source: trunk/GSASIImacros/bonds.mac @ 4212

!standard bond restraints for amino acids - Engh & Huber
F 0.3
!peptide chain
S * 1.329 .01 C N              
S * 1.249 .01 C OXT
!alanine
S ALA 1.458 .01 N CA             
S ALA 1.525 .01 CA C 
S ALA 1.231 .01 C O
S ALA 1.521 .01 CA CB
!arginine
S ARG 1.458 .01 N CA              
S ARG 1.525 .01 CA C
S ARG 1.231 .01 C O
S ARG 1.530 .01 CA CB
S ARG 1.520 .01 CB CG
S ARG 1.520 .01 CG CD
S ARG 1.460 .01 CD NE
S ARG 1.326 .01 NE CZ
S ARG 1.326 .01 CZ NH1
S ARG 1.326 .01 CZ NH2
!aspargine 
S ASN 1.458 .01 N CA                
S ASN 1.525 .01 CA C
S ASN 1.231 .01 C O
S ASN 1.530 .01 CA CB
S ASN 1.516 .01 CB CG
S ASN 1.328 .01 CG ND2
S ASN 1.231 .01 CG OD1
!aspartate
S ASP 1.458 .01 N CA              
S ASP 1.525 .01 CA C
S ASP 1.231 .01 C O
S ASP 1.530 .01 CA CB
S ASP 1.516 .01 CB CG
S ASP 1.249 .01 CG OD1
S ASP 1.249 .01 CG OD2
!cystine
S CYS 1.458 .01 N CA             
S CYS 1.525 .01 CA C
S CYS 1.231 .01 C O
S CYS 1.530 .01 CA CB
S CYS 1.808 .01 CB SG
S CYS 2.031 .01 SG SG
!glutamine
S GLN 1.458 .01 N CA                 
S GLN 1.525 .01 CA C
S GLN 1.231 .01 C O
S GLN 1.530 .01 CA CB
S GLN 1.520 .01 CB CG
S GLN 1.516 .01 CG CD
S GLN 1.231 .01 CD OE1
S GLN 1.328 .01 CD NE2
!glutamate
S GLU 1.458 .01 N CA                 
S GLU 1.525 .01 CA C
S GLU 1.231 .01 C O
S GLU 1.530 .01 CA CB
S GLU 1.520 .01 CB CG
S GLU 1.516 .01 CG CD
S GLU 1.249 .01 CD OE1
S GLU 1.249 .01 CD OE2
!glycine
S GLY 1.451 .01 N CA               
S GLY 1.516 .01 CA C
S GLY 1.231 .01 O C
!histidine
S HIS 1.458 .01 N CA             
S HIS 1.525 .01 CA C
S HIS 1.231 .01 C O
S HIS 1.530 .01 CA CB
S HIS 1.497 .01 CB CG
S HIS 1.378 .01 CG ND1
S HIS 1.321 .01 ND1 CE1
S HIS 1.321 .01 CE1 NE2
S HIS 1.374 .01 CD2 NE2
S HIS 1.354 .01 CG CD2
!isoleucine
S ILE 1.458 .01 N CA                  
S ILE 1.525 .01 CA C
S ILE 1.231 .01 C O
S ILE 1.540 .01 CA CB
S ILE 1.530 .01 CB CG1
S ILE 1.521 .01 CB CG2
S ILE 1.513 .01 CG1 CD1
!leucine
S LEU 1.458 .01 N CA                
S LEU 1.525 .01 CA C
S LEU 1.231 .01 C O
S LEU 1.530 .01 CA CB
S LEU 1.530 .01 CB CG
S LEU 1.521 .01 CG CD1
S LEU 1.521 .01 CG CD2
!lysine
S LYS 1.458 .01 N CA                 
S LYS 1.525 .01 CA C
S LYS 1.231 .01 C O
S LYS 1.530 .01 CA CB
S LYS 1.520 .01 CB CG
S LYS 1.520 .01 CG CD
S LYS 1.520 .01 CD CE
S LYS 1.489 .01 CE NZ
!methionine
S MET 1.458 .01 N CA               
S MET 1.525 .01 CA C
S MET 1.231 .01 C O
S MET 1.530 .01 CA CB
S MET 1.520 .01 CB CG
S MET 1.803 .01 CG SD
S MET 1.791 .01 SD CE
!phenylalanine
S PHE 1.458 .01 N CA               
S PHE 1.525 .01 CA C
S PHE 1.231 .01 C O
S PHE 1.530 .01 CA CB
S PHE 1.520 .01 CB CG
S PHE 1.384 .01 CG CD1
S PHE 1.384 .01 CG CD2
S PHE 1.382 .01 CD1 CE1
S PHE 1.382 .01 CD2 CE2
S PHE 1.382 .01 CE1 CZ
S PHE 1.382 .01 CE2 CZ
!proline
S PRO 1.466 .01 N CA                 
S PRO 1.525 .01 CA C
S PRO 1.231 .01 C O
S PRO 1.473 .01 N CD
S PRO 1.530 .01 CA CB
S PRO 1.492 .01 CB CG
S PRO 1.503 .01 CD CG
!serine
S SER 1.458 .01 N CA              
S SER 1.525 .01 CA C
S SER 1.231 .01 C O
S SER 1.530 .01 CA CB
S SER 1.417 .01 CB OG
!threonine
S THR 1.458 .01 N CA             
S THR 1.525 .01 CA C
S THR 1.231 .01 C O
S THR 1.540 .01 CA CB
S THR 1.433 .01 CB OG1
S THR 1.521 .01 CB CG2
!tryptophan
S TRP 1.458 .01 N CA               
S TRP 1.525 .01 CA C
S TRP 1.231 .01 C O
S TRP 1.530 .01 CA CB
S TRP 1.498 .01 CB CG
S TRP 1.365 .01 CG CD1
S TRP 1.433 .01 CG CD2
S TRP 1.374 .01 CD1 NE1
S TRP 1.398 .01 CD2 CE3
S TRP 1.409 .01 CD2 CE2
S TRP 1.370 .01 NE1 CE2
S TRP 1.394 .01 CE2 CZ2
S TRP 1.382 .01 CE3 CZ3
S TRP 1.368 .01 CZ2 CH2
S TRP 1.400 .01 CZ3 CH2
!tyrosine
S TYR 1.458 .01 N CA                   
S TYR 1.525 .01 CA C
S TYR 1.231 .01 C O
S TYR 1.530 .01 CA CB
S TYR 1.512 .01 CB CG
S TYR 1.389 .01 CG CD2
S TYR 1.389 .01 CG CD1
S TYR 1.382 .01 CD2 CE2
S TYR 1.382 .01 CD1 CE1
S TYR 1.378 .01 CE2 CZ
S TYR 1.378 .01 CE1 CZ
S TYR 1.376 .01 CZ OH
!valine
S VAL 1.458 .01 N CA                 
S VAL 1.525 .01 CA C
S VAL 1.231 .01 C O
S VAL 1.540 .01 CA CB
S VAL 1.521 .01 CB CG2
S VAL 1.521 .01 CB CG1