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CSFF: Chemical Python Simplified Force Field by Warren L. DeLano
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
A J1 J2 J3 J4 JN Q1 Q2 QN
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
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
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 -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
X -X -J3-DA 1.0 180. 2. RSM, estimated
X -X -J3-D4 10.5 180. 2. RSM, korig = 1.0
X -X -J3-A 1.0 180. 2. JDJ,7,(1986),230
X -X -DJ-Q1 10.5 180. 2. JDJ,7,(1986),230
X -X -DA-TA 1.1 180. 2. RSM, estimated
X -X -DA-JA 1.1 180. 2. RSM, estimated
X -X -DA-J3 1.1 180. 2. RSM, estimated
X -X -DA-D4 1.1 180. 2. RSM, estimated
X -X -DA-D2 1.1 180. 2. RSM, estimated
X -X -DA-A 1.1 180. 2. bsd.on C6H6 nmodes
X -X -D3-A 1.1 180. 2.
X -QN-DJ-QN 10.5 180. 2. JDJ,7,(1986),230
X -J3-DA-J3 10.5 180. 2. JDJ,7,(1986),230
X -D4-J3-D4 1.0 180. 2. JDJ,7,(1986),230
JA-DA-DJ-D4 1.1 180. 2.
JA-D3-DA-J3 1.1 180. 2. dac guess, 9/94
J3-JA-DA-J3 1.1 180. 2. dac, 10/94
J3-DA-DJ-D4 1.1 180. 2.
DJ-JA-DA-J3 1.1 180. 2. dac, 10/94
DJ-D4-J3-Q1 1.1 180. 2. Junmei et al.1999
DJ-D4-J3-A 1.1 180. 2. Junmei et al.1999
DJ-D3-D3-D4 1.1 180. 2. dac guess, 9/94
DA-DJ-J3-D4 1.0 180. 2.
DA-DJ-DA-D4 1.1 180. 2.
DA-DA-DJ-Q2 1.1 180. 2. (not used in tyr!)
DA-DA-DA-R3 1.1 180. 2. Junmei et al.1999
DA-DA-DA-Q2 1.1 180. 2. in tyr
DA-DA-DA-D4 1.1 180. 2.
D4-Q1-DJ-Q2 10.5 180. 2.
D3-DJ-J3-D4 1.0 180. 2. dac guess, 9/94
D3-DJ-D3-D4 1.1 180. 2.
D3-D4-D3-A 1.1 180. 2. Junmei et al.1999
D3-A -DJ-Q1 1.1 180. 2. Junmei et al.1999
A -Q1-DJ-Q2 1.1 180. 2. Junmei et al.1999
A Q2 0000. 0000. 4. flag for fast water
J1 J1 J2 J3 J4
D2 D2 D3 D4
MOD4 RE
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
# hydrogen
TINKER A 1 1
# carbon
TINKER D4 6 4
TINKER D3 6 3
TINKER DA 6 3
TINKER DJ 6 3
TINKER D2 6 2
# fluorine
TINKER R1 9 1
# chloride
TINKER R2 17 1
# bromine
TINKER R3 35 1
# iodine
TINKER R4 53 1
# nitrogen
TINKER J4 7 4
TINKER J3 7 3
TINKER JA 7 2
TINKER JN 7 2
TINKER J1 7 1
# oxygen
TINKER QA 8 3
TINKER Q2 8 2
TINKER Q1 8 1
TINKER QN 8 1
# sulfer
TINKER T4 16 4
TINKER TA 16 2
TINKER T2 16 2
TINKER T1 16 1