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PlantAI-dev/tools/pymol-open-source/data/chempy/tinker/parm99_simple.dat
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potaser f745ee9d7e Initial commit: PlantAI-dev
2026-08-03 18:42:47 +08:00

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PARM99 with a bunch of bogus hacks for ramming small molecules into Amber (WATCHOUT)
C 12.01 0.616 ! sp2 C carbonyl group
CA 12.01 0.360 sp2 C pure aromatic (benzene)
CB 12.01 0.360 sp2 aromatic C, 5&6 membered ring junction
CC 12.01 0.360 sp2 aromatic C, 5 memb. ring HIS
CD 12.01 0.360 sp2 C atom in the middle of: C=CD-CD=C
CK 12.01 0.360 sp2 C 5 memb.ring in purines
CM 12.01 0.360 sp2 C pyrimidines in pos. 5 & 6
CN 12.01 0.360 sp2 C aromatic 5&6 memb.ring junct.(TRP)
CQ 12.01 0.360 sp2 C in 5 mem.ring of purines between 2 N
CR 12.01 0.360 sp2 arom as CQ but in HIS
CT 12.01 0.878 sp3 aliphatic C
CV 12.01 0.360 sp2 arom. 5 memb.ring w/1 N and 1 H (HIS)
CW 12.01 0.360 sp2 arom. 5 memb.ring w/1 N-H and 1 H (HIS)
C* 12.01 0.360 sp2 arom. 5 memb.ring w/1 subst. (TRP)
CY 12.01 0.360 nitrile C (Howard et al.JCC,16,243,1995)
CZ 12.01 0.360 sp C (Howard et al.JCC,16,243,1995)
C0 40.08 calcium
H 1.008 0.161 H bonded to nitrogen atoms
HC 1.008 0.135 H aliph. bond. to C without electrwd.group
H1 1.008 0.135 H aliph. bond. to C with 1 electrwd. group
H2 1.008 0.135 H aliph. bond. to C with 2 electrwd.groups
H3 1.008 0.135 H aliph. bond. to C with 3 eletrwd.groups
HA 1.008 0.167 H arom. bond. to C without elctrwd. groups
H4 1.008 0.167 H arom. bond. to C with 1 electrwd. group
H5 1.008 0.167 H arom.at C with 2 elctrwd. gr,+HCOO group
HO 1.008 0.135 hydroxyl group
HS 1.008 0.135 hydrogen bonded to sulphur (pol?)
HW 1.008 0.135 H in TIP3P water
HP 1.008 0.135 H bonded to C next to positively charged gr
HZ 1.008 0.161 H bond sp C (Howard et al.JCC,16,243,1995)
F 19.00 0.320 fluorine
Cl 35.45 1.910 chlorine (Applequist)
Br 79.90 2.880 bromine (Applequist)
I 126.9 4.690 iodine (Applequist)
IM 35.45 3.235 assumed to be Cl- (ion minus)
IB 131.0 'big ion w/ waters' for vacuum (Na+, 6H2O)
MG 24.305 0.120 magnesium
N 14.01 0.530 sp2 nitrogen in amide groups
NA 14.01 0.530 sp2 N in 5 memb.ring w/H atom (HIS)
NB 14.01 0.530 sp2 N in 5 memb.ring w/LP (HIS,ADE,GUA)
NC 14.01 0.530 sp2 N in 6 memb.ring w/LP (ADE,GUA)
N2 14.01 0.530 sp2 N in amino groups
N3 14.01 0.530 sp3 N for charged amino groups (Lys, etc)
NT 14.01 0.530 sp3 N for amino groups amino groups
N* 14.01 0.530 sp2 N
NY 14.01 0.530 nitrile N (Howard et al.JCC,16,243,1995)
O 16.00 0.434 carbonyl group oxygen
O2 16.00 0.434 carboxyl and phosphate group oxygen
OW 16.00 0.465 oxygen in TIP3P water
OH 16.00 0.465 oxygen in hydroxyl group
OS 16.00 0.465 ether and ester oxygen
P 30.97 1.538 phosphate,pol:JACS,112,8543,90,K.J.Miller
S 32.06 2.900 S in disulfide linkage,pol:JPC,102,2399,98
SH 32.06 2.900 S in cystine
SO 32.06 2.900 S in sulfate, sulfonamide (WLD)
CU 63.55 copper
FE 55.00 iron
Li 6.94 0.029 lithium, ions pol:J.PhysC,11,1541,(1978)
IP 22.99 0.250 assumed to be Na+ (ion plus)
Na 22.99 0.250 Na+, ions pol:J.PhysC,11,1541,(1978)
K 39.10 1.060 potassium
Rb 85.47 rubidium
Cs 132.91 cesium
Zn 65.4 Zn2+
LP 3.00 0.000 lone pair
A 1.008 0.161 H bonded to nitrogen atoms
D2 12.01 0.360 nitrile C (Howard et al.JDJ,16,243,1995)
D3 12.01 0.360 sp2 C atom in the middle of: C=D3-D3=C
D4 12.01 0.878 sp3 aliphatic C
DA 12.01 0.360 sp2 C pure aromatic (benzene)
DJ 12.01 0.616 ! sp2 C carbonyl group
J1 14.01 0.530 nitrile N (Howard et al.JDJ,16,243,1995)
J3 14.01 0.530 sp2 N in 5 memb.ring w/H atom (HIS)
J4 14.01 0.530 sp3 N for charged amino groups (Lys, etc)
JA 14.01 0.530 sp2 nitrogen in amide groups
JN 14.01 0.530 sp2 negatively charge
Q1 16.00 0.434 carbonyl group oxygen
Q2 16.00 0.465 oxygen in TIP3P water
QN 16.00 0.434 carboxyl and phosphate group oxygen
R1 19.00 0.320 fluorine
R2 35.45 1.910 chlorine (Applequist)
R3 79.90 2.880 bromine (Applequist)
R4 126.9 4.690 iodine (Applequist)
T2 32.06 2.900 S in disulfide linkage,pol:JPC,102,2399,98
T4 32.06 2.900 S in sulfate, sulfonamide (WLD)
TA 32.06 2.900 sulphur in benzothiazole ring
QA 16.00 0.434 delocalized, cationic oxygen
T1 32.06 2.900 Thiocarbonyl
C H HO N NA NB NC N2 NT N2 N3 N* O OH OS P O2
OW-HW 553.0 0.9572 ! TIP3P water
HW-HW 553.0 1.5136 TIP3P water
C -C 310.0 1.525 Junmei et al, 1999
C -CA 469.0 1.409 JCC,7,(1986),230; (not used any more in TYR)
C -CB 447.0 1.419 JCC,7,(1986),230; GUA
C -CM 410.0 1.444 JCC,7,(1986),230; THY,URA
C -CT 317.0 1.522 JCC,7,(1986),230; AA
C -N 490.0 1.335 JCC,7,(1986),230; AA
C -N* 424.0 1.383 JCC,7,(1986),230; CYT,URA
C -NA 418.0 1.388 JCC,7,(1986),230; GUA.URA
C -NC 457.0 1.358 JCC,7,(1986),230; CYT
C -O 570.0 1.229 JCC,7,(1986),230; AA,CYT,GUA,THY,URA
C -O2 656.0 1.250 JCC,7,(1986),230; GLU,ASP
C -OH 450.0 1.364 JCC,7,(1986),230; (not used any more for TYR)
C -OS 450.0 1.323 Junmei et al, 1999
C -H4 367.0 1.080 Junmei et al, 1999
C -H5 367.0 1.080 Junmei et al, 1999
CA-CA 469.0 1.400 JCC,7,(1986),230; BENZENE,PHE,TRP,TYR
CA-CB 469.0 1.404 JCC,7,(1986),230; ADE,TRP
CA-CM 427.0 1.433 JCC,7,(1986),230; CYT
CA-CN 469.0 1.400 JCC,7,(1986),230; TRP
CA-CT 317.0 1.510 JCC,7,(1986),230; PHE,TYR
CA-HA 367.0 1.080 changed from 340. bsd on C6H6 nmodes; PHE,TRP,TYR
CA-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes; no assigned
CA-N2 481.0 1.340 JCC,7,(1986),230; ARG,CYT,GUA
CA-NA 427.0 1.381 JCC,7,(1986),230; GUA
CA-NC 483.0 1.339 JCC,7,(1986),230; ADE,CYT,GUA
CA-OH 450.0 1.364 substituted for C-OH in tyr
CA-SO 427.0 1.761 RSM, based on Xray analysis
CB-CB 520.0 1.370 JCC,7,(1986),230; ADE,GUA
CB-N* 436.0 1.374 JCC,7,(1986),230; ADE,GUA
CB-NB 414.0 1.391 JCC,7,(1986),230; ADE,GUA
CB-NC 461.0 1.354 JCC,7,(1986),230; ADE,GUA
CD-HA 367.0 1.080 Junmei et al, 1999
CD-CD 469.0 1.400 Junmei et al, 1999
CD-CM 549.0 1.350 Junmei et al, 1999
CD-CT 317.0 1.510 Junmei et al, 1999
CK-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes; ADE,GUA
CK-N* 440.0 1.371 JCC,7,(1986),230; ADE,GUA
CK-NB 529.0 1.304 JCC,7,(1986),230; ADE,GUA
CM-CM 549.0 1.350 JCC,7,(1986),230; CYT,THY,URA
CM-CT 317.0 1.510 JCC,7,(1986),230; THY
CM-HA 367.0 1.080 changed from 340. bsd on C6H6 nmodes; CYT,URA
CM-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes; CYT,URA
CM-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes; not assigned
CM-N* 448.0 1.365 JCC,7,(1986),230; CYT,THY,URA
CM-OS 480.0 1.240 Junmei et al, 1999
CQ-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes; ADE
CQ-NC 502.0 1.324 JCC,7,(1986),230; ADE
CT-CT 310.0 1.526 JCC,7,(1986),230; AA, SUGARS
CT-HC 340.0 1.090 changed from 331 bsd on NMA nmodes; AA, SUGARS
CT-H1 340.0 1.090 changed from 331 bsd on NMA nmodes; AA, RIBOSE
CT-H2 340.0 1.090 changed from 331 bsd on NMA nmodes; SUGARS
CT-H3 340.0 1.090 changed from 331 bsd on NMA nmodes; not assigned
CT-HP 340.0 1.090 changed from 331; AA-lysine, methyl ammonium cation
CT-N* 337.0 1.475 JCC,7,(1986),230; ADE,CYT,GUA,THY,URA
CT-N2 337.0 1.463 JCC,7,(1986),230; ARG
CT-OH 320.0 1.410 JCC,7,(1986),230; SUGARS
CT-OS 320.0 1.410 JCC,7,(1986),230; NUCLEIC ACIDS
C*-HC 367.0 1.080 changed from 340. bsd on C6H6 nmodes, not needed AA
C*-CB 388.0 1.459 JCC,7,(1986),230; TRP
C*-CT 317.0 1.495 JCC,7,(1986),230; TRP
C*-CW 546.0 1.352 JCC,7,(1986),230; TRP
CB-CN 447.0 1.419 JCC,7,(1986),230; TRP
CC-CT 317.0 1.504 JCC,7,(1986),230; HIS
CC-CV 512.0 1.375 JCC,7,(1986),230; HIS(delta)
CC-CW 518.0 1.371 JCC,7,(1986),230; HIS(epsilon)
CC-NA 422.0 1.385 JCC,7,(1986),230; HIS
CC-NB 410.0 1.394 JCC,7,(1986),230; HIS
CN-NA 428.0 1.380 JCC,7,(1986),230; TRP
CR-H5 367.0 1.080 changed from 340. bsd on C6H6 nmodes;HIS
CR-NA 477.0 1.343 JCC,7,(1986),230; HIS
CR-NB 488.0 1.335 JCC,7,(1986),230; HIS
CT-N 337.0 1.449 JCC,7,(1986),230; AA
CT-N3 367.0 1.471 JCC,7,(1986),230; LYS
CT-NT 367.0 1.471 for neutral amines
CT-S 227.0 1.810 changed from 222.0 based on dimethylS nmodes
CT-SH 237.0 1.810 changed from 222.0 based on methanethiol nmodes
CT-CY 400.0 1.458 Howard et al JCC.16,243,1995
CT-CZ 400.0 1.459 Howard et al JCC,16,243,1995
CV-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes; HIS
CV-NB 410.0 1.394 JCC,7,(1986),230; HIS
CW-H4 367.0 1.080 changed from 340. bsd on C6H6 nmodes;HIS(epsilon,+)
CW-NA 427.0 1.381 JCC,7,(1986),230; HIS,TRP
CY-NY 600.0 1.150 Howard et al JCC,16,243,1995
CZ-CZ 600.0 1.206 Howard et al JCC,16,243,1995
CZ-HZ 400.0 1.056 Howard et al JCC,16,243,1995
O2-P 525.0 1.480 JCC,7,(1986),230; NA PHOSPHATES
OH-P 230.0 1.610 JCC,7,(1986),230; NA PHOSPHATES
OS-P 230.0 1.610 JCC,7,(1986),230; NA PHOSPHATES
H -N2 434.0 1.010 JCC,7,(1986),230; ADE,CYT,GUA,ARG
H -N* 434.0 1.010 for plain unmethylated bases ADE,CYT,GUA,ARG
H -NA 434.0 1.010 JCC,7,(1986),230; GUA,URA,HIS
H -N 434.0 1.010 JCC,7,(1986),230; AA
H -N3 434.0 1.010 JCC,7,(1986),230; LYS
H -NT 434.0 1.010 for neutral amines
HO-OH 553.0 0.960 JCC,7,(1986),230; SUGARS,SER,TYR
HO-OS 553.0 0.960 JCC,7,(1986),230; NUCLEOTIDE ENDS
HS-SH 274.0 1.336 JCC,7,(1986),230; CYS
S -S 166.0 2.038 JCC,7,(1986),230; CYX (SCHERAGA)
F -CT 367.0 1.380 JCC,13,(1992),963;CF4; R0=1.332 FOR CHF3
Cl-CT 232.0 1.766 6-31g* opt
Br-CT 159.0 1.944 Junmei et al,99
I -CT 148.0 2.166 Junmei et al,99
F -CA 386.0 1.359 Junmei et al,99
Cl-CA 193.0 1.727 Junmei et al,99
I -CA 171.0 2.075 Junmei et al,99
Br-CA 172.0 1.890 Junmei et al,99
LP-O 600.0 0.200 or 0.35
LP-OH 600.0 0.200 or 0.35
LP-OS 600.0 0.200 or 0.35
LP-N3 600.0 0.200 or 0.35
LP-NT 600.0 0.200 or 0.35
LP-NB 600.0 0.200 or 0.35 histidines, nucleic acids
LP-NC 600.0 0.200 or 0.35 nucleic acids
LP-S 600.0 0.700 cys,cyx,met
LP-SH 600.0 0.700 cys,cyx
N3-SO 230.0 1.615 RSM, based on Xray analysis
O2-SO 525.0 1.430 RSM, based on Xray analysis
O -SO 525.0 1.430 RSM, based on Xray analysis, WLD O2->O
CA-OS 450.0 1.364 WLD from CA-OH
CA-CC 469.0 1.404 WLD from CA-CB
CB-CT 317.0 1.510 WLD from CA-CT
CC-NC 410.0 1.394 WLD from CC-NB
CC-OS 450.0 1.364 WLD from CA-OH
CC-N2 481.0 1.340 WLD from CA-N2
CN-NC 428.0 1.380 WLD from CN-NA
CW-N2 481.0 1.340 WLD from CA-N2
CV-NC 410.0 1.394 WLD from CV-NB
CV-CW 518.0 1.371 WLD from CC-CW
NB-OS 428.0 1.399 WLD, gross estimate
A -A 553.0 1.5136 TIP3P water
A -D2 400.0 1.056 Howard et al JDJ,16,243,1995
A -D3 367.0 1.080 combination of 4
A -D4 340.0 1.090 combination of 5
A -DA 367.0 1.079 combination of 10
A -DJ 367.0 1.080 combination of 2
A -J3 434.0 1.010 combination of 4
A -J4 434.0 1.010 combination of 2
A -Q2 553.0 0.959 combination of 3
A -T2 274.0 1.336 JDJ,7,(1986),230; D2S
D2-D2 534.5 1.197 combination of 2
D2-D4 372.3 1.464 combination of 3
D2-DA 448.5 1.433 combination of 2
D2-J1 600.0 1.150 Howard et al JDJ,16,243,1995
D3-D3 522.3 1.367 combination of 3
D3-D4 317.0 1.510 combination of 2
D3-DA 427.0 1.433 JDJ,7,(1986),230; D2T
D3-DJ 410.0 1.444 JDJ,7,(1986),230; THY,URA
D3-J3 448.0 1.365 JDJ,7,(1986),230; D2T,THY,URA
D3-Q2 480.0 1.240 Junmei et al, 1999
D4-D4 310.0 1.526 JDJ,7,(1986),230; AA, SUGARS
D4-DA 317.0 1.497 combination of 6
D4-DJ 317.0 1.513 combination of 2
D4-J3 337.0 1.466 combination of 4
D4-J4 367.0 1.471 combination of 2
D4-P 230.0 1.825 RSM, based on Xray analysis
D4-Q2 320.0 1.410 combination of 2
D4-R1 367.0 1.380 JDJ,13,(1992),963;DA4; R0=1.332 FOR CHF3
D4-R2 232.0 1.766 6-31g* opt
D4-R3 159.0 1.944 Junmei et al,99
D4-R4 148.0 2.166 Junmei et al,99
D4-T2 232.0 1.810 combination of 2
DA-DA 502.8 1.381 combination of 5
DA-DJ 470.8 1.403 combination of 6
DA-J3 436.8 1.376 combination of 9
DA-JA 459.8 1.348 combination of 8
DA-Q2 428.8 1.370 combination of 4
DA-R1 386.0 1.359 Junmei et al,99
DA-R2 310.0 1.724 combination of 2
DA-R3 172.0 1.890 Junmei et al,99
DA-R4 171.0 2.075 Junmei et al,99
DA-T2 367.0 1.715 combination of 2
DA-T4 427.0 1.761 RSM, based on Xray analysis
DA-TA 327.0 1.740 combination of 2
DJ-DJ 440.0 1.434 combination of 6
DJ-J3 442.7 1.369 combination of 7
DJ-JA 434.0 1.381 combination of 5
DJ-Q1 570.0 1.229 combination of 2
DJ-Q2 429.6 1.355 combination of 5
DJ-QN 656.0 1.250 JDJ,7,(1986),230; GLU,ASP
J4-T4 230.0 1.615 RSM, based on Xray analysis
Q1-T4 525.0 1.430 RSM, based on Xray analysis, WLD QN->O
QN-T4 525.0 1.430 RSM, based on Xray analysis
T2-T2 166.0 2.038 JDJ,7,(1986),230; D2X (SCHERAGA)
A -QN 434.0 1.010 INCORRECT HYDROGEN
A -JN 434.0 1.010 INCORRECT HYDROGEN
A -JA 434.0 1.010 WLD from A -J3
D2-DJ 428.0 1.425 WLD from CA-D2
D2-D3 450.0 1.331 WLD gross estimate
D2-Q2 480.0 1.240 WLD from D3-Q2
D2-J3 428.0 1.425 WLD from CA-D2
D2-JA 428.0 1.425 WLD from CA-D2
D2-T2 375.0 1.750 WLD gross estimate
D2-R1 386.0 1.359 WLD from DA-R1
D2-R2 310.0 1.724 WLD from DJ-R2
D2-R3 172.0 1.890 WLD from DJ-R3
D2-R4 171.0 2.075 WLD from DJ-R4
D3-J1 450.0 1.300 WLD gross estimate
D3-JA 448.0 1.365 WLD from D3-J3
D3-Q1 570.0 1.229 WLD from DJ-Q1
D3-R1 386.0 1.359 WLD from DA-R1
D3-R2 310.0 1.724 WLD from DJ-R2
D3-R3 172.0 1.890 WLD from DJ-R3
D3-R4 171.0 2.075 WLD from DJ-R4
D3-T2 367.0 1.715 WLD from DA-T2
D3-TA 367.0 1.715 WLD from DA-T2
D3-T4 427.0 1.761 WLD from DA-T4
D4-JA 337.0 1.463 WLD from CT-N2
D4-TA 232.0 1.810 WLD from D4-T2
D4-T4 232.0 1.810 WLD from D4-T2
DA-QA 400.0 1.292 WLD, gross estimate
DJ-QA 400.0 1.292 WLD, gross estimate
DJ-T1 500.0 1.629 WLD gross estimate
DJ-R1 386.0 1.359 WLD from DA-R1
DJ-R2 310.0 1.724 WLD from DJ-R2
DJ-R3 172.0 1.890 WLD from DJ-R3
DJ-R4 171.0 2.075 WLD from DJ-R4
DJ-T4 427.0 1.761 WLD from DA-T4
DJ-J4 448.0 1.365 WLD from D3-J3
DJ-JN 448.0 1.365 WLD from D3-J3
DJ-T2 367.0 1.715 WLD from DA-T2
DJ-TA 327.0 1.740 WLD from DA-TA
J3-JA 453.7 1.360 WLD gross estimate
J3-J3 453.7 1.360 WLD gross estimate
J3-J4 453.7 1.430 WLD gross estimate
J3-JN 453.7 1.360 WLD gross estimate
J3-Q2 453.7 1.400 WLD gross estimate
J3-R2 310.0 1.650 WLD gross estimate
J3-T4 327.0 1.740 WLD from DA-TA
J3-TA 327.0 1.740 WLD from DA-TA
JA-JA 453.7 1.360 WLD gross estimate
JA-J1 448.0 1.365 WLD gross estimate (azide hack)
JA-Q1 500.0 1.300 WLD gross estimate
JA-QN 500.0 1.300 WLD gross estimate
JA-Q2 453.7 1.370 WLD gross estimate
JA-T2 427.0 1.680 WLD gross estimate
JA-TA 427.0 1.600 WLD gross estimate
JA-T4 427.0 1.680 WLD gross estimate
J3-T2 230.0 1.615 WLD from J4-T4
J3-QN 500.0 1.250 WLD gross estimate
J4-QN 500.0 1.250 WLD gross estimate
J4-R2 310.0 1.700 WLD gross estimate
JN-T4 230.0 1.615 WLD from J4-T4
R2-T2 310.0 2.100 WLD gross estimate
Q2-Q2 453.7 1.370 WLD gross estimate
Q2-T4 525.0 1.500 WLD gross estimate
TA-TA 166.0 2.038 WLD from T2-T2
TA-T4 166.0 2.038 WLD from T2-T2
T2-T4 166.0 2.038 WLD from T2-T2
T2-S 166.0 2.038 WLD from S -S
DJ-N 490.0 1.335 WLD from C -N
C -J3 490.0 1.335 WLD from C -N
D4-H1 340.0 1.090 WLD from CT-H1
C -D4 317.0 1.522 WLD from C -CT
D4-N 337.0 1.449 WLD from CT-N
HW-OW-HW 100. 104.52 TIP3P water
HW-HW-OW 0. 127.74 (found in crystallographic water with 3 bonds)
C -C -O 80.0 120.00 Junmei et al, 1999 acrolein
C -C -OH 80.0 120.00 Junmei et al, 1999
CA-C -CA 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes; AA
CA-C -OH 70.0 120.00 AA (not used in tyr)
CB-C -NA 70.0 111.30 NA
CB-C -O 80.0 128.80
CM-C -NA 70.0 114.10
CM-C -O 80.0 125.30
CT-C -O 80.0 120.40
CT-C -O2 70.0 117.00
CT-C -N 70.0 116.60 AA general
CT-C -CT 63.0 117.00 Junmei et al, 1999
CT-C -OS 80.0 115.00 Junmei et al, 1999
CT-C -OH 80.0 110.00 Junmei et al, 1999
N*-C -NA 70.0 115.40
N*-C -NC 70.0 118.60
N*-C -O 80.0 120.90
NA-C -O 80.0 120.60
NC-C -O 80.0 122.50
N -C -O 80.0 122.90 AA general
O -C -O 80.0 126.00 AA COO- terminal residues
O -C -OH 80.0 120.00 (check with Junmei for: theta0:120.0?)
O -C -OS 80.0 125.00 Junmei et al, 1999
O2-C -O2 80.0 126.00 AA GLU (SCH JPC 79,2379)
H4-C -C 50.0 120.00 Junmei et al, 1999
H4-C -CM 50.0 115.00 Junmei et al, 1999
H4-C -CT 50.0 115.00 Junmei et al, 1999
H4-C -O 50.0 120.00 Junmei et al, 1999
H4-C -OH 50.0 120.00 Junmei et al, 1999
H5-C -N 50.0 120.00 Junmei et al, 1999
H5-C -O 50.0 119.00 Junmei et al, 1999
H5-C -OH 50.0 107.00 Junmei et al, 1999
H5-C -OS 50.0 107.00 Junmei et al, 1999
C -CA-CA 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes
C -CA-HA 50.0 120.00 AA (not used in tyr)
CA-CA-CA 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes
CA-CA-CB 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes
CA-CA-CT 70.0 120.00
CA-CA-HA 50.0 120.00
CA-CA-H4 50.0 120.00
CA-CA-OH 70.0 120.00 replacement in tyr
CA-CA-CN 63.0 120.00 changed from 85.0 bsd on C6H6 nmodes; AA trp
CB-CA-HA 50.0 120.00
CB-CA-H4 50.0 120.00
CB-CA-N2 70.0 123.50
CB-CA-NC 70.0 117.30
CM-CA-N2 70.0 120.10
CM-CA-NC 70.0 121.50
CN-CA-HA 50.0 120.00 AA trp
NA-CA-NC 70.0 123.30
N2-CA-NA 70.0 116.00
N2-CA-NC 70.0 119.30
N2-CA-N2 70.0 120.00 AA arg
F -CA-CA 70.0 121.00 Junmei et al,99
Cl-CA-CA 70.0 118.80 Junmei et al,99
Br-CA-CA 70.0 118.80 Junmei et al,99
I -CA-CA 70.0 118.80 Junmei et al,99
C -CB-CB 63.0 119.20 changed from 85.0 bsd on C6H6 nmodes; NA gua
C -CB-NB 70.0 130.00
CA-CB-CB 63.0 117.30 changed from 85.0 bsd on C6H6 nmodes; NA ade
CA-CB-NB 70.0 132.40
CB-CB-N* 70.0 106.20
CB-CB-NB 70.0 110.40
CB-CB-NC 70.0 127.70
C*-CB-CA 63.0 134.90 changed from 85.0 bsd on C6H6 nmodes; AA trp
C*-CB-CN 63.0 108.80 changed from 85.0 bsd on C6H6 nmodes; AA trp
CA-CB-CN 63.0 116.20 changed from 85.0 bsd on C6H6 nmodes; AA trp
N*-CB-NC 70.0 126.20
CD-CD-CM 63.0 120.00 Junmei et al, 1999
CD-CD-CT 70.0 120.00 Junmei et al, 1999
CM-CD-CT 70.0 120.00 Junmei et al, 1999
HA-CD-HA 35.0 119.00 Junmei et al, 1999
HA-CD-CD 50.0 120.00 Junmei et al, 1999
HA-CD-CM 50.0 120.00 Junmei et al, 1999
H5-CK-N* 50.0 123.05
H5-CK-NB 50.0 123.05
N*-CK-NB 70.0 113.90
C -CM-CM 63.0 120.70 changed from 85.0 bsd on C6H6 nmodes; NA thy
C -CM-CT 70.0 119.70
C -CM-HA 50.0 119.70
C -CM-H4 50.0 119.70
CA-CM-CM 63.0 117.00 changed from 85.0 bsd on C6H6 nmodes; NA cyt
CA-CM-HA 50.0 123.30
CA-CM-H4 50.0 123.30
CM-CM-CT 70.0 119.70
CM-CM-HA 50.0 119.70
CM-CM-H4 50.0 119.70
CM-CM-N* 70.0 121.20
CM-CM-OS 80.0 125.00 Junmei et al, 1999
H4-CM-N* 50.0 119.10
H4-CM-OS 50.0 113.00 Junmei et al, 1999
HA-CM-HA 35.0 120.00 Junmei et al, 1999
HA-CM-CD 50.0 120.00 Junmei et al, 1999
HA-CM-CT 50.0 120.00 Junmei et al, 1999
NC-CQ-NC 70.0 129.10
H5-CQ-NC 50.0 115.45
H1-CT-H1 35.0 109.50
H1-CT-N* 50.0 109.50 changed based on NMA nmodes
H1-CT-OH 50.0 109.50 changed based on NMA nmodes
H1-CT-OS 50.0 109.50 changed based on NMA nmodes
H1-CT-CM 50.0 109.50 Junmei et al, 1999
H1-CT-CY 50.0 110.00 Junmei et al, 1999
H1-CT-CZ 50.0 110.00 Junmei et al, 1999
H1-CT-N 50.0 109.50 AA general changed based on NMA nmodes
H1-CT-S 50.0 109.50 AA cys changed based on NMA nmodes
H1-CT-SH 50.0 109.50 AA cyx changed based on NMA nmodes
H1-CT-N2 50.0 109.50 AA arg changed based on NMA nmodes
H1-CT-NT 50.0 109.50 neutral amines
H2-CT-H2 35.0 109.50 AA lys
H2-CT-N* 50.0 109.50 changed based on NMA nmodes
H2-CT-OS 50.0 109.50 changed based on NMA nmodes
HP-CT-HP 35.0 109.50 AA lys, ch3nh4+
HP-CT-N3 50.0 109.50 AA lys, ch3nh3+, changed based on NMA nmodes
HC-CT-HC 35.0 109.50
HC-CT-CM 50.0 109.50 changed based on NMA nmodes
HC-CT-CD 50.0 109.50 Junmei et al, 1999
HC-CT-CZ 50.0 110.00 Junmei et al, 1999
C -CT-H1 50.0 109.50 AA general changed based on NMA nmodes
C -CT-HP 50.0 109.50 AA zwitterion changed based on NMA nmodes
C -CT-HC 50.0 109.50 AA gln changed based on NMA nmodes
C -CT-N 63.0 110.10 AA general
C -CT-N3 80.0 111.20 AA amino terminal residues
C -CT-CT 63.0 111.10 AA general
C -CT-OS 60.0 109.50 Junmei et al, 1999
CA-CT-HC 50.0 109.50 AA tyr changed based on NMA nmodes
CC-CT-CT 63.0 113.10 AA his
CC-CT-HC 50.0 109.50 AA his changed based on NMA nmodes
CM-CT-CT 63.0 111.00 Junmei et al, 1999 (last change: Mar24,99)
CM-CT-OS 50.0 109.50 Junmei et al, 1999
CT-CT-CT 40.0 109.50
CT-CT-HC 50.0 109.50 changed based on NMA nmodes
CT-CT-H1 50.0 109.50 changed based on NMA nmodes
CT-CT-H2 50.0 109.50 changed based on NMA nmodes
CT-CT-HP 50.0 109.50 changed based on NMA nmodes
CT-CT-N* 50.0 109.50
CT-CT-OH 50.0 109.50
CT-CT-OS 50.0 109.50
CT-CT-S 50.0 114.70 AA cyx (SCHERAGA JPC 79,1428)
CT-CT-SH 50.0 108.60 AA cys
CT-CT-CA 63.0 114.00 AA phe tyr (SCH JPC 79,2379)
CT-CT-N2 80.0 111.20 AA arg (JCP 76, 1439)
CT-CT-N 80.0 109.70 AA ala, general (JACS 94, 2657)
CT-CT-N3 80.0 111.20 AA lys (JCP 76, 1439)
CT-CT-NT 80.0 111.20 neutral amines
CT-CT-CY 63.0 110.00 Junmei et al, 1999
CT-CT-CZ 63.0 110.00 Junmei et al, 1999
C*-CT-CT 63.0 115.60 AA trp
C*-CT-HC 50.0 109.50 AA trp changed based on NMA nmodes
OS-CT-OS 160.0 101.00 Junmei et al, 1999
OS-CT-CY 50.0 110.00 Junmei et al, 1999
OS-CT-CZ 50.0 110.00 Junmei et al, 1999
OS-CT-CZ 50.0 110.00 Junmei et al, 1999
OS-CT-CY 50.0 110.00 Junmei et al, 1999
OS-CT-N* 50.0 109.50
F -CT-F 77.0 109.10 JCC,13,(1992),963;
F -CT-H1 50.0 109.50 JCC,13,(1992),963;
F -CT-CT 50.0 109.00
F -CT-H2 50.0 109.50
Cl-CT-CT 50.0 108.50 (6-31g* opt value)
Cl-CT-H1 50.0 108.50 (6-31g* opt value)
Br-CT-CT 50.0 108.00 Junmei et al 99
Br-CT-H1 50.0 106.50 Junmei et al 99
I -CT-CT 50.0 106.00 Junmei et al,99
CT-CC-NA 70.0 120.00 AA his
CT-CC-CV 70.0 120.00 AA his
CT-CC-NB 70.0 120.00 AA his
CV-CC-NA 70.0 120.00 AA his
CW-CC-NA 70.0 120.00 AA his
CW-CC-NB 70.0 120.00 AA his
CT-CC-CW 70.0 120.00 AA his
H5-CR-NA 50.0 120.00 AA his
H5-CR-NB 50.0 120.00 AA his
NA-CR-NA 70.0 120.00 AA his
NA-CR-NB 70.0 120.00 AA his
CC-CV-H4 50.0 120.00 AA his
CC-CV-NB 70.0 120.00 AA his
H4-CV-NB 50.0 120.00 AA his
CC-CW-H4 50.0 120.00 AA his
CC-CW-NA 70.0 120.00 AA his
C*-CW-H4 50.0 120.00 AA trp
C*-CW-NA 70.0 108.70 AA trp
H4-CW-NA 50.0 120.00 AA his
CB-C*-CT 70.0 128.60 AA trp
CB-C*-CW 63.0 106.40 changed from 85.0 bsd on C6H6 nmodes; AA trp
CT-C*-CW 70.0 125.00 AA trp
CA-CN-CB 63.0 122.70 changed from 85.0 bsd on C6H6 nmodes; AA trp
CA-CN-NA 70.0 132.80 AA trp
CB-CN-NA 70.0 104.40 AA trp
CT-CY-NY 80.0 180.00 Junmei et al, 1999
CT-CZ-CZ 80.0 180.00 Junmei et al, 1999
CZ-CZ-HZ 50.0 180.00 Junmei et al, 1999
C -N -CT 50.0 121.90 AA general
C -N -H 50.0 120.00 AA general, gln, asn,changed based on NMA nmodes
CT-N -H 50.0 118.04 AA general, changed based on NMA nmodes
CT-N -CT 50.0 118.00 AA pro (DETAR JACS 99,1232)
H -N -H 35.0 120.00 ade,cyt,gua,gln,asn **
C -N*-CM 70.0 121.60
C -N*-CT 70.0 117.60
C -N*-H 50.0 119.20 changed based on NMA nmodes
CB-N*-CK 70.0 105.40
CB-N*-CT 70.0 125.80
CB-N*-H 50.0 125.80 for unmethylated n.a. bases,chngd bsd NMA nmodes
CK-N*-CT 70.0 128.80
CK-N*-H 50.0 128.80 for unmethylated n.a. bases,chngd bsd NMA nmodes
CM-N*-CT 70.0 121.20
CM-N*-H 50.0 121.20 for unmethylated n.a. bases,chngd bsd NMA nmodes
CA-N2-H 50.0 120.00
CA-N2-CT 50.0 123.20 AA arg
CT-N2-H 50.0 118.40 AA arg
H -N2-H 35.0 120.00
CT-N3-H 50.0 109.50 AA lys, changed based on NMA nmodes
CT-N3-CT 50.0 109.50 AA pro/nt
H -N3-H 35.0 109.50 AA lys, AA(end)
CT-NT-H 50.0 109.50 neutral amines
CT-NT-CT 50.0 109.50 neutral amines
H -NT-H 35.0 109.50 neutral amines
C -NA-C 70.0 126.40
C -NA-CA 70.0 125.20
C -NA-H 50.0 116.80 changed based on NMA nmodes
CA-NA-H 50.0 118.00 changed based on NMA nmodes
CC-NA-CR 70.0 120.00 AA his
CC-NA-H 50.0 120.00 AA his, changed based on NMA nmodes
CR-NA-CW 70.0 120.00 AA his
CR-NA-H 50.0 120.00 AA his, changed based on NMA nmodes
CW-NA-H 50.0 120.00 AA his, changed based on NMA nmodes
CN-NA-CW 70.0 111.60 AA trp
CN-NA-H 50.0 123.10 AA trp, changed based on NMA nmodes
CB-NB-CK 70.0 103.80
CC-NB-CR 70.0 117.00 AA his
CR-NB-CV 70.0 117.00 AA his
C -NC-CA 70.0 120.50
CA-NC-CB 70.0 112.20
CA-NC-CQ 70.0 118.60
CB-NC-CQ 70.0 111.00
C -OH-HO 50.0 113.00 (not used in tyr anymore)
CA-OH-HO 50.0 113.00 replacement in tyr
CT-OH-HO 55.0 108.50
HO-OH-P 45.0 108.50
C -OS-CT 60.0 117.00 Junmei et al, 1999
CM-OS-CT 60.0 117.00 Junmei et al, 1999
CT-OS-CT 60.0 109.50
CT-OS-P 100.0 120.50
P -OS-P 100.0 120.50
O2-P -OH 45.0 108.23
O2-P -O2 140.0 119.90
O2-P -OS 100.0 108.23
OH-P -OS 45.0 102.60
OS-P -OS 45.0 102.60
CT-S -CT 62.0 98.90 AA met
CT-S -S 68.0 103.70 AA cyx (SCHERAGA JPC 79,1428)
CT-SH-HS 43.0 96.00 changed from 44.0 based on methanethiol nmodes
HS-SH-HS 35.0 92.07 AA cys
CB-NB-LP 150.0 126.0 NA
CC-NB-LP 150.0 126.0 his,NA
CK-NB-LP 150.0 126.0 NA
CR-NB-LP 150.0 126.0 his,NA
CV-NB-LP 150.0 126.0 his,NA
C -NC-LP 150.0 120.0 NA
CA-NC-LP 150.0 120.0 NA
CB-NC-LP 150.0 120.0 NA
CQ-NC-LP 150.0 120.0 NA
CT-N3-LP 150.0 109.5 in neutral lysine
H -N3-LP 150.0 109.5 in neutral lysine
CT-NT-LP 150.0 109.5
H -NT-LP 150.0 109.5
C -O -LP 150.0 120.0
LP-O -LP 150.0 120.0
C -OH-LP 150.0 120.0
CT-OH-LP 150.0 109.5
HO-OH-LP 150.0 109.5
LP-OH-LP 150.0 109.5
C -OS-LP 150.0 109.5
CM-OS-LP 150.0 109.5 methyl vinyl ether
CT-OS-LP 150.0 109.5
LP-OS-LP 150.0 109.5
CT-S -LP 150.0 90.0 cys,cyx,met
CT-SH-LP 150.0 90.0 cys,cyx,met
P -OS-LP 150.0 109.5 NA
LP-S -LP 150.0 180.0 cys,cyx,met
LP-SH-LP 150.0 180.0 cys,cyx,met
HS-SH-LP 150.0 90.0 cys
CA-SO-N3 62.0 107.10 RSM, estimated from xray data
CA-SO-O2 100.0 107.80 RSM, estimated from xray data
CA-SO-O 100.0 107.80 RSM, estimated from xray data, WLD O2->O
N3-SO-N3 100.0 106.80 RSM, estimated from xray data
N3-SO-O2 100.0 107.10 RSM, estimated from xray data
N3-SO-O 100.0 107.10 RSM, estimated from xray data, WLD O2->O
O2-SO-O2 140.0 119.70 RSM, estimated from xray data
O -SO-O 140.0 119.70 RSM, estimated from xray data, WLD O2->O
N3-SO-N3 100.0 106.80 RSM, estimated from xray data
CA-CA-SO 70.0 120.00 RSM, based on Xray analysis
CT-N3-SO 50.0 121.20 RSM, estimated from Xray data
H -N3-SO 30.0 115.43 RSM, estimated from Xray data
H1-CT-N3 50.0 109.50 WLD based on AA lys, ch3nh3+
CA-CT-N3 80.0 111.20 WLD from C -CT-N3
O -C -CA 70.0 120.00 WLD from CA-C -OH
N -C -CA 70.0 120.00 WLD from CA-C -OH
O2-C -CA 70.0 120.00 WLD from CA-C -OH
CA-CB-CT 63.0 117.30 WLD from CA-CB-CB
CB-CB-CT 63.0 117.30 WLD from CA-CB-CB
CB-CT-S 50.0 114.70 WLD from CT-CT-S
CB-CT-OH 60.0 109.50 WLD from C -CT-OH
Br-CT-CA 50.0 113.00 WLD guess
H4-C -CA 50.0 120.00 WLD from (H4-C -C)
CA-C -CT 70.0 120.00 WLD from CA-CA-CT
CA-CT-H1 50.0 109.50 WLD from CA-CT-H1
CA-CT-N 80.0 109.70 WLD from CT-CT-N
OH-CT-S 50.0 114.70 WLD from CT-CT-S
F -CT-CA 50.0 114.00 WLD est. from CT-CT-CA
Cl-CT-CA 50.0 113.50 WLD guess
CB-CT-CT 63.0 111.10 WLD from C -CT-CT
C -CT-CB 63.0 111.10 WLD from C -CT-CT *
CB-CT-HC 50.0 109.50 WLD from C -CT-HC
CA-OS-CT 60.0 117.00 WLD from C -OS-CT
CA-CA-OS 70.0 120.00 WLD from CA-CA-OH
CC-CA-HA 50.0 120.00 WLD from CB-CA-HA
CA-CN-NC 70.0 132.80 WLD from CA-CN-NA
CB-CN-NC 70.0 104.40 WLD from CB-CN-NA
F -CT-CC 50.0 114.00 WLD est. from CT-CT-CA
CA-CC-NC 70.0 120.00 WLD from CW-CC-NA
CT-CC-CA 70.0 120.00 WLD from CT-CC-CV
CA-CA-N2 70.0 123.50 WLD from CB-CA-N2
CT-N2-CT 50.0 123.20 WLD from CA-N2-CT
CC-NC-CN 70.0 111.00 WLD from CB-NC-CQ
CA-CA-CC 63.0 120.00 WLD from CA-CA-CB
CT-CC-NC 70.0 120.00 WLD from CT-CC-NA
CA-CB-CA 63.0 117.30 WLD from CA-CB-CB
CC-NC-CV 70.0 111.00 WLD from CB-NC-CQ
CW-CV-H4 50.0 120.00 WLD from CC-CV-H4
CC-CT-H1 50.0 109.50 WLD from C -CT-H1
NC-CC-N2 70.0 120.00 WLD from CW-CC-NB
CC-N2-CT 50.0 123.20 WLD from CA-N2-CT
CV-CW-N2 70.0 120.00 WLD from CC-CW-NA
CC-N2-CT 50.0 123.20 WLD from CA-N2-CT
CT-CC-N2 70.0 120.00 WLD from CT-CC-NA
N2-CW-H4 50.0 120.00 WLD from CC-CW-H4
CV-CW-H4 50.0 120.00 WLD from CC-CW-H4
CW-N2-H 50.0 120.00 WLD from CA-N2-H
CW-CV-NC 70.0 120.00 WLD from CC-CV-NB
CW-N2-CT 50.0 123.20 WLD from CA-N2-CT
NC-CV-H4 50.0 120.00 WLD from CC-CV-H4
CC-CT-N2 63.0 113.10 WLD from CC-CT-CT
CC-CT-CY 63.0 110.00 WLD from CT-CT-CY
N2-CT-CY 63.0 110.00 WLD from CT-CT-CY
SH-CT-OH 60.0 109.50 WLD from C -CT-OH
CA-CT-S 60.0 109.50 WLD gross estimate
CC-NB-OS 70.0 117.00 WLD from CC-NB-CR
NB-CC-OS 70.0 120.00 WLD from NA-CR-NA
NB-CC-NB 70.0 120.00 WLD from NA-CR-NA
OS-CC-OS 70.0 120.00 WLD from NA-CR-NA
CC-NB-CC 70.0 117.00 WLD from CC-NB-CR
CC-OS-NB 60.0 117.00 WLD from C -OS-CT
CA-OS-CC 60.0 117.00 WLD from C -OS-CT
N -CT-S 50.0 114.70 WLD from CT-CT-S
OH-CT-N 80.0 109.70 WLD from CT-CT-N
A -A -Q2 0. 127.74 (found in crystallographic water with 3 bonds)
A -D2-D2 50.0 180.00 Junmei et al, 1999
A -D3-A 35.0 119.50 combination of 2
A -D3-D3 50.0 119.88 combination of 5
A -D3-D4 50.0 120.00 Junmei et al, 1999
A -D3-DA 50.0 123.30 combination of 2
A -D3-DJ 50.0 119.70 combination of 2
A -D3-J3 50.0 119.10
A -D3-Q2 50.0 113.00 Junmei et al, 1999
A -D4-A 35.0 109.50 combination of 4
A -D4-D2 46.2 109.88 combination of 4
A -D4-D3 50.0 109.50 combination of 3
A -D4-D4 50.0 109.50 combination of 4
A -D4-DA 48.5 109.50 combination of 10
A -D4-DJ 50.0 109.50 combination of 5
A -D4-J3 50.0 109.50 combination of 5
A -D4-J4 50.0 109.50 combination of 4
A -D4-P 35.0 109.50 RSM, estimated
A -D4-Q2 46.2 109.50 combination of 4
A -D4-R1 50.0 109.50 combination of 2
A -D4-R2 50.0 108.50 (6-31g* opt value)
A -D4-R3 50.0 106.50 Junmei et al 99
A -D4-T2 50.0 109.50 combination of 2
A -DA-DA 41.4 122.72 combination of 7
A -DA-DJ 46.2 120.95 combination of 8
A -DA-J3 46.2 120.76 combination of 4
A -DA-JA 45.0 120.15 combination of 6
A -DA-T2 35.0 122.60 RSM, from xray data
A -DJ-D3 50.0 115.00 Junmei et al, 1999
A -DJ-D4 50.0 115.00 Junmei et al, 1999
A -DJ-DA 50.0 120.00 WLD from (A -DJ-C)
A -DJ-DJ 50.0 120.00 Junmei et al, 1999
A -DJ-J3 50.0 120.00 Junmei et al, 1999
A -DJ-Q1 50.0 119.50 combination of 2
A -DJ-Q2 50.0 111.33 combination of 3
A -J3-A 35.0 120.00 combination of 2
A -J3-D3 50.0 121.20 for unmethylated n.a. bases,chngd bsd NMA nmodes
A -J3-D4 50.0 118.22 combination of 2
A -J3-DA 45.0 120.49 combination of 7
A -J3-DJ 47.9 120.70 combination of 7
A -J4-A 35.0 109.50 combination of 2
A -J4-D4 50.0 109.50 combination of 2
A -J4-T4 30.0 115.43 combination of 2
A -Q2-A 100. 104.52 TIP3P water
A -Q2-D4 55.0 108.50
A -Q2-DA 50.0 113.00 replacement in tyr
A -Q2-DJ 50.0 113.00 (not used in tyr anymore)
A -T2-A 35.0 92.07 AA cys
A -T2-D4 43.0 96.00 changed from 44.0 based on methanethiol nmodes
D2-D2-D4 75.0 180.00 combination of 2
D2-D2-DA 70.0 180.00 combination of 2
D2-D4-D4 58.7 109.83 combination of 3
D2-D4-DA 40.0 111.00 RSM, based on CSD analysis
D2-D4-Q2 50.0 110.00 combination of 4
D2-DA-DA 70.0 126.55 combination of 2
D2-DA-Q2 70.0 113.70 RSM, based on Xray analysis
D3-D3-D3 63.0 120.00 Junmei et al, 1999
D3-D3-D4 70.0 119.90 combination of 3
D3-D3-DA 63.0 117.00 changed from 85.0 bsd on C6H6 nmodes; J3 cyt
D3-D3-DJ 63.0 120.70 changed from 85.0 bsd on C6H6 nmodes; J3 thy
D3-D3-J3 70.0 121.20
D3-D3-Q2 80.0 125.00 Junmei et al, 1999
D3-D4-D4 63.0 111.00 Junmei et al, 1999 (last change: Mar24,99)
D3-D4-Q2 50.0 109.50 Junmei et al, 1999
D3-DA-J3 70.0 120.10
D3-DA-JA 70.0 121.50
D3-DJ-J3 70.0 114.10
D3-DJ-Q1 80.0 125.30
D3-J3-D4 70.0 121.20
D3-J3-DJ 70.0 121.60
D3-Q2-D4 60.0 117.00 Junmei et al, 1999
D4-D2-J1 80.0 180.00 Junmei et al, 1999
D4-D3-DJ 70.0 119.70
D4-D4-D4 40.0 109.50
D4-D4-DA 60.8 113.30 combination of 6
D4-D4-DJ 63.0 112.10 combination of 2
D4-D4-J3 72.5 110.02 combination of 4
D4-D4-J4 80.0 111.20 combination of 2
D4-D4-P 50.0 109.50 RSM, estimated
D4-D4-Q2 50.0 109.50 combination of 2
D4-D4-R1 50.0 109.00
D4-D4-R2 50.0 108.50 (6-31g* opt value)
D4-D4-R3 50.0 108.00 Junmei et al 99
D4-D4-R4 50.0 106.00 Junmei et al,99
D4-D4-T2 50.0 111.65 combination of 2
D4-DA-DA 70.0 127.68 combination of 4
D4-DA-DJ 66.5 124.30 combination of 2
D4-DA-J3 70.0 120.00 RSM, based on DJ-DA-J3
D4-DA-JA 70.0 121.40 combination of 3
D4-DA-Q2 70.0 115.07 combination of 3
D4-DA-TA 70.0 120.30 RSM, estimated from xray data
D4-DJ-D4 63.0 117.00 Junmei et al, 1999
D4-DJ-DA 70.0 120.00 combination of 3
D4-DJ-J3 70.0 118.30 combination of 2
D4-DJ-JA 70.0 120.00 AA his
D4-DJ-Q1 75.0 123.45 combination of 2
D4-DJ-Q2 80.0 112.50 combination of 2
D4-DJ-QN 70.0 117.00
D4-J3-D4 63.3 116.53 combination of 3
D4-J3-DA 65.0 123.97 combination of 4
D4-J3-DJ 66.0 121.06 combination of 5
D4-J4-D4 50.0 109.50 combination of 2
D4-J4-T4 50.0 121.20 combination of 2
D4-P -Q2 100.0 104.80 RSM, from CSD analysis
D4-P -QN 100.0 108.00 RSM, from CSD analysis
D4-Q2-D4 60.0 109.50
D4-Q2-DJ 57.5 118.22 combination of 2
D4-T2-D4 62.0 98.90 AA met
D4-T2-T2 68.0 103.70 AA cyx (SCHERAGA JPC 79,1428)
DA-D4-DA 50.0 109.50 RSM, assumed
DA-D4-J3 71.5 109.90 combination of 2
DA-D4-J4 80.0 111.20 WLD from DJ-D4-J4
DA-D4-Q2 58.7 109.90 combination of 3
DA-D4-R1 50.0 111.75 combination of 2
DA-D4-R2 50.0 113.50 WLD guess
DA-D4-R3 50.0 113.00 WLD guess
DA-D4-T2 50.0 109.30 RSM, from xray
DA-DA-DA 64.8 116.78 combination of 4
DA-DA-DJ 63.0 116.60 combination of 4
DA-DA-J3 68.8 118.12 combination of 6
DA-DA-JA 70.0 117.50 combination of 2
DA-DA-Q2 70.0 113.91 combination of 3
DA-DA-R1 70.0 121.00 Junmei et al,99
DA-DA-R2 70.0 119.40 combination of 2
DA-DA-R3 70.0 118.80 Junmei et al,99
DA-DA-R4 70.0 118.80 Junmei et al,99
DA-DA-T4 70.0 120.00 combination of 2
DA-DA-TA 70.0 109.20 RSM, based on Xray analysis
DA-DJ-DA 63.0 127.45 combination of 2
DA-DJ-DJ 63.0 117.95 combination of 6
DA-DJ-J3 71.7 122.13 combination of 6
DA-DJ-JA 70.0 127.80 combination of 3
DA-DJ-Q1 75.0 120.00 combination of 2
DA-DJ-Q2 70.0 122.50 combination of 4
DA-DJ-QN 70.0 120.00 WLD from DA-DJ-Q2
DA-J3-DA 63.3 122.80 combination of 3
DA-J3-DJ 70.0 118.33 combination of 7
DA-JA-DA 70.0 114.24 combination of 5
DA-JA-DJ 70.0 111.65 combination of 6
DA-Q2-DA 70.0 106.30 RSM, estimated from xray analysis
DA-Q2-DJ 70.0 104.66 combination of 3
DA-T2-DA 80.0 90.10 RSM, from xray
DA-T4-J4 62.0 107.10 combination of 2
DA-T4-Q1 100.0 107.80 RSM, estimated from xray data, WLD QN->O
DA-T4-QN 100.0 107.80 combination of 2
DA-TA-DA 62.0 89.30 RSM, estimated from xray data
DJ-D4-J3 63.0 105.85 combination of 2
DJ-D4-J4 80.0 111.20 AA amino terminal residues
DJ-D4-Q2 61.0 109.70 combination of 3
DJ-DA-DJ 63.0 120.00 RSM, estimated
DJ-DA-J3 70.0 121.75 combination of 2
DJ-DA-JA 70.0 115.37 combination of 3
DJ-DA-T2 70.0 110.20 RSM, from xray data
DJ-DJ-DJ 63.0 119.20 changed from 85.0 bsd on C6H6 nmodes; J3 gua
DJ-DJ-J3 70.0 106.57 combination of 4
DJ-DJ-JA 70.0 118.90 combination of 4
DJ-DJ-Q1 80.0 124.40 combination of 2
DJ-DJ-Q2 73.3 112.95 combination of 3
DJ-J3-DJ 70.0 123.20 combination of 2
DJ-Q2-DJ 55.0 120.40 RSM, estimated
J3-D4-J3 50.0 109.50 RSM, estimated
J3-D4-Q2 65.0 109.60 combination of 2
J3-D4-T2 50.0 114.70 WLD from D4-D4-S
J3-DA-J3 70.0 118.67 combination of 3
J3-DA-JA 70.0 120.96 combination of 5
J3-DA-Q2 70.0 116.40 RSM, estimated
J3-DA-T2 70.0 123.20 RSM, estimated
J3-DJ-J3 70.0 113.13 combination of 3
J3-DJ-JA 70.0 122.40 combination of 2
J3-DJ-Q1 77.5 123.10 combination of 4
J4-T4-J4 100.0 106.80 combination of 3
J4-T4-Q1 100.0 107.10 RSM, estimated from xray data, WLD QN->O
J4-T4-QN 100.0 107.10 combination of 2
JA-DA-JA 70.0 129.10
JA-DA-Q2 70.0 114.60 RSM, from xray data
JA-DA-T2 70.0 113.60 RSM, from xray data
JA-DA-TA 70.0 115.50 RSM, estimated from xray data
JA-DJ-Q1 80.0 122.50
Q1-DJ-Q1 80.0 126.00 AA COO- terminal residues
Q1-DJ-Q2 80.0 122.50 combination of 2
Q1-T4-Q1 140.0 119.70 RSM, estimated from xray data, WLD QN->O
Q2-D4-Q2 160.0 101.00 Junmei et al, 1999
Q2-D4-T2 50.0 111.70 combination of 2
Q2-DJ-Q2 70.0 117.40 RSM, estimated
QN-DJ-QN 80.0 126.00 AA GLU (SCH JPC 79,2379)
QN-T4-QN 140.0 119.70 combination of 2
R1-D4-R1 77.0 109.10 JDJ,13,(1992),963;
A -QN-J3 50.0 109.50 INCORRECT HYDROGEN
A -JN-J3 50.0 109.50 INCORRECT HYDROGEN
A -D3-D2 50.0 119.10 WLD from A -D3-J3
A -D3-J1 50.0 119.10 WLD from A -D3-J3
A -D3-JA 50.0 119.10 WLD from A -D3-J3
A -D3-R1 50.0 119.10 WLD from A -D3-J3
A -D3-R2 50.0 119.10 WLD from A -D3-J3
A -D3-R3 50.0 119.10 WLD from A -D3-J3
A -D3-R4 50.0 119.10 WLD from A -D3-J3
A -D3-T2 50.0 119.10 WLD from A -D3-J3
A -D3-T4 50.0 119.10 WLD from A -D3-J3
A -D4-JA 50.0 109.50 WLD from A -D4-J3
A -D4-TA 50.0 109.50 WLD from A -D4-T2
A -D4-R4 50.0 105.00 WLD gross estimate
A -DA-Q2 45.0 120.15 WLD from A -DA-JA
A -DA-D4 50.0 120.00 WLD from A -D3-D4
A -DA-TA 35.0 122.60 WLD from A -DA-T2
A -D4-T4 30.0 115.43 WLD from A- J4-T4
A -DJ-A 50.0 119.10 WLD from A -D3-J3
A -DJ-JA 50.0 120.00 WLD gross estimate
A -DJ-T2 50.0 120.00 WLD gross estimate
A -JA-DA 50.0 121.20 WLD from A -J3-D3
A -JA-D3 50.0 121.20 WLD from A -J3-D3
A -J3-D2 46.2 111.00 WLD gross estimate
A -J3-JA 45.0 120.49 WLD from A -J3-DA
A -J3-J3 45.0 120.49 WLD from A -J3-DA
A -J3-J4 50.0 118.22 WLD from A -J3-D4
A -J3-Q2 45.0 120.49 WLD from A -J3-DA
A -J3-T2 45.0 120.49 WLD from A -J3-DA
A -J3-T4 45.0 120.49 WLD from A -J3-DA
A -J3-TA 45.0 120.49 WLD from A -J3-DA
A -JA-DJ 47.9 120.70 WLD from A -J3-DJ
A -JA-JA 47.9 120.70 WLD from A -J3-DJ
A -JA-T4 47.9 120.70 WLD from A -J3-DJ
A -J4-DJ 30.0 115.43 WLD from A -J4-T4
A -J4-J3 30.0 115.43 WLD from A -J4-T4
A -J4-QN 50.0 109.50 WLD from A -D4-J3
A -JN-DJ 30.0 115.43 WLD from A -J4-T4
A -JN-T4 30.0 115.43 WLD from A -J4-T4
A -Q2-D3 50.0 113.00 WLD from A -Q2-DA
A -Q2-Q2 50.0 113.00 WLD from A -Q2-DA
A -T2-DJ 62.0 98.90 WLD from D4-T2-D4
A -T2-T2 68.0 103.70 WLD from D4-T2-T2
A -T2-D3 62.0 98.90 WLD from D4-T2-D4
A -TA-DJ 62.0 98.90 WLD from DJ-T2-DJ
A -Q2-JA 50.0 113.50 WLD from A -Q2-DJ
A -Q2-T4 50.0 113.00 WLD from A -Q2-DJ
A -Q2-J3 50.0 109.50 WLD from A -Q2-DJ
A -DA-D3 46.2 120.76 WLD from A -DA-J3
A -T2-D2 43.0 96.00 WLD from A -T2-D4
D2-D2-D2 70.0 180.00 WLD from DJ-D2-D2
D2-D2-R1 70.0 180.00 WLD from DJ-D2-D2
D2-D2-R2 70.0 180.00 WLD from DJ-D2-D2
D2-D2-R3 70.0 180.00 WLD from DJ-D2-D2
D2-D2-R4 70.0 180.00 WLD from DJ-D2-D2
D2-D2-D3 70.0 180.00 WLD from DJ-D2-D2
D2-D2-DJ 70.0 180.00 WLD from DJ-D2-D2
D2-D2-Q2 70.0 180.00 WLD from DJ-D2-D2
D2-D3-D2 63.0 120.00 WLD from D3-D3-D3
D2-D3-D3 63.0 120.00 WLD from D3-D3-D3
D2-D3-D4 63.0 120.00 WLD from D3-D3-D3
D2-D3-J3 63.0 120.00 WLD from D3-D3-D3
D2-D3-JA 63.0 120.00 WLD from D3-D3-D3
D2-D4-DJ 40.0 111.00 WLD from D2-D4-DA
D2-D4-D3 40.0 111.00 WLD from D2-D4-DA
D2-D4-J3 40.0 111.00 WLD from D2-D4-DA
D2-D4-JA 40.0 111.00 WLD from D2-D4-DA
D2-D4-T2 80.0 111.20 WLD from DJ-J4-T4
D2-D4-TA 80.0 111.20 WLD from DJ-J4-T4
D2-D4-T4 80.0 111.20 WLD from DJ-J4-T4
D2-DJ-D3 70.0 126.55 WLD from D2-DA-DA
D2-DJ-D4 70.0 126.55 WLD from D2-DA-DA
D2-DJ-DA 70.0 126.55 WLD from D2-DA-DA
D2-DJ-DJ 70.0 126.55 WLD from D2-DA-DA
D2-DJ-JA 70.0 126.55 WLD from D2-DA-DA
D2-DJ-J3 70.0 126.55 WLD from D2-DA-DA
D2-DJ-Q1 80.0 125.30 WLD from D3-DJ-Q1
D2-DJ-Q2 80.0 125.30 WLD from D3-DJ-Q1
D2-DJ-QN 80.0 125.30 WLD from D3-DJ-Q1
D2-DJ-TA 70.0 120.00 WLD from DA-DA-T4
D2-J3-DJ 70.0 126.55 WLD from D2-DA-DA
D2-J3-D3 70.0 126.55 WLD from D2-DA-DA
D2-JA-D3 70.0 126.55 WLD from D2-DA-DA
D2-JA-DJ 70.0 126.55 WLD from D2-DA-DA
D2-T2-D4 62.0 96.00 WLD gross estimate
D2-T2-DJ 80.0 90.10 WLD from DA-T2-DA
D2-Q2-D4 57.5 118.22 WLD from D4-Q2-DJ
D3-D2-D3 70.0 180.00 WLD from DJ-D2-D2
D3-D2-J1 70.0 180.00 WLD from DJ-D2-D2
D3-JA-J1 70.0 180.00 WLD from DJ-D2-D2
D3-J1-D2 70.0 180.00 WLD from DJ-D2-D2
D3-D3-R1 63.0 120.00 WLD from D3-D3-D3
D3-D3-R2 63.0 120.00 WLD from D3-D3-D3
D3-D3-R3 63.0 120.00 WLD from D3-D3-D3
D3-D3-R4 63.0 120.00 WLD from D3-D3-D3
D3-D3-T2 63.0 120.00 WLD from D3-D3-D3
D3-D3-TA 63.0 120.00 WLD from D3-D3-D3
D3-D3-T4 63.0 120.00 WLD from D3-D3-D3
D3-D3-J1 63.0 120.00 WLD from D3-D3-D3
D3-D3-JA 63.0 120.00 WLD from D3-D3-D3
D3-D3-T4 70.0 120.00 WLD from DA-DA-T4
D3-D4-D3 50.0 109.50 WLD from J3-D4-J3
D3-D4-DJ 63.0 105.85 WLD from DJ-D4-J3
D3-D4-J3 50.0 109.50 WLD from J3-D4-J3
D3-D4-JA 50.0 109.50 WLD from J3-D4-J3
D3-D4-J4 50.0 109.50 WLD from J3-D4-J3
D3-D4-R1 50.0 114.00 WLD from D4-D4-DA
D3-D4-R2 50.0 114.00 WLD from D4-D4-DA
D3-D4-R3 50.0 114.00 WLD from D4-D4-DA
D3-D4-R4 50.0 114.00 WLD from D4-D4-DA
D3-D4-T2 80.0 111.20 WLD from DJ-J4-T4
D3-D4-TA 80.0 111.20 WLD from DJ-J4-T4
D3-D4-T4 80.0 111.20 WLD from DJ-J4-T4
D3-DJ-DJ 63.0 120.70 WLD from D3-D3-DJ
D3-DJ-Q2 63.0 120.00 WLD gross estimate
D3-DJ-T2 80.0 125.30 WLD from D3-DJ-Q1
D3-J3-J3 70.0 120.00 WLD gross estimate
D3-J3-Q2 70.0 120.00 WLD gross estimate
D3-JA-Q2 70.0 117.80 WLD from DA-JA-DA
D3-JA-JA 70.0 117.80 WLD from DA-JA-DA
D3-JA-J3 70.0 117.80 WLD from DA-JA-DA
D3-JA-D3 70.0 117.80 WLD from DA-JA-DA
D3-JA-D4 70.0 117.80 WLD from DA-JA-DA
D3-JA-DJ 70.0 117.80 WLD from DA-JA-DA
D3-DA-DJ 68.8 118.12 WLD from DA-DA-J3
D3-DA-Q2 70.0 113.91 WLD from DA-DA-Q2
D3-DJ-D4 70.0 119.70 WLD from D4-D3-DJ
D3-DJ-D3 70.0 114.10 WLD from D3-DJ-J3
D3-DJ-JA 70.0 114.10 WLD from D3-DJ-J3
D3-DJ-JN 70.0 114.10 WLD from D3-DJ-J3
D3-DJ-QN 70.0 120.00 WLD from DA-DJ-Q2
D3-DJ-T1 70.0 121.00 WLD gross estimate
D3-DJ-TA 70.0 120.00 WLD from DA-DA-T4
D3-J3-D3 70.0 121.60 WLD from D3-J3-DJ
D3-J3-QN 70.0 121.60 WLD from D3-J3-DJ
D3-JA-T4 70.0 120.00 WLD from DA-DA-TA
D3-Q2-DJ 57.5 118.22 WLD from D4-Q2-DJ
D3-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ
D3-T2-D3 80.0 90.10 WLD from DA-T2-DA
D3-T2-DJ 80.0 90.10 WLD from DA-T2-DA
D3-T2-T2 68.0 103.70 WLD from D4-T2-T2
D3-T2-TA 68.0 103.70 WLD from D4-T2-T2
D3-T2-T4 68.0 103.70 WLD from D4-T2-T2
D3-T4-D4 62.0 107.10 WLD from DJ-T4-J4
D3-T4-J4 62.0 107.10 WLD from DJ-T4-J4
D3-T4-JA 62.0 107.10 WLD from DJ-T4-J4
D3-T4-Q1 100.0 107.80 WLD from DA-T4-Q1
D3-T4-QN 100.0 107.80 WLD from DA-T4-QN
D3-TA-D3 62.0 98.90 WLD from D4-T2-D4
D3-TA-D4 62.0 98.90 WLD from D4-T2-D4
D3-TA-DJ 62.0 98.90 WLD from D4-T2-D4
D3-TA-TA 68.0 103.70 WLD from D4-T2-T2
D4-D3-D4 63.0 117.00 WLD from D4-DJ-D4
D4-D3-Q2 80.0 125.00 WLD from D3-D3-Q2
D4-D3-R1 80.0 125.00 WLD from D3-D3-Q2
D4-D3-R2 80.0 125.00 WLD from D3-D3-Q2
D4-D3-R3 80.0 125.00 WLD from D3-D3-Q2
D4-D3-R4 80.0 125.00 WLD from D3-D3-Q2
D4-D3-JA 70.0 119.70 WLD from D4-D3-DJ
D4-D3-DA 70.0 119.70 WLD from D4-D3-DJ
D4-D3-J3 70.0 119.70 WLD from D4-D3-DJ
D4-D3-T2 70.0 119.70 WLD from D4-D3-DJ
D4-D3-TA 70.0 119.70 WLD from D4-D3-DJ
D4-D3-T4 70.0 119.70 WLD from D4-D3-DJ
D4-D4-JA 72.5 110.02 WLD from D4-D4-J3
D4-D4-T4 50.0 121.20 WLD from D4-J4-T4
D4-D4-TA 50.0 121.20 WLD from D4-J4-T4
D4-DA-QA 70.0 117.50 WLD from DA-DA-JA
D4-DA-D4 70.0 117.50 WLD from DA-DA-JA
D4-DJ-DJ 70.0 122.50 WLD from D4-DA-DA
D4-DJ-JN 63.0 117.00 WLD from D4-DJ-D4
D4-DJ-T2 80.0 125.30 WLD from D3-DJ-Q1
D4-DJ-R1 70.0 120.00 WLD from D4-DJ-DA
D4-DJ-R2 70.0 120.00 WLD from D4-DJ-DA
D4-DJ-R3 70.0 120.00 WLD from D4-DJ-DA
D4-DJ-R4 70.0 120.00 WLD from D4-DJ-DA
D4-DJ-T1 70.0 121.00 WLD gross estimate
D4-DJ-TA 63.0 117.00 WLD from D4-DJ-D4
D4-J3-JA 65.0 123.97 WLD from D4-J3-DA
D4-J3-JA 65.0 123.97 WLD from D4-J3-DA
D4-J3-J3 70.0 120.00 WLD gross estimate
D4-J3-QN 66.0 121.06 WLD from D4-J3-DJ
D4-J3-Q2 66.0 121.06 WLD from D4-J3-DJ
D4-J3-T2 65.0 120.00 WLD gross estimate
D4-J3-T4 65.0 120.00 WLD gross estimate
D4-J3-TA 65.0 120.00 WLD gross estimate
D4-J4-QN 80.0 111.20 WLD from DJ-D4-J4
D4-J4-J3 80.0 111.20 WLD from DJ-D4-J4
D4-J4-DJ 80.0 111.20 WLD from DJ-D4-J4
D4-JA-DJ 70.0 120.00 WLD gross estimate
D4-JA-J3 70.0 120.00 WLD gross estimate
D4-JA-DA 70.0 120.00 WLD gross estimate
D4-JA-D4 70.0 120.00 WLD gross estimate
D4-JA-JA 70.0 120.00 WLD gross estimate
D4-JA-T4 70.0 120.00 WLD gross estimate
D4-Q2-DA 57.5 118.22 WLD from D4-Q2-DJ
D4-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ
D4-Q2-J3 57.5 118.22 WLD from D4-Q2-DJ
D4-Q2-Q2 57.5 118.22 WLD from D4-Q2-DJ
D4-Q2-T4 60.0 109.50 WLD from D4-Q2-D4
D4-T2-DJ 62.0 98.00 WLD gross estimate
D4-T2-D3 62.0 98.00 WLD gross estimate
D4-T2-J3 62.0 98.00 WLD gross estimate
D4-T2-JA 62.0 98.00 WLD gross estimate
D4-T2-T4 68.0 103.70 WLD from D4-T2-T2
D4-T4-T2 68.0 103.70 WLD from D4-T2-T2
D4-T4-TA 68.0 103.70 WLD from D4-T2-T2
D4-T4-DJ 62.0 107.10 WLD from DJ-T4-J4
D4-T4-D4 62.0 103.00 WLD gross estimate
D4-T4-DA 62.0 103.00 WLD gross estimate
D4-T4-J4 60.0 106.80 WLD gross estimate
D4-T4-Q1 100.0 107.10 WLD from J4-T4-Q1
D4-T4-Q2 60.0 107.10 WLD gross estimate
D4-T4-QN 60.0 107.10 WLD gross estimate
D4-TA-DJ 62.0 98.90 WLD from D4-T2-D4
D4-TA-DA 62.0 98.90 WLD from D4-T2-D4
D4-TA-T4 68.0 103.70 WLD from D4-T2-T2
D4-TA-T2 68.0 103.70 WLD from D4-T2-T2
DA-D3-J3 63.0 117.00 WLD from D3-D3-DA
DA-D3-DA 63.0 117.00 WLD from D3-D3-DA
DA-D3-DJ 63.0 117.00 WLD from D3-D3-DA
DA-D3-JA 63.0 117.00 WLD from D3-D3-DA
DA-D4-D3 63.0 105.85 WLD from DJ-D4-J3
DA-D4-DJ 63.0 105.85 WLD from DJ-D4-J3
DA-D4-T4 80.0 111.20 WLD from DJ-J4-T4
DA-D4-TA 80.0 111.20 WLD from DJ-J4-T4
DA-D4-JA 63.0 105.85 WLD from DJ-D4-J3
DA-DA-D3 68.8 118.12 WLD from DA-DA-J3
DA-DA-QA 70.0 117.50 WLD from DA-DA-JA
DA-DJ-QA 70.0 117.50 WLD from DA-DA-JA
DA-DJ-D3 63.0 120.70 WLD from D3-D3-DJ
DA-DJ-JN 63.0 120.70 WLD from D3-D3-DJ
DA-DJ-J4 70.0 120.00 WLD from DA-DA-J4
DA-DJ-R1 70.0 121.00 WLD from DA-DA-R1
DA-DJ-R2 70.0 119.40 WLD from DA-DA-R2
DA-DJ-R3 70.0 118.80 WLD from DA-DA-R3
DA-DJ-R4 70.0 118.80 WLD from DA-DA-R4
DA-DJ-T2 70.0 109.20 WLD from DA-DA-TA
DA-DJ-T4 70.0 120.00 WLD from DA-DA-T4
DA-DJ-TA 70.0 109.20 WLD from DA-DA-TA
DA-JA-JA 70.0 117.80 WLD from DA-JA-DA
DA-JA-J3 70.0 117.80 WLD from DA-JA-DA
DA-JA-Q2 70.0 117.80 WLD from DA-JA-DA
DA-J3-JA 70.0 117.80 WLD from DA-JA-DA
DA-J3-J3 70.0 117.80 WLD from DA-JA-DA
DA-J3-D3 70.0 117.80 WLD from DA-JA-DA
DA-J3-Q2 70.0 117.80 WLD from DA-JA-DA
DA-J3-QN 70.0 117.80 WLD from DA-JA-DA
DA-J3-R2 70.0 117.80 WLD from DA-JA-DA
DA-J3-T2 70.0 120.00 WLD from DA-DA-TA
DA-J3-T4 70.0 120.00 WLD from DA-DA-TA
DA-J3-TA 70.0 120.00 WLD from DA-DA-TA
DA-DJ-T1 70.0 121.00 WLD gross estimate
DA-JA-T2 70.0 120.00 WLD from DA-DA-TA
DA-JA-T4 70.0 120.00 WLD from DA-DA-TA
DA-JA-TA 70.0 120.00 WLD from DA-DA-TA
DA-Q2-J3 57.5 118.22 WLD from D4-Q2-DJ
DA-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ
DA-QA-DA 70.0 114.24 WLD from DA-JA-DA
DA-QA-DJ 70.0 114.24 WLD from DA-JA-DA
DA-Q2-T4 57.5 113.00 WLD gross estimate
DA-T4-DA 62.0 107.10 WLD from DJ-T4-J4
DA-T4-JA 62.0 107.10 WLD from DJ-T4-J4
DA-T4-JN 62.0 107.10 WLD from DJ-T4-J4
DA-T4-Q2 100.0 107.80 WLD from DA-T4-QN
DA-TA-JA 62.0 107.00 WLD gross estimate
DA-TA-J3 62.0 107.00 WLD gross estimate
DA-TA-TA 68.0 103.70 WLD from D4-T2-T2
DA-TA-T2 68.0 103.70 WLD from D4-T2-T2
DA-TA-T4 68.0 103.70 WLD from D4-T2-T2
DJ-D2-J1 70.0 180.00 WLD from DJ-D2-D2
DJ-D3-D2 63.0 119.20 WLD from DJ-DJ-DJ
DJ-D3-DJ 63.0 119.20 WLD from DJ-DJ-DJ
DJ-D3-JA 70.0 117.50 WLD from DA-DA-JA
DJ-D3-Q2 63.0 120.00 WLD from D3-D3-D3
DJ-D3-R1 63.0 120.00 WLD from D3-D3-D3
DJ-D3-R2 63.0 120.00 WLD from D3-D3-D3
DJ-D3-R3 63.0 120.00 WLD from D3-D3-D3
DJ-D3-R4 63.0 120.00 WLD from D3-D3-D3
DJ-D3-TA 70.0 120.00 WLD from DA-DA-T4
DJ-D3-T2 63.0 120.00 WLD from D3-D3-D3
DJ-D4-DJ 40.0 109.50 WLD from D4-D4-D4
DJ-D4-JA 63.0 105.85 WLD from DJ-D4-J3
DJ-D4-R1 50.0 114.00 WLD from D4-D4-DA
DJ-D4-R2 50.0 114.00 WLD from D4-D4-DA
DJ-D4-R3 50.0 114.00 WLD from D4-D4-DA
DJ-D4-R4 50.0 114.00 WLD from D4-D4-DA
DJ-D4-T2 80.0 111.20 WLD from DJ-J4-T4
DJ-D4-TA 63.0 111.00 WLD gross estimate
DJ-D4-T4 80.0 111.20 WLD from DJ-J4-T4
DJ-D3-J3 70.0 117.50 WLD from DA-DA-JA
DJ-DA-Q2 70.0 113.91 WLD from DA-DA-Q2
DJ-DA-QA 70.0 117.50 WLD from DA-DA-JA
DJ-DA-T4 70.0 120.00 WLD from DA-DA-T4
DJ-DA-TA 70.0 120.00 WLD from DA-DA-TA
DJ-DJ-JN 70.0 120.00 WLD from D4-DJ-JA
DJ-DJ-J4 70.0 120.00 WLD from D4-DJ-JA
DJ-DJ-T1 63.0 120.00 WLD from D3-D3-D3
DJ-DJ-T2 70.0 120.00 WLD from DA-DA-T4
DJ-DJ-T4 70.0 120.00 WLD from DA-DA-T4
DJ-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ
DJ-DJ-QN 70.0 120.00 WLD from DA-DJ-Q2
DJ-DJ-QA 70.0 120.00 WLD from DA-DJ-Q2
DJ-DJ-R1 70.0 121.00 WLD from DA-DA-R1
DJ-DJ-R2 70.0 119.40 WLD from DA-DA-R2
DJ-DJ-R3 70.0 118.80 WLD from DA-DA-R3
DJ-DJ-R4 70.0 118.80 WLD from DA-DA-R4
DJ-J3-J4 70.0 121.20 WLD from D3-J3-D4
DJ-J3-JN 70.0 121.20 WLD from D3-J3-D4
DJ-J3-Q2 70.0 117.80 WLD from DA-JA-DA
DJ-J3-R1 70.0 117.80 WLD from DA-JA-DA
DJ-J3-R2 70.0 117.80 WLD from DA-JA-DA
DJ-J3-R3 70.0 117.80 WLD from DA-JA-DA
DJ-J3-R4 70.0 117.80 WLD from DA-JA-DA
DJ-J3-T4 70.0 121.20 WLD from D3-J3-D4
DJ-J4-T4 80.0 111.20 WLD from DJ-D4-J4
DJ-JA-DJ 70.0 123.20 WLD from DJ-J3-DJ
DJ-JA-J1 70.0 180.00 WLD from DJ-D2-D2
DJ-JA-J3 70.0 117.80 WLD from DA-JA-DA
DJ-JA-JA 70.0 117.80 WLD from DA-JA-DA
DJ-JA-Q2 70.0 117.80 WLD from DA-JA-DA
DJ-JA-Q1 70.0 117.80 WLD from DA-JA-DA
DJ-JA-TA 70.0 110.20 WLD from DJ-DA-T2
DJ-JA-T4 70.0 120.00 WLD from DA-DA-TA
DJ-J3-J3 70.0 117.80 WLD from DA-JA-DA
DJ-J3-JA 70.0 120.00 WLD from DA-J3-DA
DJ-J3-QN 70.0 120.00 WLD from DA-DJ-Q2
DJ-J3-T2 65.0 120.00 WLD gross estimate
DJ-J3-TA 65.0 120.00 WLD gross estimate
DJ-J4-QN 80.0 111.20 WLD from DJ-D4-J4
DJ-JN-DJ 70.0 123.20 WLD from DJ-J3-DJ
DJ-JN-J3 70.0 123.20 WLD from DJ-J3-DJ
DJ-JN-T4 80.0 111.20 WLD from DJ-D4-J4
DJ-Q1-DJ 70.0 123.20 WLD from DJ-J3-DJ
DJ-Q2-JA 70.0 117.80 WLD from DA-JA-DA
DJ-Q2-J3 70.0 117.80 WLD from DA-JA-DA
DJ-Q2-T4 57.5 118.22 WLD from D4-Q2-DJ
DJ-Q2-Q2 57.5 118.22 WLD from D4-Q2-DJ
DJ-R4-DJ 50.0 120.00 WLD gross estimate
DJ-T2-DJ 80.0 90.10 WLD from DA-T2-DA
DJ-T2-J3 80.0 90.10 WLD from DA-T2-DA
DJ-T2-R2 62.0 96.00 WLD gross estimate
DJ-T2-T2 68.0 103.70 WLD from D4-T2-T2
DJ-T2-TA 68.0 103.70 WLD from D4-T2-T2
DJ-T4-T2 68.0 103.70 WLD from D4-T2-T2
DJ-T4-DJ 62.0 98.90 WLD from D4-T2-D4
DJ-T4-J3 62.0 107.10 WLD from DA-T4-J4
DJ-T4-J4 62.0 107.10 WLD from DA-T4-J4
DJ-T4-JA 62.0 107.10 WLD from DA-T4-J4
DJ-T4-JN 62.0 107.10 WLD from DA-T4-J4
DJ-T4-Q1 100.0 107.80 WLD from DA-T4-Q1
DJ-T4-QN 60.0 107.80 WLD gross estimate
DJ-T4-Q2 60.0 107.80 WLD gross estimates
DJ-TA-TA 68.0 103.70 WLD from D4-T2-T2
DJ-TA-DJ 62.0 98.90 WLD from D4-T2-D4
DJ-TA-DA 62.0 98.90 WLD from D4-T2-D4
DJ-TA-J3 62.0 98.90 WLD from D4-T2-D4
J1-D2-J3 70.0 180.00 WLD from DJ-D2-D2
J1-D2-JA 70.0 180.00 WLD from DJ-D2-D2
J1-D2-T2 70.0 180.00 WLD from DJ-D2-D2
J3-D3-J3 63.0 117.00 WLD from D3-D3-DA
J3-D3-JA 70.0 113.13 WLD from J3-DJ-J3
J3-D3-JN 70.0 113.13 WLD from J3-DJ-J3
J3-D3-T2 70.0 123.20 WLD from J3-DA-T2
J3-D3-TA 63.0 120.00 WLD from D3-D3-D3
J3-D3-Q2 63.0 120.00 WLD from D3-D3-D3
J3-DA-TA 70.0 122.40 WLD from J3-DJ-JA
J3-DA-T4 70.0 122.40 WLD from J3-DJ-JA
J3-DJ-TA 70.0 122.40 WLD from J3-DJ-JA
J3-DJ-T2 70.0 122.40 WLD from J3-DJ-JA
J3-DJ-R1 70.0 122.40 WLD from J3-DJ-JA
J3-DJ-R2 70.0 122.40 WLD from J3-DJ-JA
J3-DJ-R3 70.0 122.40 WLD from J3-DJ-JA
J3-DJ-R4 70.0 122.40 WLD from J3-DJ-JA
J3-DJ-Q2 70.0 122.50 WLD from DA-DJ-Q2
J3-DJ-QN 70.0 122.50 WLD from DA-DJ-Q2
J3-DJ-T1 70.0 121.00 WLD gross estimate
J3-DJ-T2 70.0 123.20 WLD from J3-DA-T2
J3-DJ-JN 70.0 113.13 WLD from J3-DJ-J3
J3-D4-J4 50.0 109.50 WLD gross estimate
J3-D4-JA 50.0 109.50 WLD gross estimate
J3-D4-T4 80.0 111.20 WLD from DJ-J4-T4
J3-D4-TA 80.0 111.20 WLD from DJ-J4-T4
J3-T4-Q2 60.0 107.80 WLD gross estimates
J3-D4-R1 50.0 114.00 WLD from D4-D4-DA
J3-D4-R2 50.0 114.00 WLD from D4-D4-DA
J3-D4-R3 50.0 114.00 WLD from D4-D4-DA
J3-D4-R4 50.0 114.00 WLD from D4-D4-DA
J3-DJ-T4 63.0 116.25 WLD from DA-DJ-DJ
J3-J3-QN 70.0 117.80 WLD from DA-JA-DA
J3-J3-JA 70.0 120.00 WLD gross estimate
J3-J4-T4 50.0 109.30 WLD from DA-D4-T2
J3-JA-JA 70.0 117.80 WLD from DA-JA-DA
J3-JA-Q1 70.0 117.80 WLD from DA-JA-DA
J3-JA-Q2 70.0 117.80 WLD from DA-JA-DA
J3-JA-QN 70.0 117.80 WLD from DA-JA-DA
J3-Q2-T4 57.5 118.22 WLD from D4-Q2-DJ
J3-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ
J3-Q2-Q2 57.5 118.22 WLD from D4-Q2-DJ
J3-T4-D4 70.0 109.50 WLD gross estimate
J3-T4-DA 70.0 109.50 WLD gross estimate
J3-T4-Q1 100.0 107.10 WLD from J4-T4-Q1
J4-D4-Q2 50.0 109.50 WLD from D4-D4-Q2
J4-DJ-JA 70.0 120.00 WLD gross estimate
J4-DJ-Q2 70.0 120.00 WLD gross estimate
J4-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ
J4-D4-T2 50.0 111.65 WLD from D4-D4-T2
J4-T4-Q2 60.0 107.10 WLD gross estimate
J4-T4-JA 60.0 107.10 WLD gross estimate
JA-D3-JA 70.0 113.13 WLD from J3-DJ-J3
JA-D3-Q2 80.0 125.00 WLD from D3-D3-Q2
JA-D3-T2 70.0 123.20 WLD from J3-DA-T2
JA-D3-TA 70.0 123.20 WLD from J3-DA-T2
JA-D3-R1 70.0 122.40 WLD from J3-DJ-JA
JA-D3-R2 70.0 122.40 WLD from J3-DJ-JA
JA-D3-R3 70.0 122.40 WLD from J3-DJ-JA
JA-D3-R4 70.0 122.40 WLD from J3-DJ-JA
JA-D4-TA 50.0 109.50 WLD gross estimate
JA-D4-JA 50.0 109.50 WLD gross estimate
JA-D4-Q2 50.0 109.50 WLD gross estimate
JA-DA-T4 70.0 120.00 WLD from DA-DA-T4
JA-DJ-JA 70.0 113.13 WLD from J3-DJ-J3
JA-DJ-JN 70.0 113.13 WLD from J3-DJ-J3
JA-DJ-Q2 70.0 113.13 WLD from J3-DJ-J3
JA-DJ-QN 70.0 113.13 WLD from J3-DJ-J3
JA-DJ-R2 70.0 119.40 WLD from DA-DA-R2
JA-DJ-T1 70.0 180.00 WLD from DJ-D2-D2
JA-DJ-T2 63.0 116.25 WLD from DA-DJ-DJ
JA-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ
JA-DJ-T4 63.0 116.25 WLD from DA-DJ-DJ
JA-DJ-R1 70.0 121.00 WLD from DA-DA-R1
JA-DJ-R2 70.0 119.40 WLD from DA-DA-R2
JA-DJ-R3 70.0 118.80 WLD from DA-DA-R3
JA-DJ-R4 70.0 118.80 WLD from DA-DA-R4
JA-J3-D3 63.3 122.80 WLD form DA-J3-DA
JA-J3-JA 63.3 122.80 WLD form DA-J3-DA
JA-J3-Q2 63.3 122.80 WLD form DA-J3-DA
JA-J3-QN 63.3 122.80 WLD form DA-J3-DA
JA-J3-R2 63.3 122.80 WLD form DA-J3-DA
JA-J3-T2 70.0 120.00 WLD from DA-DA-T4
JA-J3-T4 70.0 120.00 WLD from DA-DA-T4
JA-JA-JA 70.0 117.80 WLD from DA-JA-DA
JA-JA-T2 70.0 120.00 WLD from DA-DA-T4
JA-JA-T4 70.0 120.00 WLD from DA-DA-T4
JA-JA-TA 70.0 120.00 WLD from DA-DA-T4
JA-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ
JA-Q2-T4 57.5 118.22 WLD from D4-Q2-DJ
JA-T2-DJ 80.0 90.10 WLD from DA-T2-DA
JA-T2-JA 62.0 98.90 WLD from D4-T2-D4
JA-T4-JA 62.0 98.90 WLD from D4-T2-D4
JA-T4-Q1 100.0 107.10 WLD from J4-T4-Q1
JA-T4-D4 100.0 107.10 WLD from J4-T4-Q1
JA-TA-JA 62.0 98.90 WLD from D4-T2-D4
JA-TA-DJ 62.0 98.90 WLD from D4-T2-D4
JN-DJ-Q1 77.5 123.10 WLD from J3-DJ-Q1
JN-DJ-Q2 63.0 120.00 WLD gross estimate
JN-T4-DA 70.0 109.50 WLD gross estimate
JN-T4-Q1 100.0 107.10 WLD from J4-T4-Q1
JN-T4-Q2 70.0 109.50 WLD gross estimate
R1-D3-R1 63.0 120.00 WLD from D3-D3-D3
R1-D4-R2 70.0 109.50 WLD gross estimate
R1-D4-R3 70.0 109.50 WLD gross estimate
R1-D4-R4 70.0 109.50 WLD gross estimate
R1-D4-T2 70.0 109.50 WLD gross estimate
R1-D4-T4 70.0 109.50 WLD gross estimate
R1-DJ-TA 70.0 120.30 WLD from D4-DA-TA
R2-DJ-Q1 80.0 125.30 WLD from D3-DJ-Q1
R2-DJ-TA 70.0 120.30 WLD from D4-DA-TA
R2-D3-R2 63.0 120.00 WLD from D3-D3-D3
R2-D4-R2 70.0 109.50 WLD gross estimate
R2-D4-R3 70.0 109.50 WLD gross estimate
R2-D4-R4 70.0 109.50 WLD gross estimate
R2-D4-T2 70.0 109.50 WLD gross estimate
R2-J4-T4 80.0 111.20 WLD from DJ-D4-J4
R2-J4-R2 80.0 111.20 WLD from DJ-D4-J4
R3-D4-R3 70.0 109.50 WLD gross estimate
R3-D4-R4 70.0 109.50 WLD gross estimate
R3-DJ-TA 70.0 120.30 WLD from D4-DA-TA
R3-D3-R3 63.0 120.00 WLD from D3-D3-D3
R3-D4-T2 70.0 109.50 WLD gross estimate
R4-DJ-TA 70.0 120.30 WLD from D4-DA-TA
R4-D4-R4 70.0 109.50 WLD gross estimate
R4-D4-T2 70.0 109.50 WLD gross estimate
R4-D4-T4 70.0 109.50 WLD gross estimate
Q1-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ
Q1-DJ-T2 80.0 125.30 WLD from D3-DJ-Q1
Q1-JA-T2 80.0 125.30 WLD from D3-DJ-Q1
Q1-T4-Q2 70.0 109.50 WLD gross estimate
Q1-T4-QN 70.0 109.50 WLD gross estimate
Q1-T4-T2 68.0 103.70 WLD from D4-T2-T2
Q1-T4-TA 68.0 103.70 WLD from D4-T2-T2
Q2-D4-R1 70.0 109.50 WLD gross estimate
Q2-D4-R2 70.0 109.50 WLD gross estimate
Q2-D4-R3 70.0 109.50 WLD gross estimate
Q2-D4-R4 70.0 109.50 WLD gross estimate
Q2-D4-T4 70.0 109.50 WLD gross estimate
Q2-DJ-QN 75.0 120.00 WLD from DA-DJ-Q1
Q2-DJ-R1 75.0 120.00 WLD from DA-DJ-Q1
Q2-DJ-R2 75.0 120.00 WLD from DA-DJ-Q1
Q2-DJ-R3 75.0 120.00 WLD from DA-DJ-Q1
Q2-DJ-R4 75.0 120.00 WLD from DA-DJ-Q1
Q2-DJ-T1 75.0 120.00 WLD from DA-DJ-Q1
Q2-DJ-T2 75.0 120.00 WLD from DA-DJ-Q1
Q2-DJ-TA 75.0 120.00 WLD from DA-DJ-Q1
Q2-J3-QN 80.0 126.00 WLD from QN-DJ-QN
Q2-J3-Q2 80.0 126.00 WLD from QN-DJ-QN
Q2-JA-QN 80.0 126.00 WLD from QN-DJ-QN
Q2-JA-T4 80.0 126.00 WLD from QN-DJ-QN
Q2-T4-QN 70.0 109.50 WLD gross estimate
Q2-T4-Q2 70.0 109.50 WLD gross estimate
Q2-T4-T2 68.0 103.70 WLD from D4-T2-T2
QN-J3-QN 80.0 126.00 WLD from QN-DJ-QN
QN-T4-T2 68.0 103.70 WLD from D4-T2-T2
T1-D3-T2 70.0 121.00 WLD gross estimate
T1-DJ-TA 70.0 121.00 WLD gross estimate
T1-DJ-T1 70.0 121.00 WLD gross estimate
T1-DJ-T2 70.0 121.00 WLD gross estimate
T2-D3-T2 70.0 118.00 WLD gross estimate
T2-D3-TA 70.0 118.00 WLD gross estimate
T2-D4-T2 80.0 111.20 WLD from DJ-J4-T4
T2-D4-T4 80.0 111.20 WLD from DJ-J4-T4
T2-D4-TA 80.0 111.20 WLD from DJ-J4-T4
T2-DA-TA 70.0 120.00 WLD from DA-DA-TA
T2-DA-T4 70.0 120.00 WLD from DA-DA-TA
T2-DJ-T2 70.0 118.00 WLD gross estimate
T2-DJ-TA 70.0 118.00 WLD gross estimate
T2-DJ-T4 63.0 117.00 WLD from D4-DJ-D4
T2-JA-T4 70.0 120.00 WLD from DA-DA-T4
T2-T4-T2 68.0 103.70 WLD from D4-T2-T2
T4-D4-T4 50.0 121.20 WLD from D4-J4-T4
T4-DA-TA 70.0 120.00 WLD from DA-DA-TA
T4-DJ-TA 63.0 117.00 WLD from D4-DJ-D4
T4-J4-T4 50.0 121.20 WLD from D4-J4-T4
T4-Q2-T4 60.0 109.50 WLD from D4-Q2-D4
TA-D3-TA 70.0 118.00 WLD gross estimate
TA-DA-TA 70.0 120.00 WLD from DA-DA-TA
TA-D4-TA 70.0 109.00 WLD gross estimate
TA-DJ-TA 70.0 120.00 WLD from DA-DA-TA
H -N -DJ 50.0 120.00 WLD from C -N -H
A -J3-C 50.0 120.00 WLD from C -N -H
C -J3-D4 50.0 121.90 WLD from C -N -CT
CT-S -T2 68.0 103.70 WLD from CT-S -S
CT-N -DJ 50.0 121.90 WLD from C -N -CT
CT-C -J3 70.0 116.60 WLD from CT-C -N
D4-T2-S 68.0 103.70 WLD from CT-S -S
D4-DJ-N 70.0 116.60 WLD from CT-C -N
DJ-N -CT 50.0 121.90 WLD from C -N -CT
J3-C -O 80.0 122.90 WLD from N -C -O
N -DJ-Q1 80.0 122.90 WLD from N -C -O
N -DJ-DJ 70.0 120.00 WLD from CA-C -OH
C -N -D4 50.0 121.90 WLD from C -N -CT
D4-C -N 70.0 116.60 WLD from CT-C -N
D4-C -O 80.0 120.40 WLD from CT-C -O
C -D4-D4 63.0 111.10 WLD from C -CT-CT
C -D4-H1 50.0 109.50 WLD from C -CT-H1
D4-N -H 50.0 118.04 WLD from CT-N -H
H1-D4-N 50.0 109.50 WLD from H1-CT-N
C -D4-N 63.0 110.10 WLD from C -CT-N
D4-D4-N 80.0 109.70 WLD from CT-CT-N
D4-D4-H1 50.0 109.50 WLD from CT-CT-H1
X -C -C -X 4 14.50 180.0 2. Junmei et al, 1999
X -C -CA-X 4 14.50 180.0 2. intrpol.bsd.on C6H6
X -C -CB-X 4 12.00 180.0 2. intrpol.bsd.on C6H6
X -C -CM-X 4 8.70 180.0 2. intrpol.bsd.on C6H6
X -C -CT-X 6 0.00 0.0 2. JCC,7,(1986),230
X -C -N -X 4 10.00 180.0 2. AA,NMA
X -C -N*-X 4 5.80 180.0 2. JCC,7,(1986),230
X -C -NA-X 4 5.40 180.0 2. JCC,7,(1986),230
X -C -NC-X 2 8.00 180.0 2. JCC,7,(1986),230
X -C -O -X 4 11.20 180.0 2. Junmei et al, 1999
X -C -OH-X 2 4.60 180.0 2. Junmei et al, 1999
X -C -OS-X 2 5.40 180.0 2. Junmei et al, 1999
X -CA-CA-X 4 14.50 180.0 2. intrpol.bsd.on C6H6
X -CA-CB-X 4 14.00 180.0 2. intrpol.bsd.on C6H6
X -CA-CM-X 4 10.20 180.0 2. intrpol.bsd.on C6H6
X -CA-CN-X 4 14.50 180.0 2. reinterpolated 93'
X -CA-CT-X 6 0.00 0.0 2. JCC,7,(1986),230
X -CA-N2-X 4 9.60 180.0 2. reinterpolated 93'
X -CA-NA-X 4 6.00 180.0 2. JCC,7,(1986),230
X -CA-NC-X 2 9.60 180.0 2. JCC,7,(1986),230
X -CA-OH-X 2 1.80 180.0 2. Junmei et al, 99
X -CB-CB-X 4 21.80 180.0 2. intrpol.bsd.on C6H6
X -CB-CN-X 4 12.00 180.0 2. reinterpolated 93'
X -CB-N*-X 4 6.60 180.0 2. JCC,7,(1986),230
X -CB-NB-X 2 5.10 180.0 2. JCC,7,(1986),230
X -CB-NC-X 2 8.30 180.0 2. JCC,7,(1986),230
X -CC-CT-X 6 0.00 0.0 2. JCC,7,(1986),230
X -CC-CV-X 4 20.60 180.0 2. intrpol.bsd.on C6H6
X -CC-CW-X 4 21.50 180.0 2. intrpol.bsd.on C6H6
X -CC-NA-X 4 5.60 180.0 2. JCC,7,(1986),230
X -CC-NB-X 2 4.80 180.0 2. JCC,7,(1986),230
X -CD-CD-X 4 4.00 180.0 2. Junmei et al, 1999
X -CD-CT-X 6 0.00 0.0 2. Junmei et al, 1999
X -CD-CM-X 4 26.60 180.0 2. Junmei et al, 1999
X -CK-N*-X 4 6.80 180.0 2. JCC,7,(1986),230
X -CK-NB-X 2 20.00 180.0 2. JCC,7,(1986),230
X -CM-CM-X 4 26.60 180.0 2. intrpol.bsd.on C6H6
X -CM-CT-X 6 0.00 0.0 3. JCC,7,(1986),230
X -CM-N*-X 4 7.40 180.0 2. JCC,7,(1986),230
X -CM-OS-X 2 2.10 180.0 2. Junmei et al, 1999
X -CN-NA-X 4 6.10 180.0 2. reinterpolated 93'
X -CQ-NC-X 2 13.60 180.0 2. JCC,7,(1986),230
X -CT-CT-X 9 1.40 0.0 3. JCC,7,(1986),230
X -CT-CY-X 3 0.00 0.0 1. Junmei et al, 1999
X -CT-ZC-X 3 0.00 0.0 1. Junmei et al, 1999
X -CT-N -X 6 0.00 0.0 2. JCC,7,(1986),230
X -CT-N*-X 6 0.00 0.0 2. JCC,7,(1986),230
X -CT-N2-X 6 0.00 0.0 3. JCC,7,(1986),230
X -CT-NT-X 6 1.80 0.0 3. Junmei et al, 1999
X -CT-N3-X 9 1.40 0.0 3. JCC,7,(1986),230
X -CT-OH-X 3 0.50 0.0 3. JCC,7,(1986),230
X -CT-OS-X 3 1.15 0.0 3. JCC,7,(1986),230
X -CT-S -X 3 1.00 0.0 3. JCC,7,(1986),230
X -CT-SH-X 3 0.75 0.0 3. JCC,7,(1986),230
X -C*-CB-X 4 6.70 180.0 2. intrpol.bsd.onC6H6aa
X -C*-CT-X 6 0.00 0.0 2. JCC,7,(1986),230
X -C*-CW-X 4 26.10 180.0 2. intrpol.bsd.on C6H6
X -CR-NA-X 4 9.30 180.0 2. JCC,7,(1986),230
X -CR-NB-X 2 10.00 180.0 2. JCC,7,(1986),230
X -CV-NB-X 2 4.80 180.0 2. JCC,7,(1986),230
X -CW-NA-X 4 6.00 180.0 2. JCC,7,(1986),230
X -OH-P -X 3 0.75 0.0 3. JCC,7,(1986),230
X -OS-P -X 3 0.75 0.0 3. JCC,7,(1986),230
X -CA-SO-X 6 0.00 0.0 2. RSM, estimated
X -N3-SO-X 6 2.40 0.0 3. RSM, estimated
X -CB-CT-X 6 0.00 0.0 2. WLD from X -C -CT-X
X -CA-OS-X 2 2.40 180.0 4. WLD gross est.
X -CC-CA-X 4 20.60 180.0 2. WLD from X -CC-CV-X
X -CC-NC-X 2 8.30 180.0 2. WLD from X -CB-NC-X
X -CN-NC-X 2 8.30 180.0 2. WLD from X -CB-NC-X
X -CV-CW-X 4 21.50 180.0 2. WLD From X -CC-CW-X
X -C -NC-X 2 8.00 180.0 2. WLD from X -C -NC-X
X -CV-NC-X 2 4.80 180.0 2. WLD from X -CV-NB-X
X -CC-N2-X 2 4.80 180.0 2. WLD from X -CC-NB-X
X -CW-N2-X 4 6.00 180.0 2. WLD from X -CW-NA-X
X -CC-OS-X 2 5.40 180.0 2. WLD from X -C -OS-X
X -NB-OS-X 2 5.40 180.0 2. WLD from X -C -OS-X
N -CT-C -N 1 1.70 180.0 -1. Junmei et al,1999
N -CT-C -N 1 2.00 180.0 2. Junmei et al,1999
C -N -CT-C 1 0.85 180.0 -2. Junmei et al,1999
C -N -CT-C 1 0.80 0.0 1. Junmei et al,1999
CT-CT-N -C 1 0.50 180.0 -4. phi,psi,parm94
CT-CT-N -C 1 0.15 180.0 -3. phi,psi,parm94
CT-CT-N -C 1 0.53 0.0 1. phi,psi,parm94
CT-CT-C -N 1 0.100 0.0 -4. phi,psi,parm94
CT-CT-C -N 1 0.07 0.0 2. phi,psi,parm94
H -N -C -O 1 2.50 180.0 -2. JCC,7,(1986),230
H -N -C -O 1 2.00 0.0 1. J.C.cistrans-NMA DE
CT-S -S -CT 1 3.50 0.0 -2. JCC,7,(1986),230
CT-S -S -CT 1 0.60 0.0 3. JCC,7,(1986),230
OH-P -OS-CT 1 0.25 0.0 -3. JCC,7,(1986),230
OH-P -OS-CT 1 1.20 0.0 2. gg&gt ene.631g*/mp2
OS-P -OS-CT 1 0.25 0.0 -3. JCC,7,(1986),230
OS-P -OS-CT 1 1.20 0.0 2. gg&gt ene.631g*/mp2
H1-CT-C -O 1 0.80 0.0 -1. Junmei et al, 1999
H1-CT-C -O 1 0.08 180.0 3. Junmei et al, 1999
HC-CT-C -O 1 0.80 0.0 -1. Junmei et al, 1999
HC-CT-C -O 1 0.08 180.0 3. Junmei et al, 1999
HC-CT-CT-HC 1 0.15 0.0 3. Junmei et al, 1999
HC-CT-CT-CT 1 0.16 0.0 3. Junmei et al, 1999
HC-CT-CM-CM 1 0.38 180.0 -3. Junmei et al, 1999
HC-CT-CM-CM 1 1.15 0.0 1. Junmei et al, 1999
HO-OH-CT-CT 1 0.16 0.0 -3. Junmei et al, 1999
HO-OH-CT-CT 1 0.25 0.0 1. Junmei et al, 1999
HO-OH-C -O 1 2.30 180.0 -2. Junmei et al, 1999
HO-OH-C -O 1 1.90 0.0 1. Junmei et al, 1999
CM-CM-C -O 1 2.175 180.0 -2. Junmei et al, 1999
CM-CM-C -O 1 0.30 0.0 3. Junmei et al, 1999
CT-CM-CM-CT 1 6.65 180.0 -2. Junmei et al, 1999
CT-CM-CM-CT 1 1.90 180.0 1. Junmei et al, 1999
CT-CT-CT-CT 1 0.18 0.0 -3. Junmei et al, 1999
CT-CT-CT-CT 1 0.25 180.0 -2. Junmei et al, 1999
CT-CT-CT-CT 1 0.20 180.0 1. Junmei et al, 1999
CT-CT-NT-CT 1 0.30 0.0 -3. Junmei et al, 1999
CT-CT-NT-CT 1 0.48 180.0 2. Junmei et al, 1999
CT-CT-OS-CT 1 0.383 0.0 -3.
CT-CT-OS-CT 1 0.1 180.0 2.
CT-CT-OS-C 1 0.383 0.0 -3. Junmei et al, 1999
CT-CT-OS-C 1 0.80 180.0 1. Junmei et al, 1999
CT-OS-CT-OS 1 0.10 0.0 -3. Junmei et al, 1999
CT-OS-CT-OS 1 0.85 180.0 -2. Junmei et al, 1999
CT-OS-CT-OS 1 1.35 180.0 1. Junmei et al, 1999
CT-OS-CT-N* 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK
CT-OS-CT-N* 1 0.65 0.0 2. Piotr et al.
CT-CZ-CZ-HZ 1 0.00 0.0 1. Junmei et al, 1999
O -C -OS-CT 1 2.70 180.0 -2. Junmei et al, 1999
O -C -OS-CT 1 1.40 180.0 1. Junmei et al, 1999
OS-CT-N*-CK 1 0.00 000.0 -2. parm98, TC,PC,PAK
OS-CT-N*-CK 1 2.50 0.0 1. parm98, TC,PC,PAK
OS-CT-N*-CM 1 0.00 000.0 -2. parm98, TC,PC,PAK
OS-CT-N*-CM 1 2.50 0.0 1. parm98, TC,PC,PAK
OS-CT-CT-OS 1 0.144 0.0 -3. parm98, TC,PC,PAK
OS-CT-CT-OS 1 1.175 0.0 2. Piotr et al.
OS-CT-CT-OH 1 0.144 0.0 -3. parm98, TC,PC,PAK
OS-CT-CT-OH 1 1.175 0.0 2. parm98, TC,PC,PAK
OH-CT-CT-OH 1 0.144 0.0 -3. parm98, TC,PC,PAK
OH-CT-CT-OH 1 1.175 0.0 2. parm98, TC,PC,PAK
F -CT-CT-F 1 1.20 180.0 1. Junmei et al, 1999
Cl-CT-CT-Cl 1 0.45 180.0 1. Junmei et al, 1999
Br-CT-CT-Br 1 0.00 180.0 1. Junmei et al, 1999
H1-CT-CT-OS 1 0.25 0.0 1. Junmei et al, 1999
H1-CT-CT-OH 1 0.25 0.0 1. Junmei et al, 1999
H1-CT-CT-F 1 0.19 0.0 1. Junmei et al, 1999
h1-CT-CT-Cl 1 0.25 0.0 1. Junmei et al, 1999
H1-CT-CT-Br 1 0.55 0.0 1. Junmei et al, 1999
HC-CT-CT-OS 1 0.25 0.0 1. Junmei et al, 1999
HC-CT-CT-OH 1 0.25 0.0 1. Junmei et al, 1999
HC-CT-CT-f 1 0.19 0.0 1. Junmei et al, 1999
hC-CT-CT-Cl 1 0.25 0.0 1. Junmei et al, 1999
HC-CT-CT-br 1 0.55 0.0 1. Junmei et al, 1999
H1-CT-NT-LP 1 0.000 0.000 3.000
CT-CT-NT-LP 1 0.000 0.000 3.000
CT-C -N -LP 1 0.000 180.000 2.000
O -C -N -LP 1 0.000 180.000 2.000
H1-CT-OH-LP 1 0.000 0.000 3.000
CT-CT-OH-LP 1 0.000 0.000 3.000
H1-CT-OS-LP 1 0.000 0.000 3.000
H2-CT-OS-LP 1 0.000 0.000 3.000
CT-CT-OS-LP 1 0.000 0.000 3.000
CM-CM-OS-LP 1 0.000 180.000 2.000
HA-CM-OS-LP 1 0.000 180.000 2.000
H4-CM-OS-LP 1 0.000 180.000 2.000
X -D2-DJ-X 2 0.00 0.0 2. WLD null
X -D2-D3-X 2 0.00 0.0 2. WLD null
X -D2-J3-X 2 0.00 0.0 2. WLD null
X -D2-JA-X 2 0.00 0.0 2. WLD null
X -D2-T2-X 2 0.00 0.0 2. WLD null
X -D2-Q2-X 2 0.00 0.0 2. WLD null
X -D3-JA-X 4 8.70 180.0 2. WLD from X -DJ-D3-X
X -D3-J1-X 1 0.0 0.0 2. WLD null
X -D3-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X
X -D3-T4-X 6 0.00 0.0 2. WLD from X -DA-T4-X
X -D3-TA-X 6 0.00 0.0 2. WLD from X -DA-T4-X
X -D4-TA-X 6 6.00 180.0 2. WLD from X -DA-TA-X
X -D4-T4-X 6 2.40 0.0 3. WLD from X -J4-T4-X
X -D4-JA-X 6 0.00 0.0 2. WLD from X -DA-T4-X
X -DA-QA-X 2 11.60 180.0 2. WLD from X -DA-JA-X
X -DJ-QA-X 2 11.60 180.0 2. WLD from X -DA-JA-X
X -DJ-JN-X 4 7.01 180.0 2. WLD from X -DJ-J3-X
X -DJ-T4-X 6 0.00 0.0 2. WLD from X -DA-T4-X
X -DJ-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X
X -DJ-J4-X 6 0.00 0.0 2. WLD from X -DJ-D4-X
X -DJ-TA-X 2 6.00 180.0 2. WLD from X -DA-TA-X
X -DJ-R4-X 6 0.00 0.0 2. WLD from X -DJ-D4-X
X -J3-J3-X 2 11.60 180.0 2. WLD from X -DA-JA-X
X -J3-J3-X 2 11.60 180.0 2. WLD from X -DA-JA-X
X -J3-JA-X 2 11.60 180.0 2. WLD from X -DA-JA-X
X -J3-JN-X 2 11.60 180.0 2. WLD from X -DA-JA-X
X -J3-J4-X 2 0.00 0.0 2. WLD null
X -J3-QN-X 4 11.20 180.0 2. WLD from X -DJ-Q1-X
X -J3-Q2-X 3 0.82 0.0 3. WLD from X -D4-D2-X
X -J3-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X
X -J3-T4-X 6 0.00 0.0 2. WLD from X -DA-T4-X
X -J3-TA-X 6 0.00 0.0 2. WLD from X -DA-T4-X
X -JA-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X
X -JA-TA-X 2 6.00 180.0 2. WLD from X -DA-TA-X
X -JA-JA-X 2 11.60 180.0 2. WLD from X -DA-JA-X
X -JA-Q2-X 2 4.20 180.0 2. WLD from X -DA-Q2-X
X -JA-T4-X 2 6.00 180.0 2. WLD from X -DA-TA-X
X -JN-T4-X 4 2.40 0.0 3. WLD from X -J4-T4-X
X -Q2-T4-X 4 2.40 0.0 3. WLD from X -J4-T4-X
X -Q2-Q2-X 9 1.40 0.0 3. WLD from X -D4-D4-X
X -T2-T2-X 1 3.50 0.0 -2. WLD from D4-T2-T2-D4
X -T2-T2-X 1 0.60 0.0 3. WLD from D4-T2-T2-D4
X -T2-T4-X 1 0.0 0.0 2. WLD null
X -TA-TA-X 1 0.0 0.0 2. WLD null
X -TA-T4-X 1 0.0 0.0 2. WLD null
X -J4-T4-X 6 2.40 0.0 3. combination of 2
X -DJ-Q2-X 2 4.54 180.0 2. combination of 5
X -DJ-Q1-X 4 11.20 180.0 2. Junmei et al, 1999
X -DJ-JA-X 2 6.55 180.0 2. combination of 4
X -DJ-J3-X 4 7.01 180.0 2. combination of 7
X -DJ-DJ-X 4 12.55 180.0 2. combination of 6
X -DJ-DA-X 4 18.87 180.0 2. combination of 3
X -DJ-D4-X 6 0.00 0.0 2. combination of 2
X -DJ-D3-X 4 8.70 180.0 2. intrpol.bsd.on C6H6
X -DA-TA-X 2 6.00 180.0 2. combination of 2
X -DA-T4-X 6 0.00 0.0 2. combination of 2
X -DA-T2-X 2 10.00 0.0 2. combination of 2
X -DA-Q2-X 2 4.20 180.0 2. combination of 3
X -DA-JA-X 2 10.00 180.0 2. combination of 7
X -DA-J3-X 4 6.27 180.0 2. combination of 7
X -DA-DJ-X 4 11.73 180.0 2. combination of 3
X -DA-DA-X 4 17.58 180.0 2. combination of 5
X -DA-D4-X 6 0.00 0.0 2. combination of 4
X -DA-D3-X 4 10.20 180.0 2. intrpol.bsd.on C6H6
X -D4-ZC-X 3 0.00 0.0 1. Junmei et al, 1999
X -D4-T2-X 3 0.88 0.0 3. combination of 2
X -D4-Q2-X 3 0.82 0.0 3. combination of 2
X -D4-P -X 9 0.75 0.0 3. RSM, estimated15
X -D4-J4-X 9 1.40 0.0 3. JDJ,7,(1986),230
X -D4-J3-X 6 0.00 0.0 2. JDJ,7,(1986),230
X -D4-DA-X 6 0.00 0.0 3. RSM, estimated7
X -D4-DA-X 6 0.00 0.0 2. RSM, estimated18
X -D4-D4-X 9 1.40 0.0 3. JDJ,7,(1986),230
X -D4-D2-X 3 0.00 0.0 3. RSM, estimated8
X -D4-D2-X 3 0.00 0.0 1. Junmei et al, 1999
X -D3-Q2-X 2 2.10 180.0 2. Junmei et al, 1999
X -D3-J3-X 4 7.40 180.0 2. JDJ,7,(1986),230
X -D3-D4-X 6 0.00 0.0 2. Junmei et al, 1999
X -D3-D4-X 6 0.00 0.0 3. JDJ,7,(1986),230
X -D3-D3-X 4 19.07 180.0 2. combination of 3
X -D2-D2-X 1 0.00 0.0 2. RSM, estimated14
R3-D4-D4-R3 1 0.00 180.0 1. Junmei et al, 1999
R2-D4-D4-R2 1 0.45 180.0 1. Junmei et al, 1999
R1-D4-D4-R1 1 1.20 180.0 1. Junmei et al, 1999
Q2-D4-J3-DA 1 0.00 000.0 -2. parm98, TC,PC,PAK
Q2-D4-J3-DA 1 2.50 0.0 1. parm98, TC,PC,PAK
Q2-D4-J3-D3 1 0.00 000.0 -2. parm98, TC,PC,PAK
Q2-D4-J3-D3 1 2.50 0.0 1. parm98, TC,PC,PAK
Q2-D4-D4-Q2 1 1.175 0.0 2. Piotr et al.
Q2-D4-D4-Q2 1 0.144 0.0 -3. parm98, TC,PC,PAK
Q1-DJ-Q2-D4 1 2.70 180.0 -2. Junmei et al, 1999
Q1-DJ-Q2-D4 1 1.40 180.0 1. Junmei et al, 1999
J3-D4-DJ-J3 1 1.70 180.0 -1. Junmei et al,1999
J3-D4-DJ-J3 1 2.00 180.0 2. Junmei et al,1999
DJ-J3-D4-DJ 1 0.85 180.0 -2. Junmei et al,1999
DJ-J3-D4-DJ 1 0.80 0.0 1. Junmei et al,1999
D4-T2-T2-D4 1 3.50 0.0 -2. JDJ,7,(1986),230
D4-T2-T2-D4 1 0.60 0.0 3. JDJ,7,(1986),230
D4-Q2-D4-Q2 1 0.10 0.0 -3. Junmei et al, 1999
D4-Q2-D4-Q2 1 0.85 180.0 -2. Junmei et al, 1999
D4-Q2-D4-Q2 1 1.35 180.0 1. Junmei et al, 1999
D4-Q2-D4-J3 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK
D4-Q2-D4-J3 1 0.65 0.0 2. Piotr et al.
D4-D4-Q2-DJ 1 0.383 0.0 -3. Junmei et al, 1999
D4-D4-Q2-DJ 1 0.80 180.0 1. Junmei et al, 1999
D4-D4-Q2-D4 1 0.383 0.0 -3.
D4-D4-Q2-D4 1 0.1 180.0 2.
D4-D4-J4-D4 1 0.30 0.0 -3. Junmei et al, 1999
D4-D4-J4-D4 1 0.48 180.0 2. Junmei et al, 1999
D4-D4-J3-DJ 1 0.50 180.0 -4. phi,psi,parm94
D4-D4-J3-DJ 1 0.15 180.0 -3. phi,psi,parm94
D4-D4-J3-DJ 1 0.53 0.0 1. phi,psi,parm94
D4-D4-DJ-J3 1 0.100 0.0 -4. phi,psi,parm94
D4-D4-DJ-J3 1 0.07 0.0 2. phi,psi,parm94
D4-D4-D4-D4 1 0.18 0.0 -3. Junmei et al, 1999
D4-D4-D4-D4 1 0.25 180.0 -2. Junmei et al, 1999
D4-D4-D4-D4 1 0.20 180.0 1. Junmei et al, 1999
D4-D3-D3-D4 1 6.65 180.0 -2. Junmei et al, 1999
D4-D3-D3-D4 1 1.90 180.0 1. Junmei et al, 1999
D4-D2-D2-A 1 0.00 0.0 1. Junmei et al, 1999
D3-D3-DJ-Q1 1 2.175 180.0 -2. Junmei et al, 1999
D3-D3-DJ-Q1 1 0.30 0.0 3. Junmei et al, 1999
A -Q2-DJ-Q1 1 2.30 180.0 -2. Junmei et al, 1999
A -Q2-DJ-Q1 1 1.90 0.0 1. Junmei et al, 1999
A -Q2-D4-D4 1 0.16 0.0 -3. Junmei et al, 1999
A -Q2-D4-D4 1 0.25 0.0 1. Junmei et al, 1999
A -J3-DJ-Q1 1 2.50 180.0 -2. JDJ,7,(1986),230
A -J3-DJ-Q1 1 2.00 0.0 1. J.C.cistrans-NMA DE
A -D4-DJ-Q1 1 0.08 180.0 3. Junmei et al, 1999
A -D4-DJ-Q1 1 0.80 0.0 -1. Junmei et al, 1999
A -D4-D4-R3 1 0.55 0.0 1. combination of 2
A -D4-D4-R2 1 0.25 0.0 1. combination of 2
A -D4-D4-R1 1 0.19 0.0 1. combination of 2
A -D4-D4-Q2 1 0.25 0.0 1. combination of 4
A -D4-D4-D4 1 0.16 0.0 3. Junmei et al, 1999
A -D4-D4-A 1 0.15 0.0 3. Junmei et al, 1999
A -D4-D3-D3 1 0.38 180.0 -3. Junmei et al, 1999
A -D4-D3-D3 1 1.15 0.0 1. Junmei et al, 1999
A -T2-T2-D4 1 3.50 0.0 -2. WLD from D4-T2-T2-D4
A -T2-T2-D4 1 0.60 0.0 3. WLD from D4-T2-T2-D4
X -C -J3-X 4 10.00 180.0 2. WLD from X -C -N -X
X -DJ-N -X 4 10.00 180.0 2. WLD from X -C -N -X
X -DJ-DJ-Q1 4 0.00 180.0 2. WLD on benzamide
D4-T2-S -CT 1 3.50 0.0 -2. WLD from CT-S-S-CT
D4-T2-S -CT 1 0.60 0.0 3. WLD from CT-S-S-CT
N -D4-DJ-J3 1 2.000 180.000 2. WLD from N-CT-C -N
DJ-CT-C -N 1 2.000 180.000 2. WLD from N-CT-C -N
C -J3-D4-DJ 1 0.850 180.000 -2. WLD from C-N -CT-C
C -J3-D4-DJ 1 0.800 0.000 1. WLD from C-N -CT-C
DJ-N -CT-C 1 0.850 180.000 -2. WLD from C-N -CT-C
DJ-N -CT-C 1 0.800 0.000 1. WLD from C-N -CT-C
D4-D4-J3-C 1 0.50 180.0 -4. WLD from CT-CT-N -C
D4-D4-J3-C 1 0.15 180.0 -3. WLD from CT-CT-N -C
D4-D4-J3-C 1 0.53 0.0 1. WLD from CT-CT-N -C
CT-CT-N -DJ 1 0.50 180.0 -4. WLD from CT-CT-N -C
CT-CT-N -DJ 1 0.15 180.0 -3. WLD from CT-CT-N -C
CT-CT-N -DJ 1 0.53 0.0 1. WLD from CT-CT-N -C
D4-D4-DJ-N 1 0.100 0.0 -4. WLD from CT-CT-C -N
D4-D4-DJ-N 1 0.07 0.0 2. WLD from CT-CT-C -N
CT-CT-C -J3 1 0.100 0.0 -4. WLD from CT-CT-C -N
CT-CT-C -J3 1 0.07 0.0 2. WLD from CT-CT-C -N
H -N -DJ-Q1 1 2.50 180.0 -2. WLD from H -N -C -O
H -N -DJ-Q1 1 2.00 0.0 1. WLD from H -N -C -O
A -J3-C -O 1 2.50 180.0 -2. WLD from H -N -C -O
A -J3-C -O 1 2.00 0.0 1. WLD from H -N -C -O
X -X -C -O 10.5 180. 2. JCC,7,(1986),230
X -O2-C -O2 10.5 180. 2. JCC,7,(1986),230
X -X -N -H 1.0 180. 2. JCC,7,(1986),230
X -X -N2-H 1.0 180. 2. JCC,7,(1986),230
X -X -NA-H 1.0 180. 2. JCC,7,(1986),230
X -N2-CA-N2 10.5 180. 2. JCC,7,(1986),230
X -CT-N -CT 1.0 180. 2. JCC,7,(1986),230
X -X -CA-HA 1.1 180. 2. bsd.on C6H6 nmodes
X -X -CW-H4 1.1 180. 2.
X -X -CR-H5 1.1 180. 2.
X -X -CV-H4 1.1 180. 2.
X -X -CQ-H5 1.1 180. 2.
X -X -CK-H5 1.1 180. 2.
X -X -CM-H4 1.1 180. 2.
X -X -CM-HA 1.1 180. 2.
X -X -CA-H4 1.1 180. 2. bsd.on C6H6 nmodes
X -X -CA-H5 1.1 180. 2. bsd.on C6H6 nmodes
CK-CB-N*-CT 1.0 180. 2.
CM-C -N*-CT 1.0 180. 2. dac guess, 9/94
CM-C -CM-CT 1.1 180. 2.
CT-O -C -OH 10.5 180. 2.
NA-CV-CC-CT 1.1 180. 2.
NB-CW-CC-CT 1.1 180. 2.
NA-CW-CC-CT 1.1 180. 2.
CW-CB-C*-CT 1.1 180. 2.
CA-CA-CA-CT 1.1 180. 2.
C -CM-CM-CT 1.1 180. 2. dac guess, 9/94
NC-CM-CA-N2 1.1 180. 2. dac guess, 9/94
CB-NC-CA-N2 1.1 180. 2. dac, 10/94
NA-NC-CA-N2 1.1 180. 2. dac, 10/94
CA-CA-C -OH 1.1 180. 2. (not used in tyr!)
CA-CA-CA-OH 1.1 180. 2. in tyr
H5-O -C -OH 1.1 180. 2. Junmei et al.1999
H5-O -C -OS 1.1 180. 2.
CM-CT-CM-HA 1.1 180. 2. Junmei et al.1999
CA-CA-CA-Br 1.1 180. 2. Junmei et al.1999
CM-H4-C -O 1.1 180. 2. Junmei et al.1999
C -CT-N -H 1.1 180. 2. Junmei et al.1999
C -CT-N -O 1.1 180. 2. Junmei et al.1999
X -X -DJ-JA 10.5 180. 2. WLD from X -X -DJ-Q1
X -X -DJ-QN 10.5 180. 2. WLD from X -X -DJ-Q1
HW OW 0000. 0000. 4. flag for fast water
N NA N2 N* NC NB N3 NT NP NO NY
C C* CA CB CC CN CM CK CQ CW CV CR CA CX CY CD CY CZ
MOD4 RE
H 0.6000 0.0157 !Ferguson base pair geom.
HO 0.0000 0.0000 OPLS Jorgensen, JACS,110,(1988),1657
HS 0.6000 0.0157 W. Cornell CH3SH --> CH3OH FEP
HC 1.4870 0.0157 OPLS
H1 1.3870 0.0157 Veenstra et al JCC,8,(1992),963
H2 1.2870 0.0157 Veenstra et al JCC,8,(1992),963
H3 1.1870 0.0157 Veenstra et al JCC,8,(1992),963
HP 1.1000 0.0157 Veenstra et al JCC,8,(1992),963
HA 1.4590 0.0150 Spellmeyer
H4 1.4090 0.0150 Spellmeyer, one electrowithdr. neighbor
H5 1.3590 0.0150 Spellmeyer, two electrowithdr. neighbor
HW 0.0000 0.0000 TIP3P water model
HZ 1.4590 0.0150 H bonded to sp C (Howard et al JCC 16)
O 1.6612 0.2100 OPLS
O2 1.6612 0.2100 OPLS
OW 1.7683 0.1520 TIP3P water model
OH 1.7210 0.2104 OPLS
OS 1.6837 0.1700 OPLS ether
CD 1.9080 0.0860 sp2 atom in the middle of C=CD-CD=C
CT 1.9080 0.1094 Spellmeyer
CA 1.9080 0.0860 Spellmeyer
CM 1.9080 0.0860 Spellmeyer
CY 1.9080 0.0860 sp C in nitrile
CZ 1.9080 0.0860 cp C
C 1.9080 0.0860 OPLS
N 1.8240 0.1700 OPLS
NY 1.8240 0.1700 N in nitrile
S 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
SH 2.0000 0.2500 W. Cornell CH3SH and CH3SCH3 FEP's
SO 2.0000 0.2500 RSM
P 2.1000 0.2000 JCC,7,(1986),230;
IM 2.47 0.1 Cl- Smith & Dang, JCP 1994,100:5,3757
Li 1.1370 0.0183 Li+ Aqvist JPC 1990,94,8021. (adapted)
IP 1.8680 0.00277 Na+ Aqvist JPC 1990,94,8021. (adapted)
Na 1.8680 0.00277 Na+ Aqvist JPC 1990,94,8021. (adapted)
K 2.6580 0.000328 K+ Aqvist JPC 1990,94,8021. (adapted)
Rb 2.9560 0.00017 Rb+ Aqvist JPC 1990,94,8021. (adapted)
Cs 3.3950 0.0000806 Cs+ Aqvist JPC 1990,94,8021. (adapted)
MG 0.7926 0.8947 Mg2+ Aqvist JPC 1990,94,8021.(adapted)
C0 1.7131 0.459789 Ca2+ Aqvist JPC 1990,94,8021.(adapted)
Zn 1.10 0.0125 Zn2+, Merz,PAK, JACS,113,8262,(1991)
F 1.75 0.061 Gough et al. JCC 13,(1992),963.
Cl 1.948 0.265 Fox, JPCB,102,8070,(98),flex.mdl CHCl3
Br 2.22 0.320 Junmei(?)
I 2.35 0.40 JCC,7,(1986),230;
IB 5.0 0.1 solvated ion for vacuum approximation
LP 0.00 0.0000 lone pair
A 1.3870 0.0157 A Venstra et al JCC,8,(1992),963
QN 1.6612 0.2100 O OPLS
QA 1.6612 0.2100 O OPLS
Q2 1.6612 0.2100 O OPLS
Q1 1.6612 0.2100 O2 OPLS
D4 1.9080 0.1094 Spellmeyer
D3 1.9080 0.0860 Spellmeyer
DA 1.9080 0.0860 Spellmeyer
DJ 1.9080 0.0860 Spellmeyer
D2 1.9080 0.0860 cp C
J1 1.8240 0.1700 OPLS
J2 1.8240 0.1700 OPLS
J3 1.8240 0.1700 OPLS
J4 1.8240 0.1700 OPLS
JJ 1.8240 0.1700 OPLS
JA 1.8240 0.1700 OPLS
JN 1.8240 0.1700 OPLS
R1 1.75 0.061 F Gough et al. JCC 13,(1992),963.
R2 1.948 0.265 Cl Fox, JPCB,102,8070,(98),flex.mdl CHCl3
R3 2.22 0.320 Br Junmei(?)
R4 2.35 0.40 I JCC,7,(1986),230;
T4 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's
TA 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's
T2 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's
T1 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's
END
TINKER BR 35 1
TINKER Br 35 1
TINKER C 6 3
TINKER CA 6 3
TINKER CB 6 3
TINKER CC 6 3
TINKER CD 6 3
TINKER CF 6 3
TINKER CK 6 3
TINKER CM 6 3
TINKER CN 6 3
TINKER CQ 6 3
TINKER CR 6 3
TINKER CT 6 4
TINKER CV 6 3
TINKER CW 6 3
TINKER CY 6 2
TINKER CX 6 2
TINKER CZ 6 2
TINKER C5 6 3
TINKER C* 6 3
TINKER C0 20 3
TINKER Cl 17 1
TINKER F 9 1
TINKER H 1 1
TINKER H1 1 1
TINKER H2 1 1
TINKER H3 1 1
TINKER H4 1 1
TINKER H5 1 1
TINKER HC 1 1
TINKER HA 1 1
TINKER HO 1 1
TINKER HP 1 1
TINKER HS 1 1
TINKER HW 1 2
TINKER HZ 1 1
TINKER I 53 1
TINKER IM 17 0
TINKER MG 12 0
TINKER Na 11 0
TINKER IP 11 0
TINKER N 7 3
TINKER N* 7 2
TINKER N2 7 3
TINKER N3 7 4
TINKER NA 7 3
TINKER NB 7 2
TINKER NC 7 2
TINKER NT 7 3
TINKER NX 7 2
TINKER NZ 7 3
TINKER NY 7 1
TINKER O 8 1
TINKER O2 8 1
TINKER OW 8 2
TINKER OH 8 2
TINKER OS 8 2
TINKER OM 8 1
TINKER OZ 8 1
TINKER P 15 4
TINKER S 16 2
TINKER SO 16 4
TINKER SH 16 2
TINKER CU 29 0
TINKER FE 26 0
TINKER Li 3 0
TINKER K 19 0
TINKER Rb 37 0
TINKER Cs 55 0
TINKER Ca 20 0
TINKER X 6 1
TINKER Z0 30 0
TINKER Z4 30 4
TINKER Z5 30 5
TINKER Zn 30 0
TINKER LP 0 1
TINKER A 1 1
TINKER D4 6 4
TINKER D3 6 3
TINKER DA 6 3
TINKER DJ 6 3
TINKER D2 6 2
TINKER R1 9 1
TINKER R2 17 1
TINKER R3 35 1
TINKER R4 53 1
TINKER J4 7 4
TINKER J3 7 3
TINKER JA 7 2
TINKER JN 7 2
TINKER J1 7 1
TINKER QA 8 3
TINKER Q2 8 2
TINKER Q1 8 1
TINKER QN 8 1
TINKER T4 16 4
TINKER TA 16 2
TINKER T2 16 2
TINKER T1 16 1
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