1[ bondtypes ] 2; i j func b0 kb 3 OW HW 1 0.09572 462750.4 ; P water 4 HW HW 1 0.15136 462750.4 ; P water 5 C CA 1 0.14090 392459.2 ; 7,(1986),230; TYR 6 C CB 1 0.14190 374049.6 ; 7,(1986),230; GUA 7 C CM 1 0.14440 343088.0 ; 7,(1986),230; THY,URA 8 C CT 1 0.15220 265265.6 ; 7,(1986),230; AA 9 C N* 1 0.13830 354803.2 ; 7,(1986),230; CYT,URA 10 C NA 1 0.13880 349782.4 ; 7,(1986),230; GUA.URA 11 C NC 1 0.13580 382417.6 ; 7,(1986),230; CYT 12 C O 1 0.12290 476976.0 ; 7,(1986),230; AA,CYT,GUA,THY,URA 13 C O2 1 0.12500 548940.8 ; 7,(1986),230; GLU,ASP 14 C OH 1 0.13640 376560.0 ; 7,(1986),230; TYR 15 CA CA 1 0.14000 392459.2 ; 7,(1986),230; BENZENE,PHE,TRP,TYR 16 CA CB 1 0.14040 392459.2 ; 7,(1986),230; ADE,TRP 17 CA CM 1 0.14330 357313.6 ; 7,(1986),230; CYT 18 CA CT 1 0.15100 265265.6 ; 7,(1986),230; PHE,TYR 19 CA HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; PHE,TRP,TYR 20 CA H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; no assigned 21 CA N2 1 0.13400 402500.8 ; 7,(1986),230; ARG,CYT,GUA 22 CA NA 1 0.13810 357313.6 ; 7,(1986),230; GUA 23 CA NC 1 0.13390 404174.4 ; 7,(1986),230; ADE,CYT,GUA 24 CB CB 1 0.13700 435136.0 ; 7,(1986),230; ADE,GUA 25 CB N* 1 0.13740 364844.8 ; 7,(1986),230; ADE,GUA 26 CB NB 1 0.13910 346435.2 ; 7,(1986),230; ADE,GUA 27 CB NC 1 0.13540 385764.8 ; 7,(1986),230; ADE,GUA 28 CK H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE,GUA 29 CK N* 1 0.13710 368192.0 ; 7,(1986),230; ADE,GUA 30 CK NB 1 0.13040 442667.2 ; 7,(1986),230; ADE,GUA 31 CM CM 1 0.13500 459403.2 ; 7,(1986),230; CYT,THY,URA 32 CM CT 1 0.15100 265265.6 ; 7,(1986),230; THY 33 CM HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA 34 CM H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA 35 CM H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; not assigned 36 CM N* 1 0.13650 374886.4 ; 7,(1986),230; CYT,THY,URA 37 CQ H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE 38 CQ NC 1 0.13240 420073.6 ; 7,(1986),230; ADE 39 CT CT 1 0.15260 259408.0 ; 7,(1986),230; AA, SUGARS 40 CT HC 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, SUGARS 41 CT H1 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, RIBOSE 42 CT H2 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; SUGARS 43 CT H3 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; not assigned 44 CT HP 1 0.10900 284512.0 ; nged from 331; AA-lysine, methyl ammonium cation 45 CT N* 1 0.14750 282001.6 ; 7,(1986),230; ADE,CYT,GUA,THY,URA 46 CT N2 1 0.14630 282001.6 ; 7,(1986),230; ARG 47 CT OH 1 0.14100 267776.0 ; 7,(1986),230; SUGARS 48 CT OS 1 0.14100 267776.0 ; 7,(1986),230; NUCLEIC ACIDS 49 H N2 1 0.10100 363171.2 ; 7,(1986),230; ADE,CYT,GUA,ARG 50 H N* 1 0.10100 363171.2 ; plain unmethylated bases ADE,CYT,GUA,ARG 51 H NA 1 0.10100 363171.2 ; 7,(1986),230; GUA,URA,HIS 52 HO OH 1 0.09600 462750.4 ; 7,(1986),230; SUGARS,SER,TYR 53 HO OS 1 0.09600 462750.4 ; 7,(1986),230; NUCLEOTIDE ENDS 54 O2 P 1 0.14800 439320.0 ; 7,(1986),230; NA PHOSPHATES 55 OH P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES 56 OS P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES 57 C* HC 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes, not needed AA 58 C N 1 0.13350 410032.0 ; 7,(1986),230; AA 59 C* CB 1 0.14590 324678.4 ; 7,(1986),230; TRP 60 C* CT 1 0.14950 265265.6 ; 7,(1986),230; TRP 61 C* CW 1 0.13520 456892.8 ; 7,(1986),230; TRP 62 CA CN 1 0.14000 392459.2 ; 7,(1986),230; TRP 63 CB CN 1 0.14190 374049.6 ; 7,(1986),230; TRP 64 CC CT 1 0.15040 265265.6 ; 7,(1986),230; HIS 65 CC CV 1 0.13750 428441.6 ; 7,(1986),230; HIS(delta) 66 CC CW 1 0.13710 433462.4 ; 7,(1986),230; HIS(epsilon) 67 CC NA 1 0.13850 353129.6 ; 7,(1986),230; HIS 68 CC NB 1 0.13940 343088.0 ; 7,(1986),230; HIS 69 CN NA 1 0.13800 358150.4 ; 7,(1986),230; TRP 70 CR H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS 71 CR NA 1 0.13430 399153.6 ; 7,(1986),230; HIS 72 CR NB 1 0.13350 408358.4 ; 7,(1986),230; HIS 73 CT N 1 0.14490 282001.6 ; 7,(1986),230; AA 74 CT N3 1 0.14710 307105.6 ; 7,(1986),230; LYS 75 CT S 1 0.18100 189953.6 ; ged from 222.0 based on dimethylS nmodes 76 CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes 77 CV H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; HIS 78 CV NB 1 0.13940 343088.0 ; 7,(1986),230; HIS 79 CW H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS(epsilon,+) 80 CW NA 1 0.13810 357313.6 ; 7,(1986),230; HIS,TRP 81 H N 1 0.10100 363171.2 ; 7,(1986),230; AA 82 H N3 1 0.10100 363171.2 ; 7,(1986),230; LYS 83 HS SH 1 0.13360 229283.2 ; 7,(1986),230; CYS 84 S S 1 0.20380 138908.8 ; 7,(1986),230; CYX (SCHERAGA) 85 CT F 1 0.13800 307105.6 ; 13,(1992),963;CF4; R0=1.332 FOR CHF3 86 87 88 89[ constrainttypes ] 90; this section is implemented manually from bond & angle values 91 92; constraints for rigid CH3 groups 93 MCH3 CT 2 0.166426 94 MCH3 S 2 0.193875 95 MCH3 MCH3 2 0.092163 96; constraints for rigid NH3 groups 97 MNH3 CT 2 0.158254 98 MNH3 MNH3 2 0.080229 99 100; angle-derived constraints for OH and SH groups in proteins 101; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C. 102 C HO 2 0.195074 103 CA HO 2 0.195074 104 CT HO 2 0.194132 105 CT HS 2 0.235935 106 107 108 109[ angletypes ] 110; i j k func th0 cth 111HW OW HW 1 104.520 836.800 ; TIP3P water 112HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds) 113CB C NA 1 111.300 585.760 ; NA 114CB C O 1 128.800 669.440 ; 115CM C NA 1 114.100 585.760 ; 116CM C O 1 125.300 669.440 ; 117CT C O 1 120.400 669.440 ; 118CT C O2 1 117.000 585.760 ; 119CT C OH 1 117.000 585.760 ; 120N* C NA 1 115.400 585.760 ; 121N* C NC 1 118.600 585.760 ; 122N* C O 1 120.900 669.440 ; 123NA C O 1 120.600 669.440 ; 124NC C O 1 122.500 669.440 ; 125CT C N 1 116.600 585.760 ; AA general 126N C O 1 122.900 669.440 ; AA general 127O C O 1 126.000 669.440 ; AA COO- terminal residues 128O2 C O2 1 126.000 669.440 ; AA GLU (SCH JPC 79,2379) 129O C OH 1 126.000 669.440 ; 130CA C CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA tyr 131CA C OH 1 120.000 585.760 ; AA tyr 132C CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes 133CA CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes 134CA CA CB 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes 135CA CA CT 1 120.000 585.760 ; 136CA CA HA 1 120.000 292.880 ; 137CA CA H4 1 120.000 292.880 ; 138CB CA HA 1 120.000 292.880 ; 139CB CA H4 1 120.000 292.880 ; 140CB CA N2 1 123.500 585.760 ; 141CB CA NC 1 117.300 585.760 ; 142CM CA N2 1 120.100 585.760 ; 143CM CA NC 1 121.500 585.760 ; 144N2 CA NA 1 116.000 585.760 ; 145N2 CA NC 1 119.300 585.760 ; 146NA CA NC 1 123.300 585.760 ; 147C CA HA 1 120.000 292.880 ; AA tyr 148N2 CA N2 1 120.000 585.760 ; AA arg 149CN CA HA 1 120.000 292.880 ; AA trp 150CA CA CN 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 151C CB CB 1 119.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA gua 152C CB NB 1 130.000 585.760 ; 153CA CB CB 1 117.300 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA ade 154CA CB NB 1 132.400 585.760 ; 155CB CB N* 1 106.200 585.760 ; 156CB CB NB 1 110.400 585.760 ; 157CB CB NC 1 127.700 585.760 ; 158N* CB NC 1 126.200 585.760 ; 159C* CB CA 1 134.900 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 160C* CB CN 1 108.800 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 161CA CB CN 1 116.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 162H5 CK N* 1 123.050 292.880 ; 163H5 CK NB 1 123.050 292.880 ; 164N* CK NB 1 113.900 585.760 ; 165C CM CM 1 120.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA thy 166C CM CT 1 119.700 585.760 ; 167C CM HA 1 119.700 292.880 ; 168C CM H4 1 119.700 292.880 ; 169CA CM CM 1 117.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA cyt 170CA CM HA 1 123.300 292.880 ; 171CA CM H4 1 123.300 292.880 ; 172CM CM CT 1 119.700 585.760 ; 173CM CM HA 1 119.700 292.880 ; 174CM CM H4 1 119.700 292.880 ; 175CM CM N* 1 121.200 585.760 ; 176H4 CM N* 1 119.100 292.880 ; 177H5 CQ NC 1 115.450 292.880 ; 178NC CQ NC 1 129.100 585.760 ; 179CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes 180CT CT CT 1 109.500 334.720 ; 181CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes 182CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes 183CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes 184CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes 185CT CT N* 1 109.500 418.400 ; 186CT CT OH 1 109.500 418.400 ; 187CT CT OS 1 109.500 418.400 ; 188HC CT HC 1 109.500 292.880 ; 189H1 CT H1 1 109.500 292.880 ; 190HP CT HP 1 109.500 292.880 ; AA lys, ch3nh4+ 191H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 192H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes 193H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes 194H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes 195H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes 196N* CT OS 1 109.500 418.400 ; 197H1 CT N 1 109.500 418.400 ; AA general changed based on NMA nmodes 198C CT H1 1 109.500 418.400 ; AA general changed based on NMA nmodes 199C CT HP 1 109.500 418.400 ; AA zwitterion changed based on NMA nmodes 200H1 CT S 1 109.500 418.400 ; AA cys changed based on NMA nmodes 201H1 CT SH 1 109.500 418.400 ; AA cyx changed based on NMA nmodes 202CT CT S 1 114.700 418.400 ; AA cyx (SCHERAGA JPC 79,1428) 203CT CT SH 1 108.600 418.400 ; AA cys 204H2 CT H2 1 109.500 292.880 ; AA lys 205H1 CT N2 1 109.500 418.400 ; AA arg changed based on NMA nmodes 206HP CT N3 1 109.500 418.400 ; AA lys, ch3nh3+, changed based on NMA nmodes 207CA CT CT 1 114.000 527.184 ; AA phe tyr (SCH JPC 79,2379) 208C CT HC 1 109.500 418.400 ; AA gln changed based on NMA nmodes 209C CT N 1 110.100 527.184 ; AA general 210CT CT N2 1 111.200 669.440 ; AA arg (JCP 76, 1439) 211CT CT N 1 109.700 669.440 ; AA ala, general (JACS 94, 2657) 212C CT CT 1 111.100 527.184 ; AA general 213CA CT HC 1 109.500 418.400 ; AA tyr changed based on NMA nmodes 214CT CT N3 1 111.200 669.440 ; AA lys (JCP 76, 1439) 215CC CT CT 1 113.100 527.184 ; AA his 216CC CT HC 1 109.500 418.400 ; AA his changed based on NMA nmodes 217C CT N3 1 111.200 669.440 ; AA amino terminal residues 218C* CT CT 1 115.600 527.184 ; AA trp 219C* CT HC 1 109.500 418.400 ; AA trp changed based on NMA nmodes 220CT CC NA 1 120.000 585.760 ; AA his 221CT CC CV 1 120.000 585.760 ; AA his 222CT CC NB 1 120.000 585.760 ; AA his 223CV CC NA 1 120.000 585.760 ; AA his 224CW CC NA 1 120.000 585.760 ; AA his 225CW CC NB 1 120.000 585.760 ; AA his 226CT CC CW 1 120.000 585.760 ; AA his 227H5 CR NA 1 120.000 292.880 ; AA his 228H5 CR NB 1 120.000 292.880 ; AA his 229NA CR NA 1 120.000 585.760 ; AA his 230NA CR NB 1 120.000 585.760 ; AA his 231CC CV H4 1 120.000 292.880 ; AA his 232CC CV NB 1 120.000 585.760 ; AA his 233H4 CV NB 1 120.000 292.880 ; AA his 234CC CW H4 1 120.000 292.880 ; AA his 235CC CW NA 1 120.000 585.760 ; AA his 236H4 CW NA 1 120.000 292.880 ; AA his 237C* CW H4 1 120.000 292.880 ; AA trp 238C* CW NA 1 108.700 585.760 ; AA trp 239CT C* CW 1 125.000 585.760 ; AA trp 240CB C* CT 1 128.600 585.760 ; AA trp 241CB C* CW 1 106.400 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 242CA CN NA 1 132.800 585.760 ; AA trp 243CB CN NA 1 104.400 585.760 ; AA trp 244CA CN CB 1 122.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp 245C N CT 1 121.900 418.400 ; AA general 246C N H 1 120.000 251.040 ; AA general, gln, asn,changed based on NMA nmodes 247CT N H 1 118.040 251.040 ; AA general, changed based on NMA nmodes 248CT N CT 1 118.000 418.400 ; AA pro (DETAR JACS 99,1232) 249H N H 1 120.000 292.880 ; ade,cyt,gua,gln,asn ** 250C N* CM 1 121.600 585.760 ; 251C N* CT 1 117.600 585.760 ; 252C N* H 1 119.200 251.040 ; changed based on NMA nmodes 253CB N* CK 1 105.400 585.760 ; 254CB N* CT 1 125.800 585.760 ; 255CB N* H 1 125.800 251.040 ; for unmethylated n.a. bases,chngd bsd NMA nmodes 256CK N* CT 1 128.800 585.760 ; 257CK N* H 1 128.800 251.040 ; for unmethylated n.a. bases,chngd bsd NMA nmodes 258CM N* CT 1 121.200 585.760 ; 259CM N* H 1 121.200 251.040 ; for unmethylated n.a. bases,chngd bsd NMA nmodes 260CA N2 H 1 120.000 292.880 ; 261H N2 H 1 120.000 292.880 ; 262CT N2 H 1 118.400 292.880 ; AA arg 263CA N2 CT 1 123.200 418.400 ; AA arg 264CT N3 H 1 109.500 418.400 ; AA lys, changed based on NMA nmodes 265CT N3 CT 1 109.500 418.400 ; AA pro/nt 266H N3 H 1 109.500 292.880 ; AA lys, AA(end) 267C NA C 1 126.400 585.760 ; 268C NA CA 1 125.200 585.760 ; 269C NA H 1 116.800 251.040 ; changed based on NMA nmodes 270CA NA H 1 118.000 251.040 ; changed based on NMA nmodes 271CC NA CR 1 120.000 585.760 ; AA his 272CC NA H 1 120.000 251.040 ; AA his, changed based on NMA nmodes 273CR NA CW 1 120.000 585.760 ; AA his 274CR NA H 1 120.000 251.040 ; AA his, changed based on NMA nmodes 275CW NA H 1 120.000 251.040 ; AA his, changed based on NMA nmodes 276CN NA CW 1 111.600 585.760 ; AA trp 277CN NA H 1 123.100 251.040 ; AA trp, changed based on NMA nmodes 278CB NB CK 1 103.800 585.760 ; 279CC NB CR 1 117.000 585.760 ; AA his 280CR NB CV 1 117.000 585.760 ; AA his 281C NC CA 1 120.500 585.760 ; 282CA NC CB 1 112.200 585.760 ; 283CA NC CQ 1 118.600 585.760 ; 284CB NC CQ 1 111.000 585.760 ; 285C OH HO 1 113.000 292.880 ; 286CT OH HO 1 108.500 460.240 ; 287HO OH P 1 108.500 376.560 ; 288CT OS CT 1 109.500 502.080 ; 289CT OS P 1 120.500 836.800 ; 290P OS P 1 120.500 836.800 ; 291O2 P OH 1 108.230 376.560 ; 292O2 P O2 1 119.900 1171.520 ; 293O2 P OS 1 108.230 836.800 ; 294OH P OS 1 102.600 376.560 ; 295OS P OS 1 102.600 376.560 ; 296CT S CT 1 98.900 518.816 ; AA met 297CT S S 1 103.700 569.024 ; AA cyx (SCHERAGA JPC 79,1428) 298CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes 299HS SH HS 1 92.070 292.880 ; AA cys 300F CT F 1 109.100 644.336 ; JCC,13,(1992),963; 301F CT H1 1 109.500 292.880 ; JCC,13,(1992),963; 302N C N 1 120.000 585.760 ; Added for Urea (same as N2-CA-N2) - EJS 303 304[ dihedraltypes ] 305;i j k l func phase kd pn 306;impropers treated as propers in GROMACS to use correct AMBER analytical function 307CB CK N* CT 4 180.00 4.18400 2 ; 308CK CB N* CT 4 180.00 4.18400 2 ; 309CM C N* CT 4 180.00 4.18400 2 ; dac guess, 9/94 310C CM N* CT 4 180.00 4.18400 2 ; dac guess, 9/94 311CT N* C CM 4 180.00 4.18400 2 ; 312CM C CM CT 4 180.00 4.60240 2 ; 313C CM CM CT 4 180.00 4.60240 2 ; 314CT O C OH 4 180.00 43.93200 2 ; 315CT CV CC NA 4 180.00 4.60240 2 ; 316NA CV CC CT 4 180.00 4.60240 2 ; 317CT CW CC NB 4 180.00 4.60240 2 ; 318NB CW CC CT 4 180.00 4.60240 2 ; 319CT CW CC NA 4 180.00 4.60240 2 ; 320NA CW CC CT 4 180.00 4.60240 2 ; 321CB CT C* CW 4 180.00 4.60240 2 ; 322CW CB C* CT 4 180.00 4.60240 2 ; 323CA CA CA CT 4 180.00 4.60240 2 ; 324C CM CM CT 4 180.00 4.60240 2 ; dac guess, 9/94 325CM N2 CA NC 4 180.00 4.60240 2 ; dac guess, 9/94 326NC CM CA N2 4 180.00 4.60240 2 ; dac guess, 9/94 327CB N2 CA NC 4 180.00 4.60240 2 ; dac, 10/94 328CB NC CA N2 4 180.00 4.60240 2 ; dac, 10/94 329N2 NA CA NC 4 180.00 4.60240 2 ; dac, 10/94 330NA NC CA N2 4 180.00 4.60240 2 ; dac, 10/94 331CA CA C OH 4 180.00 4.60240 2 ; 332N N C O 4 180.00 43.93200 2 ; urea 333X O2 C O2 4 180.00 43.93200 2 ; JCC,7,(1986),230 334X N2 CA N2 4 180.00 43.93200 2 ; JCC,7,(1986),230 335X CT N CT 4 180.00 4.18400 2 ; JCC,7,(1986),230 336X X C O 4 180.00 43.93200 2 ; JCC,7,(1986),230 337X X N H 4 180.00 4.18400 2 ; JCC,7,(1986),230 338X X N2 H 4 180.00 4.18400 2 ; JCC,7,(1986),230 339X X NA H 4 180.00 4.18400 2 ; JCC,7,(1986),230 340X X CA HA 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes 341X X CW H4 4 180.00 4.60240 2 ; 342X X CR H5 4 180.00 4.60240 2 ; 343X X CV H4 4 180.00 4.60240 2 ; 344X X CQ H5 4 180.00 4.60240 2 ; 345X X CK H5 4 180.00 4.60240 2 ; 346X X CM H4 4 180.00 4.60240 2 ; 347X X CM HA 4 180.00 4.60240 2 ; 348X X CA H4 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes 349X X CA H5 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes 350 351 352[ dihedraltypes ] 353;i j k l func C0 ... C5 354 CT CT OS CT 9 180.0 0.41840 2 ; 355 CT CT OS CT 9 0.0 1.60247 3 ; 356 C N CT C 9 180.0 0.83680 2 ; 357 N CT C N 9 180.0 3.13800 1 ; 358 N CT C N 9 180.0 5.64840 2 ; 359 N CT C N 9 180.0 1.67360 4 ; 360 CT CT N C 9 0.0 2.21752 1 ; 361 CT CT N C 9 180.0 0.62760 3 ; 362 CT CT N C 9 180.0 2.09200 4 ; 363 CT CT C N 9 0.0 0.29288 2 ; 364 CT CT C N 9 0.0 0.41840 4 ; 365 H N C O 9 0.0 8.36800 1 ; J.C.cistrans-NMA DE 366 H N C O 9 180.0 10.46000 2 ; JCC,7,(1986),230 367 CT S S CT 9 0.0 14.64400 2 ; JCC,7,(1986),230 368 CT S S CT 9 0.0 2.51040 3 ; JCC,7,(1986),230 369 OS CT CT OS 9 0.0 4.18400 2 ; pucker anal (93') 370 OS CT CT OS 9 0.0 0.60250 3 ; JCC,7,(1986),230 371 OS CT CT OH 9 0.0 4.18400 2 ; pucker anal (93') 372 OS CT CT OH 9 0.0 0.60250 3 ; JCC,7,(1986),230 373 OH CT CT OH 9 0.0 4.18400 2 ; check glicolWC? puc 374 OH CT CT OH 9 0.0 0.60250 3 ; JCC,7,(1986),230 375 OH P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2 376 OH P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230 377 OS P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2 378 OS P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230 379 OS CT N* CK 9 0.0 10.46000 1 ; sugar frag calc (PC) 380 OS CT N* CK 9 180.0 2.09200 2 ; sugar frag calc (PC) 381 OS CT N* CM 9 0.0 10.46000 1 ; sugar frag calc (PC) 382 OS CT N* CM 9 180.0 2.09200 2 ; sugar frag calc (PC) 383 X C CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6 384 X C CB X 9 180.0 12.55200 2 ; intrpol.bsd.on C6H6 385 X C CM X 9 180.0 9.10020 2 ; intrpol.bsd.on C6H6 386 X C N* X 9 180.0 6.06680 2 ; JCC,7,(1986),230 387 X C NA X 9 180.0 5.64840 2 ; JCC,7,(1986),230 388 X C NC X 9 180.0 16.73600 2 ; JCC,7,(1986),230 389 X C OH X 9 180.0 3.76560 2 ; JCC,7,(1986),230 390 X C CT X 9 0.0 0.00000 2 ; JCC,7,(1986),230 391 X CA CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6 392 X CA CB X 9 180.0 14.64400 2 ; intrpol.bsd.on C6H6 393 X CA CM X 9 180.0 10.66920 2 ; intrpol.bsd.on C6H6 394 X CA CT X 9 0.0 0.00000 2 ; JCC,7,(1986),230 395 X CA N2 X 9 180.0 10.04160 2 ; reinterpolated 93' 396 X CA NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230 397 X CA NC X 9 180.0 20.08320 2 ; JCC,7,(1986),230 398 X CB CB X 9 180.0 22.80280 2 ; intrpol.bsd.on C6H6 399 X CB N* X 9 180.0 6.90360 2 ; JCC,7,(1986),230 400 X CB NB X 9 180.0 10.66920 2 ; JCC,7,(1986),230 401 X CB NC X 9 180.0 17.36360 2 ; JCC,7,(1986),230 402 X CK N* X 9 180.0 7.11280 2 ; JCC,7,(1986),230 403 X CK NB X 9 180.0 41.84000 2 ; JCC,7,(1986),230 404 X CM CM X 9 180.0 27.82360 2 ; intrpol.bsd.on C6H6 405 X CM CT X 9 0.0 0.00000 3 ; JCC,7,(1986),230 406 X CM N* X 9 180.0 7.74040 2 ; JCC,7,(1986),230 407 X CQ NC X 9 180.0 28.45120 2 ; JCC,7,(1986),230 408 X CT CT X 9 0.0 0.65084 3 ; JCC,7,(1986),230 409 X CT N X 9 0.0 0.00000 2 ; JCC,7,(1986),230 410 X CT N* X 9 0.0 0.00000 2 ; JCC,7,(1986),230 411 X CT N2 X 9 0.0 0.00000 3 ; JCC,7,(1986),230 412 X CT OH X 9 0.0 0.69733 3 ; JCC,7,(1986),230 413 X CT OS X 9 0.0 1.60387 3 ; JCC,7,(1986),230 414 X OH P X 9 0.0 1.04600 3 ; JCC,7,(1986),230 415 X OS P X 9 0.0 1.04600 3 ; JCC,7,(1986),230 416 X C N X 9 180.0 10.46000 2 ; AA|check Wendy?&NMA 417 X CT N3 X 9 0.0 0.65084 3 ; JCC,7,(1986),230 418 X CT S X 9 0.0 1.39467 3 ; JCC,7,(1986),230 419 X CT SH X 9 0.0 1.04600 3 ; JCC,7,(1986),230 420 X C* CB X 9 180.0 7.00820 2 ; intrpol.bsd.onC6H6aa 421 X C* CT X 9 0.0 0.00000 2 ; JCC,7,(1986),230 422 X C* CW X 9 180.0 27.30060 2 ; intrpol.bsd.on C6H6 423 X CA CN X 9 180.0 15.16700 2 ; reinterpolated 93' 424 X CB CN X 9 180.0 12.55200 2 ; reinterpolated 93' 425 X CC CT X 9 0.0 0.00000 2 ; JCC,7,(1986),230 426 X CC CV X 9 180.0 21.54760 2 ; intrpol.bsd.on C6H6 427 X CC CW X 9 180.0 22.48900 2 ; intrpol.bsd.on C6H6 428 X CC NA X 9 180.0 5.85760 2 ; JCC,7,(1986),230 429 X CC NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230 430 X CN NA X 9 180.0 6.38060 2 ; reinterpolated 93' 431 X CR NA X 9 180.0 9.72780 2 ; JCC,7,(1986),230 432 X CR NB X 9 180.0 20.92000 2 ; JCC,7,(1986),230 433 X CV NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230 434 X CW NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230 435