1CSFF: Chemical Python Simplified Force Field by Warren L. DeLano 2A 1.008 0.161 H bonded to nitrogen atoms 3D2 12.01 0.360 nitrile C (Howard et al.JDJ,16,243,1995) 4D3 12.01 0.360 sp2 C atom in the middle of: C=D3-D3=C 5D4 12.01 0.878 sp3 aliphatic C 6DA 12.01 0.360 sp2 C pure aromatic (benzene) 7DJ 12.01 0.616 ! sp2 C carbonyl group 8J1 14.01 0.530 nitrile N (Howard et al.JDJ,16,243,1995) 9J3 14.01 0.530 sp2 N in 5 memb.ring w/H atom (HIS) 10J4 14.01 0.530 sp3 N for charged amino groups (Lys, etc) 11JA 14.01 0.530 sp2 nitrogen in amide groups 12JN 14.01 0.530 sp2 negatively charge 13Q1 16.00 0.434 carbonyl group oxygen 14Q2 16.00 0.465 oxygen in TIP3P water 15QN 16.00 0.434 carboxyl and phosphate group oxygen 16R1 19.00 0.320 fluorine 17R2 35.45 1.910 chlorine (Applequist) 18R3 79.90 2.880 bromine (Applequist) 19R4 126.9 4.690 iodine (Applequist) 20T2 32.06 2.900 S in disulfide linkage,pol:JPC,102,2399,98 21T4 32.06 2.900 S in sulfate, sulfonamide (WLD) 22TA 32.06 2.900 sulphur in benzothiazole ring 23QA 16.00 0.434 delocalized, cationic oxygen 24T1 32.06 2.900 Thiocarbonyl 25 26A J1 J2 J3 J4 JN Q1 Q2 QN 27A -A 553.0 1.5136 TIP3P water 28A -D2 400.0 1.056 Howard et al JDJ,16,243,1995 29A -D3 367.0 1.080 combination of 4 30A -D4 340.0 1.090 combination of 5 31A -DA 367.0 1.079 combination of 10 32A -DJ 367.0 1.080 combination of 2 33A -J3 434.0 1.010 combination of 4 34A -J4 434.0 1.010 combination of 2 35A -Q2 553.0 0.959 combination of 3 36A -T2 274.0 1.336 JDJ,7,(1986),230; D2S 37D2-D2 534.5 1.197 combination of 2 38D2-D4 372.3 1.464 combination of 3 39D2-DA 448.5 1.433 combination of 2 40D2-J1 600.0 1.150 Howard et al JDJ,16,243,1995 41D3-D3 522.3 1.367 combination of 3 42D3-D4 317.0 1.510 combination of 2 43D3-DA 427.0 1.433 JDJ,7,(1986),230; D2T 44D3-DJ 410.0 1.444 JDJ,7,(1986),230; THY,URA 45D3-J3 448.0 1.365 JDJ,7,(1986),230; D2T,THY,URA 46D3-Q2 480.0 1.240 Junmei et al, 1999 47D4-D4 310.0 1.526 JDJ,7,(1986),230; AA, SUGARS 48D4-DA 317.0 1.497 combination of 6 49D4-DJ 317.0 1.513 combination of 2 50D4-J3 337.0 1.466 combination of 4 51D4-J4 367.0 1.471 combination of 2 52D4-P 230.0 1.825 RSM, based on Xray analysis 53D4-Q2 320.0 1.410 combination of 2 54D4-R1 367.0 1.380 JDJ,13,(1992),963;DA4; R0=1.332 FOR CHF3 55D4-R2 232.0 1.766 6-31g* opt 56D4-R3 159.0 1.944 Junmei et al,99 57D4-R4 148.0 2.166 Junmei et al,99 58D4-T2 232.0 1.810 combination of 2 59DA-DA 502.8 1.381 combination of 5 60DA-DJ 470.8 1.403 combination of 6 61DA-J3 436.8 1.376 combination of 9 62DA-JA 459.8 1.348 combination of 8 63DA-Q2 428.8 1.370 combination of 4 64DA-R1 386.0 1.359 Junmei et al,99 65DA-R2 310.0 1.724 combination of 2 66DA-R3 172.0 1.890 Junmei et al,99 67DA-R4 171.0 2.075 Junmei et al,99 68DA-T2 367.0 1.715 combination of 2 69DA-T4 427.0 1.761 RSM, based on Xray analysis 70DA-TA 327.0 1.740 combination of 2 71DJ-DJ 440.0 1.434 combination of 6 72DJ-J3 442.7 1.369 combination of 7 73DJ-JA 434.0 1.381 combination of 5 74DJ-Q1 570.0 1.229 combination of 2 75DJ-Q2 429.6 1.355 combination of 5 76DJ-QN 656.0 1.250 JDJ,7,(1986),230; GLU,ASP 77J4-T4 230.0 1.615 RSM, based on Xray analysis 78Q1-T4 525.0 1.430 RSM, based on Xray analysis, WLD QN->O 79QN-T4 525.0 1.430 RSM, based on Xray analysis 80T2-T2 166.0 2.038 JDJ,7,(1986),230; D2X (SCHERAGA) 81A -QN 434.0 1.010 INCORRECT HYDROGEN 82A -JN 434.0 1.010 INCORRECT HYDROGEN 83A -JA 434.0 1.010 WLD from A -J3 84D2-DJ 428.0 1.425 WLD from CA-D2 85D2-D3 450.0 1.331 WLD gross estimate 86D2-Q2 480.0 1.240 WLD from D3-Q2 87D2-J3 428.0 1.425 WLD from CA-D2 88D2-JA 428.0 1.425 WLD from CA-D2 89D2-T2 375.0 1.750 WLD gross estimate 90D2-R1 386.0 1.359 WLD from DA-R1 91D2-R2 310.0 1.724 WLD from DJ-R2 92D2-R3 172.0 1.890 WLD from DJ-R3 93D2-R4 171.0 2.075 WLD from DJ-R4 94D3-J1 450.0 1.300 WLD gross estimate 95D3-JA 448.0 1.365 WLD from D3-J3 96D3-Q1 570.0 1.229 WLD from DJ-Q1 97D3-R1 386.0 1.359 WLD from DA-R1 98D3-R2 310.0 1.724 WLD from DJ-R2 99D3-R3 172.0 1.890 WLD from DJ-R3 100D3-R4 171.0 2.075 WLD from DJ-R4 101D3-T2 367.0 1.715 WLD from DA-T2 102D3-TA 367.0 1.715 WLD from DA-T2 103D3-T4 427.0 1.761 WLD from DA-T4 104D4-JA 337.0 1.463 WLD from CT-N2 105D4-TA 232.0 1.810 WLD from D4-T2 106D4-T4 232.0 1.810 WLD from D4-T2 107DA-QA 400.0 1.292 WLD, gross estimate 108DJ-QA 400.0 1.292 WLD, gross estimate 109DJ-T1 500.0 1.629 WLD gross estimate 110DJ-R1 386.0 1.359 WLD from DA-R1 111DJ-R2 310.0 1.724 WLD from DJ-R2 112DJ-R3 172.0 1.890 WLD from DJ-R3 113DJ-R4 171.0 2.075 WLD from DJ-R4 114DJ-T4 427.0 1.761 WLD from DA-T4 115DJ-J4 448.0 1.365 WLD from D3-J3 116DJ-JN 448.0 1.365 WLD from D3-J3 117DJ-T2 367.0 1.715 WLD from DA-T2 118DJ-TA 327.0 1.740 WLD from DA-TA 119J3-JA 453.7 1.360 WLD gross estimate 120J3-J3 453.7 1.360 WLD gross estimate 121J3-J4 453.7 1.430 WLD gross estimate 122J3-JN 453.7 1.360 WLD gross estimate 123J3-Q2 453.7 1.400 WLD gross estimate 124J3-R2 310.0 1.650 WLD gross estimate 125J3-T4 327.0 1.740 WLD from DA-TA 126J3-TA 327.0 1.740 WLD from DA-TA 127JA-JA 453.7 1.360 WLD gross estimate 128JA-J1 448.0 1.365 WLD gross estimate (azide hack) 129JA-Q1 500.0 1.300 WLD gross estimate 130JA-QN 500.0 1.300 WLD gross estimate 131JA-Q2 453.7 1.370 WLD gross estimate 132JA-T2 427.0 1.680 WLD gross estimate 133JA-TA 427.0 1.600 WLD gross estimate 134JA-T4 427.0 1.680 WLD gross estimate 135J3-T2 230.0 1.615 WLD from J4-T4 136J3-QN 500.0 1.250 WLD gross estimate 137J4-QN 500.0 1.250 WLD gross estimate 138J4-R2 310.0 1.700 WLD gross estimate 139JN-T4 230.0 1.615 WLD from J4-T4 140R2-T2 310.0 2.100 WLD gross estimate 141Q2-Q2 453.7 1.370 WLD gross estimate 142Q2-T4 525.0 1.500 WLD gross estimate 143TA-TA 166.0 2.038 WLD from T2-T2 144TA-T4 166.0 2.038 WLD from T2-T2 145T2-T4 166.0 2.038 WLD from T2-T2 146 147A -A -Q2 0. 127.74 (found in crystallographic water with 3 bonds) 148A -D2-D2 50.0 180.00 Junmei et al, 1999 149A -D3-A 35.0 119.50 combination of 2 150A -D3-D3 50.0 119.88 combination of 5 151A -D3-D4 50.0 120.00 Junmei et al, 1999 152A -D3-DA 50.0 123.30 combination of 2 153A -D3-DJ 50.0 119.70 combination of 2 154A -D3-J3 50.0 119.10 155A -D3-Q2 50.0 113.00 Junmei et al, 1999 156A -D4-A 35.0 109.50 combination of 4 157A -D4-D2 46.2 109.88 combination of 4 158A -D4-D3 50.0 109.50 combination of 3 159A -D4-D4 50.0 109.50 combination of 4 160A -D4-DA 48.5 109.50 combination of 10 161A -D4-DJ 50.0 109.50 combination of 5 162A -D4-J3 50.0 109.50 combination of 5 163A -D4-J4 50.0 109.50 combination of 4 164A -D4-P 35.0 109.50 RSM, estimated 165A -D4-Q2 46.2 109.50 combination of 4 166A -D4-R1 50.0 109.50 combination of 2 167A -D4-R2 50.0 108.50 (6-31g* opt value) 168A -D4-R3 50.0 106.50 Junmei et al 99 169A -D4-T2 50.0 109.50 combination of 2 170A -DA-DA 41.4 122.72 combination of 7 171A -DA-DJ 46.2 120.95 combination of 8 172A -DA-J3 46.2 120.76 combination of 4 173A -DA-JA 45.0 120.15 combination of 6 174A -DA-T2 35.0 122.60 RSM, from xray data 175A -DJ-D3 50.0 115.00 Junmei et al, 1999 176A -DJ-D4 50.0 115.00 Junmei et al, 1999 177A -DJ-DA 50.0 120.00 WLD from (A -DJ-C) 178A -DJ-DJ 50.0 120.00 Junmei et al, 1999 179A -DJ-J3 50.0 120.00 Junmei et al, 1999 180A -DJ-Q1 50.0 119.50 combination of 2 181A -DJ-Q2 50.0 111.33 combination of 3 182A -J3-A 35.0 120.00 combination of 2 183A -J3-D3 50.0 121.20 for unmethylated n.a. bases,chngd bsd NMA nmodes 184A -J3-D4 50.0 118.22 combination of 2 185A -J3-DA 45.0 120.49 combination of 7 186A -J3-DJ 47.9 120.70 combination of 7 187A -J4-A 35.0 109.50 combination of 2 188A -J4-D4 50.0 109.50 combination of 2 189A -J4-T4 30.0 115.43 combination of 2 190A -Q2-A 100. 104.52 TIP3P water 191A -Q2-D4 55.0 108.50 192A -Q2-DA 50.0 113.00 replacement in tyr 193A -Q2-DJ 50.0 113.00 (not used in tyr anymore) 194A -T2-A 35.0 92.07 AA cys 195A -T2-D4 43.0 96.00 changed from 44.0 based on methanethiol nmodes 196D2-D2-D4 75.0 180.00 combination of 2 197D2-D2-DA 70.0 180.00 combination of 2 198D2-D4-D4 58.7 109.83 combination of 3 199D2-D4-DA 40.0 111.00 RSM, based on CSD analysis 200D2-D4-Q2 50.0 110.00 combination of 4 201D2-DA-DA 70.0 126.55 combination of 2 202D2-DA-Q2 70.0 113.70 RSM, based on Xray analysis 203D3-D3-D3 63.0 120.00 Junmei et al, 1999 204D3-D3-D4 70.0 119.90 combination of 3 205D3-D3-DA 63.0 117.00 changed from 85.0 bsd on C6H6 nmodes; J3 cyt 206D3-D3-DJ 63.0 120.70 changed from 85.0 bsd on C6H6 nmodes; J3 thy 207D3-D3-J3 70.0 121.20 208D3-D3-Q2 80.0 125.00 Junmei et al, 1999 209D3-D4-D4 63.0 111.00 Junmei et al, 1999 (last change: Mar24,99) 210D3-D4-Q2 50.0 109.50 Junmei et al, 1999 211D3-DA-J3 70.0 120.10 212D3-DA-JA 70.0 121.50 213D3-DJ-J3 70.0 114.10 214D3-DJ-Q1 80.0 125.30 215D3-J3-D4 70.0 121.20 216D3-J3-DJ 70.0 121.60 217D3-Q2-D4 60.0 117.00 Junmei et al, 1999 218D4-D2-J1 80.0 180.00 Junmei et al, 1999 219D4-D3-DJ 70.0 119.70 220D4-D4-D4 40.0 109.50 221D4-D4-DA 60.8 113.30 combination of 6 222D4-D4-DJ 63.0 112.10 combination of 2 223D4-D4-J3 72.5 110.02 combination of 4 224D4-D4-J4 80.0 111.20 combination of 2 225D4-D4-P 50.0 109.50 RSM, estimated 226D4-D4-Q2 50.0 109.50 combination of 2 227D4-D4-R1 50.0 109.00 228D4-D4-R2 50.0 108.50 (6-31g* opt value) 229D4-D4-R3 50.0 108.00 Junmei et al 99 230D4-D4-R4 50.0 106.00 Junmei et al,99 231D4-D4-T2 50.0 111.65 combination of 2 232D4-DA-DA 70.0 127.68 combination of 4 233D4-DA-DJ 66.5 124.30 combination of 2 234D4-DA-J3 70.0 120.00 RSM, based on DJ-DA-J3 235D4-DA-JA 70.0 121.40 combination of 3 236D4-DA-Q2 70.0 115.07 combination of 3 237D4-DA-TA 70.0 120.30 RSM, estimated from xray data 238D4-DJ-D4 63.0 117.00 Junmei et al, 1999 239D4-DJ-DA 70.0 120.00 combination of 3 240D4-DJ-J3 70.0 118.30 combination of 2 241D4-DJ-JA 70.0 120.00 AA his 242D4-DJ-Q1 75.0 123.45 combination of 2 243D4-DJ-Q2 80.0 112.50 combination of 2 244D4-DJ-QN 70.0 117.00 245D4-J3-D4 63.3 116.53 combination of 3 246D4-J3-DA 65.0 123.97 combination of 4 247D4-J3-DJ 66.0 121.06 combination of 5 248D4-J4-D4 50.0 109.50 combination of 2 249D4-J4-T4 50.0 121.20 combination of 2 250D4-P -Q2 100.0 104.80 RSM, from CSD analysis 251D4-P -QN 100.0 108.00 RSM, from CSD analysis 252D4-Q2-D4 60.0 109.50 253D4-Q2-DJ 57.5 118.22 combination of 2 254D4-T2-D4 62.0 98.90 AA met 255D4-T2-T2 68.0 103.70 AA cyx (SCHERAGA JPC 79,1428) 256DA-D4-DA 50.0 109.50 RSM, assumed 257DA-D4-J3 71.5 109.90 combination of 2 258DA-D4-J4 80.0 111.20 WLD from DJ-D4-J4 259DA-D4-Q2 58.7 109.90 combination of 3 260DA-D4-R1 50.0 111.75 combination of 2 261DA-D4-R2 50.0 113.50 WLD guess 262DA-D4-R3 50.0 113.00 WLD guess 263DA-D4-T2 50.0 109.30 RSM, from xray 264DA-DA-DA 64.8 116.78 combination of 4 265DA-DA-DJ 63.0 116.60 combination of 4 266DA-DA-J3 68.8 118.12 combination of 6 267DA-DA-JA 70.0 117.50 combination of 2 268DA-DA-Q2 70.0 113.91 combination of 3 269DA-DA-R1 70.0 121.00 Junmei et al,99 270DA-DA-R2 70.0 119.40 combination of 2 271DA-DA-R3 70.0 118.80 Junmei et al,99 272DA-DA-R4 70.0 118.80 Junmei et al,99 273DA-DA-T4 70.0 120.00 combination of 2 274DA-DA-TA 70.0 109.20 RSM, based on Xray analysis 275DA-DJ-DA 63.0 127.45 combination of 2 276DA-DJ-DJ 63.0 117.95 combination of 6 277DA-DJ-J3 71.7 122.13 combination of 6 278DA-DJ-JA 70.0 127.80 combination of 3 279DA-DJ-Q1 75.0 120.00 combination of 2 280DA-DJ-Q2 70.0 122.50 combination of 4 281DA-DJ-QN 70.0 120.00 WLD from DA-DJ-Q2 282DA-J3-DA 63.3 122.80 combination of 3 283DA-J3-DJ 70.0 118.33 combination of 7 284DA-JA-DA 70.0 114.24 combination of 5 285DA-JA-DJ 70.0 111.65 combination of 6 286DA-Q2-DA 70.0 106.30 RSM, estimated from xray analysis 287DA-Q2-DJ 70.0 104.66 combination of 3 288DA-T2-DA 80.0 90.10 RSM, from xray 289DA-T4-J4 62.0 107.10 combination of 2 290DA-T4-Q1 100.0 107.80 RSM, estimated from xray data, WLD QN->O 291DA-T4-QN 100.0 107.80 combination of 2 292DA-TA-DA 62.0 89.30 RSM, estimated from xray data 293DJ-D4-J3 63.0 105.85 combination of 2 294DJ-D4-J4 80.0 111.20 AA amino terminal residues 295DJ-D4-Q2 61.0 109.70 combination of 3 296DJ-DA-DJ 63.0 120.00 RSM, estimated 297DJ-DA-J3 70.0 121.75 combination of 2 298DJ-DA-JA 70.0 115.37 combination of 3 299DJ-DA-T2 70.0 110.20 RSM, from xray data 300DJ-DJ-DJ 63.0 119.20 changed from 85.0 bsd on C6H6 nmodes; J3 gua 301DJ-DJ-J3 70.0 106.57 combination of 4 302DJ-DJ-JA 70.0 118.90 combination of 4 303DJ-DJ-Q1 80.0 124.40 combination of 2 304DJ-DJ-Q2 73.3 112.95 combination of 3 305DJ-J3-DJ 70.0 123.20 combination of 2 306DJ-Q2-DJ 55.0 120.40 RSM, estimated 307J3-D4-J3 50.0 109.50 RSM, estimated 308J3-D4-Q2 65.0 109.60 combination of 2 309J3-D4-T2 50.0 114.70 WLD from D4-D4-S 310J3-DA-J3 70.0 118.67 combination of 3 311J3-DA-JA 70.0 120.96 combination of 5 312J3-DA-Q2 70.0 116.40 RSM, estimated 313J3-DA-T2 70.0 123.20 RSM, estimated 314J3-DJ-J3 70.0 113.13 combination of 3 315J3-DJ-JA 70.0 122.40 combination of 2 316J3-DJ-Q1 77.5 123.10 combination of 4 317J4-T4-J4 100.0 106.80 combination of 3 318J4-T4-Q1 100.0 107.10 RSM, estimated from xray data, WLD QN->O 319J4-T4-QN 100.0 107.10 combination of 2 320JA-DA-JA 70.0 129.10 321JA-DA-Q2 70.0 114.60 RSM, from xray data 322JA-DA-T2 70.0 113.60 RSM, from xray data 323JA-DA-TA 70.0 115.50 RSM, estimated from xray data 324JA-DJ-Q1 80.0 122.50 325Q1-DJ-Q1 80.0 126.00 AA COO- terminal residues 326Q1-DJ-Q2 80.0 122.50 combination of 2 327Q1-T4-Q1 140.0 119.70 RSM, estimated from xray data, WLD QN->O 328Q2-D4-Q2 160.0 101.00 Junmei et al, 1999 329Q2-D4-T2 50.0 111.70 combination of 2 330Q2-DJ-Q2 70.0 117.40 RSM, estimated 331QN-DJ-QN 80.0 126.00 AA GLU (SCH JPC 79,2379) 332QN-T4-QN 140.0 119.70 combination of 2 333R1-D4-R1 77.0 109.10 JDJ,13,(1992),963; 334A -QN-J3 50.0 109.50 INCORRECT HYDROGEN 335A -JN-J3 50.0 109.50 INCORRECT HYDROGEN 336A -D3-D2 50.0 119.10 WLD from A -D3-J3 337A -D3-J1 50.0 119.10 WLD from A -D3-J3 338A -D3-JA 50.0 119.10 WLD from A -D3-J3 339A -D3-R1 50.0 119.10 WLD from A -D3-J3 340A -D3-R2 50.0 119.10 WLD from A -D3-J3 341A -D3-R3 50.0 119.10 WLD from A -D3-J3 342A -D3-R4 50.0 119.10 WLD from A -D3-J3 343A -D3-T2 50.0 119.10 WLD from A -D3-J3 344A -D3-T4 50.0 119.10 WLD from A -D3-J3 345A -D4-JA 50.0 109.50 WLD from A -D4-J3 346A -D4-TA 50.0 109.50 WLD from A -D4-T2 347A -D4-R4 50.0 105.00 WLD gross estimate 348A -DA-Q2 45.0 120.15 WLD from A -DA-JA 349A -DA-D4 50.0 120.00 WLD from A -D3-D4 350A -DA-TA 35.0 122.60 WLD from A -DA-T2 351A -D4-T4 30.0 115.43 WLD from A- J4-T4 352A -DJ-A 50.0 119.10 WLD from A -D3-J3 353A -DJ-JA 50.0 120.00 WLD gross estimate 354A -DJ-T2 50.0 120.00 WLD gross estimate 355A -JA-DA 50.0 121.20 WLD from A -J3-D3 356A -JA-D3 50.0 121.20 WLD from A -J3-D3 357A -J3-D2 46.2 111.00 WLD gross estimate 358A -J3-JA 45.0 120.49 WLD from A -J3-DA 359A -J3-J3 45.0 120.49 WLD from A -J3-DA 360A -J3-J4 50.0 118.22 WLD from A -J3-D4 361A -J3-Q2 45.0 120.49 WLD from A -J3-DA 362A -J3-T2 45.0 120.49 WLD from A -J3-DA 363A -J3-T4 45.0 120.49 WLD from A -J3-DA 364A -J3-TA 45.0 120.49 WLD from A -J3-DA 365A -JA-DJ 47.9 120.70 WLD from A -J3-DJ 366A -JA-JA 47.9 120.70 WLD from A -J3-DJ 367A -JA-T4 47.9 120.70 WLD from A -J3-DJ 368A -J4-DJ 30.0 115.43 WLD from A -J4-T4 369A -J4-J3 30.0 115.43 WLD from A -J4-T4 370A -J4-QN 50.0 109.50 WLD from A -D4-J3 371A -JN-DJ 30.0 115.43 WLD from A -J4-T4 372A -JN-T4 30.0 115.43 WLD from A -J4-T4 373A -Q2-D3 50.0 113.00 WLD from A -Q2-DA 374A -Q2-Q2 50.0 113.00 WLD from A -Q2-DA 375A -T2-DJ 62.0 98.90 WLD from D4-T2-D4 376A -T2-T2 68.0 103.70 WLD from D4-T2-T2 377A -T2-D3 62.0 98.90 WLD from D4-T2-D4 378A -TA-DJ 62.0 98.90 WLD from DJ-T2-DJ 379A -Q2-JA 50.0 113.50 WLD from A -Q2-DJ 380A -Q2-T4 50.0 113.00 WLD from A -Q2-DJ 381A -Q2-J3 50.0 109.50 WLD from A -Q2-DJ 382A -DA-D3 46.2 120.76 WLD from A -DA-J3 383A -T2-D2 43.0 96.00 WLD from A -T2-D4 384D2-D2-D2 70.0 180.00 WLD from DJ-D2-D2 385D2-D2-R1 70.0 180.00 WLD from DJ-D2-D2 386D2-D2-R2 70.0 180.00 WLD from DJ-D2-D2 387D2-D2-R3 70.0 180.00 WLD from DJ-D2-D2 388D2-D2-R4 70.0 180.00 WLD from DJ-D2-D2 389D2-D2-D3 70.0 180.00 WLD from DJ-D2-D2 390D2-D2-DJ 70.0 180.00 WLD from DJ-D2-D2 391D2-D2-Q2 70.0 180.00 WLD from DJ-D2-D2 392D2-D3-D2 63.0 120.00 WLD from D3-D3-D3 393D2-D3-D3 63.0 120.00 WLD from D3-D3-D3 394D2-D3-D4 63.0 120.00 WLD from D3-D3-D3 395D2-D3-J3 63.0 120.00 WLD from D3-D3-D3 396D2-D3-JA 63.0 120.00 WLD from D3-D3-D3 397D2-D4-DJ 40.0 111.00 WLD from D2-D4-DA 398D2-D4-D3 40.0 111.00 WLD from D2-D4-DA 399D2-D4-J3 40.0 111.00 WLD from D2-D4-DA 400D2-D4-JA 40.0 111.00 WLD from D2-D4-DA 401D2-D4-T2 80.0 111.20 WLD from DJ-J4-T4 402D2-D4-TA 80.0 111.20 WLD from DJ-J4-T4 403D2-D4-T4 80.0 111.20 WLD from DJ-J4-T4 404D2-DJ-D3 70.0 126.55 WLD from D2-DA-DA 405D2-DJ-D4 70.0 126.55 WLD from D2-DA-DA 406D2-DJ-DA 70.0 126.55 WLD from D2-DA-DA 407D2-DJ-DJ 70.0 126.55 WLD from D2-DA-DA 408D2-DJ-JA 70.0 126.55 WLD from D2-DA-DA 409D2-DJ-J3 70.0 126.55 WLD from D2-DA-DA 410D2-DJ-Q1 80.0 125.30 WLD from D3-DJ-Q1 411D2-DJ-Q2 80.0 125.30 WLD from D3-DJ-Q1 412D2-DJ-QN 80.0 125.30 WLD from D3-DJ-Q1 413D2-DJ-TA 70.0 120.00 WLD from DA-DA-T4 414D2-J3-DJ 70.0 126.55 WLD from D2-DA-DA 415D2-J3-D3 70.0 126.55 WLD from D2-DA-DA 416D2-JA-D3 70.0 126.55 WLD from D2-DA-DA 417D2-JA-DJ 70.0 126.55 WLD from D2-DA-DA 418D2-T2-D4 62.0 96.00 WLD gross estimate 419D2-T2-DJ 80.0 90.10 WLD from DA-T2-DA 420D2-Q2-D4 57.5 118.22 WLD from D4-Q2-DJ 421D3-D2-D3 70.0 180.00 WLD from DJ-D2-D2 422D3-D2-J1 70.0 180.00 WLD from DJ-D2-D2 423D3-JA-J1 70.0 180.00 WLD from DJ-D2-D2 424D3-J1-D2 70.0 180.00 WLD from DJ-D2-D2 425D3-D3-R1 63.0 120.00 WLD from D3-D3-D3 426D3-D3-R2 63.0 120.00 WLD from D3-D3-D3 427D3-D3-R3 63.0 120.00 WLD from D3-D3-D3 428D3-D3-R4 63.0 120.00 WLD from D3-D3-D3 429D3-D3-T2 63.0 120.00 WLD from D3-D3-D3 430D3-D3-TA 63.0 120.00 WLD from D3-D3-D3 431D3-D3-T4 63.0 120.00 WLD from D3-D3-D3 432D3-D3-J1 63.0 120.00 WLD from D3-D3-D3 433D3-D3-JA 63.0 120.00 WLD from D3-D3-D3 434D3-D3-T4 70.0 120.00 WLD from DA-DA-T4 435D3-D4-D3 50.0 109.50 WLD from J3-D4-J3 436D3-D4-DJ 63.0 105.85 WLD from DJ-D4-J3 437D3-D4-J3 50.0 109.50 WLD from J3-D4-J3 438D3-D4-JA 50.0 109.50 WLD from J3-D4-J3 439D3-D4-J4 50.0 109.50 WLD from J3-D4-J3 440D3-D4-R1 50.0 114.00 WLD from D4-D4-DA 441D3-D4-R2 50.0 114.00 WLD from D4-D4-DA 442D3-D4-R3 50.0 114.00 WLD from D4-D4-DA 443D3-D4-R4 50.0 114.00 WLD from D4-D4-DA 444D3-D4-T2 80.0 111.20 WLD from DJ-J4-T4 445D3-D4-TA 80.0 111.20 WLD from DJ-J4-T4 446D3-D4-T4 80.0 111.20 WLD from DJ-J4-T4 447D3-DJ-DJ 63.0 120.70 WLD from D3-D3-DJ 448D3-DJ-Q2 63.0 120.00 WLD gross estimate 449D3-DJ-T2 80.0 125.30 WLD from D3-DJ-Q1 450D3-J3-J3 70.0 120.00 WLD gross estimate 451D3-J3-Q2 70.0 120.00 WLD gross estimate 452D3-JA-Q2 70.0 117.80 WLD from DA-JA-DA 453D3-JA-JA 70.0 117.80 WLD from DA-JA-DA 454D3-JA-J3 70.0 117.80 WLD from DA-JA-DA 455D3-JA-D3 70.0 117.80 WLD from DA-JA-DA 456D3-JA-D4 70.0 117.80 WLD from DA-JA-DA 457D3-JA-DJ 70.0 117.80 WLD from DA-JA-DA 458D3-DA-DJ 68.8 118.12 WLD from DA-DA-J3 459D3-DA-Q2 70.0 113.91 WLD from DA-DA-Q2 460D3-DJ-D4 70.0 119.70 WLD from D4-D3-DJ 461D3-DJ-D3 70.0 114.10 WLD from D3-DJ-J3 462D3-DJ-JA 70.0 114.10 WLD from D3-DJ-J3 463D3-DJ-JN 70.0 114.10 WLD from D3-DJ-J3 464D3-DJ-QN 70.0 120.00 WLD from DA-DJ-Q2 465D3-DJ-T1 70.0 121.00 WLD gross estimate 466D3-DJ-TA 70.0 120.00 WLD from DA-DA-T4 467D3-J3-D3 70.0 121.60 WLD from D3-J3-DJ 468D3-J3-QN 70.0 121.60 WLD from D3-J3-DJ 469D3-JA-T4 70.0 120.00 WLD from DA-DA-TA 470D3-Q2-DJ 57.5 118.22 WLD from D4-Q2-DJ 471D3-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ 472D3-T2-D3 80.0 90.10 WLD from DA-T2-DA 473D3-T2-DJ 80.0 90.10 WLD from DA-T2-DA 474D3-T2-T2 68.0 103.70 WLD from D4-T2-T2 475D3-T2-TA 68.0 103.70 WLD from D4-T2-T2 476D3-T2-T4 68.0 103.70 WLD from D4-T2-T2 477D3-T4-D4 62.0 107.10 WLD from DJ-T4-J4 478D3-T4-J4 62.0 107.10 WLD from DJ-T4-J4 479D3-T4-JA 62.0 107.10 WLD from DJ-T4-J4 480D3-T4-Q1 100.0 107.80 WLD from DA-T4-Q1 481D3-T4-QN 100.0 107.80 WLD from DA-T4-QN 482D3-TA-D3 62.0 98.90 WLD from D4-T2-D4 483D3-TA-D4 62.0 98.90 WLD from D4-T2-D4 484D3-TA-DJ 62.0 98.90 WLD from D4-T2-D4 485D3-TA-TA 68.0 103.70 WLD from D4-T2-T2 486D4-D3-D4 63.0 117.00 WLD from D4-DJ-D4 487D4-D3-Q2 80.0 125.00 WLD from D3-D3-Q2 488D4-D3-R1 80.0 125.00 WLD from D3-D3-Q2 489D4-D3-R2 80.0 125.00 WLD from D3-D3-Q2 490D4-D3-R3 80.0 125.00 WLD from D3-D3-Q2 491D4-D3-R4 80.0 125.00 WLD from D3-D3-Q2 492D4-D3-JA 70.0 119.70 WLD from D4-D3-DJ 493D4-D3-DA 70.0 119.70 WLD from D4-D3-DJ 494D4-D3-J3 70.0 119.70 WLD from D4-D3-DJ 495D4-D3-T2 70.0 119.70 WLD from D4-D3-DJ 496D4-D3-TA 70.0 119.70 WLD from D4-D3-DJ 497D4-D3-T4 70.0 119.70 WLD from D4-D3-DJ 498D4-D4-JA 72.5 110.02 WLD from D4-D4-J3 499D4-D4-T4 50.0 121.20 WLD from D4-J4-T4 500D4-D4-TA 50.0 121.20 WLD from D4-J4-T4 501D4-DA-QA 70.0 117.50 WLD from DA-DA-JA 502D4-DA-D4 70.0 117.50 WLD from DA-DA-JA 503D4-DJ-DJ 70.0 122.50 WLD from D4-DA-DA 504D4-DJ-JN 63.0 117.00 WLD from D4-DJ-D4 505D4-DJ-T2 80.0 125.30 WLD from D3-DJ-Q1 506D4-DJ-R1 70.0 120.00 WLD from D4-DJ-DA 507D4-DJ-R2 70.0 120.00 WLD from D4-DJ-DA 508D4-DJ-R3 70.0 120.00 WLD from D4-DJ-DA 509D4-DJ-R4 70.0 120.00 WLD from D4-DJ-DA 510D4-DJ-T1 70.0 121.00 WLD gross estimate 511D4-DJ-TA 63.0 117.00 WLD from D4-DJ-D4 512D4-J3-JA 65.0 123.97 WLD from D4-J3-DA 513D4-J3-JA 65.0 123.97 WLD from D4-J3-DA 514D4-J3-J3 70.0 120.00 WLD gross estimate 515D4-J3-QN 66.0 121.06 WLD from D4-J3-DJ 516D4-J3-Q2 66.0 121.06 WLD from D4-J3-DJ 517D4-J3-T2 65.0 120.00 WLD gross estimate 518D4-J3-T4 65.0 120.00 WLD gross estimate 519D4-J3-TA 65.0 120.00 WLD gross estimate 520D4-J4-QN 80.0 111.20 WLD from DJ-D4-J4 521D4-J4-J3 80.0 111.20 WLD from DJ-D4-J4 522D4-J4-DJ 80.0 111.20 WLD from DJ-D4-J4 523D4-JA-DJ 70.0 120.00 WLD gross estimate 524D4-JA-J3 70.0 120.00 WLD gross estimate 525D4-JA-DA 70.0 120.00 WLD gross estimate 526D4-JA-D4 70.0 120.00 WLD gross estimate 527D4-JA-JA 70.0 120.00 WLD gross estimate 528D4-JA-T4 70.0 120.00 WLD gross estimate 529D4-Q2-DA 57.5 118.22 WLD from D4-Q2-DJ 530D4-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ 531D4-Q2-J3 57.5 118.22 WLD from D4-Q2-DJ 532D4-Q2-Q2 57.5 118.22 WLD from D4-Q2-DJ 533D4-Q2-T4 60.0 109.50 WLD from D4-Q2-D4 534D4-T2-DJ 62.0 98.00 WLD gross estimate 535D4-T2-D3 62.0 98.00 WLD gross estimate 536D4-T2-J3 62.0 98.00 WLD gross estimate 537D4-T2-JA 62.0 98.00 WLD gross estimate 538D4-T2-T4 68.0 103.70 WLD from D4-T2-T2 539D4-T4-T2 68.0 103.70 WLD from D4-T2-T2 540D4-T4-TA 68.0 103.70 WLD from D4-T2-T2 541D4-T4-DJ 62.0 107.10 WLD from DJ-T4-J4 542D4-T4-D4 62.0 103.00 WLD gross estimate 543D4-T4-DA 62.0 103.00 WLD gross estimate 544D4-T4-J4 60.0 106.80 WLD gross estimate 545D4-T4-Q1 100.0 107.10 WLD from J4-T4-Q1 546D4-T4-Q2 60.0 107.10 WLD gross estimate 547D4-T4-QN 60.0 107.10 WLD gross estimate 548D4-TA-DJ 62.0 98.90 WLD from D4-T2-D4 549D4-TA-DA 62.0 98.90 WLD from D4-T2-D4 550D4-TA-T4 68.0 103.70 WLD from D4-T2-T2 551D4-TA-T2 68.0 103.70 WLD from D4-T2-T2 552DA-D3-J3 63.0 117.00 WLD from D3-D3-DA 553DA-D3-DA 63.0 117.00 WLD from D3-D3-DA 554DA-D3-DJ 63.0 117.00 WLD from D3-D3-DA 555DA-D3-JA 63.0 117.00 WLD from D3-D3-DA 556DA-D4-D3 63.0 105.85 WLD from DJ-D4-J3 557DA-D4-DJ 63.0 105.85 WLD from DJ-D4-J3 558DA-D4-T4 80.0 111.20 WLD from DJ-J4-T4 559DA-D4-TA 80.0 111.20 WLD from DJ-J4-T4 560DA-D4-JA 63.0 105.85 WLD from DJ-D4-J3 561DA-DA-D3 68.8 118.12 WLD from DA-DA-J3 562DA-DA-QA 70.0 117.50 WLD from DA-DA-JA 563DA-DJ-QA 70.0 117.50 WLD from DA-DA-JA 564DA-DJ-D3 63.0 120.70 WLD from D3-D3-DJ 565DA-DJ-JN 63.0 120.70 WLD from D3-D3-DJ 566DA-DJ-J4 70.0 120.00 WLD from DA-DA-J4 567DA-DJ-R1 70.0 121.00 WLD from DA-DA-R1 568DA-DJ-R2 70.0 119.40 WLD from DA-DA-R2 569DA-DJ-R3 70.0 118.80 WLD from DA-DA-R3 570DA-DJ-R4 70.0 118.80 WLD from DA-DA-R4 571DA-DJ-T2 70.0 109.20 WLD from DA-DA-TA 572DA-DJ-T4 70.0 120.00 WLD from DA-DA-T4 573DA-DJ-TA 70.0 109.20 WLD from DA-DA-TA 574DA-JA-JA 70.0 117.80 WLD from DA-JA-DA 575DA-JA-J3 70.0 117.80 WLD from DA-JA-DA 576DA-JA-Q2 70.0 117.80 WLD from DA-JA-DA 577DA-J3-JA 70.0 117.80 WLD from DA-JA-DA 578DA-J3-J3 70.0 117.80 WLD from DA-JA-DA 579DA-J3-D3 70.0 117.80 WLD from DA-JA-DA 580DA-J3-Q2 70.0 117.80 WLD from DA-JA-DA 581DA-J3-QN 70.0 117.80 WLD from DA-JA-DA 582DA-J3-R2 70.0 117.80 WLD from DA-JA-DA 583DA-J3-T2 70.0 120.00 WLD from DA-DA-TA 584DA-J3-T4 70.0 120.00 WLD from DA-DA-TA 585DA-J3-TA 70.0 120.00 WLD from DA-DA-TA 586DA-DJ-T1 70.0 121.00 WLD gross estimate 587DA-JA-T2 70.0 120.00 WLD from DA-DA-TA 588DA-JA-T4 70.0 120.00 WLD from DA-DA-TA 589DA-JA-TA 70.0 120.00 WLD from DA-DA-TA 590DA-Q2-J3 57.5 118.22 WLD from D4-Q2-DJ 591DA-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ 592DA-QA-DA 70.0 114.24 WLD from DA-JA-DA 593DA-QA-DJ 70.0 114.24 WLD from DA-JA-DA 594DA-Q2-T4 57.5 113.00 WLD gross estimate 595DA-T4-DA 62.0 107.10 WLD from DJ-T4-J4 596DA-T4-JA 62.0 107.10 WLD from DJ-T4-J4 597DA-T4-JN 62.0 107.10 WLD from DJ-T4-J4 598DA-T4-Q2 100.0 107.80 WLD from DA-T4-QN 599DA-TA-JA 62.0 107.00 WLD gross estimate 600DA-TA-J3 62.0 107.00 WLD gross estimate 601DA-TA-TA 68.0 103.70 WLD from D4-T2-T2 602DA-TA-T2 68.0 103.70 WLD from D4-T2-T2 603DA-TA-T4 68.0 103.70 WLD from D4-T2-T2 604DJ-D2-J1 70.0 180.00 WLD from DJ-D2-D2 605DJ-D3-D2 63.0 119.20 WLD from DJ-DJ-DJ 606DJ-D3-DJ 63.0 119.20 WLD from DJ-DJ-DJ 607DJ-D3-JA 70.0 117.50 WLD from DA-DA-JA 608DJ-D3-Q2 63.0 120.00 WLD from D3-D3-D3 609DJ-D3-R1 63.0 120.00 WLD from D3-D3-D3 610DJ-D3-R2 63.0 120.00 WLD from D3-D3-D3 611DJ-D3-R3 63.0 120.00 WLD from D3-D3-D3 612DJ-D3-R4 63.0 120.00 WLD from D3-D3-D3 613DJ-D3-TA 70.0 120.00 WLD from DA-DA-T4 614DJ-D3-T2 63.0 120.00 WLD from D3-D3-D3 615DJ-D4-DJ 40.0 109.50 WLD from D4-D4-D4 616DJ-D4-JA 63.0 105.85 WLD from DJ-D4-J3 617DJ-D4-R1 50.0 114.00 WLD from D4-D4-DA 618DJ-D4-R2 50.0 114.00 WLD from D4-D4-DA 619DJ-D4-R3 50.0 114.00 WLD from D4-D4-DA 620DJ-D4-R4 50.0 114.00 WLD from D4-D4-DA 621DJ-D4-T2 80.0 111.20 WLD from DJ-J4-T4 622DJ-D4-TA 63.0 111.00 WLD gross estimate 623DJ-D4-T4 80.0 111.20 WLD from DJ-J4-T4 624DJ-D3-J3 70.0 117.50 WLD from DA-DA-JA 625DJ-DA-Q2 70.0 113.91 WLD from DA-DA-Q2 626DJ-DA-QA 70.0 117.50 WLD from DA-DA-JA 627DJ-DA-T4 70.0 120.00 WLD from DA-DA-T4 628DJ-DA-TA 70.0 120.00 WLD from DA-DA-TA 629DJ-DJ-JN 70.0 120.00 WLD from D4-DJ-JA 630DJ-DJ-J4 70.0 120.00 WLD from D4-DJ-JA 631DJ-DJ-T1 63.0 120.00 WLD from D3-D3-D3 632DJ-DJ-T2 70.0 120.00 WLD from DA-DA-T4 633DJ-DJ-T4 70.0 120.00 WLD from DA-DA-T4 634DJ-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ 635DJ-DJ-QN 70.0 120.00 WLD from DA-DJ-Q2 636DJ-DJ-QA 70.0 120.00 WLD from DA-DJ-Q2 637DJ-DJ-R1 70.0 121.00 WLD from DA-DA-R1 638DJ-DJ-R2 70.0 119.40 WLD from DA-DA-R2 639DJ-DJ-R3 70.0 118.80 WLD from DA-DA-R3 640DJ-DJ-R4 70.0 118.80 WLD from DA-DA-R4 641DJ-J3-J4 70.0 121.20 WLD from D3-J3-D4 642DJ-J3-JN 70.0 121.20 WLD from D3-J3-D4 643DJ-J3-Q2 70.0 117.80 WLD from DA-JA-DA 644DJ-J3-R1 70.0 117.80 WLD from DA-JA-DA 645DJ-J3-R2 70.0 117.80 WLD from DA-JA-DA 646DJ-J3-R3 70.0 117.80 WLD from DA-JA-DA 647DJ-J3-R4 70.0 117.80 WLD from DA-JA-DA 648DJ-J3-T4 70.0 121.20 WLD from D3-J3-D4 649DJ-J4-T4 80.0 111.20 WLD from DJ-D4-J4 650DJ-JA-DJ 70.0 123.20 WLD from DJ-J3-DJ 651DJ-JA-J1 70.0 180.00 WLD from DJ-D2-D2 652DJ-JA-J3 70.0 117.80 WLD from DA-JA-DA 653DJ-JA-JA 70.0 117.80 WLD from DA-JA-DA 654DJ-JA-Q2 70.0 117.80 WLD from DA-JA-DA 655DJ-JA-Q1 70.0 117.80 WLD from DA-JA-DA 656DJ-JA-TA 70.0 110.20 WLD from DJ-DA-T2 657DJ-JA-T4 70.0 120.00 WLD from DA-DA-TA 658DJ-J3-J3 70.0 117.80 WLD from DA-JA-DA 659DJ-J3-JA 70.0 120.00 WLD from DA-J3-DA 660DJ-J3-QN 70.0 120.00 WLD from DA-DJ-Q2 661DJ-J3-T2 65.0 120.00 WLD gross estimate 662DJ-J3-TA 65.0 120.00 WLD gross estimate 663DJ-J4-QN 80.0 111.20 WLD from DJ-D4-J4 664DJ-JN-DJ 70.0 123.20 WLD from DJ-J3-DJ 665DJ-JN-J3 70.0 123.20 WLD from DJ-J3-DJ 666DJ-JN-T4 80.0 111.20 WLD from DJ-D4-J4 667DJ-Q1-DJ 70.0 123.20 WLD from DJ-J3-DJ 668DJ-Q2-JA 70.0 117.80 WLD from DA-JA-DA 669DJ-Q2-J3 70.0 117.80 WLD from DA-JA-DA 670DJ-Q2-T4 57.5 118.22 WLD from D4-Q2-DJ 671DJ-Q2-Q2 57.5 118.22 WLD from D4-Q2-DJ 672DJ-R4-DJ 50.0 120.00 WLD gross estimate 673DJ-T2-DJ 80.0 90.10 WLD from DA-T2-DA 674DJ-T2-J3 80.0 90.10 WLD from DA-T2-DA 675DJ-T2-R2 62.0 96.00 WLD gross estimate 676DJ-T2-T2 68.0 103.70 WLD from D4-T2-T2 677DJ-T2-TA 68.0 103.70 WLD from D4-T2-T2 678DJ-T4-T2 68.0 103.70 WLD from D4-T2-T2 679DJ-T4-DJ 62.0 98.90 WLD from D4-T2-D4 680DJ-T4-J3 62.0 107.10 WLD from DA-T4-J4 681DJ-T4-J4 62.0 107.10 WLD from DA-T4-J4 682DJ-T4-JA 62.0 107.10 WLD from DA-T4-J4 683DJ-T4-JN 62.0 107.10 WLD from DA-T4-J4 684DJ-T4-Q1 100.0 107.80 WLD from DA-T4-Q1 685DJ-T4-QN 60.0 107.80 WLD gross estimate 686DJ-T4-Q2 60.0 107.80 WLD gross estimates 687DJ-TA-TA 68.0 103.70 WLD from D4-T2-T2 688DJ-TA-DJ 62.0 98.90 WLD from D4-T2-D4 689DJ-TA-DA 62.0 98.90 WLD from D4-T2-D4 690DJ-TA-J3 62.0 98.90 WLD from D4-T2-D4 691J1-D2-J3 70.0 180.00 WLD from DJ-D2-D2 692J1-D2-JA 70.0 180.00 WLD from DJ-D2-D2 693J1-D2-T2 70.0 180.00 WLD from DJ-D2-D2 694J3-D3-J3 63.0 117.00 WLD from D3-D3-DA 695J3-D3-JA 70.0 113.13 WLD from J3-DJ-J3 696J3-D3-JN 70.0 113.13 WLD from J3-DJ-J3 697J3-D3-T2 70.0 123.20 WLD from J3-DA-T2 698J3-D3-TA 63.0 120.00 WLD from D3-D3-D3 699J3-D3-Q2 63.0 120.00 WLD from D3-D3-D3 700J3-DA-TA 70.0 122.40 WLD from J3-DJ-JA 701J3-DA-T4 70.0 122.40 WLD from J3-DJ-JA 702J3-DJ-TA 70.0 122.40 WLD from J3-DJ-JA 703J3-DJ-T2 70.0 122.40 WLD from J3-DJ-JA 704J3-DJ-R1 70.0 122.40 WLD from J3-DJ-JA 705J3-DJ-R2 70.0 122.40 WLD from J3-DJ-JA 706J3-DJ-R3 70.0 122.40 WLD from J3-DJ-JA 707J3-DJ-R4 70.0 122.40 WLD from J3-DJ-JA 708J3-DJ-Q2 70.0 122.50 WLD from DA-DJ-Q2 709J3-DJ-QN 70.0 122.50 WLD from DA-DJ-Q2 710J3-DJ-T1 70.0 121.00 WLD gross estimate 711J3-DJ-T2 70.0 123.20 WLD from J3-DA-T2 712J3-DJ-JN 70.0 113.13 WLD from J3-DJ-J3 713J3-D4-J4 50.0 109.50 WLD gross estimate 714J3-D4-JA 50.0 109.50 WLD gross estimate 715J3-D4-T4 80.0 111.20 WLD from DJ-J4-T4 716J3-D4-TA 80.0 111.20 WLD from DJ-J4-T4 717J3-T4-Q2 60.0 107.80 WLD gross estimates 718J3-D4-R1 50.0 114.00 WLD from D4-D4-DA 719J3-D4-R2 50.0 114.00 WLD from D4-D4-DA 720J3-D4-R3 50.0 114.00 WLD from D4-D4-DA 721J3-D4-R4 50.0 114.00 WLD from D4-D4-DA 722J3-DJ-T4 63.0 116.25 WLD from DA-DJ-DJ 723J3-J3-QN 70.0 117.80 WLD from DA-JA-DA 724J3-J3-JA 70.0 120.00 WLD gross estimate 725J3-J4-T4 50.0 109.30 WLD from DA-D4-T2 726J3-JA-JA 70.0 117.80 WLD from DA-JA-DA 727J3-JA-Q1 70.0 117.80 WLD from DA-JA-DA 728J3-JA-Q2 70.0 117.80 WLD from DA-JA-DA 729J3-JA-QN 70.0 117.80 WLD from DA-JA-DA 730J3-Q2-T4 57.5 118.22 WLD from D4-Q2-DJ 731J3-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ 732J3-Q2-Q2 57.5 118.22 WLD from D4-Q2-DJ 733J3-T4-D4 70.0 109.50 WLD gross estimate 734J3-T4-DA 70.0 109.50 WLD gross estimate 735J3-T4-Q1 100.0 107.10 WLD from J4-T4-Q1 736J4-D4-Q2 50.0 109.50 WLD from D4-D4-Q2 737J4-DJ-JA 70.0 120.00 WLD gross estimate 738J4-DJ-Q2 70.0 120.00 WLD gross estimate 739J4-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ 740J4-D4-T2 50.0 111.65 WLD from D4-D4-T2 741J4-T4-Q2 60.0 107.10 WLD gross estimate 742J4-T4-JA 60.0 107.10 WLD gross estimate 743JA-D3-JA 70.0 113.13 WLD from J3-DJ-J3 744JA-D3-Q2 80.0 125.00 WLD from D3-D3-Q2 745JA-D3-T2 70.0 123.20 WLD from J3-DA-T2 746JA-D3-TA 70.0 123.20 WLD from J3-DA-T2 747JA-D3-R1 70.0 122.40 WLD from J3-DJ-JA 748JA-D3-R2 70.0 122.40 WLD from J3-DJ-JA 749JA-D3-R3 70.0 122.40 WLD from J3-DJ-JA 750JA-D3-R4 70.0 122.40 WLD from J3-DJ-JA 751JA-D4-TA 50.0 109.50 WLD gross estimate 752JA-D4-JA 50.0 109.50 WLD gross estimate 753JA-D4-Q2 50.0 109.50 WLD gross estimate 754JA-DA-T4 70.0 120.00 WLD from DA-DA-T4 755JA-DJ-JA 70.0 113.13 WLD from J3-DJ-J3 756JA-DJ-JN 70.0 113.13 WLD from J3-DJ-J3 757JA-DJ-Q2 70.0 113.13 WLD from J3-DJ-J3 758JA-DJ-QN 70.0 113.13 WLD from J3-DJ-J3 759JA-DJ-R2 70.0 119.40 WLD from DA-DA-R2 760JA-DJ-T1 70.0 180.00 WLD from DJ-D2-D2 761JA-DJ-T2 63.0 116.25 WLD from DA-DJ-DJ 762JA-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ 763JA-DJ-T4 63.0 116.25 WLD from DA-DJ-DJ 764JA-DJ-R1 70.0 121.00 WLD from DA-DA-R1 765JA-DJ-R2 70.0 119.40 WLD from DA-DA-R2 766JA-DJ-R3 70.0 118.80 WLD from DA-DA-R3 767JA-DJ-R4 70.0 118.80 WLD from DA-DA-R4 768JA-J3-D3 63.3 122.80 WLD form DA-J3-DA 769JA-J3-JA 63.3 122.80 WLD form DA-J3-DA 770JA-J3-Q2 63.3 122.80 WLD form DA-J3-DA 771JA-J3-QN 63.3 122.80 WLD form DA-J3-DA 772JA-J3-R2 63.3 122.80 WLD form DA-J3-DA 773JA-J3-T2 70.0 120.00 WLD from DA-DA-T4 774JA-J3-T4 70.0 120.00 WLD from DA-DA-T4 775JA-JA-JA 70.0 117.80 WLD from DA-JA-DA 776JA-JA-T2 70.0 120.00 WLD from DA-DA-T4 777JA-JA-T4 70.0 120.00 WLD from DA-DA-T4 778JA-JA-TA 70.0 120.00 WLD from DA-DA-T4 779JA-Q2-JA 57.5 118.22 WLD from D4-Q2-DJ 780JA-Q2-T4 57.5 118.22 WLD from D4-Q2-DJ 781JA-T2-DJ 80.0 90.10 WLD from DA-T2-DA 782JA-T2-JA 62.0 98.90 WLD from D4-T2-D4 783JA-T4-JA 62.0 98.90 WLD from D4-T2-D4 784JA-T4-Q1 100.0 107.10 WLD from J4-T4-Q1 785JA-T4-D4 100.0 107.10 WLD from J4-T4-Q1 786JA-TA-JA 62.0 98.90 WLD from D4-T2-D4 787JA-TA-DJ 62.0 98.90 WLD from D4-T2-D4 788JN-DJ-Q1 77.5 123.10 WLD from J3-DJ-Q1 789JN-DJ-Q2 63.0 120.00 WLD gross estimate 790JN-T4-DA 70.0 109.50 WLD gross estimate 791JN-T4-Q1 100.0 107.10 WLD from J4-T4-Q1 792JN-T4-Q2 70.0 109.50 WLD gross estimate 793R1-D3-R1 63.0 120.00 WLD from D3-D3-D3 794R1-D4-R2 70.0 109.50 WLD gross estimate 795R1-D4-R3 70.0 109.50 WLD gross estimate 796R1-D4-R4 70.0 109.50 WLD gross estimate 797R1-D4-T2 70.0 109.50 WLD gross estimate 798R1-D4-T4 70.0 109.50 WLD gross estimate 799R1-DJ-TA 70.0 120.30 WLD from D4-DA-TA 800R2-DJ-Q1 80.0 125.30 WLD from D3-DJ-Q1 801R2-DJ-TA 70.0 120.30 WLD from D4-DA-TA 802R2-D3-R2 63.0 120.00 WLD from D3-D3-D3 803R2-D4-R2 70.0 109.50 WLD gross estimate 804R2-D4-R3 70.0 109.50 WLD gross estimate 805R2-D4-R4 70.0 109.50 WLD gross estimate 806R2-D4-T2 70.0 109.50 WLD gross estimate 807R2-J4-T4 80.0 111.20 WLD from DJ-D4-J4 808R2-J4-R2 80.0 111.20 WLD from DJ-D4-J4 809R3-D4-R3 70.0 109.50 WLD gross estimate 810R3-D4-R4 70.0 109.50 WLD gross estimate 811R3-DJ-TA 70.0 120.30 WLD from D4-DA-TA 812R3-D3-R3 63.0 120.00 WLD from D3-D3-D3 813R3-D4-T2 70.0 109.50 WLD gross estimate 814R4-DJ-TA 70.0 120.30 WLD from D4-DA-TA 815R4-D4-R4 70.0 109.50 WLD gross estimate 816R4-D4-T2 70.0 109.50 WLD gross estimate 817R4-D4-T4 70.0 109.50 WLD gross estimate 818Q1-DJ-TA 63.0 116.25 WLD from DA-DJ-DJ 819Q1-DJ-T2 80.0 125.30 WLD from D3-DJ-Q1 820Q1-JA-T2 80.0 125.30 WLD from D3-DJ-Q1 821Q1-T4-Q2 70.0 109.50 WLD gross estimate 822Q1-T4-QN 70.0 109.50 WLD gross estimate 823Q1-T4-T2 68.0 103.70 WLD from D4-T2-T2 824Q1-T4-TA 68.0 103.70 WLD from D4-T2-T2 825Q2-D4-R1 70.0 109.50 WLD gross estimate 826Q2-D4-R2 70.0 109.50 WLD gross estimate 827Q2-D4-R3 70.0 109.50 WLD gross estimate 828Q2-D4-R4 70.0 109.50 WLD gross estimate 829Q2-D4-T4 70.0 109.50 WLD gross estimate 830Q2-DJ-QN 75.0 120.00 WLD from DA-DJ-Q1 831Q2-DJ-R1 75.0 120.00 WLD from DA-DJ-Q1 832Q2-DJ-R2 75.0 120.00 WLD from DA-DJ-Q1 833Q2-DJ-R3 75.0 120.00 WLD from DA-DJ-Q1 834Q2-DJ-R4 75.0 120.00 WLD from DA-DJ-Q1 835Q2-DJ-T1 75.0 120.00 WLD from DA-DJ-Q1 836Q2-DJ-T2 75.0 120.00 WLD from DA-DJ-Q1 837Q2-DJ-TA 75.0 120.00 WLD from DA-DJ-Q1 838Q2-J3-QN 80.0 126.00 WLD from QN-DJ-QN 839Q2-J3-Q2 80.0 126.00 WLD from QN-DJ-QN 840Q2-JA-QN 80.0 126.00 WLD from QN-DJ-QN 841Q2-JA-T4 80.0 126.00 WLD from QN-DJ-QN 842Q2-T4-QN 70.0 109.50 WLD gross estimate 843Q2-T4-Q2 70.0 109.50 WLD gross estimate 844Q2-T4-T2 68.0 103.70 WLD from D4-T2-T2 845QN-J3-QN 80.0 126.00 WLD from QN-DJ-QN 846QN-T4-T2 68.0 103.70 WLD from D4-T2-T2 847T1-D3-T2 70.0 121.00 WLD gross estimate 848T1-DJ-TA 70.0 121.00 WLD gross estimate 849T1-DJ-T1 70.0 121.00 WLD gross estimate 850T1-DJ-T2 70.0 121.00 WLD gross estimate 851T2-D3-T2 70.0 118.00 WLD gross estimate 852T2-D3-TA 70.0 118.00 WLD gross estimate 853T2-D4-T2 80.0 111.20 WLD from DJ-J4-T4 854T2-D4-T4 80.0 111.20 WLD from DJ-J4-T4 855T2-D4-TA 80.0 111.20 WLD from DJ-J4-T4 856T2-DA-TA 70.0 120.00 WLD from DA-DA-TA 857T2-DA-T4 70.0 120.00 WLD from DA-DA-TA 858T2-DJ-T2 70.0 118.00 WLD gross estimate 859T2-DJ-TA 70.0 118.00 WLD gross estimate 860T2-DJ-T4 63.0 117.00 WLD from D4-DJ-D4 861T2-JA-T4 70.0 120.00 WLD from DA-DA-T4 862T2-T4-T2 68.0 103.70 WLD from D4-T2-T2 863T4-D4-T4 50.0 121.20 WLD from D4-J4-T4 864T4-DA-TA 70.0 120.00 WLD from DA-DA-TA 865T4-DJ-TA 63.0 117.00 WLD from D4-DJ-D4 866T4-J4-T4 50.0 121.20 WLD from D4-J4-T4 867T4-Q2-T4 60.0 109.50 WLD from D4-Q2-D4 868TA-D3-TA 70.0 118.00 WLD gross estimate 869TA-DA-TA 70.0 120.00 WLD from DA-DA-TA 870TA-D4-TA 70.0 109.00 WLD gross estimate 871TA-DJ-TA 70.0 120.00 WLD from DA-DA-TA 872 873X -D2-DJ-X 2 0.00 0.0 2. WLD null 874X -D2-D3-X 2 0.00 0.0 2. WLD null 875X -D2-J3-X 2 0.00 0.0 2. WLD null 876X -D2-JA-X 2 0.00 0.0 2. WLD null 877X -D2-T2-X 2 0.00 0.0 2. WLD null 878X -D2-Q2-X 2 0.00 0.0 2. WLD null 879X -D3-JA-X 4 8.70 180.0 2. WLD from X -DJ-D3-X 880X -D3-J1-X 1 0.0 0.0 2. WLD null 881X -D3-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X 882X -D3-T4-X 6 0.00 0.0 2. WLD from X -DA-T4-X 883X -D3-TA-X 6 0.00 0.0 2. WLD from X -DA-T4-X 884X -D4-TA-X 6 6.00 180.0 2. WLD from X -DA-TA-X 885X -D4-T4-X 6 2.40 0.0 3. WLD from X -J4-T4-X 886X -D4-JA-X 6 0.00 0.0 2. WLD from X -DA-T4-X 887X -DA-QA-X 2 11.60 180.0 2. WLD from X -DA-JA-X 888X -DJ-QA-X 2 11.60 180.0 2. WLD from X -DA-JA-X 889X -DJ-JN-X 4 7.01 180.0 2. WLD from X -DJ-J3-X 890X -DJ-T4-X 6 0.00 0.0 2. WLD from X -DA-T4-X 891X -DJ-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X 892X -DJ-J4-X 6 0.00 0.0 2. WLD from X -DJ-D4-X 893X -DJ-TA-X 2 6.00 180.0 2. WLD from X -DA-TA-X 894X -DJ-R4-X 6 0.00 0.0 2. WLD from X -DJ-D4-X 895X -J3-J3-X 2 11.60 180.0 2. WLD from X -DA-JA-X 896X -J3-J3-X 2 11.60 180.0 2. WLD from X -DA-JA-X 897X -J3-JA-X 2 11.60 180.0 2. WLD from X -DA-JA-X 898X -J3-JN-X 2 11.60 180.0 2. WLD from X -DA-JA-X 899X -J3-J4-X 2 0.00 0.0 2. WLD null 900X -J3-QN-X 4 11.20 180.0 2. WLD from X -DJ-Q1-X 901X -J3-Q2-X 3 0.82 0.0 3. WLD from X -D4-D2-X 902X -J3-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X 903X -J3-T4-X 6 0.00 0.0 2. WLD from X -DA-T4-X 904X -J3-TA-X 6 0.00 0.0 2. WLD from X -DA-T4-X 905X -JA-T2-X 6 0.00 0.0 2. WLD from X -DA-T4-X 906X -JA-TA-X 2 6.00 180.0 2. WLD from X -DA-TA-X 907X -JA-JA-X 2 11.60 180.0 2. WLD from X -DA-JA-X 908X -JA-Q2-X 2 4.20 180.0 2. WLD from X -DA-Q2-X 909X -JA-T4-X 2 6.00 180.0 2. WLD from X -DA-TA-X 910X -JN-T4-X 4 2.40 0.0 3. WLD from X -J4-T4-X 911X -Q2-T4-X 4 2.40 0.0 3. WLD from X -J4-T4-X 912X -Q2-Q2-X 9 1.40 0.0 3. WLD from X -D4-D4-X 913X -T2-T2-X 1 3.50 0.0 -2. WLD from D4-T2-T2-D4 914X -T2-T2-X 1 0.60 0.0 3. WLD from D4-T2-T2-D4 915X -T2-T4-X 1 0.0 0.0 2. WLD null 916X -TA-TA-X 1 0.0 0.0 2. WLD null 917X -TA-T4-X 1 0.0 0.0 2. WLD null 918X -J4-T4-X 6 2.40 0.0 3. combination of 2 919X -DJ-Q2-X 2 4.54 180.0 2. combination of 5 920X -DJ-Q1-X 4 11.20 180.0 2. Junmei et al, 1999 921X -DJ-JA-X 2 6.55 180.0 2. combination of 4 922X -DJ-J3-X 4 7.01 180.0 2. combination of 7 923X -DJ-DJ-X 4 12.55 180.0 2. combination of 6 924X -DJ-DA-X 4 18.87 180.0 2. combination of 3 925X -DJ-D4-X 6 0.00 0.0 2. combination of 2 926X -DJ-D3-X 4 8.70 180.0 2. intrpol.bsd.on C6H6 927X -DA-TA-X 2 6.00 180.0 2. combination of 2 928X -DA-T4-X 6 0.00 0.0 2. combination of 2 929X -DA-T2-X 2 10.00 0.0 2. combination of 2 930X -DA-Q2-X 2 4.20 180.0 2. combination of 3 931X -DA-JA-X 2 10.00 180.0 2. combination of 7 932X -DA-J3-X 4 6.27 180.0 2. combination of 7 933X -DA-DJ-X 4 11.73 180.0 2. combination of 3 934X -DA-DA-X 4 17.58 180.0 2. combination of 5 935X -DA-D4-X 6 0.00 0.0 2. combination of 4 936X -DA-D3-X 4 10.20 180.0 2. intrpol.bsd.on C6H6 937X -D4-ZC-X 3 0.00 0.0 1. Junmei et al, 1999 938X -D4-T2-X 3 0.88 0.0 3. combination of 2 939X -D4-Q2-X 3 0.82 0.0 3. combination of 2 940X -D4-P -X 9 0.75 0.0 3. RSM, estimated15 941X -D4-J4-X 9 1.40 0.0 3. JDJ,7,(1986),230 942X -D4-J3-X 6 0.00 0.0 2. JDJ,7,(1986),230 943X -D4-DA-X 6 0.00 0.0 3. RSM, estimated7 944X -D4-DA-X 6 0.00 0.0 2. RSM, estimated18 945X -D4-D4-X 9 1.40 0.0 3. JDJ,7,(1986),230 946X -D4-D2-X 3 0.00 0.0 3. RSM, estimated8 947X -D4-D2-X 3 0.00 0.0 1. Junmei et al, 1999 948X -D3-Q2-X 2 2.10 180.0 2. Junmei et al, 1999 949X -D3-J3-X 4 7.40 180.0 2. JDJ,7,(1986),230 950X -D3-D4-X 6 0.00 0.0 2. Junmei et al, 1999 951X -D3-D4-X 6 0.00 0.0 3. JDJ,7,(1986),230 952X -D3-D3-X 4 19.07 180.0 2. combination of 3 953X -D2-D2-X 1 0.00 0.0 2. RSM, estimated14 954R3-D4-D4-R3 1 0.00 180.0 1. Junmei et al, 1999 955R2-D4-D4-R2 1 0.45 180.0 1. Junmei et al, 1999 956R1-D4-D4-R1 1 1.20 180.0 1. Junmei et al, 1999 957Q2-D4-J3-DA 1 0.00 000.0 -2. parm98, TC,PC,PAK 958Q2-D4-J3-DA 1 2.50 0.0 1. parm98, TC,PC,PAK 959Q2-D4-J3-D3 1 0.00 000.0 -2. parm98, TC,PC,PAK 960Q2-D4-J3-D3 1 2.50 0.0 1. parm98, TC,PC,PAK 961Q2-D4-D4-Q2 1 1.175 0.0 2. Piotr et al. 962Q2-D4-D4-Q2 1 0.144 0.0 -3. parm98, TC,PC,PAK 963Q1-DJ-Q2-D4 1 2.70 180.0 -2. Junmei et al, 1999 964Q1-DJ-Q2-D4 1 1.40 180.0 1. Junmei et al, 1999 965J3-D4-DJ-J3 1 1.70 180.0 -1. Junmei et al,1999 966J3-D4-DJ-J3 1 2.00 180.0 2. Junmei et al,1999 967DJ-J3-D4-DJ 1 0.85 180.0 -2. Junmei et al,1999 968DJ-J3-D4-DJ 1 0.80 0.0 1. Junmei et al,1999 969D4-T2-T2-D4 1 3.50 0.0 -2. JDJ,7,(1986),230 970D4-T2-T2-D4 1 0.60 0.0 3. JDJ,7,(1986),230 971D4-Q2-D4-Q2 1 0.10 0.0 -3. Junmei et al, 1999 972D4-Q2-D4-Q2 1 0.85 180.0 -2. Junmei et al, 1999 973D4-Q2-D4-Q2 1 1.35 180.0 1. Junmei et al, 1999 974D4-Q2-D4-J3 1 0.383 0.0 -3. parm98.dat, TC,PC,PAK 975D4-Q2-D4-J3 1 0.65 0.0 2. Piotr et al. 976D4-D4-Q2-DJ 1 0.383 0.0 -3. Junmei et al, 1999 977D4-D4-Q2-DJ 1 0.80 180.0 1. Junmei et al, 1999 978D4-D4-Q2-D4 1 0.383 0.0 -3. 979D4-D4-Q2-D4 1 0.1 180.0 2. 980D4-D4-J4-D4 1 0.30 0.0 -3. Junmei et al, 1999 981D4-D4-J4-D4 1 0.48 180.0 2. Junmei et al, 1999 982D4-D4-J3-DJ 1 0.50 180.0 -4. phi,psi,parm94 983D4-D4-J3-DJ 1 0.15 180.0 -3. phi,psi,parm94 984D4-D4-J3-DJ 1 0.53 0.0 1. phi,psi,parm94 985D4-D4-DJ-J3 1 0.100 0.0 -4. phi,psi,parm94 986D4-D4-DJ-J3 1 0.07 0.0 2. phi,psi,parm94 987D4-D4-D4-D4 1 0.18 0.0 -3. Junmei et al, 1999 988D4-D4-D4-D4 1 0.25 180.0 -2. Junmei et al, 1999 989D4-D4-D4-D4 1 0.20 180.0 1. Junmei et al, 1999 990D4-D3-D3-D4 1 6.65 180.0 -2. Junmei et al, 1999 991D4-D3-D3-D4 1 1.90 180.0 1. Junmei et al, 1999 992D4-D2-D2-A 1 0.00 0.0 1. Junmei et al, 1999 993D3-D3-DJ-Q1 1 2.175 180.0 -2. Junmei et al, 1999 994D3-D3-DJ-Q1 1 0.30 0.0 3. Junmei et al, 1999 995A -Q2-DJ-Q1 1 2.30 180.0 -2. Junmei et al, 1999 996A -Q2-DJ-Q1 1 1.90 0.0 1. Junmei et al, 1999 997A -Q2-D4-D4 1 0.16 0.0 -3. Junmei et al, 1999 998A -Q2-D4-D4 1 0.25 0.0 1. Junmei et al, 1999 999A -J3-DJ-Q1 1 2.50 180.0 -2. JDJ,7,(1986),230 1000A -J3-DJ-Q1 1 2.00 0.0 1. J.C.cistrans-NMA DE 1001A -D4-DJ-Q1 1 0.08 180.0 3. Junmei et al, 1999 1002A -D4-DJ-Q1 1 0.80 0.0 -1. Junmei et al, 1999 1003A -D4-D4-R3 1 0.55 0.0 1. combination of 2 1004A -D4-D4-R2 1 0.25 0.0 1. combination of 2 1005A -D4-D4-R1 1 0.19 0.0 1. combination of 2 1006A -D4-D4-Q2 1 0.25 0.0 1. combination of 4 1007A -D4-D4-D4 1 0.16 0.0 3. Junmei et al, 1999 1008A -D4-D4-A 1 0.15 0.0 3. Junmei et al, 1999 1009A -D4-D3-D3 1 0.38 180.0 -3. Junmei et al, 1999 1010A -D4-D3-D3 1 1.15 0.0 1. Junmei et al, 1999 1011A -T2-T2-D4 1 3.50 0.0 -2. WLD from D4-T2-T2-D4 1012A -T2-T2-D4 1 0.60 0.0 3. WLD from D4-T2-T2-D4 1013 1014X -X -DJ-JA 10.5 180. 2. WLD from X -X -DJ-Q1 1015X -X -DJ-QN 10.5 180. 2. WLD from X -X -DJ-Q1 1016 1017X -X -J3-DA 1.0 180. 2. RSM, estimated 1018X -X -J3-D4 10.5 180. 2. RSM, korig = 1.0 1019X -X -J3-A 1.0 180. 2. JDJ,7,(1986),230 1020X -X -DJ-Q1 10.5 180. 2. JDJ,7,(1986),230 1021X -X -DA-TA 1.1 180. 2. RSM, estimated 1022X -X -DA-JA 1.1 180. 2. RSM, estimated 1023X -X -DA-J3 1.1 180. 2. RSM, estimated 1024X -X -DA-D4 1.1 180. 2. RSM, estimated 1025X -X -DA-D2 1.1 180. 2. RSM, estimated 1026X -X -DA-A 1.1 180. 2. bsd.on C6H6 nmodes 1027X -X -D3-A 1.1 180. 2. 1028X -QN-DJ-QN 10.5 180. 2. JDJ,7,(1986),230 1029X -J3-DA-J3 10.5 180. 2. JDJ,7,(1986),230 1030X -D4-J3-D4 1.0 180. 2. JDJ,7,(1986),230 1031JA-DA-DJ-D4 1.1 180. 2. 1032JA-D3-DA-J3 1.1 180. 2. dac guess, 9/94 1033J3-JA-DA-J3 1.1 180. 2. dac, 10/94 1034J3-DA-DJ-D4 1.1 180. 2. 1035DJ-JA-DA-J3 1.1 180. 2. dac, 10/94 1036DJ-D4-J3-Q1 1.1 180. 2. Junmei et al.1999 1037DJ-D4-J3-A 1.1 180. 2. Junmei et al.1999 1038DJ-D3-D3-D4 1.1 180. 2. dac guess, 9/94 1039DA-DJ-J3-D4 1.0 180. 2. 1040DA-DJ-DA-D4 1.1 180. 2. 1041DA-DA-DJ-Q2 1.1 180. 2. (not used in tyr!) 1042DA-DA-DA-R3 1.1 180. 2. Junmei et al.1999 1043DA-DA-DA-Q2 1.1 180. 2. in tyr 1044DA-DA-DA-D4 1.1 180. 2. 1045D4-Q1-DJ-Q2 10.5 180. 2. 1046D3-DJ-J3-D4 1.0 180. 2. dac guess, 9/94 1047D3-DJ-D3-D4 1.1 180. 2. 1048D3-D4-D3-A 1.1 180. 2. Junmei et al.1999 1049D3-A -DJ-Q1 1.1 180. 2. Junmei et al.1999 1050A -Q1-DJ-Q2 1.1 180. 2. Junmei et al.1999 1051 1052 A Q2 0000. 0000. 4. flag for fast water 1053 1054J1 J1 J2 J3 J4 1055D2 D2 D3 D4 1056 1057MOD4 RE 1058 A 1.3870 0.0157 A Venstra et al JCC,8,(1992),963 1059 QN 1.6612 0.2100 O OPLS 1060 QA 1.6612 0.2100 O OPLS 1061 Q2 1.6612 0.2100 O OPLS 1062 Q1 1.6612 0.2100 O2 OPLS 1063 D4 1.9080 0.1094 Spellmeyer 1064 D3 1.9080 0.0860 Spellmeyer 1065 DA 1.9080 0.0860 Spellmeyer 1066 DJ 1.9080 0.0860 Spellmeyer 1067 D2 1.9080 0.0860 cp C 1068 J1 1.8240 0.1700 OPLS 1069 J2 1.8240 0.1700 OPLS 1070 J3 1.8240 0.1700 OPLS 1071 J4 1.8240 0.1700 OPLS 1072 JJ 1.8240 0.1700 OPLS 1073 JA 1.8240 0.1700 OPLS 1074 JN 1.8240 0.1700 OPLS 1075 R1 1.75 0.061 F Gough et al. JCC 13,(1992),963. 1076 R2 1.948 0.265 Cl Fox, JPCB,102,8070,(98),flex.mdl CHCl3 1077 R3 2.22 0.320 Br Junmei(?) 1078 R4 2.35 0.40 I JCC,7,(1986),230; 1079 T4 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's 1080 TA 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's 1081 T2 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's 1082 T1 2.0000 0.2500 S W. Cornell CH3SH and CH3SCH3 FEP's 1083 1084END 1085 1086# hydrogen 1087TINKER A 1 1 1088# carbon 1089TINKER D4 6 4 1090TINKER D3 6 3 1091TINKER DA 6 3 1092TINKER DJ 6 3 1093TINKER D2 6 2 1094# fluorine 1095TINKER R1 9 1 1096# chloride 1097TINKER R2 17 1 1098# bromine 1099TINKER R3 35 1 1100# iodine 1101TINKER R4 53 1 1102# nitrogen 1103TINKER J4 7 4 1104TINKER J3 7 3 1105TINKER JA 7 2 1106TINKER JN 7 2 1107TINKER J1 7 1 1108# oxygen 1109TINKER QA 8 3 1110TINKER Q2 8 2 1111TINKER Q1 8 1 1112TINKER QN 8 1 1113# sulfer 1114TINKER T4 16 4 1115TINKER TA 16 2 1116TINKER T2 16 2 1117TINKER T1 16 1 1118 1119