Re: [Jmol-developers] 1mbo

[Miguel <mi...@jm...>]

> I make a mistake with the first 10 positions:-(
> and the naming of N looks strange " N A" though the N is on the right
> position.
> and HEM546.O1A is identified as oxygen by Jmol, which is correct

This is the key to the answer.

This formula spans two lines. This is the first time that I have ever seen
a formula that took more than one line. The code is only taking the second
FORMUL record for HEM ...

> 123456789.12Xx__6789.123456789.123456789.123456789.123456789.123456789.123456Xx
> FORMUL   4  HEM    C34 H32 N4 O4 FE1 ++ .
> 1MBO  63
> FORMUL   4  HEM    O2

This one is overriding the previous FORMUL definition for HEM

Q: Why are there 2 definitions for HEM? Is it because the HEM can carry
two oxygens in its oxidized state?

Q: What is the meating of the ++ and the . in the first formula definition
for HEM?


Miguel