forked from lijiext/lammps
58 lines
3.3 KiB
Plaintext
58 lines
3.3 KiB
Plaintext
|
!BIOSYM molecular_data 4
|
||
|
|
|
||
|
|
!DATE: Tue Jul 15 15:14:54 1997 INSIGHT generated molecular data file
|
||
|
|
|
||
|
|
#topology
|
||
|
|
|
||
|
|
@column 1 element
|
||
|
|
@column 2 atom_type cvff
|
||
|
|
@column 3 charge_group cvff
|
||
|
|
@column 4 isotope
|
||
|
|
@column 5 formal_charge
|
||
|
|
@column 6 charge cvff
|
||
|
|
@column 7 switching_atom cvff
|
||
|
|
@column 8 oop_flag cvff
|
||
|
|
@column 9 chirality_flag
|
||
|
|
@column 10 occupancy
|
||
|
|
@column 11 xray_temp_factor
|
||
|
|
@column 12 connections
|
||
|
|
|
||
|
|
@molecule PHE_CVFF
|
||
|
|
|
||
|
|
PHEN_1:N N n+ pepN 0 0 -0.04500 1 0 8 1.0000 0.0000 CA HN1 HN2 HN3
|
||
|
|
PHEN_1:HN1 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N
|
||
|
|
PHEN_1:HN2 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N
|
||
|
|
PHEN_1:HN3 H h+ pepN 0 0 0.28000 0 0 8 1.0000 0.0000 N
|
||
|
|
PHEN_1:CA C c pepN 0 0 -0.07800 0 0 8 1.0000 0.0000 N HA C CB
|
||
|
|
PHEN_1:HA H h pepN 0 0 0.05300 0 0 8 1.0000 0.0000 CA
|
||
|
|
PHEN_1:C C c- pepC 0 0 0.29740 1 1 8 1.0000 0.0000 CA O/1.5 OXT/1.5
|
||
|
|
PHEN_1:OXT O o- pepC 0 0 -0.53370 0 0 8 1.0000 0.0000 C/1.5
|
||
|
|
PHEN_1:O O o- pepC 0 0 -0.53370 0 0 8 1.0000 0.0000 C/1.5
|
||
|
|
PHEN_1:CB C c meB 0 0 -0.10600 1 0 8 1.0000 0.0000 CA HB1 HB2 CG
|
||
|
|
PHEN_1:HB1 H h meB 0 0 0.05300 0 0 8 1.0000 0.0000 CB
|
||
|
|
PHEN_1:HB2 H h meB 0 0 0.05300 0 0 8 1.0000 0.0000 CB
|
||
|
|
PHEN_1:CG C cp arG 0 0 0.00000 1 1 8 1.0000 0.0000 CB CD1/1.5 CD2/1.5
|
||
|
|
PHEN_1:CD1 C cp arD1 0 0 -0.13053 1 1 8 1.0000 0.0000 CG/1.5 HD1 CE1/1.5
|
||
|
|
PHEN_1:HD1 H h arD1 0 0 0.13053 0 0 8 1.0000 0.0000 CD1
|
||
|
|
PHEN_1:CE1 C cp arE1 0 0 -0.13053 1 1 8 1.0000 0.0000 CD1/1.5 HE1 CZ/1.5
|
||
|
|
PHEN_1:HE1 H h arE1 0 0 0.13053 0 0 8 1.0000 0.0000 CE1
|
||
|
|
PHEN_1:CZ C cp arZ 0 0 -0.13053 1 1 8 1.0000 0.0000 CE1/1.5 HZ CE2/1.5
|
||
|
|
PHEN_1:HZ H h arZ 0 0 0.13053 0 0 8 1.0000 0.0000 CZ
|
||
|
|
PHEN_1:CE2 C cp arE2 0 0 -0.13053 1 1 8 1.0000 0.0000 CZ/1.5 HE2 CD2/1.5
|
||
|
|
PHEN_1:HE2 H h arE2 0 0 0.13053 0 0 8 1.0000 0.0000 CE2
|
||
|
|
PHEN_1:CD2 C cp arD2 0 0 -0.13053 1 1 8 1.0000 0.0000 CE2/1.5 HD2 CG/1.5
|
||
|
|
PHEN_1:HD2 H h arD2 0 0 0.13053 0 0 8 1.0000 0.0000 CD2
|
||
|
|
|
||
|
|
|
||
|
|
#atomset
|
||
|
|
|
||
|
|
|
||
|
|
@quartet torsion *:PHEN_1:chi1
|
||
|
|
N CA CB CG
|
||
|
|
|
||
|
|
@quartet torsion *:PHEN_1:chi2
|
||
|
|
CA CB CG CD1
|
||
|
|
|
||
|
|
#end
|
||
|
|
|