/usr/share/gromacs/top/oplsaa.ff/ffbonded.itp is in gromacs-data 4.5.5-2.
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; Interaction types involving these have been commented out.
[ bondtypes ]
; i j func b0 kb
OW HW 1 0.09572 502080.0 ; For TIP4F Water - wlj 1/98
OW LP 1 0.01750 753120.0 ; -idem-
C* HC 1 0.10800 284512.0 ;
C C3 1 0.15220 265265.6 ; END
C_2 C3 1 0.15220 265265.6 ; END
C_3 C3 1 0.15220 265265.6 ; END
C CA 1 0.14900 334720.0 ; wlj 8/97
C_2 CA 1 0.14900 334720.0 ; wlj 8/97
C_3 CA 1 0.14900 334720.0 ; wlj 8/97
C CB 1 0.14190 374049.6 ; GUA
C_2 CB 1 0.14190 374049.6 ; GUA
C_3 CB 1 0.14190 374049.6 ; GUA
C CM 1 0.14440 343088.0 ; THY
C_2 CM 1 0.14440 343088.0 ; THY
C_3 CM 1 0.14440 343088.0 ; THY
C CS 1 0.14900 334720.0 ;
C_2 CS 1 0.14900 334720.0 ;
C_3 CS 1 0.14900 334720.0 ;
C CT 1 0.15220 265265.6 ;
C_2 CT 1 0.15220 265265.6 ;
C_3 CT 1 0.15220 265265.6 ;
C CT_2 1 0.15220 265265.6 ; AA Calpha
C_3 CT_2 1 0.15220 265265.6 ; AA C-term
C N 1 0.13350 410032.0 ; AA
C_2 N 1 0.13350 410032.0 ; AA
C_3 N 1 0.13350 410032.0 ; AA
C N* 1 0.13830 354803.2 ; CYT,URA
C_2 N* 1 0.13830 354803.2 ; CYT,URA
C_3 N* 1 0.13830 354803.2 ; CYT,URA
C NA 1 0.13880 349782.4 ; URAGUA
C_2 NA 1 0.13880 349782.4 ; URAGUA
C_3 NA 1 0.13880 349782.4 ; URAGUA
C NC 1 0.13580 382417.6 ; CYT
C_2 NC 1 0.13580 382417.6 ; CYT
C_3 NC 1 0.13580 382417.6 ; CYT
C O 1 0.12290 476976.0 ; URAGUA,CYT,AA
C O_2 1 0.12290 476976.0 ; URAGUA,CYT,AA
C O_3 1 0.12290 476976.0 ; URAGUA,CYT,AA
C_2 O_2 1 0.12290 476976.0 ;
C O2 1 0.12500 548940.8 ; GLU,ASP
C_3 O2 1 0.12500 548940.8 ; GLU,ASP
C OH 1 0.13640 376560.0 ; TYR
NO ON 1 0.12250 460240.0 ; wlj nitro
CT NO 1 0.14900 313800.0 ; wlj nitro
CA NO 1 0.14600 334720.0 ; wlj nitro
CA OH 1 0.13640 376560.0 ;
CA OS 1 0.13640 376560.0 ; wlj
CB OS 1 0.13600 284512.0 ; wlj
CM OS 1 0.13700 376560.0 ; wlj
CM OH 1 0.13700 376560.0 ; wlj
CA O 1 0.13640 376560.0 ;
CA O_2 1 0.13640 376560.0 ;
C OS 1 0.13270 179075.2 ; J.Comp.Chem.1990,11,1181 SKF8
C_2 OS 1 0.13270 179075.2 ; J.Comp.Chem.1990,11,1181 SKF8
C* CB 1 0.14590 324678.4 ; TRP
C* CT 1 0.14950 265265.6 ; TRP(OL)
CU CT 1 0.15100 265265.6 ;
CR CT 1 0.15100 265265.6 ;
CS CT 1 0.14950 265265.6 ; wlj
C* CW 1 0.13520 456892.8 ; TRP
CA CR 1 0.13670 456892.8 ; from pyrrole- wlj
CA CS 1 0.14240 392459.2 ; wlj
CA CW 1 0.13670 456892.8 ; pyrrole- wlj
CQ O 1 0.13640 376560.0 ;
CQ O_2 1 0.13640 376560.0 ;
CS CW 1 0.13670 456892.8 ; wj/nm
CS CS 1 0.14240 392459.2 ; -idem-
CS CB 1 0.14240 392459.2 ; -idem-
CS HA 1 0.10800 307105.6 ; -idem-
CU NB 1 0.13200 343088.0 ; -idem-
CU CA 1 0.14210 392459.2 ; -idem-
CU HA 1 0.10800 307105.6 ; -idem-
NA NB 1 0.13490 334720.0 ; -idem-
OS NB 1 0.13990 386601.6 ; -idem-
OS CR 1 0.13570 386601.6 ; -idem-
C3 C3 1 0.15260 217568.0 ; Ethane
C3 NT 1 0.14480 319657.6 ; -idem-
CT NT 1 0.14480 319657.6 ; -idem-
NT NT 1 0.14450 292880.0 ; wlj
CO OS 1 0.13800 267776.0 ; Acetal- wlj 2/93
CO C3 1 0.15260 217568.0 ; -idem-
CW OS 1 0.13600 284512.0 ; Furan - wlj 4/97
C3 CM 1 0.15100 265265.6 ; THY(use std C-C)
C3 N 1 0.14490 282001.6 ; TEST!!!!
C3 N* 1 0.14750 282001.6 ; 9 methyl bases
C3 N2 1 0.14630 282001.6 ; ARG(OL)
C3 N3 1 0.14710 307105.6 ;
C3 OH 1 0.14250 323004.8 ; SUG(OL),SER
C3 OS 1 0.14250 267776.0 ; DMP
C3 S 1 0.18100 185769.6 ; MET(OL)
C3 SH 1 0.18100 185769.6 ; CYS(OL)
CA CA 1 0.14000 392459.2 ; TRP,TYR,PHE
CA C! 1 0.14000 392459.2 ;
C! C! 1 0.14600 322168.0 ; wlj
C! CS 1 0.14600 322168.0 ; wlj
C! CU 1 0.14600 322168.0 ; wlj
C! CV 1 0.14600 322168.0 ; wlj
C! CW 1 0.14600 322168.0 ; wlj
C! CR 1 0.14600 322168.0 ; wlj
C! C 1 0.14600 322168.0 ; wlj
C! C_2 1 0.14600 322168.0 ; wlj
C! C_3 1 0.14600 322168.0 ; wlj
C! CM 1 0.14600 322168.0 ; wlj
C! NA 1 0.14400 322168.0 ; wlj
CA CB 1 0.14040 392459.2 ; ADE
CA CM 1 0.14330 357313.6 ;
CA CN 1 0.14000 392459.2 ; TRP
CA CT 1 0.15100 265265.6 ; PHE,TYR
CA CY 1 0.14900 265265.6 ; wlj
CW CT 1 0.15040 265265.6 ; jtr: HID CB-CG
CV CT 1 0.15040 265265.6 ; jtr: HIE CB-CG
CX CT 1 0.15040 265265.6 ; jtr: HIP CB-CG
CX CA 1 0.15040 265265.6 ;
CX CX 1 0.13700 435136.0 ; copy from CV-CW for HIP
CX NA 1 0.13810 357313.6 ; jtr- HIP
CX HA 1 0.10800 307105.6 ; jtr- HIP
CA NY 1 0.13850 319657.6 ; jtr- neutral Arg; MLL
CA NZ 1 0.12610 418400.0 ; jtr- neutral Arg; MLL
NY H 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
NY H3 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
NZ H 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
NZ H3 1 0.10100 363171.2 ; jtr- neutral Arg; MLL
CT NY 1 0.14480 319657.6 ; jtr- neutral Arg; MLL
CA N2 1 0.13400 402500.8 ; ARG
CQ N2 1 0.13400 402500.8 ; wlj
CR N2 1 0.13400 402500.8 ; wlj
CA NT 1 0.13400 402500.8 ; wj/rr anilines
CA NA 1 0.13810 357313.6 ; GUA
CQ N 1 0.13810 357313.6 ; wlj
CA NC 1 0.13390 404174.4 ; ADE,GUA,CYT
C! NC 1 0.13390 404174.4 ; wlj
NC NC 1 0.13200 418400.0 ; wlj pyridazine
NC NZ 1 0.12400 460240.0 ; wlj azide
NZ NZ 1 0.11200 460240.0 ; wlj azide
CA HA 1 0.10800 307105.6 ; PHE, etc.
CB CB 1 0.13700 435136.0 ; ADE,GUA
CR CS 1 0.13700 435136.0 ; wj
CV CW 1 0.13700 435136.0 ; wlj imidazole
CB CN 1 0.14190 374049.6 ; TRP
CB N* 1 0.13740 364844.8 ; ADE,GUA
CB NA 1 0.13740 364844.8 ; wlj
CB NB 1 0.13910 346435.2 ; ADE,GUA,HIS
CB NC 1 0.13540 385764.8 ; ADE,GUA
CR NC 1 0.13540 385764.8 ; wj
CW CW 1 0.13750 428441.6 ;
CK HA 1 0.10800 284512.0 ;
CK H5 1 0.10800 307105.6 ;
CK N* 1 0.13710 368192.0 ;
CK NA 1 0.13710 368192.0 ;
CK NB 1 0.13040 442667.2 ;
CM CM 1 0.13400 459403.2 ; wlj
CM C= 1 0.13400 459403.2 ; wlj
CW C= 1 0.13650 459403.2 ;
C= C= 1 0.14600 322168.0 ; wlj 1,3-diene 3/97
C C 1 0.15100 292880.0 ; wlj oxalic acid, etc.
C C_2 1 0.15100 292880.0 ; wlj oxalic acid, etc.
C C_3 1 0.15100 292880.0 ; wlj oxalic acid, etc.
C= C 1 0.14600 322168.0 ; wlj acrolein
C= C_2 1 0.14600 322168.0 ; wlj acrolein
C= C_3 1 0.14600 322168.0 ; wlj acrolein
CT C+ 1 0.14600 445847.0 ; wlj- JACS 94, 4632 (1972)
C+ HC 1 0.10840 445847.0 ; wlj- -idem-
CM CT 1 0.15100 265265.6 ; wlj
C= CT 1 0.15100 265265.6 ; wlj
CM HC 1 0.10800 284512.0 ; wlj
CM H4 1 0.10800 307105.6 ;
C= HC 1 0.10800 284512.0 ; wlj
HC C 1 0.10900 284512.0 ; wlj 7/96
HC C_2 1 0.10900 284512.0 ; wlj 7/96
HC C_3 1 0.10900 284512.0 ; wlj 7/96
CT CZ 1 0.14700 326352.0 ; wlj 9/98 do 11/98
CA CZ 1 0.14510 334720.0 ; wlj 9/98
CY CZ 1 0.14510 334720.0 ; wlj
CZ NZ 1 0.11570 543920.0 ; wlj 9/98
CZ CZ 1 0.12100 962320.0 ; do 11/98- JPOC, 9, 191 (1996)
HC CZ 1 0.10800 351456.0 ; do 01/99- JPOC, 9, 191 (1996)
CM N* 1 0.13650 374886.4 ;
CM NA 1 0.13650 374886.4 ; copy from above for CytH+ (jtr 5-14-91)
CN NA 1 0.13800 358150.4 ; TRP
CQ HA 1 0.10800 307105.6 ;
CQ H5 1 0.10800 307105.6 ;
CQ NC 1 0.13240 420073.6 ;
CR HA 1 0.10800 307105.6 ;
CR H5 1 0.10800 307105.6 ;
CR NA 1 0.13430 399153.6 ; HIS
CR NB 1 0.13350 408358.4 ; HIS(MOD)
CT CT 1 0.15290 224262.4 ; CHARMM 22 parameter file
CT CT_2 1 0.15290 224262.4 ; AA Calpha
CT CT_3 1 0.15290 224262.4 ; Pro CD
CT CT_4 1 0.15290 224262.4 ; Trifluoroethanol
CT HC 1 0.10900 284512.0 ; CHARMM 22 parameter file
CT_2 HC 1 0.10900 284512.0 ; AA Calpha
CT_3 HC 1 0.10900 284512.0 ; Pro CD
CT_4 HC 1 0.10900 284512.0 ; Trifluoroethanol
CT_3 N 1 0.14490 282001.6 ; Pro CD
CT_3 NT 1 0.14490 282001.6 ; Pro CD
CT N 1 0.14490 282001.6 ;
CT_2 N 1 0.14490 282001.6 ; AA Calpha
CT_2 NT 1 0.14480 319657.6 ; -idem-
CT NC 1 0.14490 282001.6 ; wj azide
CY N 1 0.14490 282001.6 ; wj
CT N* 1 0.14750 282001.6 ;
CT NA 1 0.14750 282001.6 ; copy from above for CytH+ (jtr 5-14-91)
CT N2 1 0.14630 282001.6 ; ARG(OL)
CT N3 1 0.14710 307105.6 ; LYS(OL)
CT_2 N3 1 0.14710 307105.6 ; AA Calpha
CT_3 N3 1 0.14710 307105.6 ; Pro CD
CT OH 1 0.14100 267776.0 ;
CT_4 OH 1 0.14100 267776.0 ; ifluoroethanol
NT OH 1 0.14500 267776.0 ; wlj
NT OS 1 0.14500 267776.0 ; wlj
N OH 1 0.13800 334720.0 ; wlj
CT OS 1 0.14100 267776.0 ;
CT S 1 0.18100 185769.6 ; CYX(OL)
CY S 1 0.18100 185769.6 ; wj
CR S 1 0.17600 209200.0 ; wlj
CW S 1 0.17400 209200.0 ; wlj
CA SH 1 0.17400 209200.0 ; wlj
CT SH 1 0.18100 185769.6 ; CYS(OL)
CT Cl 1 0.17810 205016.0 ; wlj- from MM2 (Tet 31, 1971 (75))
CA Cl 1 0.17250 251040.0 ; wlj
CM Cl 1 0.17250 251040.0 ; wlj
C Cl 1 0.17900 251040.0 ; wlj
C_2 Cl 1 0.17900 251040.0 ; wlj
C_3 Cl 1 0.17900 251040.0 ; wlj
CZ Cl 1 0.16370 276144.0 ; wlj
CT Br 1 0.19450 205016.0 ; wlj
CA Br 1 0.18700 251040.0 ; wlj
CM Br 1 0.19000 251040.0 ; wlj
C Br 1 0.19800 251040.0 ;
C_2 Br 1 0.19800 251040.0 ;
C_3 Br 1 0.19800 251040.0 ;
CZ Br 1 0.17840 276144.0 ; wlj
CA I 1 0.20800 230120.0 ; wlj
CV HA 1 0.10800 307105.6 ;
CV H4 1 0.10800 307105.6 ;
CV NB 1 0.13940 343088.0 ; ADE,GUA,HIS
CW NB 1 0.13940 343088.0 ;
CW H4 1 0.10800 307105.6 ;
CW HA 1 0.10800 307105.6 ; pyrrole- wlj
CW NA 1 0.13810 357313.6 ; TRP,HIS
CW N 1 0.13810 357313.6 ;
CY CY 1 0.15090 217568.0 ; cyclopropanes- wlj
CY CT 1 0.15100 234304.0 ; -idem-
CY HC 1 0.10880 284512.0 ; -idem-
H N 1 0.10100 363171.2 ;
H N3 1 0.10100 363171.2 ;
H N* 1 0.10100 363171.2 ;
H N2 1 0.10100 363171.2 ; URA,GUA,HIS
H NA 1 0.10100 363171.2 ; URA,GUA,HIS
H NT 1 0.10100 363171.2 ;
H3 N2 1 0.10100 363171.2 ; ADE,GUA,CYT,GLN,ASN,ARG
H3 N3 1 0.10100 363171.2 ; LYS(OL)
HO OH 1 0.09450 462750.4 ; SUG(OL) wlj mod 0.96-> 0.945
HO OS 1 0.09450 462750.4 ; SUG(OL) 6/6/94
HS SH 1 0.13360 229283.2 ; CYS(OL)
LP S 1 0.06790 502080.0 ;
LP SH 1 0.06790 502080.0 ;
O2 P 1 0.14800 439320.0 ; SUG(OL)
O P 1 0.14800 439320.0 ;
OH P 1 0.16100 192464.0 ; SUG(OL)
OS P 1 0.16100 192464.0 ; SUG(OL)
CT P 1 0.18430 177401.6 ; wlj 11/95 MM3 based JACS 114, 8536 (92)
CA P 1 0.17800 184096.0 ;
CT P+ 1 0.18200 177401.6 ; wlj 9/97
S S 1 0.20380 138908.8 ; CYX(OL) SCHERAGA
CT C3 1 0.15260 217568.0 ; Added DSM (from C3-CH)
CA NB 1 0.13910 346435.2 ; Added DSM (from CB-NB)
CA N 1 0.13810 357313.6 ; Added DSM (from GUA)
CB CT 1 0.15100 265265.6 ; Added DSM (from CA-CT)
CT F 1 0.13320 307105.6 ; PAK CT-F for CHF3 (emd 5-09-94)
CA F 1 0.13540 351456.0 ; wlj
CM F 1 0.13400 351456.0 ; wlj
CZ F 1 0.12790 376560.0 ; wlj
C F 1 0.13570 351456.0 ; wlj
C_2 F 1 0.13570 351456.0 ; wlj
C_3 F 1 0.13570 351456.0 ; wlj
CT CO 1 0.15290 224262.4 ; =CT-CT- wd 3/95
OH CO 1 0.13800 267776.0 ; =CO-OS- wd 3/96
HC CO 1 0.10900 284512.0 ; =CT-HC- wd 3/95
SY C3 1 0.18100 185769.6 ;
SY CA 1 0.17700 284512.0 ;
SY OY 1 0.14400 585760.0 ;
SZ OY 1 0.15300 585760.0 ;
SY N 1 0.16700 363171.2 ;
SY CT 1 0.17700 284512.0 ;
SZ CT 1 0.17900 284512.0 ;
U OU 1 0.18000 418400.0 ; J Phys Chem 97, 5685 (1993)
CA S 1 0.17600 209200.0 ; thioanisole
CM S 1 0.17600 209200.0 ;
CM CY 1 0.15100 265265.6 ;
CY NT 1 0.14480 319657.6 ;
SY NT 1 0.17700 284512.0 ;
C NT 1 0.15220 265265.6 ;
C_2 NT 1 0.15220 265265.6 ;
C_3 NT 1 0.15220 265265.6 ;
C CW 1 0.14900 334720.0 ;
C_2 CW 1 0.14900 334720.0 ;
C_3 CW 1 0.14900 334720.0 ;
[ constrainttypes ]
; this section is implemented manually from bond & angle values
; account for larger inertia with heavy hydrogens
#ifdef HEAVY_H
; constraints for the rigid NH3 groups
MNH3 CT 2 0.188929
MNH3 CT_2 2 0.188929
MNH3 MNH3 2 0.160473
; constraints for rigid umbrella-shaped NH2 group
MNH2 CT 2 0.175302
MNH2 CT_2 2 0.175302
MNH2 MNH2 2 0.135084
; constraints for 1st type rigid CH3 (angle *-CT-HC is 109.5)
MCH3A C 2 0.203533
MCH3A C_2 2 0.203533
MCH3A CW 2 0.201930
MCH3A CV 2 0.201930
MCH3A CS 2 0.201129
MCH3A CA 2 0.202464
MCH3A CB 2 0.202464
MCH3A N 2 0.197052
MCH3A S 2 0.229582
MCH3A MCH3A 2 0.184320
; constraints for 2nd type rigid CH3 (angle *-CT-HC is 110.7)
MCH3B CT 2 0.205384
MCH3B CT_2 2 0.205384
MCH3B CT_3 2 0.205384
MCH3B CO 2 0.205384
MCH3B MCH3B 2 0.182913
#else
; no heavy hydrogens.
; constraints for the rigid NH3 groups
MNH3 CT 2 0.158255
MNH3 CT_2 2 0.158255
MNH3 MNH3 2 0.080236
; constraints for rigid umbrella-shaped NH2 group
MNH2 CT 2 0.152820
MNH2 CT_2 2 0.152820
MNH2 MNH2 2 0.067542
; constraints for 1st type rigid CH3 (angle *-CT-HC is 109.5)
MCH3A C 2 0.166040
MCH3A C_2 2 0.166040
MCH3A CW 2 0.164312
MCH3A CV 2 0.164312
MCH3A CS 2 0.163448
MCH3A CA 2 0.164888
MCH3A CB 2 0.164888
MCH3A N 2 0.159040
MCH3A S 2 0.193874
MCH3A MCH3A 2 0.092160
; constraints for 2nd type rigid CH3 (angle *-CT-HC is 110.7)
MCH3B CT 2 0.167031
MCH3B CT_2 2 0.167031
MCH3B CT_3 2 0.167031
MCH3B CO 2 0.167031
MCH3B MCH3B 2 0.091456
#endif
; angle-derived constraints for OH and SH groups in proteins
; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C.
N HO 2 0.18682
C HO 2 0.19393
CA HO 2 0.19393
CT HO 2 0.19305
CO HO 2 0.19039
CT HS 2 0.23593
CA HS 2 0.23018
[ angletypes ]
; i j k func th0 cth
HW OW HW 1 109.500 627.600 ; For TIP4F Water - wj 1/98
HW OW LP 1 54.750 418.400 ; For TIP4F Water - wj 1/98
OU U OU 1 180.000 1255.200 ; J Phys Chem 97, 5685 (1993)
HC C* CW 1 126.800 292.880 ;
HC C* CB 1 126.800 292.880 ;
HC CS CW 1 126.800 292.880 ;
HC CS CB 1 126.800 292.880 ;
HA CA CW 1 126.900 292.880 ; wlj - pyrrole
HC C= CW 1 122.000 292.880 ; wlj
HA CW CA 1 130.700 292.880 ; wlj
HA CW C= 1 130.700 292.880 ; wlj
HA CW NA 1 121.600 292.880 ; wlj
CT CW NA 1 121.600 585.760 ; wlj
C! CW NA 1 121.600 585.760 ; wlj
CT CW OS 1 121.600 585.760 ; wlj
C! CW OS 1 121.600 585.760 ; wlj
CA CW NA 1 121.600 585.760 ; wlj
HA CW CV 1 130.700 292.880 ; wlj - imidazole
HA CV CW 1 128.200 292.880 ; wlj
HC CT CZ 1 108.500 292.880 ; wlj
CT CT CR 1 114.000 527.184 ;
CT CT CZ 1 112.700 488.273 ; wlj
CT CZ CZ 1 180.000 1255.200 ; do 11/98 - JPOC, 9, 191(1996)
CA CZ CZ 1 180.000 1338.880 ; wlj
HC CZ CZ 1 180.000 937.216 ; do 1/99 - JPOC, 9, 191(1996)
CA CA CZ 1 120.000 585.760 ; wlj
CA CA CR 1 120.000 527.184 ;
CA CA CX 1 120.000 711.280 ;
CA CR NB 1 111.000 585.760 ; wlj
CT CZ NZ 1 180.000 1255.200 ; wlj
N2 CZ NZ 1 180.000 1255.200 ; wlj
CA CZ NZ 1 180.000 1255.200 ; wlj
CT CX NA 1 121.600 585.760 ; jtr - copy from CT-CW-NA for HIP
HA CX CX 1 130.700 292.880 ; jtr - copy from HA-CW-CV for HIP
CX CX NA 1 106.300 585.760 ; jtr - copy from CV-CW-NA for HIP
CX NA CR 1 109.800 585.760 ; jtr - copy from CW-NA-CR for HIP
C3 C N 1 116.600 585.760 ; ACET(OL) BENEDETTI
C3 C O 1 120.400 669.440 ; ACET(OL)
C3 C O_2 1 120.400 669.440 ; ACET(OL)
C3 C O_3 1 120.400 669.440 ; ACET(OL)
C3 C_2 O_2 1 120.400 669.440 ; ACET(OL)
C3 C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
CA C CA 1 120.000 711.280 ; TYR(OL) GELIN
CA C_2 CA 1 120.000 711.280 ; TYR(OL) GELIN
CA C OH 1 120.000 585.760 ; TYR(OL) GELIN
CA CA O 1 120.000 585.760 ;
CA CA OH 1 120.000 585.760 ;
CA CA SH 1 120.000 585.760 ; wlj
CA CA OS 1 120.000 585.760 ; wlj
CM CM OS 1 123.000 585.760 ; wlj
C= CM OS 1 123.000 585.760 ; wlj
CM CM OH 1 123.000 585.760 ; wlj
C= CM OH 1 123.000 585.760 ; wlj
CB C NA 1 111.300 585.760 ; GUA
CB C_2 NA 1 111.300 585.760 ; GUA
CB C O 1 128.800 669.440 ; GUA
CB C O_2 1 128.800 669.440 ; GUA
CB C O_3 1 128.800 669.440 ; GUA
CB C_2 O_2 1 128.800 669.440 ; GUA
CB C N 1 111.300 585.760 ; wlj
CS C O 1 128.200 669.440 ; wj
CS C O_2 1 128.200 669.440 ; wj
CS C O_3 1 128.200 669.440 ; wj
CS C_2 O_2 1 128.200 669.440 ; wj
CM C NA 1 114.100 585.760 ; THY
CM C_2 NA 1 114.100 585.760 ; THY
CM C O 1 125.300 669.440 ; THY
CM C O_2 1 125.300 669.440 ; THY
CM C O_3 1 125.300 669.440 ; THY
CM C_2 O_2 1 125.300 669.440 ; THY
CM C C 1 117.200 669.440 ; (JP 1-6-91)
CM C C_2 1 117.200 669.440 ; (JP 1-6-91)
CM C C_3 1 117.200 669.440 ; (JP 1-6-91)
CM C_2 C 1 117.200 669.440 ; (JP 1-6-91)
CM C_2 C_2 1 117.200 669.440 ; (JP 1-6-91)
CM C_2 C_3 1 117.200 669.440 ; (JP 1-6-91)
CM C OH 1 108.000 585.760 ;
C= C O 1 124.000 669.440 ; wlj
C= C O_2 1 124.000 669.440 ; wlj
C= C O_3 1 124.000 669.440 ; wlj
C= C_2 O_2 1 124.000 669.440 ; wlj
C= C OH 1 108.000 585.760 ;
C= C HC 1 116.000 669.440 ; wlj
C= C_2 HC 1 116.000 669.440 ; wlj
CT C N 1 116.600 585.760 ;
CT_2 C N 1 116.600 585.760 ;
CA C N 1 115.500 585.760 ; wlj 8/97 benzamide
CM C N 1 115.500 585.760 ; wlj
CT C O 1 120.400 669.440 ;
CT C O_2 1 120.400 669.440 ;
CT C O_3 1 120.400 669.440 ;
CT C_2 O_2 1 120.400 669.440 ;
CT_2 C O 1 120.400 669.440 ;
CT_2 C O_2 1 120.400 669.440 ;
CT_2 C O_3 1 120.400 669.440 ;
CT_2 C_2 O_2 1 120.400 669.440 ; 4
CA C O 1 120.400 669.440 ; wlj
CA C O_2 1 120.400 669.440 ; wlj
CA C O_3 1 120.400 669.440 ; wlj
CA C_2 O_2 1 120.400 669.440 ; wlj
CT NO ON 1 117.500 669.440 ; wlj nitro
CA NO ON 1 117.500 669.440 ; wlj nitro
CT CT NO 1 111.100 527.184 ; wlj nitro
HC CT NO 1 105.000 292.880 ; wlj nitro
CA CA NO 1 120.000 711.280 ; wlj nitro
HC C N 1 114.000 334.720 ; wlj
HC C OS 1 115.000 334.720 ; -idem-
HC C_2 OS 1 115.000 334.720 ; -idem-
HC C OH 1 115.000 334.720 ; -idem-
O C HC 1 123.000 292.880 ; wlj
O_2 C HC 1 123.000 292.880 ; wlj
O_3 C HC 1 123.000 292.880 ; wlj
O_2 C_2 HC 1 123.000 292.880 ; wlj
NC C HC 1 122.000 292.880 ; wlj
NC C_2 HC 1 122.000 292.880 ; wlj
CT C OH 1 108.000 585.760 ; RCOOH wlj 2/15/95
CT_2 C OH 1 108.000 585.760 ;
CT C CT 1 116.000 585.760 ; wlj 7/96
CT C_2 CT 1 116.000 585.760 ; wlj 7/96
CT C CA 1 116.000 585.760 ; wlj
CT C_2 CA 1 116.000 585.760 ; wlj
C= C CT 1 116.000 585.760 ; wlj
C= C_2 CT 1 116.000 585.760 ; wlj
CT C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
CT_2 C_3 O2 1 117.000 585.760 ; GLU(OL) SCH JPC 79,2379
CT CT Cl 1 109.800 577.392 ; wlj - from MM2
C CT Cl 1 109.800 577.392 ; wlj
C CT_2 Cl 1 109.800 577.392 ;
CA CA Cl 1 120.000 627.600 ;
CM CM Cl 1 121.500 627.600 ;
Cl CM HC 1 114.000 502.080 ;
Cl CT Cl 1 111.700 652.704 ;
HC CT Cl 1 107.600 426.768 ;
CT CT Br 1 110.000 577.392 ;
C CT Br 1 109.800 577.392 ;
C_2 CT Br 1 109.800 577.392 ;
C_3 CT Br 1 109.800 577.392 ;
CT C Cl 1 109.000 627.600 ;
CT C_2 Cl 1 109.000 627.600 ; wlj
CT C Br 1 109.000 627.600 ; wlj
CT C_2 Br 1 109.000 627.600 ; wlj
O C Cl 1 119.000 627.600 ; wlj
O_2 C Cl 1 119.000 627.600 ; wlj
O_3 C Cl 1 119.000 627.600 ; wlj
O_2 C_2 Cl 1 119.000 627.600 ; wlj
O C Br 1 119.000 627.600 ; wlj
O_2 C Br 1 119.000 627.600 ; wlj
O_3 C Br 1 119.000 627.600 ; wlj
O_2 C_2 Br 1 119.000 627.600 ; wlj
CA CA Br 1 120.000 627.600 ; wlj
CM CM Br 1 120.000 627.600 ; wlj
Br CM HC 1 114.000 502.080 ; wlj
Br CT Br 1 111.700 652.704 ; wlj
HC CT Br 1 107.600 426.768 ; wlj
CA CA I 1 120.000 627.600 ; wlj
CA CA F 1 120.000 669.440 ; wlj
CM CM F 1 121.500 669.440 ; wlj
C CM F 1 121.500 669.440 ; wlj
F CM HC 1 112.000 418.400 ; wlj
F CM F 1 108.000 669.440 ; wlj
F C O 1 121.000 669.440 ; wlj
F C O_2 1 121.000 669.440 ; wlj
F C O_3 1 121.000 669.440 ; wlj
F C_2 O_2 1 121.000 669.440 ; wlj
F C CT 1 111.000 669.440 ; wlj
F C_2 CT 1 111.000 669.440 ; wlj
N C O 1 122.900 669.440 ; AA(OL)
N C O_2 1 122.900 669.440 ; AA(OL)
N C O_3 1 122.900 669.440 ; AA(OL)
N C_2 O_2 1 122.900 669.440 ; AA(OL)
N C N 1 114.200 585.760 ; copy from above for Urea (jtr 5-14-91)
N C_2 N 1 114.200 585.760 ; copy from above for Urea (jtr 5-14-91)
N* C NA 1 115.400 585.760 ; URA
N* C_2 NA 1 115.400 585.760 ; URA
N* C NC 1 118.600 585.760 ; CYT
N* C_2 NC 1 118.600 585.760 ; CYT
NA C NA 1 118.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
NA C_2 NA 1 118.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
N* C O 1 120.900 669.440 ; URA,CYT
N* C O_2 1 120.900 669.440 ; URA,CYT
N* C O_3 1 120.900 669.440 ; URA,CYT
N* C_2 O_2 1 120.900 669.440 ; URA,CYT
NA C O 1 120.600 669.440 ; URA(2),GUA
NA C O_2 1 120.600 669.440 ; URA(2),GUA
NA C O_3 1 120.600 669.440 ; URA(2),GUA
NA C_2 O_2 1 120.600 669.440 ; URA(2),GUA
NC C O 1 122.500 669.440 ; CYT
NC C O_2 1 122.500 669.440 ; CYT
NC C O_3 1 122.500 669.440 ; CYT
NC C_2 O_2 1 122.500 669.440 ; CYT
NC C NA 1 118.600 585.760 ;
NC C_2 NA 1 118.600 585.760 ;
NA CM H4 1 119.100 292.880 ;
N CA HA 1 119.100 292.880 ; wlj
ON NO ON 1 125.000 669.440 ; wlj nitro
O_3 C OH 1 121.000 669.440 ; RCOOH wlj 2/15/95
O2 C_3 O2 1 126.000 669.440 ; GLU(OL) SCH JPC 79,2379
CB C* CT 1 128.600 585.760 ; TRP(OL)
CB C* CW 1 106.400 711.280 ; TRP(OL)
CT C* CW 1 125.000 585.760 ; TRP(OL)
CB CS CT 1 128.600 585.760 ;
CB CS CW 1 106.400 711.280 ;
CT CS CW 1 125.000 585.760 ; TRP(OL)
CT CT NT 1 109.470 470.281 ; wlj - MM3 based - JACS 112, 8314 (90)
C3 CT NT 1 109.470 470.281 ; wlj - MM3 based - JACS 112, 8314 (90)
CT CT_2 NT 1 109.470 470.281 ;
C CA CA 1 120.000 711.280 ; TYR(OL)
C_2 CA CA 1 120.000 711.280 ; TYR(OL)
C_3 CA CA 1 120.000 711.280 ; TYR(OL)
C CA HA 1 120.000 292.880 ;
C_2 CA HA 1 120.000 292.880 ;
C_3 CA HA 1 120.000 292.880 ;
CA CA CA 1 120.000 527.184 ; PHE(OL)
CA C! CA 1 120.000 527.184 ; wlj
CA C! C! 1 120.000 527.184 ; wlj
CA CA C! 1 120.000 527.184 ; wlj
CA C! CR 1 120.000 527.184 ; wlj
CA C! CS 1 120.000 527.184 ; wlj
CA C! CW 1 120.000 527.184 ; wlj
CA C! CU 1 120.000 527.184 ; wlj
CA C! CV 1 120.000 527.184 ; wlj
CA CA CB 1 120.000 527.184 ; TRP(OL)
CA CA CN 1 120.000 711.280 ; TRP(OL)
CA CA CM 1 124.000 585.760 ; wlj/mp
CA CM CT 1 119.700 711.280 ; wlj/mp
CA CM C= 1 117.000 711.280 ;
CA CA CT 1 120.000 585.760 ; PHE(OL)
CA CA NT 1 120.100 585.760 ; wlj/rr anilines
CA CA HA 1 120.000 292.880 ;
C! CA HA 1 120.000 292.880 ; wlj
CT NC CQ 1 118.600 585.760 ;
CT NC NZ 1 120.000 585.760 ; wlj azide
NC NZ NZ 1 180.000 836.800 ; wlj azide
CT CT NC 1 109.000 543.920 ; wlj azide
NC CA HA 1 116.000 292.880 ; wlj 12/96 based on pyridine
CA CA NC 1 124.000 585.760 ; wlj -idem-
CA C! NC 1 124.000 585.760 ; wlj -idem-
C! CA NC 1 124.000 585.760 ; wlj -idem-
C! C! NC 1 124.000 585.760 ; wlj -idem-
CA NC CA 1 117.000 585.760 ; wlj -idem-
CA NC C! 1 117.000 585.760 ; wlj -idem-
CA NC CY 1 125.800 585.760 ; wlj
CA CA CW 1 107.400 585.760 ; wlj 1/97 based on pyrrole
CV NA H 1 120.000 292.880 ;
CW NA CW 1 109.800 585.760 ; wlj -idem-
CW NA CT 1 125.800 585.760 ;
CV CW NA 1 106.300 585.760 ; wlj 1/97 based on imidazole
CV CW N 1 106.300 585.760 ; wlj imidazole
CW CV NB 1 111.000 585.760 ; wlj -idem-
CW NA CR 1 109.800 585.760 ; wlj -idem-
CB NA CR 1 109.800 585.760 ; wlj
CW C= C= 1 106.000 292.880 ; wlj
CA NA CK 1 109.800 585.760 ; wlj
NC CA CT 1 116.000 585.760 ; wlj
NC CQ CT 1 115.500 585.760 ; wlj
NC CQ O 1 122.500 669.440 ;
NB CV CT 1 124.500 585.760 ; wlj
CA CV NB 1 111.000 585.760 ; wlj
CA NC NC 1 117.000 585.760 ; wlj pyridazine
CT NC NC 1 117.000 585.760 ; wlj azo
OS CW CS 1 110.600 585.760 ; wlj
OS CW CA 1 110.600 585.760 ; wlj
OS CW C= 1 110.000 585.760 ; wlj furan
CW OS CW 1 106.500 585.760 ; wlj furan
CW OS CB 1 106.500 585.760 ; wlj furan
CR OS CB 1 106.500 585.760 ; wlj furan
OS CW HA 1 113.400 292.880 ; wlj furan
S CW HA 1 113.400 292.880 ; wlj
S CR CA 1 111.000 585.760 ; wlj
S CR HA 1 113.400 292.880 ; wlj
S CW CV 1 111.000 585.760 ; wlj
S CW CS 1 111.000 585.760 ; wlj
S CW N 1 115.000 585.760 ;
NA CW CS 1 107.700 585.760 ; wj/nm
CW CS CS 1 107.300 585.760 ; -idem-
CW CS HA 1 125.700 292.880 ; -idem-
CW CS C! 1 125.700 585.760 ; -idem-
CS CW C! 1 132.100 585.760 ; -idem-
CS CS C! 1 127.500 585.760 ; -idem-
CS CW HA 1 132.100 292.880 ; -idem-
CS CW CT 1 132.100 585.760 ; -idem-
CS CW CA 1 132.100 585.760 ; -idem-
CS CS HA 1 127.500 292.880 ; -idem-
CU NB NA 1 104.100 585.760 ; -idem-
CW NB NA 1 104.100 585.760 ; -idem-
NB CU HA 1 118.900 292.880 ; -idem-
NB CU CA 1 111.900 585.760 ; -idem-
NB CU CT 1 118.900 585.760 ; -idem-
NB CW CT 1 118.900 585.760 ; -idem-
NB CW S 1 115.000 585.760 ;
CU CS CW 1 103.800 585.760 ; -idem-
CW CS CW 1 103.800 585.760 ; -idem-
NB CU CS 1 111.900 585.760 ; -idem-
NB CW CS 1 111.900 585.760 ; -idem-
CA CU HA 1 128.600 292.880 ; -idem-
CU CA HA 1 128.200 292.880 ; -idem-
CU CA CW 1 103.800 585.760 ; -idem-
CU NB OS 1 105.300 585.760 ; -idem-
NB NA CW 1 113.100 468.608 ; -idem-
CB NA NB 1 113.100 468.608 ; -idem-
CR NA CT 1 125.800 585.760 ;
CR NA NB 1 113.100 468.608 ; -idem-
NB NA H 1 118.400 468.608 ; -idem-
NB NA CA 1 118.400 585.760 ; -idem-
NB NA CT 1 118.400 585.760 ; -idem-
CW OS NB 1 108.900 585.760 ; -idem-
NB CR OS 1 115.000 585.760 ; -idem-
NB CR S 1 115.000 585.760 ; -idem-
CR OS CW 1 104.000 585.760 ; -idem-
CV CW OS 1 108.000 585.760 ; -idem-
HA CR OS 1 117.000 292.880 ; -idem-
OS CM HC 1 114.500 292.880 ;
CB CA HA 1 120.000 292.880 ;
CB CA N2 1 123.500 585.760 ; ADE
CB CA NC 1 117.300 585.760 ; ADE
CM CA N2 1 120.100 585.760 ;
CA CA N2 1 120.100 585.760 ; wlj
CM CA NC 1 121.500 585.760 ;
CM CA NA 1 121.500 585.760 ; copy from above for CytH+ (jtr 5-14-91)
CN CA HA 1 120.000 292.880 ;
NY CA NY 1 111.800 585.760 ; jtr: neutral ARG
NZ CA NY 1 124.100 585.760 ; jtr: neutral ARG
CA NZ H 1 113.000 292.880 ; jtr: neutral ARG
CA NZ H3 1 113.000 292.880 ; jtr: neutral ARG
CA NY H 1 112.500 418.400 ; jtr: neutral ARG
CA NY H3 1 112.500 418.400 ; jtr: neutral ARG
CA NY CT 1 120.500 418.400 ; jtr: neutral ARG
H NY H 1 106.400 364.845 ; jtr: neutral ARG
H3 NY H3 1 106.400 364.845 ; jtr: neutral ARG
CT NY H 1 109.500 292.880 ; jtr: neutral ARG
CT NY H3 1 109.500 292.880 ; jtr: neutral ARG
CT CT NY 1 111.200 669.440 ; jtr: neutral ARG
HC CT NY 1 109.500 292.880 ; jtr: neutral ARG
N2 CA N2 1 120.000 585.760 ; ARG(OL)
N2 CA NA 1 116.000 585.760 ; GUA
N2 CA NC 1 119.300 585.760 ; ADE,GUA
N2 CQ NC 1 119.300 585.760 ; wlj
N2 CQ N 1 116.000 585.760 ; wlj
NA CA NC 1 123.300 585.760 ; GUA
C CB CB 1 119.200 711.280 ; GUA
C_2 CB CB 1 119.200 711.280 ; GUA
C_3 CB CB 1 119.200 711.280 ; GUA
C CB NB 1 130.000 585.760 ; GUA
C_2 CB NB 1 130.000 585.760 ; GUA
C_3 CB NB 1 130.000 585.760 ; GUA
N CQ NC 1 123.300 585.760 ; wlj
C CS CW 1 130.000 585.760 ; wj
C_2 CS CW 1 130.000 585.760 ; wj
C_3 CS CW 1 130.000 585.760 ; wj
C CB CW 1 130.000 585.760 ; wj
C_2 CB CW 1 130.000 585.760 ; wj
C_3 CB CW 1 130.000 585.760 ; wj
C* CB CA 1 134.900 711.280 ; TRP(OL)
CA CB CA 1 134.900 711.280 ; TRP(OL)
C* CB CN 1 108.800 711.280 ; TRP(OL)
CS CB CA 1 134.900 711.280 ;
CS CB CN 1 108.800 711.280 ;
CA CB CB 1 117.300 711.280 ; ADE
CA CB CN 1 116.200 711.280 ; TRP
CA CB NB 1 132.400 585.760 ; ADE
CB CB N* 1 106.200 585.760 ; GUA,ADE
CB CB NA 1 106.200 585.760 ; wlj
CS CR NA 1 106.200 585.760 ; wj
CR CS CW 1 110.400 585.760 ; wj
CB CB NC 1 127.700 585.760 ; GUA,ADE
CB CB N 1 127.700 585.760 ; wj
CS CR NC 1 127.700 585.760 ; wj
N* CB NC 1 126.200 585.760 ; GUA,ADE
NA CB NC 1 126.200 585.760 ; wlj
NB CB N 1 126.200 585.760 ; wj
NB CR N 1 126.200 585.760 ; wj
NA CR NC 1 126.200 585.760 ; wj
CT CW CV 1 130.700 585.760 ; jtr: HID CB-CG-CD2
CT CV CW 1 130.700 585.760 ; jtr: HIE CB-CG-CD2
CT CX CX 1 130.700 585.760 ; jtr: HIP CB-CG-CD2
CT CW CW 1 120.000 585.760 ;
CW CW NA 1 120.000 585.760 ;
CA CA NA 1 108.700 585.760 ; TRP(OL)
N* CK NB 1 113.900 585.760 ;
NA CK NB 1 113.900 585.760 ; wlj
NA CK H5 1 123.050 292.880 ;
N* CK H5 1 123.050 292.880 ;
NB CK H5 1 123.050 292.880 ;
C CM C3 1 119.700 711.280 ; THY
C_2 CM C3 1 119.700 711.280 ; THY
C_3 CM C3 1 119.700 711.280 ; THY
C CM CM 1 120.700 711.280 ;
C_2 CM CM 1 120.700 711.280 ;
C_3 CM CM 1 120.700 711.280 ;
C CM CT 1 119.700 585.760 ;
C_2 CM CT 1 119.700 585.760 ;
C_3 CM CT 1 119.700 585.760 ;
C CA CT 1 119.700 585.760 ; wlj
C_2 CA CT 1 119.700 585.760 ; wlj
C_3 CA CT 1 119.700 585.760 ; wlj
C CM HC 1 119.700 292.880 ;
C_2 CM HC 1 119.700 292.880 ;
C_3 CM HC 1 119.700 292.880 ;
CA CM CM 1 117.000 711.280 ;
CA CM HC 1 123.300 292.880 ;
CM CM CT 1 124.000 585.760 ; wlj
CM C= C= 1 124.000 585.760 ; wlj
CM C= C 1 118.700 585.760 ; wlj
CM C= C_2 1 118.700 585.760 ; wlj
CM C= C_3 1 118.700 585.760 ; wlj
CM C= CT 1 124.000 585.760 ; wlj
C= C= CT 1 124.000 585.760 ; wlj
CT CM C= 1 124.000 585.760 ; mwm
CM CT CM 1 112.400 527.184 ; mwm
CM CT OS 1 120.000 585.760 ;
CM CT OH 1 109.500 418.400 ;
CM CM HC 1 120.000 292.880 ; wlj
CM CM H4 1 119.700 292.880 ;
CM C= HC 1 120.000 292.880 ; wlj
C= CM HC 1 120.000 292.880 ; wlj
C= C= HC 1 120.000 292.880 ; wlj
C C= HC 1 119.700 292.880 ;
C_2 C= HC 1 119.700 292.880 ;
C_3 C= HC 1 119.700 292.880 ;
CT C HC 1 115.000 292.880 ; wlj
CT C_2 HC 1 115.000 292.880 ; wlj
CA C HC 1 115.000 292.880 ; wlj
CA C_2 HC 1 115.000 292.880 ; wlj
CT CM HC 1 117.000 292.880 ; wlj
HC CM HC 1 117.000 292.880 ; wlj
CT CM CT 1 130.000 585.760 ; wlj
CT C+ CT 1 120.000 1445.990 ; wlj JACS 94, 4632 (1972)
CT C+ HC 1 120.000 1204.992 ; wlj -idem-
CT CT C+ 1 105.000 527.184 ; wlj
HC CT C+ 1 105.000 292.880 ; wlj
CM CM N* 1 121.200 585.760 ;
CM CM NA 1 121.200 585.760 ; copy from above for CytH+ (jtr 5-14-91)
HC CM N* 1 119.100 292.880 ;
HC CM NA 1 119.100 292.880 ; copy from above for CytH+ (jtr 5-14-91)
CA CN CB 1 122.700 711.280 ; TRP
CA CN NA 1 132.800 585.760 ; TRP(OL)
CB CA CW 1 106.400 527.184 ;
CB CA CT 1 128.600 585.760 ;
CB CN NA 1 104.400 585.760 ;
HA CQ NC 1 115.450 292.880 ;
H5 CQ NC 1 115.450 292.880 ;
NC CQ NC 1 129.100 585.760 ;
HA CR NA 1 120.000 292.880 ;
HA CX NA 1 120.000 292.880 ; jtr: HIP HD2-CD2-NE2
HA CR NB 1 120.000 292.880 ;
HA CK N* 1 120.000 292.880 ;
HA CK NA 1 120.000 292.880 ; wlj
HA CK NB 1 120.000 292.880 ; wlj
NA CR NA 1 120.000 585.760 ; HISP(OL)
NA CR NB 1 120.000 585.760 ; HIS(OL)
NA CR CT 1 125.000 585.760 ; wlj
NB CR CT 1 125.000 585.760 ; wlj
NA CR SY 1 120.000 585.760 ; wlj
NB CR SY 1 120.000 585.760 ; wlj
C CT CT 1 111.100 527.184 ; AA
C_2 CT CT 1 111.100 527.184 ; AA
C_3 CT CT 1 111.100 527.184 ; AA
C CT CT_2 1 111.100 527.184 ; AA
C_2 CT CT_2 1 111.100 527.184 ; AA
C_3 CT CT_2 1 111.100 527.184 ; AA
C CT_2 CT 1 111.100 527.184 ; AA
C_2 CT_2 CT 1 111.100 527.184 ; AA
C_3 CT_2 CT 1 111.100 527.184 ; AA
CM CT CT 1 111.100 527.184 ; -idem- wlj
CW CT HC 1 109.500 292.880 ; jtr: HID HB-CB-CG
CV CT HC 1 109.500 292.880 ; jtr: HIE HB-CB-CG
CX CT HC 1 109.500 292.880 ; jtr: HIP HB-CB-CG
C CT HC 1 109.500 292.880 ;
C_2 CT HC 1 109.500 292.880 ;
C_3 CT HC 1 109.500 292.880 ;
C CT_2 HC 1 109.500 292.880 ;
C_2 CT_2 HC 1 109.500 292.880 ;
C_3 CT_2 HC 1 109.500 292.880 ;
C CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
C_2 CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
C_3 CT N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
C CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
C_2 CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
C_3 CT_2 N 1 110.100 527.184 ; AA WORK DONE ON 6/23/82
C CT NC 1 110.100 527.184 ; wj
C_2 CT NC 1 110.100 527.184 ; wj
C_3 CT NC 1 110.100 527.184 ; wj
C* CT CT 1 115.600 527.184 ; TRP(OL)
C* CT CT_2 1 115.600 527.184 ; TRP(OL)
C* CT HC 1 109.500 292.880 ;
CS CT CT 1 115.600 527.184 ; wj
CS CT HC 1 109.500 292.880 ; wj
CA CT CT 1 114.000 527.184 ; PHE(OL) SCH JPC 79,2379
CA CT CT_2 1 114.000 527.184 ; PHE(OL) SCH JPC 79,2379
CA CT HC 1 109.500 292.880 ;
CW CT CT 1 114.000 527.184 ; jtr: HID CA-CB-CG
CW CT CT_2 1 114.000 527.184 ; jtr: HID CA-CB-CG
CV CT CT 1 114.000 527.184 ; jtr: HIE CA-CB-CG
CV CT CT_2 1 114.000 527.184 ; jtr: HIE CA-CB-CG
CX CT CT 1 114.000 527.184 ; jtr: HIP CA-CB-CG
CX CT CT_2 1 114.000 527.184 ; jtr: HIP CA-CB-CG
CM CT HC 1 109.500 292.880 ;
C= CT HC 1 109.500 292.880 ; wlj
CT CT CT 1 112.700 488.273 ; CHARMM 22 parameter file
CT_2 CT CT 1 112.700 488.273 ; CHARMM 22 parameter file
CT CT_2 CT 1 112.700 488.273 ; CHARMM 22 parameter file
CT CT CT_3 1 112.700 488.273 ; CHARMM 22 parameter file
C3 CT C3 1 109.500 334.720 ;
C3 CT C 1 109.500 527.184 ; from CA-CT-CT
CT_2 CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
CT CT_2 HC 1 110.700 313.800 ; CHARMM 22 parameter file
CT CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
CT CT_3 HC 1 110.700 313.800 ; CHARMM 22 parameter file
CT_3 CT HC 1 110.700 313.800 ; CHARMM 22 parameter file
CT CT_4 HC 1 110.700 313.800 ; Trifluoroethanol
CT CT N 1 109.700 669.440 ; ALA JACS 94, 2657
CT CT_2 N 1 109.700 669.440 ; ALA JACS 94, 2657
CT CT_3 N 1 109.700 669.440 ; Pro CD
CT CT_3 NT 1 109.700 669.440 ; Pro CD
CT CT N* 1 109.500 418.400 ;
CT CT N2 1 111.200 669.440 ; ARG JCP 76, 1439
C CT N3 1 111.200 669.440 ; Amino terminal residues
C_2 CT N3 1 111.200 669.440 ; Amino terminal residues
C_3 CT N3 1 111.200 669.440 ; Amino terminal residues
C CT_2 N3 1 111.200 669.440 ; Amino terminal residues
C_2 CT_2 N3 1 111.200 669.440 ; Amino terminal residues
C_3 CT_2 N3 1 111.200 669.440 ; Amino terminal residues
C CT NT 1 111.200 669.440 ; wlj
C CT_2 NT 1 111.200 669.440 ; wlj
C_2 CT NT 1 111.200 669.440 ; wlj
C_3 CT NT 1 111.200 669.440 ; wlj
CA CT N 1 109.700 669.440 ;
CA CT NT 1 111.200 669.440 ; wlj
CA CT NA 1 111.200 669.440 ; wlj
CT CT NA 1 111.200 669.440 ;
CT CA N 1 109.700 669.440 ; MDDR
CT CT N3 1 111.200 669.440 ; LYS(OL) JCP 76, 1439
CT CT_2 N3 1 111.200 669.440 ; LYS(OL) JCP 76, 1439
CT CT_3 N3 1 111.200 669.440 ; CD
CT CT OH 1 109.500 418.400 ;
CT_2 CT OH 1 109.500 418.400 ;
CT CT_4 OH 1 109.500 418.400 ; Trifluoroethanol
CA CT OH 1 109.500 418.400 ; wlj
CT CT OS 1 109.500 418.400 ;
CA CT OS 1 109.500 418.400 ;
CT CT S 1 114.700 418.400 ; CYX SCHERAGA JPC 79,1428
CT_2 CT S 1 114.700 418.400 ; CYX SCHERAGA JPC 79,1428
CT CT SH 1 108.600 418.400 ; CYS
CT_2 CT SH 1 108.600 418.400 ; CYS
CA CT S 1 114.700 418.400 ; wlj
CW CT S 1 114.700 418.400 ; wlj
CT NT H 1 109.500 292.880 ;
CT_3 NT H 1 109.500 292.880 ;
CT_2 NT H 1 109.500 292.880 ;
CA NT H 1 111.000 292.880 ; wlj/rr anilines
CA NT CT 1 109.500 418.400 ; -idem-
CT NT CT 1 107.200 433.462 ; wlj - MM3 based JACS 112, 8314 (90)
CT NT C3 1 107.200 433.462 ; -idem-
C3 NT C3 1 107.200 433.462 ; -idem-
HC CT HC 1 107.800 276.144 ; CHARMM 22 parameter file
HC CT_2 HC 1 107.800 276.144 ; CHARMM 22 parameter file
HC CT_3 HC 1 107.800 276.144 ; CHARMM 22 parameter file
HC CT_4 HC 1 107.800 276.144 ; Trifluoroethanol
CY CY HC 1 117.200 313.800 ; cyclopropanes - wlj 10/97
CY CY CY 1 60.000 251.040 ; -idem-
CY CY CT 1 117.200 313.800 ; -idem-
CY CT HC 1 110.700 313.800 ; -idem-
HC CY HC 1 114.300 292.880 ; -idem-
HC CY CT 1 114.300 292.880 ; -idem-
CY CY NC 1 89.000 669.440 ;
HC CY NC 1 109.500 292.880 ; small rings
HC CY N 1 108.000 292.880 ; -idem-
CY CY N 1 126.000 313.800 ; -idem-
HC CY S 1 108.000 313.800 ; -idem-
CY CY S 1 128.000 460.240 ; -idem-
CY N C 1 128.000 460.240 ; -idem-
CY N H 1 113.000 334.720 ; -idem-
CY S CT 1 94.000 518.816 ; -idem-
HC CT N 1 109.500 292.880 ;
HC CT_2 N 1 109.500 292.880 ;
HC CT_3 N 1 109.500 292.880 ;
HC CT_3 NT 1 109.500 292.880 ;
HC CT N* 1 109.500 292.880 ;
HC CT NA 1 109.500 292.880 ; copy from above for CytH+ (jtr 5-14-91)
HC CT N2 1 109.500 292.880 ;
HC CT N3 1 109.500 292.880 ;
HC CT_2 N3 1 109.500 292.880 ;
HC CT_3 N3 1 109.500 292.880 ;
HC CT NT 1 109.500 292.880 ; JACS 115, 9620 (93)
HC CT_2 NT 1 109.500 292.880 ;
HC CT NC 1 109.500 292.880 ;
HC CT OH 1 109.500 292.880 ;
C CT OH 1 109.500 418.400 ;
C_2 CT OH 1 109.500 418.400 ;
C_3 CT OH 1 109.500 418.400 ;
HC CT_4 OH 1 109.500 292.880 ; fluoroethanol
HC CT OS 1 109.500 292.880 ; SUG
HC CT S 1 109.500 292.880 ;
HC CT P 1 109.500 343.088 ; wlj 11/95 MM3 based JACS 114, 8536 (92)
CT CT P 1 109.500 359.824 ; -idem-
CA CT P 1 109.500 359.824 ; -idem-
CT CT P+ 1 109.500 359.824 ; wlj 9/97
CT P+ CT 1 109.500 376.560 ; -idem- AMBER OS-P-OS
HC CT P+ 1 109.500 343.088 ; -idem-
HC CT SH 1 109.500 292.880 ;
N* CT OS 1 109.500 418.400 ;
CW CW NB 1 120.000 585.760 ;
HA CV NB 1 120.000 292.880 ;
C* CW HA 1 120.000 292.880 ;
C* CW NA 1 108.700 585.760 ; TRP(OL)
H4 CW NA 1 120.000 292.880 ;
HA CA NA 1 120.000 292.880 ;
C N C3 1 121.900 418.400 ;
C N CT 1 121.900 418.400 ;
C N CT_2 1 121.900 418.400 ;
C N CT_3 1 121.900 418.400 ;
C N CA 1 121.900 418.400 ; wlj
C N H 1 119.800 292.880 ; AA(OL)
C3 N H 1 118.400 317.984 ;
CT N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
CT_2 N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
CT_2 N CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
CT_3 N CT 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
CT_3 N CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
CT_3 NT CT_2 1 118.000 418.400 ; PRO(OL) DETAR JACS 99,1232
CA N CT 1 118.000 418.400 ; wj
CA NC CT 1 118.000 418.400 ; wj
CT N H 1 118.400 317.984 ;
CT_2 N H 1 118.400 317.984 ;
CT_3 N H 1 118.400 317.984 ;
CT_3 N H3 1 118.400 317.984 ;
H N H 1 120.000 292.880 ; ADE,CYT,GUA,GLN,ASN **
H N2 H 1 113.000 292.880 ; wlj
H3 N H3 1 120.000 292.880 ; ADE,CYT,GUA,GLN,ASN **
C N* CM 1 121.600 585.760 ;
C_2 N* CM 1 121.600 585.760 ;
C_3 N* CM 1 121.600 585.760 ;
C NA CM 1 121.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
C_2 NA CM 1 121.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
C_3 NA CM 1 121.600 585.760 ; copy from above for CytH+ (jtr 5-14-91)
C N* CT 1 117.600 585.760 ;
C_2 N* CT 1 117.600 585.760 ;
C_3 N* CT 1 117.600 585.760 ;
C N* H 1 119.200 292.880 ;
C_2 N* H 1 119.200 292.880 ;
C_3 N* H 1 119.200 292.880 ;
C3 N* CB 1 125.800 585.760 ; 9 methylated guan,aden
C3 N* CK 1 128.800 585.760 ;
CM N* CT 1 121.200 585.760 ;
CM N* H 1 119.200 292.880 ;
CM NA H 1 119.200 292.880 ; copy from above for CytH+ (jtr 5-14-91)
C3 N2 CA 1 123.200 418.400 ; ARG(OL)
CA N2 CA 1 123.200 418.400 ;
CA N2 CT 1 123.200 418.400 ; ARG(OL)
CA N2 CX 1 123.200 418.400 ;
N2 CX NZ 1 180.000 585.760 ;
CA N2 H 1 120.000 292.880 ; ARG(OL)
CQ N2 H 1 120.000 292.880 ; wlj
CA N2 H3 1 120.000 292.880 ; ADE,CYT,GUA,ARG
CT N2 H3 1 118.400 292.880 ; ARG(OL)
CT N2 H 1 118.400 292.880 ;
H3 N2 H3 1 120.000 292.880 ; ADE,CYT,GUA,GLN,ASN,ARG
C3 N3 H3 1 109.500 292.880 ;
CT N3 H3 1 109.500 292.880 ; LYS
CT_2 N3 H3 1 109.500 292.880 ; LYS
CT N3 H 1 109.500 292.880 ; LYS
CT_3 N3 H3 1 109.500 292.880 ; Pro CD
CT_3 N3 H 1 109.500 292.880 ; Pro CD
H3 N3 H3 1 109.500 292.880 ; LYS
H N3 H 1 109.500 292.880 ; LYS
CT N3 CT 1 113.000 418.400 ; proline j.phys chem 1979 p 2361
CT_2 N3 CT_3 1 113.000 418.400 ; proline j.phys chem 1979 p 2361
CT_2 N3 CT 1 113.000 418.400 ; proline j.phys chem 1979 p 2361
C NA C 1 126.400 585.760 ; URA
C NA C_2 1 126.400 585.760 ; URA
C NA C_3 1 126.400 585.760 ; URA
C_2 NA C_2 1 126.400 585.760 ; URA
C_2 NA C_3 1 126.400 585.760 ; URA
C_3 NA C_3 1 126.400 585.760 ; URA
C N C 1 126.400 585.760 ; wlj
C NA CA 1 125.200 585.760 ; GUA
C_2 NA CA 1 125.200 585.760 ; GUA
C_3 NA CA 1 125.200 585.760 ; GUA
C N CQ 1 125.200 585.760 ; wj
C NA H 1 116.800 292.880 ; GUA,URA(2)
C_2 NA H 1 116.800 292.880 ; GUA,URA(2)
C_3 NA H 1 116.800 292.880 ; GUA,URA(2)
CA NA H 1 118.000 292.880 ; GUA
CQ N H 1 118.000 292.880 ; wlj
CN NA CW 1 111.600 585.760 ; TRP(OL)
CN NA H 1 123.100 292.880 ; TRP
CR NA H 1 120.000 292.880 ; HIS(OL)
CW NA H 1 120.000 292.880 ; HIS(OL)
CX NA H 1 120.000 292.880 ; jtr HIP
CB N* CK 1 105.400 585.760 ;
CB N* CT 1 125.800 585.760 ;
CB N* H 1 125.800 251.040 ;
CK N* CT 1 128.800 585.760 ;
CK N* H 1 128.800 251.040 ;
CB NA CK 1 105.400 585.760 ; wlj
CB NA CT 1 125.800 585.760 ; wlj
CB NA H 1 125.800 251.040 ; wlj
CK NA CT 1 128.800 585.760 ; wlj
CK NA H 1 128.800 251.040 ; wlj
CB NB CK 1 103.800 585.760 ;
CR NB CV 1 110.000 585.760 ; HIS(OL) wlj 1/97
CR NB CB 1 110.000 585.760 ; wlj
CR NB CW 1 110.000 585.760 ;
C NC CA 1 120.500 585.760 ; CYT
C_2 NC CA 1 120.500 585.760 ; CYT
C_3 NC CA 1 120.500 585.760 ; CYT
CA NC CB 1 112.200 585.760 ; GUA
CA NC CQ 1 118.600 585.760 ;
CQ NC CQ 1 118.600 585.760 ; wlj 1,3,5-triazine
CB NC CQ 1 111.000 585.760 ;
CR NC CQ 1 111.000 585.760 ; wj
C3 NT H 1 108.100 361.498 ; wlj MM3 based
H NT H 1 106.400 364.845 ; wlj MM3 based
H N OH 1 110.200 292.880 ; wlj
C N OH 1 115.700 384.928 ; wlj
N OH HO 1 105.400 410.032 ; wlj
C OH HO 1 113.000 292.880 ; TYR(PHENOL) HARMONY MEOH
CA OH HO 1 113.000 292.880 ;
CM OH HO 1 109.000 292.880 ; wj
C3 OH HO 1 108.500 460.240 ; SUG,SER(OL,mod)
CT OH HO 1 108.500 460.240 ;
CT_4 OH HO 1 108.500 460.240 ; Trifluoroethanol
HO OH P 1 108.500 376.560 ; SUG(OL)
C OS C3 1 116.900 694.544 ;
C_2 OS C3 1 116.900 694.544 ;
O C OS 1 123.400 694.544 ; J.Comp.Chem.1990,11,1181 for SKF8
O C_2 OS 1 123.400 694.544 ; J.Comp.Chem.1990,11,1181 for SKF8
O_2 C_2 OS 1 123.400 694.544 ; J.Comp.Chem.1990,11,1181 for SKF8
C OS CT 1 116.900 694.544 ; -idem-
C_2 OS CT 1 116.900 694.544 ; -idem-
OS C CT 1 111.400 677.808 ; -idem-
OS C_2 CT 1 111.400 677.808 ; -idem-
OS C CT_2 1 111.400 677.808 ; -idem-
OS C CA 1 111.400 677.808 ; wlj
C OS CA 1 116.900 694.544 ; wlj
C_2 OS CA 1 116.900 694.544 ; wlj
OS CO OH 1 111.550 774.876 ; Ha,CarbRes 180,207(88)Merz,JCC 15,1019 (94)
OS CO OS 1 111.550 774.876 ; ACETAL- wlj 2/93
C3 OS CO 1 113.000 836.800 ; -idem-
C3 CO OS 1 109.500 669.440 ; -idem-
C3 CO C3 1 109.500 334.720 ; -idem-
OS CO CT 1 109.500 418.400 ; hexopyranoses : CT-CT-OS- wd 3/95 Glucose
CO CT CT 1 112.700 488.273 ; -idem- : CT-CT-CT- wd 6/95 Glucose
CT CO OH 1 109.500 418.400 ; -idem- : CT-CT-OH- wd 6/95 Glucose
CT CO HC 1 110.700 313.800 ; -idem- : CT-CT-HC- wd 6/95 Glucose
CO OH HO 1 108.500 460.240 ; -idem- : CT-OH-HO- wd 6/95 Glucose
OS CO HC 1 109.500 292.880 ; -idem- : HC-CT-OS- wd 6/95 Glucose
CO OS CT 1 109.500 502.080 ; -idem- : CT-OS-CT- wd 6/95 Glucose
CO CT HC 1 110.700 313.800 ; -idem- : CT-CT-HC- wd 6/95 Glucose
CO CT OH 1 109.500 418.400 ; -idem- : CT-CT-OH- wd 6/95 Glucose
OH CO HC 1 109.500 292.880 ; -idem- : HC-CT-OS- wd 6/95 Glucose
HC CO HC 1 109.500 276.144 ; -idem- : HC-CT-HC- wd 6/95
CA OS NB 1 108.900 585.760 ;
CA OS CA 1 111.000 627.600 ; wlj 9/97
CA OS P 1 120.500 836.800 ; mll
C3 OS P 1 120.500 836.800 ; DMPhos based
CT OS CT 1 109.500 502.080 ;
CT OS CA 1 111.000 627.600 ; wlj 9/97
CT OS CM 1 111.000 627.600 ; wlj
CT OS P 1 120.500 836.800 ;
O2 P O2 1 119.900 1171.520 ; SUG(OL)
O2 P OH 1 108.230 376.560 ; SUG(OL)
O2 P OS 1 108.230 836.800 ; SUG(OL)
OH P OS 1 102.600 376.560 ; SUG(OL)
OS P OS 1 102.600 376.560 ; SUG(OL)
O P OH 1 108.230 836.800 ; SUG(OL)
O P OS 1 108.230 836.800 ; SUG(OL)
OH P OH 1 102.600 376.560 ; SUG(OL)
CT P OS 1 109.500 376.560 ; wlj 11/95
CT P O2 1 109.500 376.560 ; wlj 11/95
CT P O 1 109.500 376.560 ; wlj 11/95
CA P OS 1 109.500 376.560 ; wlj 11/95
CA P OH 1 109.500 376.560 ; wlj 11/95
CA P O 1 109.500 376.560 ; wlj 11/95
C3 S LP 1 96.700 1255.200 ;
C3 S S 1 103.700 569.024 ; CYX(OL) SCHERAGA JPC 79,1428
CT S CT 1 98.900 518.816 ; MET(OL)
CR S CW 1 90.000 619.232 ; wlj
CW S CW 1 97.000 619.232 ; wlj
CT S LP 1 96.700 1255.200 ;
CT S S 1 103.700 569.024 ; CYX(OL) SCHERAGA JPC 79,1428
LP S LP 1 160.000 0.000 ;
LP S S 1 96.700 1255.200 ;
C3 SH HS 1 96.000 368.192 ; CYS(OL)
C3 SH LP 1 96.700 1255.200 ;
CT SH HS 1 96.000 368.192 ; CYS(OL)
CA SH HS 1 96.000 418.400 ; wlj
CT SH LP 1 96.700 1255.200 ;
HS SH HS 1 92.070 292.880 ;
HS SH LP 1 96.700 1255.200 ;
LP SH LP 1 160.000 0.000 ;
P OS P 1 120.500 836.800 ;
CA CT CA 1 109.500 334.720 ; -idem-
CA CT C 1 112.000 527.184 ; wlj
CA CT C_2 1 112.000 527.184 ; wlj
CA CT C_3 1 112.000 527.184 ; wlj
CT CA NA 1 120.000 585.760 ; Added DSM (from CT-CC-NA)
CT CA N2 1 120.100 585.760 ;
N2 CA N 1 120.000 585.760 ;
CA NA CA 1 125.200 585.760 ; Added DSM (from C-NA-CA)
CA CA NB 1 108.700 585.760 ; Added DSM (from CA-CA-NA)
NA CA NB 1 123.300 585.760 ; Added DSM (from NA-CA-NC)
CA NB CA 1 125.200 585.760 ; Added DSM (from C-NA-CA)
HA CA NB 1 119.100 292.880 ; Added DSM (from HC-CM-NA)
CA CA N 1 120.000 585.760 ; Added DSM (from CA-CA-NA)
CA N H 1 119.800 292.880 ; Added DSM (from C-N-H)
CB CT HC 1 109.500 292.880 ; Added DSM (from CA-CT-HC)
CA CB CT 1 120.000 585.760 ; Added DSM (from CA-CA-CT)
CB CA NA 1 108.700 585.760 ; Added DSM (from CA-CA-NA)
CB CB CT 1 120.000 585.760 ; Added DSM (from CA-CA-CT)
CB CB NB 1 110.400 585.760 ; GUA,ADE
CB CT CT 1 114.000 527.184 ; Added DSM (from CA-CT-CT)
CT CT F 1 109.500 418.400 ; PAK F-CT-HC (emd 5-09-94)
CT_4 CT F 1 109.500 418.400 ; Trifluoroethanol
CA CT F 1 109.500 418.400 ; wlj
F CT F 1 109.100 644.336 ; PAK F-CT-F (emd 5-09-94)
HC CT F 1 107.000 334.720 ; wlj
CT C C 1 117.200 669.440 ; (JP 1-6-91) SKF8
CT C C_2 1 117.200 669.440 ; (JP 1-6-91) SKF8
CT C C_3 1 117.200 669.440 ; (JP 1-6-91) SKF8
CT C_2 C 1 117.200 669.440 ; (JP 1-6-91) SKF8
CT C_2 C_2 1 117.200 669.440 ; (JP 1-6-91) SKF8
CT C_2 C_3 1 117.200 669.440 ; (JP 1-6-91) SKF8
C C O 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
C C O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
C C O_3 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
C C_2 O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
C_2 C O 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
C_2 C O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
C_2 C O_3 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
C_2 C_2 O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
C_3 C O 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
C_3 C O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
C_3 C O_3 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
C_3 C_2 O_2 1 121.400 669.440 ; ketone (JP 1-5-91) SKF8
C C N 1 116.600 585.760 ; (JP 1-5-91) SKF8
C_2 C N 1 116.600 585.760 ; (JP 1-5-91) SKF8
C_3 C N 1 116.600 585.760 ; (JP 1-5-91) SKF8
C C_2 N 1 116.600 585.760 ; (JP 1-5-91) SKF8
C_2 C_2 N 1 116.600 585.760 ; (JP 1-5-91) SKF8
C_3 C_2 N 1 116.600 585.760 ; (JP 1-5-91) SKF8
OY SY N 1 107.000 1004.160 ;
OY SY OY 1 119.000 870.272 ;
OY SZ CT 1 107.000 619.232 ;
OY SY CT 1 108.900 619.232 ;
OY SY CA 1 107.200 619.232 ;
N SY CA 1 103.000 836.800 ;
SY CA CA 1 119.400 711.280 ;
SY CT HC 1 109.500 292.880 ;
SZ CT HC 1 109.500 292.880 ;
CT SY CT 1 102.000 518.816 ;
CA SY CT 1 102.000 518.816 ;
CR SY CT 1 102.000 518.816 ;
CU CT SY 1 119.400 711.280 ;
CT SZ CT 1 96.000 518.816 ;
CT CT SY 1 108.600 418.400 ;
CT CT SZ 1 108.600 418.400 ;
N SY CT 1 103.000 836.800 ;
SY N CT 1 120.000 418.400 ;
H N SY 1 111.000 836.800 ;
OS C N 1 111.400 677.808 ; bhap, copy from OS-C-CT rcr HIVRT
OS C_2 N 1 111.400 677.808 ; bhap, copy from OS-C-CT rcr HIVRT
CT NT SY 1 108.600 418.400 ; bhap, copy from CT-CT-SY rcr HIVRT
C CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
C_2 CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
C_3 CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
SY CT F 1 109.500 418.400 ; bhap, copy from CT-CT-F rcr HIVRT
SY NT H 1 115.000 292.880 ; bhap, adjusted from CT-NT-H rcr HIVRT
C CW NA 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
C_2 CW NA 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
C_3 CW NA 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
NT C CW 1 116.000 585.760 ; bhap, copy from CT-C-CT rcr HIVRT
C CW CS 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
C_2 CW CS 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
C_3 CW CS 1 120.000 711.280 ; bhap, copy from C-CA-CA rcr HIVRT
CB CS HA 1 120.000 292.880 ; bhap, copy from CB-CA-HA rcr HIVRT
CW C O 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
CW C O_2 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
CW C O_3 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
CW C_2 O_2 1 120.400 669.440 ; bhap, copy from CA-C-O rcr HIVRT
C NT CT 1 111.100 527.184 ; bhap, copy from C-CT-CT rcr HIVRT
C_2 NT CT 1 111.100 527.184 ; bhap, copy from C-CT-CT rcr HIVRT
C_3 NT CT 1 111.100 527.184 ; bhap, copy from C-CT-CT rcr HIVRT
C CT C 1 111.100 527.184 ; lac, copy from C-CT-CT rcr HIVRT
C_2 CT C 1 111.100 527.184 ; lac, copy from C-CT-CT rcr HIVRT
C_3 CT C 1 111.100 527.184 ; lac, copy from C-CT-CT rcr HIVRT
C CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
C_2 CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
C_3 CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
N CT OS 1 109.500 418.400 ; lac, copy from CT-CT-OS rcr HIVRT
NT C O 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
NT C O_2 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
NT C O_3 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
NT C_2 O_2 1 120.400 669.440 ; nev, copy from CT-C-O rcr HIVRT
NT C CT 1 116.000 585.760 ; nev, copy from CT-C-CT rcr HIVRT
NT C_2 CT 1 116.000 585.760 ; nev, copy from CT-C-CT rcr HIVRT
CA NT C 1 112.000 527.184 ; nev, copy from CA-CT-C rcr HIVRT
CA NT C_2 1 112.000 527.184 ; nev, copy from CA-CT-C rcr HIVRT
CA NT C_3 1 112.000 527.184 ; nev, copy from CA-CT-C rcr HIVRT
CA NT SY 1 108.600 418.400 ; nev, copy from CT-CT-SY rcr HIVRT
OY SY NT 1 108.900 619.232 ; nev, copy from OY-SY-CT rcr HIVRT
NT SY CT 1 102.000 518.816 ; nev, copy from CT-SY-CT rcr HIVRT
NT CT S 1 114.700 418.400 ; nev, copy from CT-CT-S rcr HIVRT
HC CY NT 1 114.300 292.880 ; nev, copy from HC-CY-CT rcr HIVRT
CY CY NT 1 117.200 313.800 ; nev, copy from CY-CY-CT rcr HIVRT
CA NT CY 1 109.500 418.400 ; nev, copy from CA-NT-CT rcr HIVRT
NC CA Cl 1 120.000 627.600 ; nev, copy from CA-CA-Cl rcr HIVRT
CA NT CA 1 109.500 334.720 ; nev, copy from CA-CT-CA rcr HIVRT
NC CA NT 1 116.000 585.760 ; nev, copy from NC-CA-CT rcr HIVRT
CM CM CY 1 124.000 585.760 ; hept, copy from CM-CM-CT rcr HIVRT
CM CY HC 1 109.500 292.880 ; hept, copy from CM-CT-HC rcr HIVRT
CM CY CY 1 114.000 527.184 ; hept, copy from CA-CT-CT rcr HIVRT
C CM CY 1 119.700 585.760 ; hept, copy from C-CM-CT rcr HIVRT
C_2 CM CY 1 119.700 585.760 ; hept, copy from C-CM-CT rcr HIVRT
C_3 CM CY 1 119.700 585.760 ; hept, copy from C-CM-CT rcr HIVRT
N* CM CT 1 120.000 585.760 ; hept, copy from PHE(OL) rcr HIVRT
NA CM CT 1 120.000 585.760 ; hept, copy from PHE(OL) rcr HIVRT
S CM CM 1 119.400 711.280 ; hept, copy from SY-CA-CA rcr HIVRT
S CM N* 1 119.400 711.280 ; hept, copy from SY-CA-CA rcr HIVRT
S CM NA 1 119.400 711.280 ; hept, copy from SY-CA-CA rcr HIVRT
N* CM OS 1 120.000 585.760 ; hept, copy from CA-CA-OS rcr HIVRT
NA CM OS 1 120.000 585.760 ; hept, copy from CA-CA-OS rcr HIVRT
CA S CM 1 104.200 518.816 ; hept, adjusted from CT-S-CT rcr HIVRT
CM OS CA 1 111.000 627.600 ; hept, copy from CT-S-CT rcr HIVRT
CM CT CA 1 109.500 334.720 ; hept, copy from CA-CT-CA rcr HIVRT
S CA CA 1 119.400 711.280 ; thioanisole copy from SY-CA-CA rcr HIVRT
P CA CA 1 119.400 711.280 ;
CA S CT 1 104.200 518.816 ; thioanisole adjusted from CT-S-CT rcr HIVRT
; Charged Glutamine
; See. Patriksson et al. Int. J. Mass. Spectrom. 248 pp 124-135 (2006)
OH C N 1 115.43 292.88
[ dihedraltypes ]
; i j k l func coefficients
; OPLS Fourier dihedraltypes translated to Gromacs Ryckaert-Bellemans form
; according to the formula in the Gromacs manual.
Br C CB CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acyl halide
Br C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; acyl halide
Br CT CT Br 3 -0.52300 0.52300 0.00000 0.00000 0.00000 0.00000 ; dichloride
Br CT CT CT 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl bromide
Br CT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl bromide
C C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
C C N CT 3 21.33840 -0.83680 -20.50160 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
C C CT HC 3 0.17782 0.53346 0.00000 -0.71128 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
C C OH HO 3 29.28800 -6.27600 -23.01200 0.00000 0.00000 0.00000 ; oxalic acid, etc.
C N C N 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; imides
C N CT CA 3 -4.70700 2.92044 1.78656 0.00000 0.00000 0.00000 ; from N-ethylformamide
C N CT CT 3 -4.70700 2.92044 1.78656 0.00000 0.00000 0.00000 ; N-ethylformamide
C N CT HC 3 -0.29079 -0.87237 0.00000 1.16315 0.00000 0.00000 ; N-methylformamide
C N CY CY 3 -4.70700 2.92044 1.78656 0.00000 0.00000 0.00000 ; small ring
C N CY HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
C N OH HO 3 -15.27160 -7.89939 28.03280 -4.86181 0.00000 0.00000 ; hydroxamic acids
C N CT_3 CT 3 15.70255 31.75656 -3.66936 -43.78975 0.00000 0.00000 ; Phi prime peptides AA
C N CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
C N CT_2 CT 3 15.70255 31.75656 -3.66936 -43.78975 0.00000 0.00000 ; Phi prime peptides AA
C N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; Phi bis peptides AA
C CT N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; Phi peptides AA C(O)-N-Ca-C(O)
C_3 CT N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; Phi peptides AA C(O)-N-Ca-C(O)
C CT N CT 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; from Pro (fit to AM1) CD-N-CA-C
C CT CT C* 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ;
C CT CT CA 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone & acyl halide
C CT CT CT 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; butanamide
C CT CT HC 3 -0.20920 -0.62760 0.00000 0.83680 0.00000 0.00000 ;
C CT CT_2 HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ;
C_3 CT CT_2 HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ;
C CT CT_2 C 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ;
C CT NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
C CT_2 NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; aa H2N-terminus
C CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ;
C CT N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; ammonium ion all-atom
C NC OH HO 3 18.82800 -6.27600 -12.55200 0.00000 0.00000 0.00000 ; oxime B3LYP/6-31G*
C NC OS CT 3 18.82800 -6.27600 -12.55200 0.00000 0.00000 0.00000 ; oxime 11/00
C OS CA CA 3 10.46000 0.00000 -10.46000 0.00000 0.00000 0.00000 ; phenyl acetate
C OS CT CT 3 -2.19660 5.20071 0.52719 -3.53130 0.00000 0.00000 ; esters
C OS CT HC 3 0.41421 1.24265 0.00000 -1.65686 0.00000 0.00000 ; esters
C CT_2 N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; Phi peptides AA C(O)-N-Ca-C(O)
C_3 CT_2 N C 3 -10.35749 -29.58716 -1.16734 41.11199 0.00000 0.00000 ; C-term phi.
C CT_2 N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-X
C CT_2 N CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro (fit to AM1) CD-N-CA-C, JT-R 2/10/97
C CT_2 NT CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro (fit to AM1) CD-N-CA-C, JT-R 2/10/97
C_3 CT_2 N CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro COO- terminus.
C_3 CT_2 NT CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ; Pro COO- terminus.
C CT CT CT_2 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; GLUH
C CT_2 CT S 3 -16.25902 9.08765 7.17138 0.00000 0.00000 0.00000 ; Chi for Cyx (Cystine)
C CT_2 CT C* 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
C CT_2 CT C_3 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
C CT_2 CT CA 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
C CT_2 CT CT 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
C CT_2 CT CV 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
C CT_2 CT CW 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
C CT_2 CT CX 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; peptide, aldehyde & ketone
C CT_2 CT HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ; peptide, aldehyde & ketone
C CT_2 CT OH 3 -15.47661 11.82816 3.64845 0.00000 0.00000 0.00000 ; Chi for Ser & Thr
C_3 CT_2 CT OH 3 -15.47661 11.82816 3.64845 0.00000 0.00000 0.00000 ; C-terminal Chi for Ser & Thr
C CT_2 CT SH 3 -16.25902 9.08765 7.17138 0.00000 0.00000 0.00000 ; Chi for Cys (Cysteine)
C CT_2 N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; peptides H-N-CA-C
C_3 CT_2 N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; Zwitterion AAs
C CT_2 N3 CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ;
C CT_2 NT CT_3 3 -5.72371 -18.33847 -5.23419 29.29636 0.00000 0.00000 ;
C* CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
C* CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
C* CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
C* CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
C* CW NA H 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; TRP chi-4
C* CW NA CN 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; TRP chi-4
C3 CT OH HO 3 0.41840 1.25520 0.00000 -1.67360 0.00000 0.00000 ; Alcohols with scl14 = 2,2
C= CM CA CA 3 16.02681 -4.39111 -14.02895 2.39325 0.00000 0.00000 ; styrene
C= CM CT CT 3 0.52719 -6.39734 -1.69452 7.56467 0.00000 0.00000 ; alkenes
C= CM OS CT 3 5.23000 7.32200 -12.55200 0.00000 0.00000 0.00000 ; vinyl ether
C= CT OH HO 3 -1.88280 1.88280 0.00000 0.00000 0.00000 0.00000 ; allyl alcohols
CA C OH HO 3 29.28800 -8.36800 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & esters
CA C OS CT 3 29.28800 -8.36800 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & esters
CA N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides O-C(O)-N-C
CA N C CT 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; amides - V1 changed to 2.3
CA N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; tertiary amide
CA S CT HC 3 1.35352 4.06057 0.00000 -5.41410 0.00000 0.00000 ; sulfide all-atom
CA CA C N 3 4.60240 0.00000 -4.60240 0.00000 0.00000 0.00000 ; aryl amides, benzamides
CA CA C O 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
CA CA C CT 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl ketone
CA CA C HC 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl aldehyde
CA CA C OH 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, ester
CA CA C OS 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
CA CA C O_2 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
CA CA C O_3 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; aryl acid, amide, ester
CA CA S CT 3 2.51040 0.00000 -2.51040 0.00000 0.00000 0.00000 ; thioanisole fit to MP4
CA CA CA N2 3 0.00000 0.00000 16.73600 0.00000 -16.73600 0.00000 ; benzamidine
CA CA CM CM 3 16.02681 -4.39111 -14.02895 2.39325 0.00000 0.00000 ; styrene
CA CA CM CT 3 -1.79284 -0.42886 2.22170 0.00000 0.00000 0.00000 ; 1-methylstyrene
CA CA CT F 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl benzene
CA CA CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
CA CA CT Cl 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl benzene
CA CA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
CA CA N2 H 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline
CA CA N2 H3 3 5.85760 0.00000 -5.85760 0.00000 0.00000 0.00000 ; from aniline
CA CA NO ON 3 4.81160 0.00000 -4.81160 0.00000 0.00000 0.00000 ; CA-CA-NO-ON nitrobenzene
CA CA NT H 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline
CA CA NT CT 3 5.18398 35.93219 -14.35530 -26.76086 0.00000 0.00000 ; substituted-aniline
CA CA OH HO 3 7.03749 0.00000 -7.03749 0.00000 0.00000 0.00000 ; phenol all-atom
CA CA OS P 3 12.51016 0.00000 -12.51016 0.00000 0.00000 0.00000 ; PhOPO3 (2-) mll
CT CT OS P 3 12.51016 0.00000 -12.51016 0.00000 0.00000 0.00000 ; Guess for phosphate in lipids
N3 CT CT OS 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; Guess for lipids
CA CA OS CT 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; anisole
CA CA OS C_2 3 10.46000 0.00000 -10.46000 0.00000 0.00000 0.00000 ; phenyl acetate
CA CA SH HS 3 4.60240 0.00000 -4.60240 0.00000 0.00000 0.00000 ; aromatic thiol
CA CA SY N 3 0.00628 -4.19864 3.21331 0.97905 0.00000 0.00000 ; sulfonamide
CA CA SY2 CT 3 -3.76560 0.00000 3.76560 0.00000 0.00000 0.00000 ; sulfone 10/00 B3LYP PhSO2Me
CA CA C_2 CT 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl ketone
CA CA C_2 HC 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; aryl aldehyde
CA CT C O 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
CA CT C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
CT CT N CT 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; from Pro CG-CD-N-CA
CA CT N CT 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; from Pro CG-CD-N-CA
CA CT P O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
CA CT P OS 3 4.70700 -4.70700 0.00000 0.00000 0.00000 0.00000 ; phosphonates
CA CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; sulfide all-atom
CA CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
CA CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; ethyl benzene
CA CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; ethyl benzene
CA CT CT N3 3 2.09200 -2.09200 0.00000 0.00000 0.00000 0.00000 ; phenethylammonium - JACS 119,12292(97)
CA CT CT NC 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
CA CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; amine all-atom
CA CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; AA H2N-terminus.
CA CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; from alcohol
CA CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; alcohols, ethers AA
CA CT CT C_2 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
CA CT N2 CA 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ; ethylguanidinium ion
CA CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; amine all-atom
CA CT OH HO 3 -1.88280 1.88280 0.00000 0.00000 0.00000 0.00000 ; benzyl alcohols
CA CT OS CO 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ;
CA CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
CA CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
CA CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
CA N2 CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
CA N2 CA NC 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ;
CA N2 CT CT 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ; ethylguanidinium ion
CA NY CT CT 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ; ARGN.
CA N2 CT HC 3 0.37028 1.11086 0.00000 -1.48114 0.00000 0.00000 ; methylguanidinium ion
CA NY CT HC 3 0.37028 1.11086 0.00000 -1.48114 0.00000 0.00000 ; ARGN
CA NC CT CT 3 3.80117 -6.95172 -1.01671 4.16726 0.00000 0.00000 ;
CA NT CT HC 3 1.17152 3.51456 0.00000 -4.68608 0.00000 0.00000 ; amine all-atom
CA OS C O 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; phenyl acetate
CA OS C CT 3 24.05800 -3.13800 -20.92000 0.00000 0.00000 0.00000 ; phenyl acetate
CA OS P O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
CA OS CT CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
CA OS CT CA 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
CA OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
CA SY N H 3 -15.61050 0.70291 20.50579 -5.59819 0.00000 0.00000 ; sulfonamide
CA SY N CT 3 -2.89742 11.18174 12.40975 -20.69406 0.00000 0.00000 ; sulfonamide
CA SY2 CT HC 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
CB C* CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
CB C* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-methylindole
CB C* CT CT_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
CB CA CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
CB CA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
CB CA N2 H 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
CB CS CT CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
CB CS CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; 3-methylindole
CK CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
CK N* CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
CK N* CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
CK NA CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
CK NA CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
CM C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides
CM N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides
CM C= C O 3 30.33400 -5.23000 -25.10400 0.00000 0.00000 0.00000 ; acrolein
CM C= C CT 3 -10.87840 -1.67360 12.55200 0.00000 0.00000 0.00000 ; methyl vinyl ketone
CM C= C OH 3 -5.85760 -6.69440 12.55200 0.00000 0.00000 0.00000 ; acrylic acid
CM C= C= CM 3 21.73797 2.40789 -16.96612 -7.17975 0.00000 0.00000 ; diene C=C-C=C
CM C= C= CT 3 -0.77822 -2.33467 0.00000 3.11290 0.00000 0.00000 ; diene - generic
CM C= C= HC 3 -0.77822 -2.33467 0.00000 3.11290 0.00000 0.00000 ; alkenes all-atom
CM C= C_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acrolein
CM C= C_2 O_2 3 30.33400 -5.23000 -25.10400 0.00000 0.00000 0.00000 ; acrolein
CM CM C N 3 4.18400 -4.18400 0.00000 0.00000 0.00000 0.00000 ; vinyl amides
CM CM C O 3 30.33400 -5.23000 -25.10400 0.00000 0.00000 0.00000 ; acrolein-like
CM CM C OH 3 -5.85760 -6.69440 12.55200 0.00000 0.00000 0.00000 ; acrylic acid-like
CM CM CT CT 3 0.52719 -6.39734 -1.69452 7.56467 0.00000 0.00000 ; alkenes
CM CM CT HC 3 -0.77822 -2.33467 0.00000 3.11290 0.00000 0.00000 ; alkenes all-atom
CM CM OS CT 3 5.23000 7.32200 -12.55200 0.00000 0.00000 0.00000 ; vinyl ether
CM CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
CM CT CT HC 3 0.76567 2.29701 0.00000 -3.06269 0.00000 0.00000 ; alkene
CM CT OH HO 3 -1.88280 1.88280 0.00000 0.00000 0.00000 0.00000 ; allyl alcohols
CM OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
CN NA CW HA 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; chi-4 in TRP
CO CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; hydrocarbon *new* 11/99
CO CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; acetal
CO CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; amine all-atom
CO CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ;
CO OS CT CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ;
CO OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
C_3 CT CT CT 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; carboxylate ion
C_3 CT CT HC 3 -0.47070 -1.41210 0.00000 1.88280 0.00000 0.00000 ; carboxylate ion
C_3 CT_2 CT CT 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; carboxylate ion
C_3 CT_2 CT HC 3 -0.47070 -1.41210 0.00000 1.88280 0.00000 0.00000 ; carboxylate ion
C_2 CT CT CT 3 -4.23421 7.22159 1.90790 -4.89528 0.00000 0.00000 ; aldehyde & ketone
C_2 CT CT HC 3 -0.15899 -0.47698 0.00000 0.63596 0.00000 0.00000 ; aldehyde & ketone
C_2 OS CT CT 3 -2.19660 5.20071 0.52719 -3.53130 0.00000 0.00000 ; esters
C_2 OS CT HC 3 0.41421 1.24265 0.00000 -1.65686 0.00000 0.00000 ; esters
CT_3 N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ;
CT_3 N C CT 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ;
CT_3 N C CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ;
CT_3 N CT_2 CT 3 6.87222 -9.94328 3.07105 0.00000 0.00000 0.00000 ; Pro CD-N-CA-CB
CT_3 NT CT_2 CT 3 6.87222 -9.94328 3.07105 0.00000 0.00000 0.00000 ; Pro CD-N-CA-CB
CT_3 N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
CT_3 NT CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
CT_3 CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
CT_3 CT CT CT_2 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
CT_3 N3 CT_2 CT 3 6.87222 -9.94328 3.07105 0.00000 0.00000 0.00000 ; Pro CD-N-CA-CB
CT_3 N3 CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
CQ CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
CR CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
CR N* CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
CR N* CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
CR NA CT CT 3 -3.55640 2.09200 1.46440 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
CR NA CT OS 3 -9.41400 3.13800 6.27600 0.00000 0.00000 0.00000 ; imidazoles, indoles, purines
CR NA CW HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
CR NA CX CT 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
CR NA CX CX 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
CR NA CX HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
CS CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ;
CS CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
CT C C N 3 -0.20920 1.04600 -0.83680 0.00000 0.00000 0.00000 ; dicarbonyls
CT C C O 3 2.09200 0.00000 -2.09200 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
CT C C CT 3 -4.81160 -1.46440 6.27600 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
CT C C HC 3 -1.50624 -1.67360 3.17984 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
CT C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides C-C(O)-N-H
CT C N CT 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; amides - V1 changed to 2.3
CT C N OH 3 39.31496 -2.94344 -27.62695 -8.74456 0.00000 0.00000 ; hydroxamic acids
CT C CT CT 3 0.81797 -7.90567 0.60250 6.48520 0.00000 0.00000 ; ketone
CT C CT HC 3 0.57530 1.72590 0.00000 -2.30120 0.00000 0.00000 ; ketone
CT C NC CT 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; imine
CT C OH HO 3 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
CT_2 C OH HO 3 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000 ; COOH terminus
CT C OS CT 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
CT N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; amides O-C(O)-N-C
CT N C HC 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; amides - V1 changed to 2.3
CT N C OH 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; carbamates
CT N C OS 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; carbamates
CT N CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
CT N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; tert. amide
CT N SY CT 3 -2.89742 11.18174 12.40975 -20.69406 0.00000 0.00000 ; sulfonamide
CT S S CT 3 -27.45332 10.70058 31.02018 -14.26744 0.00000 0.00000 ; disulfide all-atom
CT S CT HC 3 1.35352 4.06057 0.00000 -5.41410 0.00000 0.00000 ; sulfide all-atom
CT C+ CT CT 3 -4.18400 0.00000 4.18400 0.00000 0.00000 0.00000 ; carbocation
CT C+ CT HC 3 -4.18400 0.00000 4.18400 0.00000 0.00000 0.00000 ; carbocation
CT C= C= HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
CT C= CM CT 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
CT C= CM HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
CT CM C= HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
CT CM CT CT 3 6.32202 -2.48530 0.70710 -4.54382 0.00000 0.00000 ; alkenes
CT CM CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
CT CM OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
CT CO OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
CT CT C F 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acyl halide
CT CT C N 3 4.83252 -7.65254 1.68196 1.13805 0.00000 0.00000 ; propanamide
CT CT C O 3 4.87855 0.00000 -4.87855 0.00000 0.00000 0.00000 ; propanamide
CT_2 CT C O 3 4.87855 0.00000 -4.87855 0.00000 0.00000 0.00000 ; Sidechain.
CT CT C Cl 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acyl halide
CT CT C HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde
CT CT C OH 3 5.31786 0.73220 -2.28446 -3.76560 0.00000 0.00000 ; RCOOH acid
CT_2 CT C OH 3 5.31786 0.73220 -2.28446 -3.76560 0.00000 0.00000 ; RCOOH acid
CT CT_2 C OH 3 5.31786 0.73220 -2.28446 -3.76560 0.00000 0.00000 ; COOH terminus
CT CT C OS 3 -1.15688 -3.47063 0.00000 4.62750 0.00000 0.00000 ; esters
CT CT C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
CT_2 CT C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; RCOOH acid
CT CT_2 C O_3 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; COOH terminus
CT_2 CT C_3 O2 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; COOH terminus
CT CT N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N-ethylformamide, peptides
CT CT N CY 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; small ring amides
CT CT N SY 3 -3.43088 -3.00830 10.59807 -4.15890 0.00000 0.00000 ; sulfonamide
CT CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; disulfide all-atom
CT CT S CT 3 0.94140 2.31375 2.40999 -5.66514 0.00000 0.00000 ; sulfide all-atom
CT CT C* CW 3 -1.49369 1.49369 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
CT_2 CT C* CW 3 -1.49369 1.49369 0.00000 0.00000 0.00000 0.00000 ; TRP Chi-2
CT CT C+ HC 3 -4.18400 0.00000 4.18400 0.00000 0.00000 0.00000 ; carbocation
CT CT CO HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; acetal
CT CT CS CW 3 -1.49369 1.49369 0.00000 0.00000 0.00000 0.00000 ; 3-ethylindole
CT CT CT F 3 1.46440 1.88280 0.00000 -3.34720 0.00000 0.00000 ; alkyl fluoride
CT CT CT N 3 5.48732 0.02719 0.00000 -5.51451 0.00000 0.00000 ; N-propylformamide
CT CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; sulfide all-atom
CT CT CT CT 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; hydrocarbon all-atom
CT CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; butanamide
CT CT CT Cl 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl chloride
CT CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
CT CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
CT CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; ammonium ion all-atom
CT CT CT NA 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
CT CT CT NC 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
CT CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; amine all-atom
CT CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus.
CT CT CT NY 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ;
CT CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; alcohols, ethers AA
CT CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; alcohols, ethers AA
CT CT CT SH 3 2.78446 0.27823 0.82844 -3.89112 0.00000 0.00000 ; thiol all-atom
CT CT CT SY 3 2.78446 0.27823 0.82844 -3.89112 0.00000 0.00000 ; thiol all-atom (mod 11/99)
CT CT CT CT_2 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; peptide sidechain
CT CT CT SY2 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ;
CT CT CV CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
CT CT CV NB 3 4.90992 -1.78029 1.09621 -4.22584 0.00000 0.00000 ; 5-ethylimidazole
CT CT CW NA 3 1.04600 -3.55640 2.51040 0.00000 0.00000 0.00000 ; 2-ethyl pyrrole
CT CT CZ CZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
CT CT N2 H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; guanidinium
CT CT N2 H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom,
CT CT N3 H 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; ammonium ion all-atom
CT CT N3 CT 3 3.04176 -1.35144 0.51881 -2.20915 0.00000 0.00000 ; 2ary ammonium
CT CT N3 H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
CT CT NC NZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; azides
CT CT NO ON 3 1.67360 0.00000 -1.67360 0.00000 0.00000 0.00000 ; CT-CT-NO-ON nitroethane
CT CT NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
CT CT_3 NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom
CT CT_2 NT H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; H2N-terminus
CT CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; amine all-atom
CT CT NY H 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
CT CT NY H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
CT CT OH HO 3 -0.44350 3.83255 0.72801 -4.11705 0.00000 0.00000 ; alcohols AA
CT CT_4 OH HO 3 0.26778 -9.36798 9.10020 0.00000 0.00000 0.00000 ; trifluoroethanol
CT CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; ethers AA
CT CT P+ CT 3 1.04600 1.04600 2.09200 -4.18400 0.00000 0.00000 ; phosphonium ion
CT CT SH HS 3 -1.34516 5.85551 1.17989 -5.69024 0.00000 0.00000 ; thiol all-atom (mod 11/99)
CT CT SY N 3 0.00628 -4.19864 3.21331 0.97905 0.00000 0.00000 ; sulfonamide
CT CT C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
CT CT_2 C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
CT CT C_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde
CT CT C_2 OS 3 -1.15688 -3.47063 0.00000 4.62750 0.00000 0.00000 ; esters
CT CT C_2 O_2 3 3.10662 -3.77606 -5.13795 5.80739 0.00000 0.00000 ; aldehyde & ketone
CT CT CT_3 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ;
CT CT CT_3 NT 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ;
CT CT CT_3 HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
CT CT CT_3 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
CT CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
CT CT CT_2 HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
CT CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
CT CT SY2 CT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfone
CT CT SY2 OY 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfone
CT CX NA H 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
CT CY CY CY 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000 ; cycropropane
CT CY CY HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; small ring *new* 11/99
CT N2 CA N 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
CT N2 CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
CT NY CA NZ 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; ARGN.
CT NY CA NY 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; ARGN.
CT N3 CT HC 3 0.63179 1.89535 0.00000 -2.52714 0.00000 0.00000 ; 2ary ammonium
CT NC NZ NZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; azides
CT NT CT HC 3 1.17152 3.51456 0.00000 -4.68608 0.00000 0.00000 ; amine all-atom
CT NT NT H 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
CT NT NT CT 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic hydrazines
CT NT OH HO 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
CT NT OS CT 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic hydroxylamines
CT OS C N 3 16.73600 4.18400 -20.92000 0.00000 0.00000 0.00000 ; carbamates
CT OS C O 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & esters
CT OS C HC 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
CT OS P CT 3 -3.34720 2.09200 13.80720 -12.55200 0.00000 0.00000 ; phosphonates
CT OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; Me2PO4 (-)
CT OS P OS 3 1.04600 3.13800 10.04160 -4.18400 0.00000 0.00000 ; Me2PO4 (-), from Amber.
CT OS CM HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
CT OS CO HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
CT OS CO OH 3 -6.45801 0.80961 5.68187 -0.03347 0.00000 0.00000 ; hexopyranoses
CT OS CO OS 3 -6.45801 0.80961 5.68187 -0.03347 0.00000 0.00000 ; hexopyranoses
CT OS CT HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
CT OS CT OH 3 -5.35761 13.61683 8.44331 -16.70253 0.00000 0.00000 ; acetals AA
CT OS CT OS 3 -5.35761 13.61683 8.44331 -16.70253 0.00000 0.00000 ; acetals AA
CT OS NT H 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
CT OS C_2 HC 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
CT OS C_2 O_2 3 21.43881 0.00000 -21.43881 0.00000 0.00000 0.00000 ; esters
CT P+ CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; phosphonium ion
CT SY N H 3 -15.61050 0.70291 20.50579 -5.59819 0.00000 0.00000 ; sulfonamide
CT C_2 C= HC 3 0.57530 1.72590 0.00000 -2.30120 0.00000 0.00000 ; ketone
CT C_2 CT CT 3 0.81797 -7.90567 0.60250 6.48520 0.00000 0.00000 ; ketone
CT C_2 CT HC 3 0.57530 1.72590 0.00000 -2.30120 0.00000 0.00000 ; ketone
CT C_2 OS CT 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
CT CT_3 N CT_2 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; Pro CG-CD-N-CA
CT CT_3 NT CT_2 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; Pro CG-CD-N-CA
CT CT_3 N3 H3 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; amine all-atom,
CT CT_3 N3 CT_2 3 -8.97677 -76.68644 -8.61067 94.27389 0.00000 0.00000 ; Pro CG-CD-N-CA
CT CT_2 C N 3 5.00825 -1.69870 -0.37238 -2.93716 0.00000 0.00000 ; Psi prime peptides AA
CT CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides X-CT_2-C(O)-O
CT CT_2 N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-R
CT CT_2 N3 H3 3 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000 ; peptides H-N-CA-R
CT SY2 CT HC 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
CT_2 C N H 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; peptide C-C(O)-N-H
CT_2 C N CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide - V1 changed to 2.3
CT C N CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide for ACE
CT N C CT_2 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide for NAC
CT_2 N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; peptide O-C(O)-N-C
CT_2 N C HC 3 30.28798 -4.81160 -25.47638 0.00000 0.00000 0.00000 ; peptide - V1 changed to 2.3
CT_2 N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptide tert. amide
CT_2 N CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
CT_2 NT CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
CT_2 N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptide tert. amide
CT CT C O2 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; ASP
CT_2 CT C O2 3 2.28446 0.00000 -2.28446 0.00000 0.00000 0.00000 ; ASP
CT_2 CT C N 3 -9.49768 -6.36386 8.89936 6.96218 0.00000 0.00000 ; ASN
CT_2 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; MET
CT_2 CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
CT_2 CT CV CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
CT_2 CT CV NB 3 4.73838 -1.52507 1.30541 -4.51872 0.00000 0.00000 ; HID, HIE, HIP
CT_2 CT CW CV 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
CT_2 CT CW NA 3 4.73838 -1.52507 1.30541 -4.51872 0.00000 0.00000 ; HID, HIE, HIP
CT_2 CT CX CX 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
CT_2 CT CX NA 3 4.73838 -1.52507 1.30541 -4.51872 0.00000 0.00000 ; HID, HIE, HIP
CT_2 CT OH HO 3 -4.16308 6.71114 3.63590 -6.18395 0.00000 0.00000 ; Ser & Thr 02/00
CT_2 CT SH HS 3 -1.50624 5.37225 1.17989 -5.04590 0.00000 0.00000 ; thiol all-atom
CT_2 N3 CT_3 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
CU CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
CU CT SY N 3 0.00628 -4.19864 3.21331 0.97905 0.00000 0.00000 ; sulfonamide
CV CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
CV CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
CV CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
CV CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
CV CW CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HID, HIE, HIP, Also Use: H-C-C-C(bz)
CW C* CT HC 3 -1.00416 -3.01248 0.00000 4.01664 0.00000 0.00000 ; 3-methylindole
CW CS CT HC 3 -1.00416 -3.01248 0.00000 4.01664 0.00000 0.00000 ; 3-methylindole
CW CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ; aromatics
CW CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
CW CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
CW CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
CW CV CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HID, HIE, HIP, Also Use: H-C-C-C(bz)
CW NA CR HA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID, &chi-4,4 prime,5 in HIP
CW NA CR NB 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID, chi-5 in HIE
CX CT CT HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
CX CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides
CX CT CT_2 HC 3 0.96650 2.89951 0.00000 -3.86601 0.00000 0.00000 ;
CX CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; Chi-1 peptides AA
CX CX CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HID, HIE, HIP, Also Use: H-C-C-C(bz)
CX CX NA H 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ; chi-3 in HID, HIP
CX N2 CA N2 3 33.20422 0.00000 -33.20422 0.00000 0.00000 0.00000 ; methylguanidinium ion
CX NA CR HA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-5 in HIE
CX NA CR NA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-5 in HIE
CY N C O 3 25.47638 0.00000 -25.47638 0.00000 0.00000 0.00000 ; small ring amides
CY CY N H 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
CY CY CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; small ring *new* 11/99
CY CY CY HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
CZ CT CT HC 3 0.76567 2.29701 0.00000 -3.06269 0.00000 0.00000 ; alkyne, nitrile
CZ CZ CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
Cl C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; acyl halide
Cl CM CM Cl 3 55.22880 3.34720 -58.57600 0.00000 0.00000 0.00000 ; chloroalkene
Cl CT CT Cl 3 -0.52300 0.52300 0.00000 0.00000 0.00000 0.00000 ; dichloride
Cl CT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl chloride
Cl CT CT NT 3 4.18400 -4.18400 0.00000 0.00000 0.00000 0.00000 ; 2-chloroethylamin
F C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; acyl halide
F CT CT F 3 -5.23000 5.23000 0.00000 0.00000 0.00000 0.00000 ; 1,2-difluoride
F CT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; alkyl fluoride
F CT CT OH 3 1.12968 3.38904 0.00000 -4.51872 0.00000 0.00000 ; trifluoroethanol
F CT CT_4 HC 3 0.65689 1.97066 0.00000 -2.62755 0.00000 0.00000 ; trifluoroethanol
F CT CT_4 OH 3 1.12968 3.38904 0.00000 -4.51872 0.00000 0.00000 ; trifluoroethanol
H N C N 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; imides
H N C O 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides wlj 6/20/97
H N C HC 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; amides
H N C OH 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; carbamates
H N C OS 3 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000 ; carbamates
H N CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; N-methylformamide
H N CY HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
H N OH HO 3 -15.86991 -5.69442 21.56434 0.00000 0.00000 0.00000 ; hydroxamic acids
H N CT_2 HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-HC
H N CT_2 C 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-CT
H N2 CA N2 3 16.31760 0.00000 -16.31760 0.00000 0.00000 0.00000 ; guanidinium ion
H N2 CA NC 3 2.92880 -2.92880 0.00000 0.00000 0.00000 0.00000 ; Adenine RZ
H N2 CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; methylguanidinium ion
H N3 CT HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; ammonium ion all-atom
H NA CR HA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID
H NA CR NA 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-5 in HIE
H NA CR NB 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ; chi-4 in HID
H NA CW HA 3 12.55200 0.00000 -12.55200 0.00000 0.00000 0.00000 ; chi-4 in TRP
H NA CX HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; chi-4 prime in HIE
H NT CT HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; amine all-atom
H NT CT_3 HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; amine all-atom
H NT CT_2 HC 3 0.83680 2.51040 0.00000 -3.34720 0.00000 0.00000 ; H2N-terminus
H NT NT H 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
H NT OH HO 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; generic
H NY CA NY 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
H3 NY CA NY 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
H NY CA NZ 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
H3 NY CA NZ 3 -1.26775 3.02085 1.74473 -3.49782 0.00000 0.00000 ; neutral ARG
H3 N2 CA N2 3 16.31760 0.00000 -16.31760 0.00000 0.00000 0.00000 ; guanidinium ion
H3 N2 CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; methylguanidinium ion
H3 N3 CT_3 HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; peptides H-N-CA-HC
H3 N3 CT_2 HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; peptides H-N-CA-HC
H3 N3 CT HC 3 0.54601 1.63803 0.00000 -2.18405 0.00000 0.00000 ; ammonium ion all-atom
H3 NY CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; methylguanidinium ion
H3 NZ CA NY 3 16.31760 0.00000 -16.31760 0.00000 0.00000 0.00000 ; ARGN
HC C C N 3 -0.62760 1.88280 -1.25520 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
HC C C O 3 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
HC C C HC 3 1.67360 -1.67360 0.00000 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
HC C CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; aldehyde
HC C NC HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; imine
HC C OH HO 3 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
HC C= C= HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
HC C= CM HC 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
HC C= C_2 O_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acrolein
HC CM C N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
HC CM C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ;
HC CM CT HC 3 0.66525 1.99576 0.00000 -2.66102 0.00000 0.00000 ; alkene
HC CT C N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; acetamide
HC CT C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; all carbonyls
HC CT C O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; caboxylates
HC CT C OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
HC CT C OS 3 0.27615 0.82844 0.00000 -1.10458 0.00000 0.00000 ; esters
HC CT C O_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde, ketone, ester
HC CT C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
HC CT N SY 3 -2.93508 -1.91418 6.09609 -1.24684 0.00000 0.00000 ; sulfonamide
HC CT P O2 3 0.52300 1.56900 0.00000 -2.09200 0.00000 0.00000 ; phosphonates
HC CT P OS 3 0.52300 1.56900 0.00000 -2.09200 0.00000 0.00000 ; phosphonates
HC CT S S 3 1.16734 3.50201 0.00000 -4.66935 0.00000 0.00000 ; disulfide all-atom
HC CT CA N2 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; MDDR amine all-atom
HC CT CA NT 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; amine all-atom
HC CT CO OS 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
HC CT CT N 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; N-ethylformamide
HC CT CT S 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; sulfide all-atom
HC CT CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon *new* 11/99
HC CT CT N2 3 -1.21755 -3.65264 0.00000 4.87018 0.00000 0.00000 ; ethylguanidinium ion
HC CT CT N3 3 0.80333 2.40999 0.00000 -3.21331 0.00000 0.00000 ; ammonium ion all-atom
HC CT CT NO 3 -0.47070 -1.41210 0.00000 1.88280 0.00000 0.00000 ; nitroethane
HC CT CT NT 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; amine all-atom
HC CT CT_2 NT 3 -4.09614 5.08775 2.96645 -3.95806 0.00000 0.00000 ; H2N-terminus
HC CT CT NY 3 -1.21755 -3.65264 0.00000 4.87018 0.00000 0.00000 ; ARGN.
HC CT CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
HC CT CT OS 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
HC CT CT P+ 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; phosphonium ion
HC CT CT SH 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; thiol all-atom
HC CT CT SY2 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
HC CT CT SY 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; sulfide all-atom
HC CT CU NB 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; from HC-CT-CV-NB
HC CT CV NB 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; HID, HIE, HIP
HC CT CW NA 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; HID, HIE, HIP Also Use: H-C-C-N
HC CT CX NA 3 0.87864 2.63592 0.00000 -3.51456 0.00000 0.00000 ; HID, HIE, HIP
HC CT NO ON 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; HC-CT-NO-ON nitro compounds
HC CT OH HO 3 0.94140 2.82420 0.00000 -3.76560 0.00000 0.00000 ; alcohols AA
HC CT_4 OH HO 3 0.99579 2.98738 0.00000 -3.98316 0.00000 0.00000 ; trifluoroethanol
HC CT OS P 3 0.74684 2.24053 0.00000 -2.98738 0.00000 0.00000 ; Me2PO4 (-)
HC CT SH HS 3 1.00416 3.01248 0.00000 -4.01664 0.00000 0.00000 ; thiol all-atom (mod 11/99)
HC CT SY N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
HC CT C_3 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; carboxylate ion
HC CT_2 C_3 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; carboxylate ion
HC CT C_2 OS 3 0.27615 0.82844 0.00000 -1.10458 0.00000 0.00000 ; esters
HC CT C_2 O_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aldehyde, ketone, ester
HC CT CT_3 N 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ;
HC CT CT_3 NT 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ;
HC CT CT_3 N3 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; N-ethylformamide
HC CT CT_2 N 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; peptide
HC CT CT_2 HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; hydrocarbon all-atom
HC CT CT_2 N3 3 0.97069 2.91206 0.00000 -3.88275 0.00000 0.00000 ; peptide
HC CT SY2 OY 3 0.73220 2.19660 0.00000 -2.92880 0.00000 0.00000 ; sulfone
HC CY CY HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ; small ring *new* 11/99
HC NC NZ NZ 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; azides
HC C_2 CT HC 3 0.75312 2.25936 0.00000 -3.01248 0.00000 0.00000 ; aldehyde
HC CT_3 CT HC 3 0.62760 1.88280 0.00000 -2.51040 0.00000 0.00000 ;
HC CT_2 C N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; Psi bis peptides AA
HC CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides HC-CA-C(O)-O
HC CT_2 C OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
HC CT_2 C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; RCOOH acid
HC CT_2 CT S 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; thiol all-atom
HC CT_2 CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; alcohols, ethers AA
HC CT_2 CT SH 3 0.94559 2.83675 0.00000 -3.78234 0.00000 0.00000 ; thiol all-atom
HO OH C N 3 16.73600 4.18400 -20.92000 0.00000 0.00000 0.00000 ; carbamates
HO OH C O 3 20.92000 0.00000 -20.92000 0.00000 0.00000 0.00000 ; benzoic acids & ester
HO OH C O_3 3 23.01200 0.00000 -23.01200 0.00000 0.00000 0.00000 ; carboxylic acid - aliphatic
HO OH P O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
HO OH P OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; phosphonates
HO OH CO OS 3 -10.17967 2.64847 7.55630 -0.02510 0.00000 0.00000 ; hexopyranoses
N C C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
N C CT_2 N 3 10.36376 -6.60654 -10.49347 6.73624 0.00000 0.00000 ; Psi peptides AA N-CA-C(O)-N
N C CT_2 N3 3 10.36376 -6.60654 -10.49347 6.73624 0.00000 0.00000 ; Psi peptides AA N-CA-C(O)-N
N C CT_2 NT 3 10.36376 -6.60654 -10.49347 6.73624 0.00000 0.00000 ; Psi peptides AA N-CA-C(O)-N
N CA CT NT 3 19.59994 -21.39070 4.05011 -2.25936 0.00000 0.00000 ; MDDR amine all-atom
N CT C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
N CT_2 C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; COOH terminus
N CT_2 C OH 3 14.43480 -11.00392 -3.43088 0.00000 0.00000 0.00000 ; COOH terminus, guess from NT
NT CT_2 C O_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; COOH terminus
NT CT_2 C OH 3 14.43480 -11.00392 -3.43088 0.00000 0.00000 0.00000 ; COOH terminus, guess from NT
N CT C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
N CT_2 C_3 O2 3 3.43088 0.00000 -3.43088 0.00000 0.00000 0.00000 ; carboxylate ion
N CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides N-CA-C(O)-O
N CT_2 CT S 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cyx,
N CT_2 CT OH 3 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000 ; Chi for Ser & Thr
N CT_2 CT SH 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cys
N3 CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides X-CT_2-C(O)-O
N3 CT_2 C_3 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; Zwitterion AAs
N3 CT_2 CT S 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cyx,
N3 CT_2 CT OH 3 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000 ; Chi for Ser & Thr
N3 CT_2 CT SH 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; Chi for Cys
N3 CT CT OH 3 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000 ;
NT CA CT NT 3 19.59994 -21.39070 4.05011 -2.25936 0.00000 0.00000 ; amine all-atom
NT CT C OH 3 14.43480 -11.00392 -3.43088 0.00000 0.00000 0.00000 ; RCOOH acid
NT CT CT NT 3 19.59994 -21.39070 4.05011 -2.25936 0.00000 0.00000 ; amine all-atom
NT CT CT OH 3 16.73600 -16.73600 0.00000 0.00000 0.00000 0.00000 ; 2-aminoethanol 6-31G* fit - wj
NT CT_2 CT OH 3 16.73600 -16.73600 0.00000 0.00000 0.00000 0.00000 ; H2N-terminus
NT CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; H2N-terminus
NT CT_2 CT S 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; H2N-terminus
NT CT_2 CT SH 3 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000 ; H2N-terminus
O C C O 3 16.73600 -3.34720 -13.38880 0.00000 0.00000 0.00000 ; dicarbonyls BMC 8,1881(2000)
O C N OH 3 27.62695 0.00000 -27.62695 0.00000 0.00000 0.00000 ; hydroxamic acids
OH CT CT OH 3 18.96607 -18.96607 0.00000 0.00000 0.00000 0.00000 ; hexopyranoses
OH CT CT OS 3 9.03534 -9.03534 0.00000 0.00000 0.00000 0.00000 ; hexopyranoses
OS CT CT OS 3 -1.15060 1.15060 0.00000 0.00000 0.00000 0.00000 ; polyethers, crown ethers
CA CA N X 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; N-phenylamide
CT CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CA CA CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
NZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; nitriles
O C CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
CT CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CT CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CT CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CT CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CT CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CT CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
OY SY N X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
OY SY C3 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
OY SY CA X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
OY SY OY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
OY SY NT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
OY SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
CT CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
Cl CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
Cl CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
F CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
H N CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
F CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
H N CT_2 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-X
H N2 CA X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
H3 NY CA X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like (used for ARGN)
H N2 CQ X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
H NA CB X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
H NA CR X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
H NA CW X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
HA CR NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
HC CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
N SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
X C CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
X C CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
X C* CB X 3 14.01640 0.00000 -14.01640 0.00000 0.00000 0.00000 ;
X C* CW X 3 54.60120 0.00000 -54.60120 0.00000 0.00000 0.00000 ;
X CA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
X CA CA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CA CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
X CA CN X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
X CA CR X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CA CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CA CU X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CA CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CA NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
X CB N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
X CB CB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CB CN X 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ;
X CB CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CB NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CB NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CB NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CK NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
X CK NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
X CK NC X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
X CM CM X 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
X CN NA X 3 12.76120 0.00000 -12.76120 0.00000 0.00000 0.00000 ;
X CQ N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
X CQ NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CR S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
X CR CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
X CR NA X 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ;
X CR NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
X CR NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
X CR OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring oxazole
X CS CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CS CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CU NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CV CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
X CV NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CV NB X 3 20.08320 0.00000 -20.08320 0.00000 0.00000 0.00000 ;
X CW S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
X CW CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
X CW NA X 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ;
X CW NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
X CW OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring furan
X CY S X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
X CY CY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
X CZ CZ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
X NA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
X NA NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
X NA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
X NB OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring isoxazole
X NC NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X OS S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
X CX CX X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
CT CT CO OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CT CT CO OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
HC CM CT OH 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
HC CM CT OS 3 0.97905 2.93716 0.00000 -3.91622 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CT CM CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CT CM CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CA CA CT OH 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) benzyl alcohols & ethers
CA CA CT OS 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) benzyl alcohols & ethers
CT CT NA CB 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CT CT NA CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CA CT NA CB 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CA CT NA CK 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CA CT NA CR 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CA CT NA CW 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CB NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CK NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CR NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CW NA CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CT CT N* CM 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CT CT N* C 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CT CT N* C_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CT CT N* C_3 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CT CT N* CB 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CM N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
C N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
C_2 N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
C_3 N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CB N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CK N* CT HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) heterocycles
CA CA CT NT 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) aromatics
CA CA CT N 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) aromatics
CA CA CT NA 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) aromatics
CA OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; (From wildcard) MeOPO3 (2-) mll
C3 OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; (From wildcard) MeOPO3 (2-) mll
CT OS CT N 3 -5.23000 7.32200 6.27600 -8.36800 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
CT OS CT N* 3 -5.23000 7.32200 6.27600 -8.36800 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
H N2 CA N 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; (From wildcard) aniline-like
H N2 CA NA 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; (From wildcard) aniline-like
C CT CT Cl 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT CM 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT CO 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT C 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT C_2 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT CT_3 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT CZ 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT C_3 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT CB 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT CR 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT CV 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT CW 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT CX 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT CS 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT C+ 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C= CM CT OH 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
C= CM CT OS 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
CA CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; (From wildcard) disulfide all-atom
CT_2 CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; (From wildcard) disulfide all-atom
CW CT S S 3 2.51876 1.80749 3.49782 -7.82408 0.00000 0.00000 ; (From wildcard) disulfide all-atom
Cl CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
CM CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
CO CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
C CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
C_2 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
CT_3 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
CZ CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
C_3 CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
CB CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
C* CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
CR CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
CV CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
CW CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
CX CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
CS CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
C+ CT CT S 3 3.42461 -3.85974 2.59408 -2.15895 0.00000 0.00000 ; (From wildcard) sulfide all-atom
Cl CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
CM CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
CA CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
CO CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
CT_2 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C_2 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
CT_3 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
CZ CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C_3 CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
CB CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C* CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
CR CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
CV CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
CW CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
CX CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
CS CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
C+ CT CT CU 3 -4.96013 6.28646 1.30959 -2.63592 0.00000 0.00000 ; (From wildcard) butanamide
Cl CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
CM CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
CA CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
CO CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
CT_2 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
C CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
C_2 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
CT_3 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
CZ CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
C_3 CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
CB CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
C* CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
CR CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
CV CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
CW CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
CX CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
CS CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
C+ CT CT N2 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard)
CM CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
CT_2 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
C CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
C CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
C_2 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
CT_3 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
CZ CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
C_3 CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
C_3 CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
CB CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
C* CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
C* CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
CR CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
CV CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
CW CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
CX CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
CV CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
CW CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
CX CT CT_2 NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; H2N-terminus
CS CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
C+ CT CT NT 3 3.33465 -1.55226 2.82001 -4.60240 0.00000 0.00000 ; (From wildcard) amine all-atom
Cl CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CM CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CO CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CT_2 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
C CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
C_2 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CT_3 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CZ CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
C_3 CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CB CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
C* CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CR CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CV CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CW CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CX CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CS CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
C+ CT CT OH 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
Cl CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CM CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CO CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CT_2 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
C CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
C_2 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CT_3 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CZ CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
C_3 CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CB CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
C* CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CR CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CV CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CW CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CX CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
CS CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
C+ CT CT OS 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000 ; (From wildcard) alcohols, ethers AA
Cl CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
CM CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
CA CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
CO CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
CT_2 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
C CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
C_2 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
CT_3 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
CZ CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
C_3 CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
CB CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
C* CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
CR CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
CV CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
CW CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
CX CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
CS CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
C+ CT CT SH 3 3.92459 -3.92459 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) thiol all-atom
Cl CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CM CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CA CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CO CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CT_2 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
C_2 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CT_3 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CZ CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
C_3 CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CB CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
C* CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CR CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CV CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CW CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CX CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CS CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
C+ CT CT C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CA CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
C CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
C_2 CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
C_3 CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
C* CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CV CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CW CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
CX CT CT_2 C_3 3 -9.08346 9.75709 3.45180 -4.12542 0.00000 0.00000 ; (From wildcard) carboxylate ion
Cl CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
CM CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
CO CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
CT_2 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
C CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
C_2 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
CT_3 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
CZ CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
C_3 CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
CB CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
C* CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
CR CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
CV CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
CW CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
CX CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
CS CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
C+ CT CT N3 3 5.77183 -2.67148 0.95814 -4.05848 0.00000 0.00000 ; (From wildcard) ammonium ion all-atom
C CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C_2 CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C_3 CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C3 CT NT CT 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
CM CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
C CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
C_2 CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
C_3 CT OS CT 3 1.71544 2.84512 1.04600 -5.60656 0.00000 0.00000 ; (From wildcard) ethers AA
C CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
C_2 CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
C_3 CT CT_2 N 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
C CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
C_2 CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
C_3 CT CT_2 N3 3 -0.76567 2.70705 4.02501 -5.96639 0.00000 0.00000 ; (From wildcard) Chi-1 peptides AA
CM N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
C N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
C_2 N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
C_3 N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
CB N* CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
CB NA CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
CW NA CT OS 3 -3.13800 -3.13800 6.27600 0.00000 0.00000 0.00000 ; (From wildcard) imidazoles, indoles, purines
Cl CT_2 C N 3 5.00825 -1.69870 -0.37238 -2.93716 0.00000 0.00000 ; (From wildcard) Psi prime peptides AA
CM CM CT OH 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
CM CM CT OS 3 1.04600 -1.04600 0.00000 0.00000 0.00000 0.00000 ; (From wildcard) allyl alcohols, ethers
CT C= C OH 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
CT C= C O 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
CT C= C O_3 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
CT C= C O_2 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
CT CM C OH 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
CT CM C O 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
CT CM C O_3 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
CT CM C O_2 3 1.78866 -5.05218 -0.96232 4.22584 0.00000 0.00000 ; (From wildcard) 2-Me-1,3-butadiene-like
HA CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
H4 CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CT CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CT CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CT CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CT CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CA CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CA CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CA CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CA CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C! CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C! CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C! CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C! CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C_2 CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C_2 CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C_2 CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C_2 CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C_3 CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C_3 CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C_3 CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C_3 CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C* CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C* CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C* CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CV CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CV CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CV CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CV CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CW CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CW CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CW CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CW CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CS CW NA CT 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CS CW NA CN 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CS CW NA CR 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CS CW NA CW 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CT CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CA CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C! CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C_2 CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C_3 CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
C* CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CV CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CW CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CS CW NA NB 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CT NA CW HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CT NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CN NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CR NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CW NA CW HA 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CW NA CW H4 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ; (From wildcard)
CT NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
CT NA CR NA 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
CT NA CR NB 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
CB NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
CB NA CR NA 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
CB NA CR NB 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
CW NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
CW NA CR NA 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
CX NA CR NC 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
CX NA CR NB 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ; (From wildcard)
CT CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
CT CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
CT CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
CT CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
CT CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
CA CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
CA CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
CA CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
CA CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
CA CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C_2 CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C_2 CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C_2 CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C_2 CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C_2 CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C_3 CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C_3 CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C_3 CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C_3 CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C_3 CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C3 CT NT CA 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C3 CT NT C 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C3 CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C3 CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C3 CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
CA CA N X 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; N-phenylamide
CT CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CA CA CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
NZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; nitriles
O C CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
CT CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CT CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CT CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CT CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CT CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CT CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
OY SY N X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
OY SY C3 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
OY SY CA X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
OY SY OY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
OY SY NT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
OY SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
CT CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
CZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
Cl CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
Cl CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
F CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
H N CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
F CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
H N CT_2 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-X
H N2 CA X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
H N2 CQ X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
H NA CB X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
H NA CR X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
H NA CW X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
HA CR NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
HC CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
HC CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
N SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
X C CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
X C CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
X C* CB X 3 14.01640 0.00000 -14.01640 0.00000 0.00000 0.00000 ;
X C* CW X 3 54.60120 0.00000 -54.60120 0.00000 0.00000 0.00000 ;
X CA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
X CA CA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CA CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
X CA CN X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
X CA CR X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CA CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CA CU X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CA CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CA NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
X CB N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
X CB CB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CB CN X 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ;
X CB CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CB NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CB NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CB NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CK NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
X CK NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
X CK NC X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
X CM CM X 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
X CN NA X 3 12.76120 0.00000 -12.76120 0.00000 0.00000 0.00000 ;
X CQ N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
X CQ NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CR S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
X CR CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
X CR NA X 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ;
X CR NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
X CR NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
X CR OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring oxazole
X CS CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CS CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CU NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CV CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
X CV NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X CV NB X 3 20.08320 0.00000 -20.08320 0.00000 0.00000 0.00000 ;
X CW S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
X CW CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
X CW NA X 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ;
X CW NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
X CW OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring furan
X CY S X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
X CY CY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
X CZ CZ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
X NA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
X NA NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
X NA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
X NB OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring isoxazole
X NC NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
X OS S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
X CX CX X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
; Residue-specific sidechain dihedrals, and sidechain acids. Use explicitly in rtp or top files.
; Chi-1 N-C-C-O in SER & THR
#define dih_SER_THR_chi1_N_C_C_O 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000
; Chi-1 CO-C-C-O in SER & THR
#define dih_SER_THR_chi1_CO_C_C_O -15.47661 11.82816 3.64845 0.00000 0.00000 0.00000
; Chi-2 C-C-OH-OH in SER & THR
#define dih_SER_THR_chi2_C_C_OH_HO -4.16308 6.71114 3.63590 -6.18395 0.00000 0.00000
; Chi-1 N-C-C-S in CYS & CYX
#define dih_CYS_chi1_N_C_C_S 3.40787 -2.80537 -0.35982 -0.24267 0.00000 0.00000
; Chi-1 CO-C-C-S in CYS & CYX
#define dih_CYS_chi1_CO_C_C_S -16.25902 9.08765 7.17138 0.00000 0.00000 0.00000
; Chi-1 N-C-C-C in ASN
#define dih_ASN_chi1_N_C_C_C -7.02075 16.44730 2.83256 -12.25912 0.00000 0.00000
; Chi-1 C-C-C-CO in ASN
#define dih_ASN_chi1_C_C_C_CO -4.52081 -2.18614 6.70695 0.00000 0.00000 0.00000
; Chi-2 C-C-CO-N in ASN
#define dih_ASN_chi2_C_C_CO_N -9.49768 -6.36386 8.89936 6.96218 0.00000 0.00000
; Chi-1 N-C-C-C in GLN
#define dih_GLN_chi1_N_C_C_C 1.92464 2.61081 2.20079 -6.73624 0.00000 0.00000
; Chi-1 C-C-C-CO in GLN
#define dih_GLN_chi1_C_C_C_CO -2.13384 5.63166 -3.49782 0.00000 0.00000 0.00000
; Chi-3 C-C-CO-N in GLN
#define dih_GLN_chi3_C_C_CO_N 6.64001 -10.55205 -10.96626 14.87830 0.00000 0.00000
; Chi-1 N-C-C-C in HIS (HID & HIE)
#define dih_HIS_chi1_N_C_C_C 1.21336 3.30536 -2.10036 -2.41835 0.00000 0.00000
; Chi-1 C-C-C-CO in HIS (HID & HIE)
#define dih_HIS_chi1_C_C_C_CO -3.16938 3.36184 -0.19246 0.00000 0.00000 0.00000
; Chi-2 C-C-C-N in HIS (HID & HIE)
#define dih_HIS_chi2_C_C_C_N 0.38702 5.52916 -0.05858 -5.85760 0.00000 0.00000
; Chi-1 N-C-C-C in HIP
#define dih_HIP_chi1_N_C_C_C 2.33258 8.48724 1.46440 -12.28422 0.00000 0.00000
; Chi-1 C-C-C-CO in HIP
#define dih_HIP_chi1_C_C_C_CO 3.85556 -3.51247 -0.34309 0.00000 0.00000 0.00000
; Chi-1 N-C-C-C in LEU
#define dih_LEU_chi1_N_C_C_C 2.57316 3.49782 -1.10039 -4.97059 0.00000 0.00000
; Chi-1 C-C-C-CO in LEU
#define dih_LEU_chi1_C_C_C_CO -0.82216 1.12759 -0.30544 0.00000 0.00000 0.00000
; Chi-1 N-C-C-C in VAL
#define dih_VAL_chi1_N_C_C_C 4.50199 0.78241 -1.60247 -3.68192 0.00000 0.00000
; Chi-1 C-C-C-CO in VAL
#define dih_VAL_chi1_C_C_C_CO 0.42259 2.70705 -3.12964 0.00000 0.00000 0.00000
; Chi-1 N-C-C-C in ILE
#define dih_ILE_chi1_N_C_C_C 10.62108 -2.26146 -3.99154 -4.36810 0.00000 0.00000
; Chi-1 C-C-C-CO in ILE
#define dih_ILE_chi1_C_C_C_CO 6.75716 -1.41838 -5.33879 0.00000 0.00000 0.00000
; Chi-1 N-C-C-C in MET
#define dih_MET_chi1_N_C_C_C 3.75096 -3.73841 -0.83261 0.82006 0.00000 0.00000
; Chi-1 C-C-C-CO in MET
#define dih_MET_chi1_C_C_C_CO -2.38488 -0.80333 3.18821 0.00000 0.00000 0.00000
; Chi-1 N-C-C-C in TRP
#define dih_TRP_chi1_N_C_C_C -0.15899 3.29699 -2.35141 -0.78659 0.00000 0.00000
; Chi-1 C-C-C-CO in TRP
#define dih_TRP_chi1_C_C_C_CO -4.82834 2.21334 2.61500 0.00000 0.00000 0.00000
; Chi-1 N-C-C-C in ASP
#define dih_ASP_chi1_N_C_C_C -6.01868 7.57513 -4.00827 2.45182 0.00000 0.00000
; Chi-1 C-C-C-CO in ASP
#define dih_ASP_chi1_C_C_C_CO 8.67552 4.30743 -12.98295 0.00000 0.00000 0.00000
; Chi-1 N-C-C-C in GLU
#define dih_GLU_chi1_N_C_C_C 8.79268 -11.83444 1.07529 1.96648 0.00000 0.00000
; Chi-1 C-C-C-CO in GLU
#define dih_GLU_chi1_C_C_C_CO -5.77392 3.38485 2.38906 0.00000 0.00000 0.00000
; Chi-1 N-C-C-C in LYS
#define dih_LYS_chi1_N_C_C_C 1.27612 1.16734 0.89538 -3.33884 0.00000 0.00000
; Chi-1 C-C-C-CO in LYS
#define dih_LYS_chi1_C_C_C_CO -6.91824 4.67562 2.24262 0.00000 0.00000 0.00000
; Chi-5 C-C-N-H in LYSH
#define dih_LYS_chi5_C_C_N_H 0.72592 2.17777 0.00000 -2.90370 0.00000 0.00000
; Chi-1 N-C-C-C in ARG
#define dih_ARG_chi1_N_C_C_C 10.23197 3.52083 -3.97899 -9.77382 0.00000 0.00000
; Chi-1 C-C-C-CO in ARG
#define dih_ARG_chi1_C_C_C_CO 5.49778 1.41838 -6.91615 0.00000 0.00000 0.00000
; Sidechain RCOOH acid (GLUH and ASPH), O=C-OH-HO dihedral
#define dih_sidechain_COOH_O_C_O_H 20.50160 0.00000 -20.50160 0.00000 0.00000 0.00000
; Sidechain RCOOH acid (GLUH and ASPH), CT-C-OH-HO dihedral
#define dih_sidechain_COOH_C_C_O_H 26.77760 -6.27600 -20.50160 0.00000 0.00000 0.00000
; Below are extra dihedrals for some special organic molecules.
; Since the atom types are identical to other dihedrals you have to specify
; them explicitly with a define if you happen to simulate this type of molecule.
; CT-C-OH-HO in 1,2-diacid monoanion
#define dih_diacid_CT_C_OH_HO 27.19600 -6.69440 -20.50160 0.00000 0.00000 0.00000
; CT-CT-C-O in 1,2-diacid monoanion
#define dih_diacid_CT_CT_C_O -11.92440 -3.55640 7.94960 7.53120 0.00000 0.00000
; CT-CT-CT-CT in perfluoroalkanes
#define dih_perfluoroalkane_CT_CT_CT_CT 14.91596 -22.56431 -39.41328 11.61479 35.44685 0.00000
; CT-CT-NT-CT in exocyclic 1,4-diamines
#define dih_exo_diamines_CT_CT_NT_CT 3.98108 1.29913 0.53555 -5.81576 0.00000 0.00000
; CT-CT-NT-CT in exocyclic amines
#define dih_exo_amines_CT_CT_NT_CT 4.13170 1.14851 0.53555 -5.81576 0.00000 0.00000
; CT-CT-NT-H in azetidine / 4 membered cyclic amines
#define dih_azetidine_CT_CT_NT_H 16.73600 0.00000 -16.73600 0.00000 0.00000 0.00000
; CT-CT-NT-H in pyrrolidine / 5 membered cyclic amines
#define dih_pyrrolidine_CT_CT_NT_H -0.45187 2.20496 1.74473 -3.49782 0.00000 0.00000
; CT-CT-NT-H in cyclic amines
#define dih_cyclic_amines_CT_CT_NT_H 0.84308 0.91002 1.74473 -3.49782 0.00000 0.00000
; CT-CT-NT-H in cyclic 1,4-diamines
#define dih_cyclic_diamines_CT_CT_NT_H 2.31375 -0.56065 1.74473 -3.49782 0.00000 0.00000
; HC-C-C-O in dicarbonyls
#define dih_carbonyls_HC_C_C_O 0.83680 0.00000 -0.83680 0.00000 0.00000 0.00000
; OH-CT-CT-OH in diols
#define dih_diols_OH_CT_CT_OH 19.89074 -19.89074 0.00000 0.00000 0.00000 0.00000
; OH-CT-CT-OH in triols
#define dih_triols_OH_CT_CT_OH 25.59353 -25.59353 0.00000 0.00000 0.00000 0.00000
; CT-CT-CT-OH in polyols
#define dih_polyols_CT_CT_CT_OH -3.24679 3.24679 0.00000 0.00000 0.00000 0.00000
; CT-CT-OH-HO in hexopyranoses
#define dih_hexopyranoses_CT_CT_OH_HO -4.32207 0.84516 12.06247 -8.58556 0.00000 0.00000
; CT-CT-CT-O? in hexopyranoses
#define dih_hexopyranoses_CT_CT_CT_O -2.79491 2.79491 0.00000 0.00000 0.00000 0.00000
; C-CT-CT-C in dicarboxylic acid
#define dih_dicarboxylicacid_C_CT_CT_C 0.94140 7.42660 0.00000 -8.36800 0.00000 0.00000
; O-C-OH-HO in dicarboxylic acid
#define dih_dicarboxylicacid_O_C_OH_HO 23.01200 0.00000 -23.01200 0.00000 0.00000 0.00000
; CT-C-OH-HO in dicarboxylic acid
#define dih_dicarboxylicacid_CT_C_OH_HO 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000
; HC-C-OH-HO in dicarboxylic acid
#define dih_dicarboxylicacid_HC_C_OH_HO 26.15000 -3.13800 -23.01200 0.00000 0.00000 0.00000
; C-CT-CT-HC in dicarboxylic acid
#define dih_dicarboxylicacid_C_CT_CT_HC 0.15481 0.46442 0.00000 -0.61924 0.00000 0.00000
; CT-CT-C-O in dicarboxylic acid
#define dih_dicarboxylicacid_CT_CT_C_O -4.39320 0.00000 2.30120 2.09200 0.00000 0.00000
; C-CT-C-OH in dicarboxylic acid
#define dih_dicarboxylicacid_CT_CT_C_OH 5.90781 0.00000 -5.90781 0.00000 0.00000 0.00000
[ dihedraltypes ]
; Improper OPLS dihedrals to keep groups planar.
; (OPLS doesnt use impropers for chiral atoms).
; Since these functions are periodic of the form 1-cos(2*x), they are actually
; implemented as proper dihedrals [1+cos(2*x+180)] for the moment,
; to keep things compatible.
; The defines are used in ffoplsaa.rtp or directly in your .top file.
; O?-C -X -Y improper torsion. C can be C_2 or C_3 too.
#define improper_O_C_X_Y 180.0 43.93200 2
; X-NO-ON-NO improper torsion.
#define improper_X_NO_ON_NO 180.0 43.93200 2
; N2-X-N2-N2 improper torsion.
#define improper_N2_X_N2_N2 180.0 43.93200 2
; Z -N?-X -Y improper torsion
#define improper_Z_N_X_Y 180.0 4.18400 2
; Z -CM-X -Y improper torsion. CM can be C= too.
#define improper_Z_CM_X_Y 180.0 62.76000 2
; Z -CA-X -Y improper torsion. CA is any ring carbon (CA,CB,CN,CV,CW,CR,CK,CQ,CS,C*)
#define improper_Z_CA_X_Y 180.0 4.60240 2
;
; This bit added by DvdS for quartz simulation 2005-05-07
; These parameters are taken from GROMOS and were also used in
; Wensink et al. Langmuir 16 (2000) pp. 7392-7400
;
[ bondtypes ]
; i j func b0 kb
SI OS 1 0.16300 251040. ; From GROMACS
SI OH 1 0.16300 251040. ;
[ angletypes ]
; i j k func th0 cth
SI OS SI 1 155.000 397.480
OS SI OS 1 109.500 397.480
OH SI OS 1 109.500 397.480
SI OH HO 1 109.500 397.480
[ dihedraltypes ]
; i j k l func coefficients
; Added DvdS for Quartz simulations
SI OS 1 0.000 3.766 3
SI OH 1 0.000 3.766 3
; Added by DvdS for DMSO 17/06/2006
[ bondtypes ]
O2 S 1 0.153 400000
[ angletypes ]
O2 S CT 1 107 400
[ dihedraltypes ]
O2 S CT HC 3 1.35352 4.06057 0.00000 -5.41410 0.00000 0.00000 ; sulfide all-atom
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