.5367 |
2.5367 |
| 3.5035 |
2.9319 |
1.3967 |
3.2216 |
3.7932 |
1.4000 |
4.6831 |
4.3123 |
2.4254 |
4.4758 |
4.9380 |
2.4293 |
5.0863 |
5.1520 |
2.8102 |
3.6799 |
2.5821 |
2.1569 |
3.1701 |
4.1217 |
2.1568 |
5.5368 |
4.9405 |
3.4099 |
5.2212 |
5.8957 |
3.4149 |
6.1391 |
6.2134 |
3.9017 |
| C6 |
2.5642 |
3.3392 |
1.3967 |
2.9319 |
3.5035 |
| 3.5726 |
3.5726 |
2.4045 |
3.4904 |
4.8403 |
1.3958 |
4.5197 |
4.9245 |
2.7846 |
4.4564 |
5.9091 |
2.4191 |
4.9018 |
5.9482 |
1.0916 |
3.7816 |
2.8903 |
3.3951 |
3.6242 |
5.2299 |
2.1550 |
5.2788 |
5.3591 |
3.8763 |
5.1815 |
6.9135 |
3.4093 |
5.8564 |
6.9722 |
| C7 |
2.5642 |
3.3392 |
3.5035 |
1.3967 |
2.9319 |
3.5726 |
| 3.5726 |
4.8403 |
2.4045 |
3.4904 |
4.9246 |
1.3958 |
4.5197 |
5.9091 |
2.7846 |
4.4564 |
5.9482 |
2.4191 |
4.9018 |
2.8903 |
1.0916 |
3.7816 |
5.2299 |
3.3951 |
3.6242 |
5.3591 |
2.1550 |
5.2788 |
6.9135 |
3.8763 |
5.1815 |
6.9722 |
3.4093 |
5.8564 |
| C8 |
2.5642 |
3.3392 |
2.9319 |
3.5035 |
1.3967 |
3.5726 |
3.5726 |
| 3.4904 |
4.8403 |
2.4045 |
4.5197 |
4.9246 |
1.3958 |
4.4564 |
5.9091 |
2.7846 |
4.9018 |
5.9482 |
2.4191 |
3.7816 |
2.8903 |
1.0916 |
3.6242 |
5.2299 |
3.3951 |
5.2788 |
5.3591 |
2.1550 |
5.1815 |
6.9135 |
3.8763 |
5.8564 |
6.9722 |
3.4093 |
| C9 |
2.5174 |
2.6291 |
1.4000 |
3.7932 |
3.2216 |
2.4045 |
4.8403 |
3.4904 |
| 4.3311 |
4.3311 |
2.7767 |
6.0521 |
4.7184 |
1.3914 |
5.6516 |
5.3690 |
2.4136 |
6.3999 |
5.5351 |
3.3969 |
4.9420 |
3.1450 |
1.0931 |
3.9931 |
4.6538 |
3.8684 |
6.9155 |
5.2718 |
2.1540 |
6.2802 |
6.2873 |
3.4043 |
7.4532 |
6.5384 |
| C10 |
2.5174 |
2.6291 |
3.2216 |
1.4000 |
3.7932 |
3.4904 |
2.4045 |
4.8403 |
4.3311 |
| 4.3311 |
4.7184 |
2.7767 |
6.0521 |
5.3690 |
1.3914 |
5.6516 |
5.5351 |
2.4136 |
6.3999 |
3.1450 |
3.3969 |
4.9420 |
4.6538 |
1.0931 |
3.9931 |
5.2718 |
3.8684 |
6.9155 |
6.2873 |
2.1540 |
6.2802 |
6.5384 |
3.4043 |
7.4532 |
| C11 |
2.5174 |
2.6291 |
3.7932 |
3.2216 |
1.4000 |
4.8403 |
3.4904 |
2.4045 |
4.3311 |
4.3311 |
| 6.0521 |
4.7184 |
2.7767 |
5.6516 |
5.3690 |
1.3914 |
6.3999 |
5.5351 |
2.4136 |
4.9420 |
3.1450 |
3.3969 |
3.9931 |
4.6538 |
1.0931 |
6.9155 |
5.2718 |
3.8684 |
6.2802 |
6.2873 |
2.1540 |
7.4532 |
6.5384 |
3.4043 |
| C12 |
3.8417 |
4.4907 |
2.4254 |
4.3123 |
4.6831 |
1.3958 |
4.9246 |
4.5197 |
2.7767 |
4.7184 |
6.0521 |
| 5.7824 |
5.7824 |
2.4079 |
5.6091 |
7.0454 |
1.3925 |
6.0910 |
6.9349 |
2.1567 |
5.0771 |
3.6386 |
3.8698 |
4.6951 |
6.4920 |
1.0918 |
6.4827 |
6.0254 |
3.4000 |
6.2043 |
8.0796 |
2.1594 |
6.9693 |
7.9059 |
| C13 |
3.8417 |
4.4907 |
4.6831 |
2.4254 |
4.3123 |
4.5197 |
1.3958 |
4.9246 |
6.0521 |
2.7767 |
4.7184 |
5.7824 |
| 5.7824 |
7.0454 |
2.4079 |
5.6091 |
6.9349 |
1.3925 |
6.0910 |
3.6386 |
2.1567 |
5.0771 |
6.4920 |
3.8698 |
4.6951 |
6.0254 |
1.0918 |
6.4827 |
8.0796 |
3.4000 |
6.2043 |
7.9059 |
2.1594 |
6.9693 |
| C14 |
3.8417 |
4.4907 |
4.3123 |
4.6831 |
2.4254 |
4.9245 |
4.5197 |
1.3958 |
4.7184 |
6.0521 |
2.7767 |
5.7824 |
5.7824 |
| 5.6091 |
7.0454 |
2.4079 |
6.0910 |
6.9349 |
1.3925 |
5.0771 |
3.6386 |
2.1567 |
4.6951 |
6.4920 |
3.8698 |
6.4827 |
6.0254 |
1.0918 |
6.2043 |
8.0796 |
3.4000 |
6.9693 |
7.9059 |
2.1594 |
| C15 |
3.8101 |
3.9890 |
2.4293 |
4.9380 |
4.4758 |
2.7846 |
5.9091 |
4.4564 |
1.3914 |
5.3690 |
5.6516 |
2.4079 |
7.0454 |
5.6091 |
| 6.5977 |
6.5977 |
1.3953 |
7.3501 |
6.5840 |
3.8761 |
5.9923 |
3.8471 |
2.1541 |
4.9836 |
6.0351 |
3.4001 |
7.8734 |
5.9500 |
1.0918 |
7.1461 |
7.5489 |
2.1617 |
8.3556 |
7.5261 |
| C16 |
3.8101 |
3.9890 |
4.4758 |
2.4293 |
4.9380 |
4.4564 |
2.7846 |
5.9091 |
5.6516 |
1.3914 |
5.3690 |
5.6091 |
2.4079 |
7.0454 |
6.5977 |
| 6.5977 |
6.5840 |
1.3953 |
7.3501 |
3.8471 |
3.8761 |
5.9923 |
6.0351 |
2.1541 |
4.9836 |
5.9500 |
3.4001 |
7.8734 |
7.5489 |
1.0918 |
7.1461 |
7.5261 |
2.1617 |
8.3556 |
| C17 |
3.8101 |
3.9890 |
4.9380 |
4.4758 |
2.4293 |
5.9091 |
4.4564 |
2.7846 |
5.3690 |
5.6516 |
1.3914 |
7.0454 |
5.6091 |
2.4079 |
6.5977 |
6.5977 |
| 7.3501 |
6.5840 |
1.3953 |
5.9923 |
3.8471 |
3.8761 |
4.9836 |
6.0351 |
2.1541 |
7.8734 |
5.9500 |
3.4001 |
7.1461 |
7.5489 |
1.0918 |
8.3556 |
7.5261 |
2.1617 |
| C18 |
4.3339 |
4.7547 |
2.8102 |
5.1520 |
5.0863 |
2.4191 |
5.9482 |
4.9018 |
2.4136 |
5.5351 |
6.3999 |
1.3925 |
6.9349 |
6.0910 |
1.3953 |
6.5840 |
7.3501 |
| 7.2215 |
7.2215 |
3.4051 |
6.0526 |
4.0625 |
3.4029 |
5.2865 |
6.8383 |
2.1575 |
7.6903 |
6.3008 |
2.1606 |
7.1171 |
8.3647 |
1.0915 |
8.1475 |
8.1607 |
| C19 |
4.3339 |
4.7547 |
5.0863 |
2.8102 |
5.1520 |
4.9018 |
2.4191 |
5.9482 |
6.3999 |
2.4136 |
5.5351 |
6.0910 |
1.3925 |
6.9349 |
7.3501 |
1.3953 |
6.5840 |
7.2215 |
| 7.2215 |
4.0625 |
3.4051 |
6.0526 |
6.8383 |
3.4029 |
5.2865 |
6.3008 |
2.1575 |
7.6903 |
8.3647 |
2.1606 |
7.1171 |
8.1607 |
1.0915 |
8.1475 |
| C20 |
4.3339 |
4.7547 |
5.1520 |
5.0863 |
2.8102 |
5.9482 |
4.9018 |
2.4191 |
5.5351 |
6.3999 |
2.4136 |
6.9349 |
6.0910 |
1.3925 |
6.5840 |
7.3501 |
1.3953 |
7.2215 |
7.2215 |
| 6.0526 |
4.0625 |
3.4051 |
5.2865 |
6.8383 |
3.4030 |
7.6903 |
6.3008 |
2.1575 |
7.1171 |
8.3647 |
2.1606 |
8.1475 |
8.1607 |
1.0915 |
| H21 |
2.7810 |
3.6815 |
2.1569 |
2.5821 |
3.6799 |
1.0916 |
2.8903 |
3.7816 |
3.3969 |
3.1450 |
4.9420 |
2.1567 |
3.6386 |
5.0771 |
3.8761 |
3.8471 |
5.9923 |
3.4051 |
4.0625 |
6.0526 |
| 3.1823 |
3.1823 |
4.3001 |
3.5733 |
5.3028 |
2.4760 |
4.3316 |
5.5191 |
4.9679 |
4.6425 |
6.9697 |
4.3064 |
4.9597 |
7.0615 |
| H22 |
2.7810 |
3.6815 |
3.6799 |
2.1569 |
2.5821 |
3.7816 |
1.0916 |
2.8903 |
4.9420 |
3.3969 |
3.1450 |
5.0771 |
2.1567 |
3.6386 |
5.9923 |
3.8761 |
3.8471 |
6.0526 |
3.4051 |
4.0625 |
3.1823 |
| 3.1823 |
5.3028 |
4.3001 |
3.5733 |
5.5191 |
2.4760 |
4.3316 |
6.9697 |
4.9679 |
4.6425 |
7.0615 |
4.3064 |
4.9597 |
| H23 |
2.7810 |
3.6815 |
2.5821 |
3.6799 |
2.1569 |
2.8903 |
3.7816 |
1.0916 |
3.1450 |
4.9420 |
3.3969 |
3.6386 |
5.0771 |
2.1567 |
3.8471 |
5.9923 |
3.8761 |
4.0625 |
6.0526 |
3.4051 |
3.1823 |
3.1823 |
| 3.5733 |
5.3028 |
4.3001 |
4.3316 |
5.5191 |
2.4760 |
4.6425 |
6.9697 |
4.9679 |
4.9597 |
7.0615 |
4.3064 |
| H24 |
2.6950 |
2.4383 |
2.1568 |
4.1217 |
3.1701 |
3.3951 |
5.2299 |
3.6242 |
1.0931 |
4.6538 |
3.9931 |
3.8698 |
6.4920 |
4.6951 |
2.1541 |
6.0351 |
4.9836 |
3.4029 |
6.8383 |
5.2865 |
4.3001 |
5.3028 |
3.5733 |
| 4.2226 |
4.2226 |
4.9616 |
7.3730 |
5.3481 |
2.4770 |
6.6428 |
5.7964 |
4.3054 |
7.9116 |
6.2563 |
| H25 |
2.6950 |
2.4383 |
3.1701 |
2.1568 |
4.1217 |
3.6242 |
3.3951 |
5.2299 |
3.9931 |
1.0931 |
4.6538 |
4.6951 |
3.8698 |
6.4920 |
4.9836 |
2.1541 |
6.0351 |
5.2865 |
3.4029 |
6.8383 |
3.5733 |
4.3001 |
5.3028 |
4.2226 |
| 4.2226 |
5.3481 |
4.9616 |
7.3730 |
5.7964 |
2.4770 |
6.6428 |
6.2563 |
4.3054 |
7.9116 |
| H26 |
2.6950 |
2.4383 |
4.1217 |
3.1701 |
2.1568 |
5.2299 |
3.6242 |
3.3951 |
4.6538 |
3.9931 |
1.0931 |
6.4920 |
4.6951 |
3.8698 |
6.0351 |
4.9836 |
2.1541 |
6.8383 |
5.2865 |
3.4030 |
5.3028 |
3.5733 |
4.3001 |
4.2226 |
4.2226 |
| 7.3730 |
5.3481 |
4.9616 |
6.6428 |
5.7964 |
2.4770 |
7.9116 |
6.2563 |
4.3054 |
| H27 |
4.7171 |
5.4367 |
3.4099 |
4.9405 |
5.5368 |
2.1550 |
5.3591 |
5.2788 |
3.8684 |
5.2718 |
6.9155 |
1.0918 |
6.0254 |
6.4827 |
3.4001 |
5.9500 |
7.8734 |
2.1575 |
6.3008 |
7.6903 |
2.4760 |
5.5191 |
4.3316 |
4.9616 |
5.3481 |
7.3730 |
| 6.6228 |
6.6228 |
4.3059 |
6.4995 |
8.9199 |
2.4899 |
7.0659 |
8.6287 |
| H28 |
4.7171 |
5.4367 |
5.5368 |
3.4099 |
4.9405 |
5.2788 |
2.1550 |
5.3591 |
6.9155 |
3.8684 |
5.2718 |
6.4827 |
1.0918 |
6.0254 |
7.8734 |
3.4001 |
5.9500 |
7.6903 |
2.1575 |
6.3008 |
4.3316 |
2.4760 |
5.5191 |
7.3730 |
4.9616 |
5.3481 |
6.6228 |
| 6.6228 |
8.9199 |
4.3059 |
6.4995 |
8.6287 |
2.4899 |
7.0659 |
| H29 |
4.7171 |
5.4367 |
4.9405 |
5.5368 |
3.4099 |
5.3591 |
5.2788 |
2.1550 |
5.2718 |
6.9155 |
3.8684 |
6.0254 |
6.4827 |
1.0918 |
5.9500 |
7.8734 |
3.4001 |
6.3008 |
7.6903 |
2.1575 |
5.5191 |
4.3316 |
2.4760 |
5.3481 |
7.3730 |
4.9616 |
6.6228 |
6.6228 |
| 6.4995 |
8.9199 |
4.3059 |
7.0659 |
8.6287 |
2.4899 |
| H30 |
4.6711 |
4.6853 |
3.4149 |
5.8957 |
5.2212 |
3.8763 |
6.9135 |
5.1815 |
2.1540 |
6.2873 |
6.2802 |
3.4000 |
8.0796 |
6.2043 |
1.0918 |
7.5489 |
7.1461 |
2.1606 |
8.3647 |
7.1171 |
4.9679 |
6.9697 |
4.6425 |
2.4770 |
5.7964 |
6.6428 |
4.3059 |
8.9199 |
6.4995 |
| 8.0457 |
8.0457 |
2.4934 |
9.3768 |
7.9981 |
| H31 |
4.6711 |
4.6853 |
5.2212 |
3.4149 |
5.8957 |
5.1815 |
3.8763 |
6.9135 |
6.2802 |
2.1540 |
6.2873 |
6.2043 |
3.4000 |
8.0796 |
7.1461 |
1.0918 |
7.5489 |
7.1171 |
2.1606 |
8.3647 |
4.6425 |
4.9679 |
6.9697 |
6.6428 |
2.4770 |
5.7964 |
6.4995 |
4.3059 |
8.9199 |
8.0457 |
| 8.0457 |
7.9981 |
2.4934 |
9.3768 |
| H32 |
4.6711 |
4.6853 |
5.8957 |
5.2212 |
3.4149 |
6.9135 |
5.1815 |
3.8763 |
6.2873 |
6.2802 |
2.1540 |
8.0796 |
6.2043 |
3.4000 |
7.5489 |
7.1461 |
1.0918 |
8.3647 |
7.1171 |
2.1606 |
6.9697 |
4.6425 |
4.9679 |
5.7964 |
6.6428 |
2.4770 |
8.9199 |
6.4995 |
4.3059 |
8.0457 |
8.0457 |
| 9.3768 |
7.9981 |
2.4934 |
| H33 |
5.4254 |
5.8230 |
3.9017 |
6.2134 |
6.1391 |
3.4093 |
6.9722 |
5.8564 |
3.4043 |
6.5384 |
7.4532 |
2.1594 |
7.9059 |
6.9693 |
2.1617 |
7.5261 |
8.3556 |
1.0915 |
8.1607 |
8.1475 |
4.3064 |
7.0615 |
4.9597 |
4.3054 |
6.2563 |
7.9116 |
2.4899 |
8.6287 |
7.0659 |
2.4934 |
7.9981 |
9.3768 |
| 9.0422 |
9.0422 |
| H34 |
5.4254 |
5.8230 |
6.1391 |
3.9017 |
6.2134 |
5.8564 |
3.4093 |
6.9722 |
7.4532 |
3.4043 |
6.5384 |
6.9693 |
2.1594 |
7.9059 |
8.3556 |
2.1617 |
7.5261 |
8.1475 |
1.0915 |
8.1607 |
4.9597 |
4.3064 |
7.0615 |
7.9116 |
4.3054 |
6.2563 |
7.0659 |
2.4899 |
8.6287 |
9.3768 |
2.4934 |
7.9981 |
9.0422 |
| 9.0422 |
| H35 |
5.4254 |
5.8230 |
6.2134 |
6.1391 |
3.9017 |
6.9722 |
5.8564 |
3.4093 |
6.5384 |
7.4532 |
3.4043 |
7.9059 |
6.9693 |
2.1594 |
7.5261 |
8.3556 |
2.1617 |
8.1607 |
8.1475 |
1.0915 |
7.0615 |
4.9597 |
4.3064 |
6.2563 |
7.9116 |
4.3054 |
8.6287 |
7.0659 |
2.4899 |
7.9981 |
9.3768 |
2.4934 |
9.0422 |
9.0422 |
|
Maximum atom distance is 9.3768Å
between atoms H32 and H33.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.668 |
|
C1 |
C3 |
C9 |
118.724 |
|
C1 |
C4 |
C7 |
122.668 |
|
C1 |
C4 |
C10 |
118.724 |
|
C1 |
C5 |
C8 |
122.668 |
|
C1 |
C5 |
C11 |
118.724 |
|
C3 |
C1 |
C4 |
112.567 |
|
C3 |
C1 |
C5 |
112.567 |
|
C3 |
C6 |
C12 |
120.580 |
|
C3 |
C9 |
C15 |
120.980 |
|
C4 |
C1 |
C5 |
112.567 |
|
C4 |
C7 |
C13 |
120.580 |
|
C4 |
C10 |
C16 |
120.980 |
|
C5 |
C8 |
C14 |
120.580 |
|
C5 |
C11 |
C17 |
120.980 |
|
C6 |
C3 |
C9 |
118.579 |
|
C6 |
C12 |
C18 |
120.359 |
|
C7 |
C4 |
C10 |
118.579 |
|
C7 |
C13 |
C19 |
120.359 |
|
C8 |
C5 |
C11 |
118.579 |
|
C8 |
C14 |
C20 |
120.359 |
|
C9 |
C15 |
C18 |
120.024 |
|
C10 |
C16 |
C19 |
120.024 |
|
C11 |
C17 |
C20 |
120.024 |
|
C12 |
C18 |
C15 |
119.477 |
|
C13 |
C19 |
C16 |
119.477 |
|
C14 |
C20 |
C17 |
119.477 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
106.163 |
|
H2 |
C1 |
C4 |
106.163 |
|
H2 |
C1 |
C5 |
106.163 |
|
C3 |
C6 |
H21 |
119.679 |
|
C3 |
C9 |
H24 |
119.273 |
|
C4 |
C7 |
H22 |
119.679 |
|
C4 |
C10 |
H25 |
119.273 |
|
C5 |
C8 |
H23 |
119.679 |
|
C5 |
C11 |
H26 |
119.273 |
|
C6 |
C12 |
H27 |
119.563 |
|
C7 |
C13 |
H28 |
119.563 |
|
C8 |
C14 |
H29 |
119.563 |
|
C9 |
C15 |
H30 |
119.842 |
|
C10 |
C16 |
H31 |
119.842 |
|
C11 |
C17 |
H32 |
119.841 |
|
C12 |
C5 |
H21 |
26.588 |
|
C12 |
C18 |
H33 |
120.269 |
|
C13 |
C7 |
H22 |
119.740 |
|
C13 |
C19 |
H34 |
120.269 |
|
C14 |
C8 |
H23 |
119.740 |
|
C14 |
C20 |
H35 |
120.269 |
|
C15 |
C9 |
H24 |
119.745 |
|
C15 |
C18 |
H33 |
120.253 |
|
C16 |
C10 |
H25 |
119.745 |
|
C16 |
C19 |
H34 |
120.253 |
|
C17 |
C11 |
H26 |
119.745 |
|
C17 |
C20 |
H35 |
120.253 |
|
C18 |
C12 |
H27 |
120.078 |
|
C18 |
C15 |
H30 |
120.135 |
|
C19 |
C13 |
H28 |
120.078 |
|
C19 |
C16 |
H31 |
120.135 |
|
C20 |
C14 |
H29 |
120.078 |
|
C20 |
C17 |
H32 |
120.135 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.