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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
HF/6-31G
Point group is C3
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.7274 |
|
-0.0000 |
-0.0000 |
0.7274 |
| H2 |
0.0000 |
0.0000 |
1.8134 |
|
-0.0000 |
-0.0000 |
1.8134 |
| C3 |
0.0000 |
1.4740 |
0.3121 |
|
0.4181 |
-1.4135 |
0.3121 |
| C4 |
1.2765 |
-0.7370 |
0.3121 |
|
1.0150 |
1.0689 |
0.3121 |
| C5 |
-1.2765 |
-0.7370 |
0.3121 |
|
-1.4332 |
0.3446 |
0.3121 |
| C6 |
0.6848 |
1.9455 |
-0.8027 |
|
1.2086 |
-1.6713 |
-0.8027 |
| C7 |
1.3424 |
-1.5658 |
-0.8027 |
|
0.8431 |
1.8823 |
-0.8027 |
| C8 |
-2.0272 |
-0.3797 |
-0.8027 |
|
-2.0516 |
-0.2110 |
-0.8027 |
| C9 |
-0.7290 |
2.3855 |
1.0755 |
|
-0.0224 |
-2.4943 |
1.0755 |
| C10 |
2.4304 |
-0.5614 |
1.0755 |
|
2.1713 |
1.2278 |
1.0755 |
| C11 |
-1.7014 |
-1.8241 |
1.0755 |
|
-2.1489 |
1.2665 |
1.0755 |
| C12 |
0.6368 |
3.2906 |
-1.1491 |
|
1.5441 |
-2.9747 |
-1.1491 |
| C13 |
2.5313 |
-2.1968 |
-1.1491 |
|
1.8042 |
2.8246 |
-1.1491 |
| C14 |
-3.1681 |
-1.0938 |
-1.1491 |
|
-3.3483 |
0.1502 |
-1.1491 |
| C15 |
-0.7765 |
3.7273 |
0.7347 |
|
0.3128 |
-3.7945 |
0.7347 |
| C16 |
3.6162 |
-1.1912 |
0.7347 |
|
3.1297 |
2.1681 |
0.7347 |
| C17 |
-2.8397 |
-2.5361 |
0.7347 |
|
-3.4425 |
1.6264 |
0.7347 |
| C18 |
-0.0922 |
4.1858 |
-0.3833 |
|
1.0990 |
-4.0400 |
-0.3833 |
| C19 |
3.6711 |
-2.0131 |
-0.3833 |
|
2.9493 |
2.9718 |
-0.3833 |
| C20 |
-3.5790 |
-2.1728 |
-0.3833 |
|
-4.0483 |
1.0682 |
-0.3833 |
| H21 |
1.2652 |
1.2695 |
-1.3985 |
|
1.5733 |
-0.8584 |
-1.3985 |
| H22 |
0.4668 |
-1.7304 |
-1.3985 |
|
-0.0433 |
1.7917 |
-1.3985 |
| H23 |
-1.7320 |
0.4609 |
-1.3985 |
|
-1.5301 |
-0.9333 |
-1.3985 |
| H24 |
-1.2659 |
2.0393 |
1.9394 |
|
-0.6354 |
-2.3146 |
1.9394 |
| H25 |
2.3990 |
0.0767 |
1.9394 |
|
2.3222 |
0.6070 |
1.9394 |
| H26 |
-1.1331 |
-2.1159 |
1.9394 |
|
-1.6868 |
1.7075 |
1.9394 |
| H27 |
1.1731 |
3.6342 |
-2.0131 |
|
2.1558 |
-3.1521 |
-2.0131 |
| H28 |
2.5608 |
-2.8330 |
-2.0131 |
|
1.6519 |
3.4431 |
-2.0131 |
| H29 |
-3.7339 |
-0.8012 |
-2.0131 |
|
-3.8078 |
-0.2909 |
-2.0131 |
| H30 |
-1.3418 |
4.4116 |
1.3382 |
|
-0.0352 |
-4.6110 |
1.3382 |
| H31 |
4.4914 |
-1.0438 |
1.3382 |
|
4.0108 |
2.2750 |
1.3382 |
| H32 |
-3.1496 |
-3.3678 |
1.3382 |
|
-3.9756 |
2.3360 |
1.3382 |
| H33 |
-0.1251 |
5.2249 |
-0.6492 |
|
1.3622 |
-5.0458 |
-0.6492 |
| H34 |
4.5875 |
-2.5041 |
-0.6492 |
|
3.6887 |
3.7026 |
-0.6492 |
| H35 |
-4.4624 |
-2.7208 |
-0.6492 |
|
-5.0509 |
1.3432 |
-0.6492 |
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 |
|
1.0860 |
1.5314 |
1.5314 |
1.5314 |
2.5681 |
2.5681 |
2.5681 |
2.5186 |
2.5186 |
2.5186 |
3.8412 |
3.8412 |
3.8412 |
3.8073 |
3.8073 |
3.8073 |
4.3317 |
4.3317 |
4.3317 |
2.7806 |
2.7806 |
2.7806 |
2.6889 |
2.6889 |
2.6889 |
4.7004 |
4.7004 |
4.7004 |
4.6514 |
4.6514 |
4.6514 |
5.4047 |
5.4047 |
5.4047 |
| H2 |
1.0860 |
| 2.1039 |
2.1039 |
2.1039 |
3.3313 |
3.3313 |
3.3313 |
2.6012 |
2.6012 |
2.6012 |
4.4732 |
4.4732 |
4.4732 |
3.9572 |
3.9572 |
3.9572 |
4.7281 |
4.7281 |
4.7281 |
3.6781 |
3.6781 |
3.6781 |
2.4035 |
2.4035 |
2.4035 |
5.4060 |
5.4060 |
5.4060 |
4.6355 |
4.6355 |
4.6355 |
5.7775 |
5.7775 |
5.7775 |
| C3 |
1.5314 |
2.1039 |
| 2.5531 |
2.5531 |
1.3907 |
3.5050 |
2.9646 |
1.3946 |
3.2607 |
3.7888 |
2.4167 |
4.6923 |
4.3320 |
2.4205 |
4.5121 |
4.9319 |
2.8011 |
5.1108 |
5.1567 |
2.1375 |
3.6623 |
2.6367 |
2.1377 |
3.2180 |
4.1012 |
3.3837 |
5.5240 |
4.9523 |
3.3886 |
5.2502 |
5.8666 |
3.8742 |
6.1477 |
6.1995 |
| C4 |
1.5314 |
2.1039 |
2.5531 |
| 2.5531 |
2.9646 |
1.3907 |
3.5050 |
3.7888 |
1.3946 |
3.2607 |
4.3320 |
2.4167 |
4.6923 |
4.9319 |
2.4205 |
4.5121 |
5.1567 |
2.8011 |
5.1108 |
2.6367 |
2.1375 |
3.6623 |
4.1012 |
2.1377 |
3.2180 |
4.9523 |
3.3837 |
5.5240 |
5.8666 |
3.3886 |
5.2502 |
6.1995 |
3.8742 |
6.1477 |
| C5 |
1.5314 |
2.1039 |
2.5531 |
2.5531 |
| 3.5050 |
2.9646 |
1.3907 |
3.2607 |
3.7888 |
1.3946 |
4.6923 |
4.3320 |
2.4167 |
4.5121 |
4.9319 |
2.4205 |
5.1108 |
5.1567 |
2.8011 |
3.6623 |
2.6367 |
2.1375 |
3.2180 |
4.1012 |
2.1377 |
5.5240 |
4.9523 |
3.3837 |
5.2502 |
5.8666 |
3.3886 |
6.1477 |
6.1995 |
3.8742 |
| C6 |
2.5681 |
3.3313 |
1.3907 |
2.9646 |
3.5050 |
| 3.5723 |
3.5723 |
2.3917 |
3.5859 |
4.8406 |
1.3898 |
4.5484 |
4.9196 |
2.7702 |
4.5602 |
5.9051 |
2.4081 |
4.9764 |
5.9427 |
1.0718 |
3.7302 |
2.8982 |
3.3664 |
3.7350 |
5.2267 |
2.1343 |
5.2743 |
5.3417 |
3.8435 |
5.2924 |
6.8933 |
3.3815 |
5.9206 |
6.9492 |
| C7 |
2.5681 |
3.3313 |
3.5050 |
1.3907 |
2.9646 |
3.5723 |
| 3.5723 |
4.8406 |
2.3917 |
3.5859 |
4.9196 |
1.3898 |
4.5484 |
5.9051 |
2.7702 |
4.5602 |
5.9427 |
2.4081 |
4.9764 |
2.8982 |
1.0718 |
3.7302 |
5.2267 |
3.3664 |
3.7350 |
5.3417 |
2.1343 |
5.2743 |
6.8933 |
3.8435 |
5.2924 |
6.9492 |
3.3815 |
5.9206 |
| C8 |
2.5681 |
3.3313 |
2.9646 |
3.5050 |
1.3907 |
3.5723 |
3.5723 |
| 3.5859 |
4.8406 |
2.3917 |
4.5484 |
4.9196 |
1.3898 |
4.5602 |
5.9051 |
2.7702 |
4.9764 |
5.9427 |
2.4081 |
3.7302 |
2.8982 |
1.0718 |
3.7350 |
5.2267 |
3.3664 |
5.2743 |
5.3417 |
2.1343 |
5.2924 |
6.8933 |
3.8435 |
5.9206 |
6.9492 |
3.3815 |
| C9 |
2.5186 |
2.6012 |
1.3946 |
3.7888 |
3.2607 |
2.3917 |
4.8406 |
3.5859 |
| 4.3204 |
4.3204 |
2.7629 |
6.0478 |
4.7962 |
1.3853 |
5.6383 |
5.3659 |
2.4031 |
6.3904 |
5.5703 |
3.3680 |
4.9489 |
3.2910 |
1.0744 |
3.9827 |
4.6013 |
3.8362 |
6.8989 |
5.3594 |
2.1330 |
6.2516 |
6.2473 |
3.3767 |
7.4262 |
6.5564 |
| C10 |
2.5186 |
2.6012 |
3.2607 |
1.3946 |
3.7888 |
3.5859 |
2.3917 |
4.8406 |
4.3204 |
| 4.3204 |
4.7962 |
2.7629 |
6.0478 |
5.3659 |
1.3853 |
5.6383 |
5.5703 |
2.4031 |
6.3904 |
3.2910 |
3.3680 |
4.9489 |
4.6013 |
1.0744 |
3.9827 |
5.3594 |
3.8362 |
6.8989 |
6.2473 |
2.1330 |
6.2516 |
6.5564 |
3.3767 |
7.4262 |
| C11 |
2.5186 |
2.6012 |
3.7888 |
3.2607 |
1.3946 |
4.8406 |
3.5859 |
2.3917 |
4.3204 |
4.3204 |
| 6.0478 |
4.7962 |
2.7629 |
5.6383 |
5.3659 |
1.3853 |
6.3904 |
5.5703 |
2.4031 |
4.9489 |
3.2910 |
3.3680 |
3.9827 |
4.6013 |
1.0744 |
6.8989 |
5.3594 |
3.8362 |
6.2516 |
6.2473 |
2.1330 |
7.4262 |
6.5564 |
3.3767 |
| C12 |
3.8412 |
4.4732 |
2.4167 |
4.3320 |
4.6923 |
1.3898 |
4.9196 |
4.5484 |
2.7629 |
4.7962 |
6.0478 |
| 5.8052 |
5.8052 |
2.3951 |
5.7019 |
7.0417 |
1.3854 |
6.1581 |
6.9431 |
2.1312 |
5.0300 |
3.6986 |
3.8373 |
4.7931 |
6.4731 |
1.0734 |
6.4766 |
6.0491 |
3.3702 |
6.3112 |
8.0534 |
2.1383 |
7.0311 |
7.8986 |
| C13 |
3.8412 |
4.4732 |
4.6923 |
2.4167 |
4.3320 |
4.5484 |
1.3898 |
4.9196 |
6.0478 |
2.7629 |
4.7962 |
5.8052 |
| 5.8052 |
7.0417 |
2.3951 |
5.7019 |
6.9431 |
1.3854 |
6.1581 |
3.6986 |
2.1312 |
5.0300 |
6.4731 |
3.8373 |
4.7931 |
6.0491 |
1.0734 |
6.4766 |
8.0534 |
3.3702 |
6.3112 |
7.8986 |
2.1383 |
7.0311 |
| C14 |
3.8412 |
4.4732 |
4.3320 |
4.6923 |
2.4167 |
4.9196 |
4.5484 |
1.3898 |
4.7962 |
6.0478 |
2.7629 |
5.8052 |
5.8052 |
| 5.7019 |
7.0417 |
2.3951 |
6.1581 |
6.9431 |
1.3854 |
5.0300 |
3.6986 |
2.1312 |
4.7931 |
6.4731 |
3.8373 |
6.4766 |
6.0491 |
1.0734 |
6.3112 |
8.0534 |
3.3702 |
7.0311 |
7.8986 |
2.1383 |
| C15 |
3.8073 |
3.9572 |
2.4205 |
4.9319 |
4.5121 |
2.7702 |
5.9051 |
4.5602 |
1.3853 |
5.3659 |
5.6383 |
2.3951 |
7.0417 |
5.7019 |
| 6.5945 |
6.5945 |
1.3887 |
7.3474 |
6.6268 |
3.8419 |
5.9902 |
4.0165 |
2.1308 |
4.9862 |
5.9768 |
3.3704 |
7.8566 |
6.0666 |
1.0733 |
7.1329 |
7.5058 |
2.1406 |
8.3377 |
7.5551 |
| C16 |
3.8073 |
3.9572 |
4.5121 |
2.4205 |
4.9319 |
4.5602 |
2.7702 |
5.9051 |
5.6383 |
1.3853 |
5.3659 |
5.7019 |
2.3951 |
7.0417 |
6.5945 |
| 6.5945 |
6.6268 |
1.3887 |
7.3474 |
4.0165 |
3.8419 |
5.9902 |
5.9768 |
2.1308 |
4.9862 |
6.0666 |
3.3704 |
7.8566 |
7.5058 |
1.0733 |
7.1329 |
7.5551 |
2.1406 |
8.3377 |
| C17 |
3.8073 |
3.9572 |
4.9319 |
4.5121 |
2.4205 |
5.9051 |
4.5602 |
2.7702 |
5.3659 |
5.6383 |
1.3853 |
7.0417 |
5.7019 |
2.3951 |
6.5945 |
6.5945 |
| 7.3474 |
6.6268 |
1.3887 |
5.9902 |
4.0165 |
3.8419 |
4.9862 |
5.9768 |
2.1308 |
7.8566 |
6.0666 |
3.3704 |
7.1329 |
7.5058 |
1.0733 |
8.3377 |
7.5551 |
2.1406 |
| C18 |
4.3317 |
4.7281 |
2.8011 |
5.1567 |
5.1108 |
2.4081 |
5.9427 |
4.9764 |
2.4031 |
5.5703 |
6.3904 |
1.3854 |
6.9431 |
6.1581 |
1.3887 |
6.6268 |
7.3474 |
| 7.2519 |
7.2519 |
3.3732 |
6.0287 |
4.1946 |
3.3735 |
5.3373 |
6.7964 |
2.1357 |
7.6785 |
6.3866 |
2.1392 |
7.1639 |
8.3288 |
1.0731 |
8.1686 |
8.1775 |
| C19 |
4.3317 |
4.7281 |
5.1108 |
2.8011 |
5.1567 |
4.9764 |
2.4081 |
5.9427 |
6.3904 |
2.4031 |
5.5703 |
6.1581 |
1.3854 |
6.9431 |
7.3474 |
1.3887 |
6.6268 |
7.2519 |
| 7.2519 |
4.1946 |
3.3732 |
6.0287 |
6.7964 |
3.3735 |
5.3373 |
6.3866 |
2.1357 |
7.6785 |
8.3288 |
2.1392 |
7.1639 |
8.1775 |
1.0731 |
8.1686 |
| C20 |
4.3317 |
4.7281 |
5.1567 |
5.1108 |
2.8011 |
5.9427 |
4.9764 |
2.4081 |
5.5703 |
6.3904 |
2.4031 |
6.9431 |
6.1581 |
1.3854 |
6.6268 |
7.3474 |
1.3887 |
7.2519 |
7.2519 |
| 6.0287 |
4.1946 |
3.3732 |
5.3373 |
6.7964 |
3.3735 |
7.6785 |
6.3866 |
2.1357 |
7.1639 |
8.3288 |
2.1392 |
8.1686 |
8.1775 |
1.0731 |
| H21 |
2.7806 |
3.6781 |
2.1375 |
2.6367 |
3.6623 |
1.0718 |
2.8982 |
3.7302 |
3.3680 |
3.2910 |
4.9489 |
2.1312 |
3.6986 |
5.0300 |
3.8419 |
4.0165 |
5.9902 |
3.3732 |
4.1946 |
6.0287 |
| 3.1043 |
3.1043 |
4.2592 |
3.7215 |
5.3248 |
2.4451 |
4.3459 |
5.4457 |
4.9152 |
4.8218 |
6.9631 |
4.2591 |
5.0832 |
7.0206 |
| H22 |
2.7806 |
3.6781 |
3.6623 |
2.1375 |
2.6367 |
3.7302 |
1.0718 |
2.8982 |
4.9489 |
3.3680 |
3.2910 |
5.0300 |
2.1312 |
3.6986 |
5.9902 |
3.8419 |
4.0165 |
6.0287 |
3.3732 |
4.1946 |
3.1043 |
| 3.1043 |
5.3248 |
4.2592 |
3.7215 |
5.4457 |
2.4451 |
4.3459 |
6.9631 |
4.9152 |
4.8218 |
7.0206 |
4.2591 |
5.0832 |
| H23 |
2.7806 |
3.6781 |
2.6367 |
3.6623 |
2.1375 |
2.8982 |
3.7302 |
1.0718 |
3.2910 |
4.9489 |
3.3680 |
3.6986 |
5.0300 |
2.1312 |
4.0165 |
5.9902 |
3.8419 |
4.1946 |
6.0287 |
3.3732 |
3.1043 |
3.1043 |
| 3.7215 |
5.3248 |
4.2592 |
4.3459 |
5.4457 |
2.4451 |
4.8218 |
6.9631 |
4.9152 |
5.0832 |
7.0206 |
4.2591 |
| H24 |
2.6889 |
2.4035 |
2.1377 |
4.1012 |
3.2180 |
3.3664 |
5.2267 |
3.7350 |
1.0744 |
4.6013 |
3.9827 |
3.8373 |
6.4731 |
4.7931 |
2.1308 |
5.9768 |
4.9862 |
3.3735 |
6.7964 |
5.3373 |
4.2592 |
5.3248 |
3.7215 |
| 4.1573 |
4.1573 |
4.9106 |
7.3488 |
5.4572 |
2.4485 |
6.5584 |
5.7573 |
4.2604 |
7.8489 |
6.2910 |
| H25 |
2.6889 |
2.4035 |
3.2180 |
2.1377 |
4.1012 |
3.7350 |
3.3664 |
5.2267 |
3.9827 |
1.0744 |
4.6013 |
4.7931 |
3.8373 |
6.4731 |
4.9862 |
2.1308 |
5.9768 |
5.3373 |
3.3735 |
6.7964 |
3.7215 |
4.2592 |
5.3248 |
4.1573 |
| 4.1573 |
5.4572 |
4.9106 |
7.3488 |
5.7573 |
2.4485 |
6.5584 |
6.2910 |
4.2604 |
7.8489 |
| H26 |
2.6889 |
2.4035 |
4.1012 |
3.2180 |
2.1377 |
5.2267 |
3.7350 |
3.3664 |
4.6013 |
3.9827 |
1.0744 |
6.4731 |
4.7931 |
3.8373 |
5.9768 |
4.9862 |
2.1308 |
6.7964 |
5.3373 |
3.3735 |
5.3248 |
3.7215 |
4.2592 |
4.1573 |
4.1573 |
| 7.3488 |
5.4572 |
4.9106 |
6.5584 |
5.7573 |
2.4485 |
7.8489 |
6.2910 |
4.2604 |
| H27 |
4.7004 |
5.4060 |
3.3837 |
4.9523 |
5.5240 |
2.1343 |
5.3417 |
5.2743 |
3.8362 |
5.3594 |
6.8989 |
1.0734 |
6.0491 |
6.4766 |
3.3704 |
6.0666 |
7.8566 |
2.1357 |
6.3866 |
7.6785 |
2.4451 |
5.4457 |
4.3459 |
4.9106 |
5.4572 |
7.3488 |
| 6.6145 |
6.6145 |
4.2614 |
6.6427 |
8.8851 |
2.4649 |
7.1552 |
8.6026 |
| H28 |
4.7004 |
5.4060 |
5.5240 |
3.3837 |
4.9523 |
5.2743 |
2.1343 |
5.3417 |
6.8989 |
3.8362 |
5.3594 |
6.4766 |
1.0734 |
6.0491 |
7.8566 |
3.3704 |
6.0666 |
7.6785 |
2.1357 |
6.3866 |
4.3459 |
2.4451 |
5.4457 |
7.3488 |
4.9106 |
5.4572 |
6.6145 |
| 6.6145 |
8.8851 |
4.2614 |
6.6427 |
8.6026 |
2.4649 |
7.1552 |
| H29 |
4.7004 |
5.4060 |
4.9523 |
5.5240 |
3.3837 |
5.3417 |
5.2743 |
2.1343 |
5.3594 |
6.8989 |
3.8362 |
6.0491 |
6.4766 |
1.0734 |
6.0666 |
7.8566 |
3.3704 |
6.3866 |
7.6785 |
2.1357 |
5.4457 |
4.3459 |
2.4451 |
5.4572 |
7.3488 |
4.9106 |
6.6145 |
6.6145 |
| 6.6427 |
8.8851 |
4.2614 |
7.1552 |
8.6026 |
2.4649 |
| H30 |
4.6514 |
4.6355 |
3.3886 |
5.8666 |
5.2502 |
3.8435 |
6.8933 |
5.2924 |
2.1330 |
6.2473 |
6.2516 |
3.3702 |
8.0534 |
6.3112 |
1.0733 |
7.5058 |
7.1329 |
2.1392 |
8.3288 |
7.1639 |
4.9152 |
6.9631 |
4.8218 |
2.4485 |
5.7573 |
6.5584 |
4.2614 |
8.8851 |
6.6427 |
| 7.9867 |
7.9867 |
2.4681 |
9.3238 |
8.0349 |
| H31 |
4.6514 |
4.6355 |
5.2502 |
3.3886 |
5.8666 |
5.2924 |
3.8435 |
6.8933 |
6.2516 |
2.1330 |
6.2473 |
6.3112 |
3.3702 |
8.0534 |
7.1329 |
1.0733 |
7.5058 |
7.1639 |
2.1392 |
8.3288 |
4.8218 |
4.9152 |
6.9631 |
6.5584 |
2.4485 |
5.7573 |
6.6427 |
4.2614 |
8.8851 |
7.9867 |
| 7.9867 |
8.0349 |
2.4681 |
9.3238 |
| H32 |
4.6514 |
4.6355 |
5.8666 |
5.2502 |
3.3886 |
6.8933 |
5.2924 |
3.8435 |
6.2473 |
6.2516 |
2.1330 |
8.0534 |
6.3112 |
3.3702 |
7.5058 |
7.1329 |
1.0733 |
8.3288 |
7.1639 |
2.1392 |
6.9631 |
4.8218 |
4.9152 |
5.7573 |
6.5584 |
2.4485 |
8.8851 |
6.6427 |
4.2614 |
7.9867 |
7.9867 |
| 9.3238 |
8.0349 |
2.4681 |
| H33 |
5.4047 |
5.7775 |
3.8742 |
6.1995 |
6.1477 |
3.3815 |
6.9492 |
5.9206 |
3.3767 |
6.5564 |
7.4262 |
2.1383 |
7.8986 |
7.0311 |
2.1406 |
7.5551 |
8.3377 |
1.0731 |
8.1775 |
8.1686 |
4.2591 |
7.0206 |
5.0832 |
4.2604 |
6.2910 |
7.8489 |
2.4649 |
8.6026 |
7.1552 |
2.4681 |
8.0349 |
9.3238 |
| 9.0524 |
9.0524 |
| H34 |
5.4047 |
5.7775 |
6.1477 |
3.8742 |
6.1995 |
5.9206 |
3.3815 |
6.9492 |
7.4262 |
3.3767 |
6.5564 |
7.0311 |
2.1383 |
7.8986 |
8.3377 |
2.1406 |
7.5551 |
8.1686 |
1.0731 |
8.1775 |
5.0832 |
4.2591 |
7.0206 |
7.8489 |
4.2604 |
6.2910 |
7.1552 |
2.4649 |
8.6026 |
9.3238 |
2.4681 |
8.0349 |
9.0524 |
| 9.0524 |
| H35 |
5.4047 |
5.7775 |
6.1995 |
6.1477 |
3.8742 |
6.9492 |
5.9206 |
3.3815 |
6.5564 |
7.4262 |
3.3767 |
7.8986 |
7.0311 |
2.1383 |
7.5551 |
8.3377 |
2.1406 |
8.1775 |
8.1686 |
1.0731 |
7.0206 |
5.0832 |
4.2591 |
6.2910 |
7.8489 |
4.2604 |
8.6026 |
7.1552 |
2.4649 |
8.0349 |
9.3238 |
2.4681 |
9.0524 |
9.0524 |
|
Maximum atom distance is 9.3238Å
between atoms H30 and H34.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.935 |
|
C1 |
C3 |
C9 |
118.726 |
|
C1 |
C4 |
C7 |
122.935 |
|
C1 |
C4 |
C10 |
118.726 |
|
C1 |
C5 |
C8 |
122.935 |
|
C1 |
C5 |
C11 |
118.726 |
|
C3 |
C1 |
C4 |
112.935 |
|
C3 |
C1 |
C5 |
112.935 |
|
C3 |
C6 |
C12 |
120.724 |
|
C3 |
C9 |
C15 |
121.084 |
|
C4 |
C1 |
C5 |
112.935 |
|
C4 |
C7 |
C13 |
120.724 |
|
C4 |
C10 |
C16 |
121.084 |
|
C5 |
C8 |
C14 |
120.724 |
|
C5 |
C11 |
C17 |
121.084 |
|
C6 |
C3 |
C9 |
118.336 |
|
C6 |
C12 |
C18 |
120.386 |
|
C7 |
C4 |
C10 |
118.336 |
|
C7 |
C13 |
C19 |
120.386 |
|
C8 |
C5 |
C11 |
118.336 |
|
C8 |
C14 |
C20 |
120.386 |
|
C9 |
C15 |
C18 |
120.069 |
|
C10 |
C16 |
C19 |
120.069 |
|
C11 |
C17 |
C20 |
120.069 |
|
C12 |
C18 |
C15 |
119.401 |
|
C13 |
C19 |
C16 |
119.401 |
|
C14 |
C20 |
C17 |
119.401 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
105.735 |
|
H2 |
C1 |
C4 |
105.735 |
|
H2 |
C1 |
C5 |
105.735 |
|
C3 |
C6 |
H21 |
119.897 |
|
C3 |
C9 |
H24 |
119.387 |
|
C4 |
C7 |
H22 |
119.897 |
|
C4 |
C10 |
H25 |
119.387 |
|
C5 |
C8 |
H23 |
119.897 |
|
C5 |
C11 |
H26 |
119.387 |
|
C6 |
C12 |
H27 |
119.553 |
|
C7 |
C13 |
H28 |
119.553 |
|
C8 |
C14 |
H29 |
119.553 |
|
C9 |
C15 |
H30 |
119.816 |
|
C10 |
C16 |
H31 |
119.816 |
|
C11 |
C17 |
H32 |
119.816 |
|
C12 |
C5 |
H21 |
26.011 |
|
C12 |
C18 |
H33 |
120.327 |
|
C13 |
C7 |
H22 |
119.377 |
|
C13 |
C19 |
H34 |
120.327 |
|
C14 |
C8 |
H23 |
119.377 |
|
C14 |
C20 |
H35 |
120.327 |
|
C15 |
C9 |
H24 |
119.529 |
|
C15 |
C18 |
H33 |
120.271 |
|
C16 |
C10 |
H25 |
119.529 |
|
C16 |
C19 |
H34 |
120.271 |
|
C17 |
C11 |
H26 |
119.529 |
|
C17 |
C20 |
H35 |
120.271 |
|
C18 |
C12 |
H27 |
120.061 |
|
C18 |
C15 |
H30 |
120.114 |
|
C19 |
C13 |
H28 |
120.061 |
|
C19 |
C16 |
H31 |
120.114 |
|
C20 |
C14 |
H29 |
120.061 |
|
C20 |
C17 |
H32 |
120.114 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.