! from the Tcl-ChemShell tutorial sample

BONDS
!for camphor
HA   CT1   309.000     1.1110 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA   CT2   309.000     1.1110 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA   CT3   322.000     1.1110 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92

ANGLES
!for camphor
CT1  CC  CT2      40.000   118.0000 ! from Shaik's paper - supp. info
CT2 CT1 CT2       53.35    112      ! likewise
HA   CT2  CT2   26.500    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA   CT3  HA    35.500    108.40    5.40   1.80200 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA   CT2  HA    35.500    109.00    5.40   1.80200 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA   CT2  CC    33.000    109.50   30.00   2.16300 ! ALLOW   ALI PEP POL ARO
                ! adm jr. 4/05/91, for asn,asp,gln,glu and cters
HA   CT3  CT1   33.430    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane frequencies (MJF), alkane geometries (SF)
HA   CT2  CT1   33.430    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane frequencies (MJF), alkane geometries (SF)
HA   CT1  CT2   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92
HA   CT1  CT1   34.500    110.10   22.53   2.17900 ! ALLOW   ALI
                ! alkane update, adm jr., 3/2/92

IMPROPER
!for camphor
CC  CT2 CT1 O    45      0    0.00

END

