Hi,
I hope someone can shed some light on the two attached files. I created them
with http://molcalc.org/:
http://molcalc.org/calculation/d45370bbcbe2b74256e1abae75165d8f
http://molcalc.org/calculation/b7a6e900f56389dca53aba08000bda33
When I run openbabel on them I get the same InChI for both files:
$ babel -i mol2 /tmp/1H-tetrazole.mol2 -o inchi
InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
1 molecule converted
7 info messages 9 audit log messages
$ babel -i mol2 /tmp/2H-tetrazole.mol2 -o inchi
InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
1 molecule converted
7 info messages 9 audit log messages
although if you look at them with eg jmol, they are clearly different. I think
that is wrong, but what is causing this problem is not clear to me.
Any hints will be appreciated.
--
Regards,
Paul van Maaren
@<TRIPOS>MOLECULE
b7a6e900f56389dca53aba08000bda33.log
7 7 0 0 0
SMALL
MULLIKEN_CHARGES
@<TRIPOS>ATOM
1 C -1.4537 0.3853 -1.0221 C.ar 1 LIG1 -0.2827
2 N -1.6503 -0.9486 -0.9297 N.ar 1 LIG1 -0.0154
3 N -2.4362 -1.2105 0.1157 N.ar 1 LIG1 -0.0332
4 N -2.7632 -0.1298 0.7090 N.ar 1 LIG1 -0.2380
5 N -2.1766 0.8993 0.0398 N.ar 1 LIG1 0.2732
6 H -2.2953 1.8383 0.3279 H 1 LIG1 0.1267
7 H -0.8572 0.9132 -1.7717 H 1 LIG1 0.1695
@<TRIPOS>BOND
1 7 1 1
2 1 2 ar
3 1 5 ar
4 2 3 ar
5 5 6 1
6 5 4 ar
7 3 4 ar
@<TRIPOS>MOLECULE
d45370bbcbe2b74256e1abae75165d8f.log
7 7 0 0 0
SMALL
MULLIKEN_CHARGES
@<TRIPOS>ATOM
1 C -1.7922 -1.7332 -3.3925 C.ar 1 LIG1 -0.0877
2 N -0.6328 -2.5006 -3.4002 N.ar 1 LIG1 -0.0498
3 N -0.6297 -3.2616 -4.4372 N.ar 1 LIG1 -0.1541
4 N -1.7550 -3.0213 -5.1193 N.ar 1 LIG1 0.2155
5 H -2.0243 -3.4619 -5.9635 H 1 LIG1 0.1417
6 N -2.4894 -2.0827 -4.4963 N.ar 1 LIG1 -0.2312
7 H -2.0801 -0.9939 -2.6410 H 1 LIG1 0.1657
@<TRIPOS>BOND
1 5 4 1
2 4 6 ar
3 4 3 ar
4 6 1 ar
5 3 2 ar
6 2 1 ar
7 1 7 1
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