17
C 1
N 1 1.465
C 2 1.366 1 119.987
N 3 1.321 2 120.030 1 6.0
C 4 1.355 3 119.982 2 6.8
N 5 1.136 4 180.000 3 46.3
N 3 1.366 2 120.022 1 186.0
C 7 1.466 3 119.988 2 354.9
C 8 1.529 7 109.482 3 185.0
S 9 1.814 8 109.456 7 180.0
C 10 1.815 9 99.984 8 180.0
C 11 1.507 10 109.466 9 180.0
N 12 1.341 11 126.014 10 90.0
C 13 1.305 12 109.239 11 180.0
N 14 1.349 13 108.723 12 360.0
C 12 1.347 11 125.981 10 269.7
C 16 1.507 12 126.567 11 0.2This file can be created from other formats (eg .pdb) using babel . For example, to convert from pdb to fhz, use: "babel -ipdb cime.pdb -ofhz cime.fhz -d"
Note 1: that after importing, there are tight limits set other all bond lengths/angles/dihedral angles. You should remove the limits manually for the free torsion bonds (right-click on each parameter to change these limits or remove them).
Note 2: I still recommend to input manually any molecule rather than using a zmatrix automatically created from a pdb or another source file. That way, you can choose the order of the atoms, and Iadvise you to put (as possible) the more flexible parts of the molecule at the end(s) of the Z-matrix . This way your optimization should run better.
Note 3: there was a bug in Fox 1.1 and 1.1.1, which gave the same number to the 3rd and 4th atom, which (if they had the same type) resulted in atoms with the same name. Upon reloading from a saved .xml file, this would crash.
If you want to keep up with new releases, you can subscribe
to the ObjCryst-Fox mailing
list which will give only announcements.
If you want to see new features in this program, you can drop me an email or, since this is an open-source project, you can contribute to it.