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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
LSDA/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 |
0.7863 |
|
0.0000 |
-0.0000 |
-0.7863 |
| H2 |
0.0000 |
0.0000 |
1.9017 |
|
0.0000 |
-0.0000 |
-1.9017 |
| C3 |
0.0000 |
1.4463 |
0.3595 |
|
-0.2141 |
-1.4304 |
-0.3595 |
| C4 |
1.2525 |
-0.7232 |
0.3595 |
|
-1.1317 |
0.9006 |
-0.3595 |
| C5 |
-1.2525 |
-0.7232 |
0.3595 |
|
1.3458 |
0.5298 |
-0.3595 |
| C6 |
0.7564 |
1.9042 |
-0.7196 |
|
-1.0299 |
-1.7713 |
0.7196 |
| C7 |
1.2709 |
-1.6071 |
-0.7196 |
|
-1.0190 |
1.7775 |
0.7196 |
| C8 |
-2.0273 |
-0.2971 |
-0.7196 |
|
2.0489 |
-0.0063 |
0.7196 |
| C9 |
-0.8210 |
2.3518 |
1.0376 |
|
0.4639 |
-2.4474 |
-1.0376 |
| C10 |
2.4472 |
-0.4649 |
1.0376 |
|
-2.3515 |
0.8220 |
-1.0376 |
| C11 |
-1.6262 |
-1.8869 |
1.0376 |
|
1.8876 |
1.6255 |
-1.0376 |
| C12 |
0.6893 |
3.2389 |
-1.1148 |
|
-1.1611 |
-3.1012 |
1.1148 |
| C13 |
2.4603 |
-2.2164 |
-1.1148 |
|
-2.1052 |
2.5561 |
1.1148 |
| C14 |
-3.1496 |
-1.0225 |
-1.1148 |
|
3.2663 |
0.5451 |
1.1148 |
| C15 |
-0.8868 |
3.6840 |
0.6484 |
|
0.3318 |
-3.7747 |
-0.6484 |
| C16 |
3.6338 |
-1.0740 |
0.6484 |
|
-3.4348 |
1.6000 |
-0.6484 |
| C17 |
-2.7470 |
-2.6100 |
0.6484 |
|
3.1031 |
2.1747 |
-0.6484 |
| C18 |
-0.1308 |
4.1325 |
-0.4331 |
|
-0.4824 |
-4.1063 |
0.4331 |
| C19 |
3.6442 |
-1.9530 |
-0.4331 |
|
-3.3150 |
2.4709 |
0.4331 |
| C20 |
-3.5135 |
-2.1795 |
-0.4331 |
|
3.7973 |
1.6354 |
0.4331 |
| H21 |
1.4152 |
1.1961 |
-1.2492 |
|
-1.5767 |
-0.9734 |
1.2492 |
| H22 |
0.3282 |
-1.8237 |
-1.2492 |
|
-0.0547 |
1.8522 |
1.2492 |
| H23 |
-1.7435 |
0.6276 |
-1.2492 |
|
1.6314 |
-0.8787 |
1.2492 |
| H24 |
-1.4259 |
1.9918 |
1.8873 |
|
1.1154 |
-2.1810 |
-1.8873 |
| H25 |
2.4379 |
0.2389 |
1.8873 |
|
-2.4465 |
0.1245 |
-1.8873 |
| H26 |
-1.0120 |
-2.2308 |
1.8873 |
|
1.3311 |
2.0564 |
-1.8873 |
| H27 |
1.2936 |
3.5852 |
-1.9681 |
|
-1.8100 |
-3.3543 |
1.9681 |
| H28 |
2.4581 |
-2.9129 |
-1.9681 |
|
-1.9999 |
3.2447 |
1.9681 |
| H29 |
-3.7517 |
-0.6723 |
-1.9681 |
|
3.8099 |
0.1096 |
1.9681 |
| H30 |
-1.5353 |
4.3845 |
1.1981 |
|
0.8694 |
-4.5634 |
-1.1981 |
| H31 |
4.5647 |
-0.8626 |
1.1981 |
|
-4.3867 |
1.5288 |
-1.1981 |
| H32 |
-3.0294 |
-3.5218 |
1.1981 |
|
3.5173 |
3.0346 |
-1.1981 |
| H33 |
-0.1788 |
5.1881 |
-0.7429 |
|
-0.5911 |
-5.1574 |
0.7429 |
| H34 |
4.5825 |
-2.4392 |
-0.7429 |
|
-4.1709 |
3.0906 |
0.7429 |
| H35 |
-4.4036 |
-2.7489 |
-0.7429 |
|
4.7620 |
2.0668 |
0.7429 |
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 |
|
1.1154 |
1.5080 |
1.5080 |
1.5080 |
2.5428 |
2.5428 |
2.5428 |
2.5036 |
2.5036 |
2.5036 |
3.8183 |
3.8183 |
3.8183 |
3.7917 |
3.7917 |
3.7917 |
4.3106 |
4.3106 |
4.3106 |
2.7525 |
2.7525 |
2.7525 |
2.6857 |
2.6857 |
2.6857 |
4.7025 |
4.7025 |
4.7025 |
4.6637 |
4.6637 |
4.6637 |
5.4117 |
5.4117 |
5.4117 |
| H2 |
1.1154 |
| 2.1143 |
2.1143 |
2.1143 |
3.3271 |
3.3271 |
3.3271 |
2.6366 |
2.6366 |
2.6366 |
4.4794 |
4.4794 |
4.4794 |
3.9911 |
3.9911 |
3.9911 |
4.7483 |
4.7483 |
4.7483 |
3.6553 |
3.6553 |
3.6553 |
2.4497 |
2.4497 |
2.4497 |
5.4316 |
5.4316 |
5.4316 |
4.6985 |
4.6985 |
4.6985 |
5.8260 |
5.8260 |
5.8260 |
| C3 |
1.5080 |
2.1143 |
| 2.5051 |
2.5051 |
1.3951 |
3.4790 |
2.8834 |
1.3978 |
3.1783 |
3.7703 |
2.4211 |
4.6521 |
4.2648 |
2.4243 |
4.4317 |
4.9075 |
2.8037 |
5.0462 |
5.1107 |
2.1571 |
3.6590 |
2.5095 |
2.1599 |
3.1202 |
4.1085 |
3.4156 |
5.5193 |
4.8971 |
3.4195 |
5.1837 |
5.8790 |
3.9049 |
6.1083 |
6.1812 |
| C4 |
1.5080 |
2.1143 |
2.5051 |
| 2.5051 |
2.8834 |
1.3951 |
3.4790 |
3.7703 |
1.3978 |
3.1783 |
4.2648 |
2.4211 |
4.6521 |
4.9075 |
2.4243 |
4.4317 |
5.1107 |
2.8037 |
5.0462 |
2.5095 |
2.1571 |
3.6590 |
4.1085 |
2.1599 |
3.1202 |
4.8971 |
3.4156 |
5.5193 |
5.8790 |
3.4195 |
5.1837 |
6.1812 |
3.9049 |
6.1083 |
| C5 |
1.5080 |
2.1143 |
2.5051 |
2.5051 |
| 3.4790 |
2.8834 |
1.3951 |
3.1783 |
3.7703 |
1.3978 |
4.6521 |
4.2648 |
2.4211 |
4.4317 |
4.9075 |
2.4243 |
5.0462 |
5.1107 |
2.8037 |
3.6590 |
2.5095 |
2.1571 |
3.1202 |
4.1085 |
2.1599 |
5.5193 |
4.8971 |
3.4156 |
5.1837 |
5.8790 |
3.4195 |
6.1083 |
6.1812 |
3.9049 |
| C6 |
2.5428 |
3.3271 |
1.3951 |
2.8834 |
3.4790 |
| 3.5488 |
3.5488 |
2.4034 |
3.3999 |
4.8101 |
1.3936 |
4.4765 |
4.8968 |
2.7819 |
4.3613 |
5.8756 |
2.4154 |
4.8270 |
5.9152 |
1.1027 |
3.7895 |
2.8564 |
3.4009 |
3.5209 |
5.1982 |
2.1617 |
5.2592 |
5.3404 |
3.8834 |
5.0829 |
6.8885 |
3.4146 |
5.7883 |
6.9482 |
| C7 |
2.5428 |
3.3271 |
3.4790 |
1.3951 |
2.8834 |
3.5488 |
| 3.5488 |
4.8101 |
2.4034 |
3.3999 |
4.8968 |
1.3936 |
4.4765 |
5.8756 |
2.7819 |
4.3613 |
5.9152 |
2.4154 |
4.8270 |
2.8564 |
1.1027 |
3.7895 |
5.1982 |
3.4009 |
3.5209 |
5.3404 |
2.1617 |
5.2592 |
6.8885 |
3.8834 |
5.0829 |
6.9482 |
3.4146 |
5.7883 |
| C8 |
2.5428 |
3.3271 |
2.8834 |
3.4790 |
1.3951 |
3.5488 |
3.5488 |
| 3.3999 |
4.8101 |
2.4034 |
4.4765 |
4.8968 |
1.3936 |
4.3613 |
5.8756 |
2.7819 |
4.8270 |
5.9152 |
2.4154 |
3.7895 |
2.8564 |
1.1027 |
3.5209 |
5.1982 |
3.4009 |
5.2592 |
5.3404 |
2.1617 |
5.0829 |
6.8885 |
3.8834 |
5.7883 |
6.9482 |
3.4146 |
| C9 |
2.5036 |
2.6366 |
1.3978 |
3.7703 |
3.1783 |
2.4034 |
4.8101 |
3.3999 |
| 4.3145 |
4.3145 |
2.7750 |
6.0223 |
4.6304 |
1.3894 |
5.6332 |
5.3367 |
2.4105 |
6.3744 |
5.4722 |
3.4009 |
4.8974 |
3.0088 |
1.1034 |
3.9758 |
4.6646 |
3.8765 |
6.8923 |
5.1738 |
2.1604 |
6.2741 |
6.2771 |
3.4099 |
7.4379 |
6.4825 |
| C10 |
2.5036 |
2.6366 |
3.1783 |
1.3978 |
3.7703 |
3.3999 |
2.4034 |
4.8101 |
4.3145 |
| 4.3145 |
4.6304 |
2.7750 |
6.0223 |
5.3367 |
1.3894 |
5.6332 |
5.4722 |
2.4105 |
6.3744 |
3.0088 |
3.4009 |
4.8974 |
4.6646 |
1.1034 |
3.9758 |
5.1738 |
3.8765 |
6.8923 |
6.2771 |
2.1604 |
6.2741 |
6.4825 |
3.4099 |
7.4379 |
| C11 |
2.5036 |
2.6366 |
3.7703 |
3.1783 |
1.3978 |
4.8101 |
3.3999 |
2.4034 |
4.3145 |
4.3145 |
| 6.0223 |
4.6304 |
2.7750 |
5.6332 |
5.3367 |
1.3894 |
6.3744 |
5.4722 |
2.4105 |
4.8974 |
3.0088 |
3.4009 |
3.9758 |
4.6646 |
1.1034 |
6.8923 |
5.1738 |
3.8765 |
6.2741 |
6.2771 |
2.1604 |
7.4379 |
6.4825 |
3.4099 |
| C12 |
3.8183 |
4.4794 |
2.4211 |
4.2648 |
4.6521 |
1.3936 |
4.8968 |
4.4765 |
2.7750 |
4.6304 |
6.0223 |
| 5.7356 |
5.7356 |
2.4065 |
5.5118 |
7.0090 |
1.3912 |
6.0127 |
6.8910 |
2.1721 |
5.0772 |
3.5715 |
3.8784 |
4.5902 |
6.4672 |
1.1015 |
6.4577 |
5.9790 |
3.4074 |
6.0984 |
8.0551 |
2.1659 |
6.8946 |
7.8696 |
| C13 |
3.8183 |
4.4794 |
4.6521 |
2.4211 |
4.2648 |
4.4765 |
1.3936 |
4.8968 |
6.0223 |
2.7750 |
4.6304 |
5.7356 |
| 5.7356 |
7.0090 |
2.4065 |
5.5118 |
6.8910 |
1.3912 |
6.0127 |
3.5715 |
2.1721 |
5.0772 |
6.4672 |
3.8784 |
4.5902 |
5.9790 |
1.1015 |
6.4577 |
8.0551 |
3.4074 |
6.0984 |
7.8696 |
2.1659 |
6.8946 |
| C14 |
3.8183 |
4.4794 |
4.2648 |
4.6521 |
2.4211 |
4.8968 |
4.4765 |
1.3936 |
4.6304 |
6.0223 |
2.7750 |
5.7356 |
5.7356 |
| 5.5118 |
7.0090 |
2.4065 |
6.0127 |
6.8910 |
1.3912 |
5.0772 |
3.5715 |
2.1721 |
4.5902 |
6.4672 |
3.8784 |
6.4577 |
5.9790 |
1.1015 |
6.0984 |
8.0551 |
3.4074 |
6.8946 |
7.8696 |
2.1659 |
| C15 |
3.7917 |
3.9911 |
2.4243 |
4.9075 |
4.4317 |
2.7819 |
5.8756 |
4.3613 |
1.3894 |
5.3367 |
5.6332 |
2.4065 |
7.0090 |
5.5118 |
| 6.5631 |
6.5631 |
1.3938 |
7.3127 |
6.5153 |
3.8846 |
5.9507 |
3.6982 |
2.1654 |
4.9454 |
6.0444 |
3.4074 |
7.8456 |
5.8336 |
1.1015 |
7.1199 |
7.5376 |
2.1679 |
8.3272 |
7.4623 |
| C16 |
3.7917 |
3.9911 |
4.4317 |
2.4243 |
4.9075 |
4.3613 |
2.7819 |
5.8756 |
5.6332 |
1.3894 |
5.3367 |
5.5118 |
2.4065 |
7.0090 |
6.5631 |
| 6.5631 |
6.5153 |
1.3938 |
7.3127 |
3.6982 |
3.8846 |
5.9507 |
6.0444 |
2.1654 |
4.9454 |
5.8336 |
3.4074 |
7.8456 |
7.5376 |
1.1015 |
7.1199 |
7.4623 |
2.1679 |
8.3272 |
| C17 |
3.7917 |
3.9911 |
4.9075 |
4.4317 |
2.4243 |
5.8756 |
4.3613 |
2.7819 |
5.3367 |
5.6332 |
1.3894 |
7.0090 |
5.5118 |
2.4065 |
6.5631 |
6.5631 |
| 7.3127 |
6.5153 |
1.3938 |
5.9507 |
3.6982 |
3.8846 |
4.9454 |
6.0444 |
2.1654 |
7.8456 |
5.8336 |
3.4074 |
7.1199 |
7.5376 |
1.1015 |
8.3272 |
7.4623 |
2.1679 |
| C18 |
4.3106 |
4.7483 |
2.8037 |
5.1107 |
5.0462 |
2.4154 |
5.9152 |
4.8270 |
2.4105 |
5.4722 |
6.3744 |
1.3912 |
6.8910 |
6.0127 |
1.3938 |
6.5153 |
7.3127 |
| 7.1612 |
7.1612 |
3.4174 |
6.0293 |
3.9435 |
3.4124 |
5.2098 |
6.8303 |
2.1643 |
7.6613 |
6.2091 |
2.1673 |
7.0469 |
8.3457 |
1.1012 |
8.0930 |
8.1060 |
| C19 |
4.3106 |
4.7483 |
5.0462 |
2.8037 |
5.1107 |
4.8270 |
2.4154 |
5.9152 |
6.3744 |
2.4105 |
5.4722 |
6.0127 |
1.3912 |
6.8910 |
7.3127 |
1.3938 |
6.5153 |
7.1612 |
| 7.1612 |
3.9435 |
3.4174 |
6.0293 |
6.8303 |
3.4124 |
5.2098 |
6.2091 |
2.1643 |
7.6613 |
8.3457 |
2.1673 |
7.0469 |
8.1060 |
1.1012 |
8.0930 |
| C20 |
4.3106 |
4.7483 |
5.1107 |
5.0462 |
2.8037 |
5.9152 |
4.8270 |
2.4154 |
5.4722 |
6.3744 |
2.4105 |
6.8910 |
6.0127 |
1.3912 |
6.5153 |
7.3127 |
1.3938 |
7.1612 |
7.1612 |
| 6.0293 |
3.9435 |
3.4174 |
5.2098 |
6.8303 |
3.4124 |
7.6613 |
6.2091 |
2.1643 |
7.0469 |
8.3457 |
2.1673 |
8.0930 |
8.1060 |
1.1012 |
| H21 |
2.7525 |
3.6553 |
2.1571 |
2.5095 |
3.6590 |
1.1027 |
2.8564 |
3.7895 |
3.4009 |
3.0088 |
4.8974 |
2.1721 |
3.5715 |
5.0772 |
3.8846 |
3.6982 |
5.9507 |
3.4174 |
3.9435 |
6.0293 |
| 3.2094 |
3.2094 |
4.3061 |
3.4351 |
5.2414 |
2.4979 |
4.2998 |
5.5412 |
4.9860 |
4.4885 |
6.9284 |
4.3282 |
4.8480 |
7.0483 |
| H22 |
2.7525 |
3.6553 |
3.6590 |
2.1571 |
2.5095 |
3.7895 |
1.1027 |
2.8564 |
4.8974 |
3.4009 |
3.0088 |
5.0772 |
2.1721 |
3.5715 |
5.9507 |
3.8846 |
3.6982 |
6.0293 |
3.4174 |
3.9435 |
3.2094 |
| 3.2094 |
5.2414 |
4.3061 |
3.4351 |
5.5412 |
2.4979 |
4.2998 |
6.9284 |
4.9860 |
4.4885 |
7.0483 |
4.3282 |
4.8480 |
| H23 |
2.7525 |
3.6553 |
2.5095 |
3.6590 |
2.1571 |
2.8564 |
3.7895 |
1.1027 |
3.0088 |
4.8974 |
3.4009 |
3.5715 |
5.0772 |
2.1721 |
3.6982 |
5.9507 |
3.8846 |
3.9435 |
6.0293 |
3.4174 |
3.2094 |
3.2094 |
| 3.4351 |
5.2414 |
4.3061 |
4.2998 |
5.5412 |
2.4979 |
4.4885 |
6.9284 |
4.9860 |
4.8480 |
7.0483 |
4.3282 |
| H24 |
2.6857 |
2.4497 |
2.1599 |
4.1085 |
3.1202 |
3.4009 |
5.1982 |
3.5209 |
1.1034 |
4.6646 |
3.9758 |
3.8784 |
6.4672 |
4.5902 |
2.1654 |
6.0444 |
4.9454 |
3.4124 |
6.8303 |
5.2098 |
4.3061 |
5.2414 |
3.4351 |
| 4.2429 |
4.2429 |
4.9798 |
7.3489 |
5.2318 |
2.4923 |
6.6716 |
5.7833 |
4.3232 |
7.9153 |
6.1855 |
| H25 |
2.6857 |
2.4497 |
3.1202 |
2.1599 |
4.1085 |
3.5209 |
3.4009 |
5.1982 |
3.9758 |
1.1034 |
4.6646 |
4.5902 |
3.8784 |
6.4672 |
4.9454 |
2.1654 |
6.0444 |
5.2098 |
3.4124 |
6.8303 |
3.4351 |
4.3061 |
5.2414 |
4.2429 |
| 4.2429 |
5.2318 |
4.9798 |
7.3489 |
5.7833 |
2.4923 |
6.6716 |
6.1855 |
4.3232 |
7.9153 |
| H26 |
2.6857 |
2.4497 |
4.1085 |
3.1202 |
2.1599 |
5.1982 |
3.5209 |
3.4009 |
4.6646 |
3.9758 |
1.1034 |
6.4672 |
4.5902 |
3.8784 |
6.0444 |
4.9454 |
2.1654 |
6.8303 |
5.2098 |
3.4124 |
5.2414 |
3.4351 |
4.3061 |
4.2429 |
4.2429 |
| 7.3489 |
5.2318 |
4.9798 |
6.6716 |
5.7833 |
2.4923 |
7.9153 |
6.1855 |
4.3232 |
| H27 |
4.7025 |
5.4316 |
3.4156 |
4.8971 |
5.5193 |
2.1617 |
5.3404 |
5.2592 |
3.8765 |
5.1738 |
6.8923 |
1.1015 |
5.9790 |
6.4577 |
3.4074 |
5.8336 |
7.8456 |
2.1643 |
6.2091 |
7.6613 |
2.4979 |
5.5412 |
4.2998 |
4.9798 |
5.2318 |
7.3489 |
| 6.6016 |
6.6016 |
4.3204 |
6.3646 |
8.9007 |
2.4977 |
6.9722 |
8.6070 |
| H28 |
4.7025 |
5.4316 |
5.5193 |
3.4156 |
4.8971 |
5.2592 |
2.1617 |
5.3404 |
6.8923 |
3.8765 |
5.1738 |
6.4577 |
1.1015 |
5.9790 |
7.8456 |
3.4074 |
5.8336 |
7.6613 |
2.1643 |
6.2091 |
4.2998 |
2.4979 |
5.5412 |
7.3489 |
4.9798 |
5.2318 |
6.6016 |
| 6.6016 |
8.9007 |
4.3204 |
6.3646 |
8.6070 |
2.4977 |
6.9722 |
| H29 |
4.7025 |
5.4316 |
4.8971 |
5.5193 |
3.4156 |
5.3404 |
5.2592 |
2.1617 |
5.1738 |
6.8923 |
3.8765 |
5.9790 |
6.4577 |
1.1015 |
5.8336 |
7.8456 |
3.4074 |
6.2091 |
7.6613 |
2.1643 |
5.5412 |
4.2998 |
2.4979 |
5.2318 |
7.3489 |
4.9798 |
6.6016 |
6.6016 |
| 6.3646 |
8.9007 |
4.3204 |
6.9722 |
8.6070 |
2.4977 |
| H30 |
4.6637 |
4.6985 |
3.4195 |
5.8790 |
5.1837 |
3.8834 |
6.8885 |
5.0829 |
2.1604 |
6.2771 |
6.2741 |
3.4074 |
8.0551 |
6.0984 |
1.1015 |
7.5376 |
7.1199 |
2.1673 |
8.3457 |
7.0469 |
4.9860 |
6.9284 |
4.4885 |
2.4923 |
5.7833 |
6.6716 |
4.3204 |
8.9007 |
6.3646 |
| 8.0462 |
8.0462 |
2.5007 |
9.3678 |
7.9297 |
| H31 |
4.6637 |
4.6985 |
5.1837 |
3.4195 |
5.8790 |
5.0829 |
3.8834 |
6.8885 |
6.2741 |
2.1604 |
6.2771 |
6.0984 |
3.4074 |
8.0551 |
7.1199 |
1.1015 |
7.5376 |
7.0469 |
2.1673 |
8.3457 |
4.4885 |
4.9860 |
6.9284 |
6.6716 |
2.4923 |
5.7833 |
6.3646 |
4.3204 |
8.9007 |
8.0462 |
| 8.0462 |
7.9297 |
2.5007 |
9.3678 |
| H32 |
4.6637 |
4.6985 |
5.8790 |
5.1837 |
3.4195 |
6.8885 |
5.0829 |
3.8834 |
6.2771 |
6.2741 |
2.1604 |
8.0551 |
6.0984 |
3.4074 |
7.5376 |
7.1199 |
1.1015 |
8.3457 |
7.0469 |
2.1673 |
6.9284 |
4.4885 |
4.9860 |
5.7833 |
6.6716 |
2.4923 |
8.9007 |
6.3646 |
4.3204 |
8.0462 |
8.0462 |
| 9.3678 |
7.9297 |
2.5007 |
| H33 |
5.4117 |
5.8260 |
3.9049 |
6.1812 |
6.1083 |
3.4146 |
6.9482 |
5.7883 |
3.4099 |
6.4825 |
7.4379 |
2.1659 |
7.8696 |
6.8946 |
2.1679 |
7.4623 |
8.3272 |
1.1012 |
8.1060 |
8.0930 |
4.3282 |
7.0483 |
4.8480 |
4.3232 |
6.1855 |
7.9153 |
2.4977 |
8.6070 |
6.9722 |
2.5007 |
7.9297 |
9.3678 |
| 8.9914 |
8.9914 |
| H34 |
5.4117 |
5.8260 |
6.1083 |
3.9049 |
6.1812 |
5.7883 |
3.4146 |
6.9482 |
7.4379 |
3.4099 |
6.4825 |
6.8946 |
2.1659 |
7.8696 |
8.3272 |
2.1679 |
7.4623 |
8.0930 |
1.1012 |
8.1060 |
4.8480 |
4.3282 |
7.0483 |
7.9153 |
4.3232 |
6.1855 |
6.9722 |
2.4977 |
8.6070 |
9.3678 |
2.5007 |
7.9297 |
8.9914 |
| 8.9914 |
| H35 |
5.4117 |
5.8260 |
6.1812 |
6.1083 |
3.9049 |
6.9482 |
5.7883 |
3.4146 |
6.4825 |
7.4379 |
3.4099 |
7.8696 |
6.8946 |
2.1659 |
7.4623 |
8.3272 |
2.1679 |
8.1060 |
8.0930 |
1.1012 |
7.0483 |
4.8480 |
4.3282 |
6.1855 |
7.9153 |
4.3232 |
8.6070 |
6.9722 |
2.4977 |
7.9297 |
9.3678 |
2.5007 |
8.9914 |
8.9914 |
|
Maximum atom distance is 9.3678Å
between atoms H32 and H33.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.256 |
|
C1 |
C3 |
C9 |
118.948 |
|
C1 |
C4 |
C7 |
122.256 |
|
C1 |
C4 |
C10 |
118.948 |
|
C1 |
C5 |
C8 |
122.256 |
|
C1 |
C5 |
C11 |
118.948 |
|
C3 |
C1 |
C4 |
112.325 |
|
C3 |
C1 |
C5 |
112.325 |
|
C3 |
C6 |
C12 |
120.503 |
|
C3 |
C9 |
C15 |
120.867 |
|
C4 |
C1 |
C5 |
112.325 |
|
C4 |
C7 |
C13 |
120.503 |
|
C4 |
C10 |
C16 |
120.867 |
|
C5 |
C8 |
C14 |
120.503 |
|
C5 |
C11 |
C17 |
120.867 |
|
C6 |
C3 |
C9 |
118.757 |
|
C6 |
C12 |
C18 |
120.305 |
|
C7 |
C4 |
C10 |
118.757 |
|
C7 |
C13 |
C19 |
120.305 |
|
C8 |
C5 |
C11 |
118.757 |
|
C8 |
C14 |
C20 |
120.305 |
|
C9 |
C15 |
C18 |
120.013 |
|
C10 |
C16 |
C19 |
120.013 |
|
C11 |
C17 |
C20 |
120.014 |
|
C12 |
C18 |
C15 |
119.555 |
|
C13 |
C19 |
C16 |
119.555 |
|
C14 |
C20 |
C17 |
119.555 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H2 |
C1 |
C3 |
106.440 |
|
H2 |
C1 |
C4 |
106.440 |
|
H2 |
C1 |
C5 |
106.440 |
|
C3 |
C6 |
H21 |
118.989 |
|
C3 |
C9 |
H24 |
118.964 |
|
C4 |
C7 |
H22 |
118.989 |
|
C4 |
C10 |
H25 |
118.964 |
|
C5 |
C8 |
H23 |
118.989 |
|
C5 |
C11 |
H26 |
118.964 |
|
C6 |
C12 |
H27 |
119.628 |
|
C7 |
C13 |
H28 |
119.628 |
|
C8 |
C14 |
H29 |
119.628 |
|
C9 |
C15 |
H30 |
119.858 |
|
C10 |
C16 |
H31 |
119.858 |
|
C11 |
C17 |
H32 |
119.858 |
|
C12 |
C5 |
H21 |
27.079 |
|
C12 |
C18 |
H33 |
120.239 |
|
C13 |
C7 |
H22 |
120.506 |
|
C13 |
C19 |
H34 |
120.239 |
|
C14 |
C8 |
H23 |
120.506 |
|
C14 |
C20 |
H35 |
120.239 |
|
C15 |
C9 |
H24 |
120.168 |
|
C15 |
C18 |
H33 |
120.206 |
|
C16 |
C10 |
H25 |
120.168 |
|
C16 |
C19 |
H34 |
120.206 |
|
C17 |
C11 |
H26 |
120.168 |
|
C17 |
C20 |
H35 |
120.206 |
|
C18 |
C12 |
H27 |
120.066 |
|
C18 |
C15 |
H30 |
120.128 |
|
C19 |
C13 |
H28 |
120.066 |
|
C19 |
C16 |
H31 |
120.128 |
|
C20 |
C14 |
H29 |
120.066 |
|
C20 |
C17 |
H32 |
120.128 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.