[ bondtypes ] ; i j func b0 kb C C 1 0.1525 259408.0 ; new99 C OS 1 0.1323 376560.0 ; new99 C H4 1 0.1080 307105.6 ; new99 C H5 1 0.1080 307105.6 ; new99 CA OH 1 0.1364 376560.0 ; new99 CM OS 1 0.1240 401664.0 ; new99 Cl CT 1 0.1766 194137.6 ; new99 Br CT 1 0.1944 133051.2 ; new99 I CT 1 0.2166 123846.4 ; new99 F CA 1 0.1359 323004.8 ; new99 Cl CA 1 0.1727 161502.4 ; new99 I CA 1 0.2075 143092.8 ; new99 Br CA 1 0.1890 143929.6 ; new99 OW HW 1 0.09572 462750.4 ; P water HW HW 1 0.15136 462750.4 ; P water C CA 1 0.14090 392459.2 ; 7,(1986),230; TYR C CB 1 0.14190 374049.6 ; 7,(1986),230; GUA C CM 1 0.14440 343088.0 ; 7,(1986),230; THY,URA C CT 1 0.15220 265265.6 ; 7,(1986),230; AA C N* 1 0.13830 354803.2 ; 7,(1986),230; CYT,URA C NA 1 0.13880 349782.4 ; 7,(1986),230; GUA.URA C NC 1 0.13580 382417.6 ; 7,(1986),230; CYT C O 1 0.12290 476976.0 ; 7,(1986),230; AA,CYT,GUA,THY,URA C O2 1 0.12500 548940.8 ; 7,(1986),230; GLU,ASP C OH 1 0.13640 376560.0 ; 7,(1986),230; TYR CA CA 1 0.14000 392459.2 ; 7,(1986),230; BENZENE,PHE,TRP,TYR CA CB 1 0.14040 392459.2 ; 7,(1986),230; ADE,TRP CA CM 1 0.14330 357313.6 ; 7,(1986),230; CYT CA CT 1 0.15100 265265.6 ; 7,(1986),230; PHE,TYR CA HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; PHE,TRP,TYR CA H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; no assigned CA N2 1 0.13400 402500.8 ; 7,(1986),230; ARG,CYT,GUA CA NA 1 0.13810 357313.6 ; 7,(1986),230; GUA CA NC 1 0.13390 404174.4 ; 7,(1986),230; ADE,CYT,GUA CB CB 1 0.13700 435136.0 ; 7,(1986),230; ADE,GUA CB N* 1 0.13740 364844.8 ; 7,(1986),230; ADE,GUA CB NB 1 0.13910 346435.2 ; 7,(1986),230; ADE,GUA CB NC 1 0.13540 385764.8 ; 7,(1986),230; ADE,GUA CK H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE,GUA CK N* 1 0.13710 368192.0 ; 7,(1986),230; ADE,GUA CK NB 1 0.13040 442667.2 ; 7,(1986),230; ADE,GUA CM CM 1 0.13500 459403.2 ; 7,(1986),230; CYT,THY,URA CM CT 1 0.15100 265265.6 ; 7,(1986),230; THY CM HA 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA CM H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; CYT,URA CM H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; not assigned CM N* 1 0.13650 374886.4 ; 7,(1986),230; CYT,THY,URA CQ H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; ADE CQ NC 1 0.13240 420073.6 ; 7,(1986),230; ADE CT CT 1 0.15260 259408.0 ; 7,(1986),230; AA, SUGARS CT HC 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, SUGARS CT H1 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; AA, RIBOSE CT H2 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; SUGARS CT H3 1 0.10900 284512.0 ; ged from 331 bsd on NMA nmodes; not assigned CT HP 1 0.10900 284512.0 ; nged from 331; AA-lysine, methyl ammonium cation CT N* 1 0.14750 282001.6 ; 7,(1986),230; ADE,CYT,GUA,THY,URA CT N2 1 0.14630 282001.6 ; 7,(1986),230; ARG CT OH 1 0.14100 267776.0 ; 7,(1986),230; SUGARS CT OS 1 0.14100 267776.0 ; 7,(1986),230; NUCLEIC ACIDS H N2 1 0.10100 363171.2 ; 7,(1986),230; ADE,CYT,GUA,ARG H N* 1 0.10100 363171.2 ; plain unmethylated bases ADE,CYT,GUA,ARG H NA 1 0.10100 363171.2 ; 7,(1986),230; GUA,URA,HIS HO OH 1 0.09600 462750.4 ; 7,(1986),230; SUGARS,SER,TYR HO OS 1 0.09600 462750.4 ; 7,(1986),230; NUCLEOTIDE ENDS O2 P 1 0.14800 439320.0 ; 7,(1986),230; NA PHOSPHATES OH P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES OS P 1 0.16100 192464.0 ; 7,(1986),230; NA PHOSPHATES C* HC 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes, not needed AA C N 1 0.13350 410032.0 ; 7,(1986),230; AA C* CB 1 0.14590 324678.4 ; 7,(1986),230; TRP C* CT 1 0.14950 265265.6 ; 7,(1986),230; TRP C* CW 1 0.13520 456892.8 ; 7,(1986),230; TRP CA CN 1 0.14000 392459.2 ; 7,(1986),230; TRP CB CN 1 0.14190 374049.6 ; 7,(1986),230; TRP CC CT 1 0.15040 265265.6 ; 7,(1986),230; HIS CC CV 1 0.13750 428441.6 ; 7,(1986),230; HIS(delta) CC CW 1 0.13710 433462.4 ; 7,(1986),230; HIS(epsilon) CC NA 1 0.13850 353129.6 ; 7,(1986),230; HIS CC NB 1 0.13940 343088.0 ; 7,(1986),230; HIS CN NA 1 0.13800 358150.4 ; 7,(1986),230; TRP CR H5 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS CR NA 1 0.13430 399153.6 ; 7,(1986),230; HIS CR NB 1 0.13350 408358.4 ; 7,(1986),230; HIS CT N 1 0.14490 282001.6 ; 7,(1986),230; AA CT N3 1 0.14710 307105.6 ; 7,(1986),230; LYS CT S 1 0.18100 189953.6 ; ged from 222.0 based on dimethylS nmodes CT SH 1 0.18100 198321.6 ; ged from 222.0 based on methanethiol nmodes CV H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes; HIS CV NB 1 0.13940 343088.0 ; 7,(1986),230; HIS CW H4 1 0.10800 307105.6 ; ged from 340. bsd on C6H6 nmodes;HIS(epsilon,+) CW NA 1 0.13810 357313.6 ; 7,(1986),230; HIS,TRP H N 1 0.10100 363171.2 ; 7,(1986),230; AA H N3 1 0.10100 363171.2 ; 7,(1986),230; LYS HS SH 1 0.13360 229283.2 ; 7,(1986),230; CYS S S 1 0.20380 138908.8 ; 7,(1986),230; CYX (SCHERAGA) CT F 1 0.13800 307105.6 ; 13,(1992),963;CF4; R0=1.332 FOR CHF3 [ constrainttypes ] ; this section is implemented manually from bond & angle values ; constraints for rigid CH3 groups MCH3 CT 2 0.166426 MCH3 S 2 0.193875 MCH3 MCH3 2 0.092163 ; constraints for rigid NH3 groups MNH3 CT 2 0.158254 MNH3 MNH3 2 0.080229 ; angle-derived constraints for OH and SH groups in proteins ; The constraint A-C is calculated from the angle A-B-C and bonds A-B, B-C. C HO 2 0.195074 CA HO 2 0.195074 CT HO 2 0.194132 CT HS 2 0.235935 [ angletypes ] ; i j k func th0 cth HW OW HW 1 104.520 836.800 ; TIP3P water HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds) C C O 1 120.000 669.440 ; new99 C C OH 1 120.000 669.440 ; new99 CT C CT 1 117.000 527.184 ; new99 CT C OS 1 115.000 669.440 ; new99 O C OS 1 125.000 669.440 ; new99 H4 C C 1 120.000 418.400 ; new99 H4 C CM 1 115.000 418.400 ; new99 H4 C CT 1 115.000 418.400 ; new99 H4 C O 1 120.000 418.400 ; new99 H4 C OH 1 120.000 418.400 ; new99 H5 C N 1 120.000 418.400 ; new99 H5 C O 1 119.000 418.400 ; new99 H5 C OH 1 107.000 418.400 ; new99 H5 C OS 1 107.000 418.400 ; new99 CA CA OH 1 120.000 585.760 ; new99 CA OH HO 1 113.000 418.400 ; new99 F CA CA 1 121.000 585.760 ; new99 Cl CA CA 1 118.800 585.760 ; new99 Br CA CA 1 118.800 585.760 ; new99 I CA CA 1 118.800 585.760 ; new99 CM CM OS 1 125.000 669.440 ; new99 H4 CM OS 1 113.000 418.400 ; new99 HA CM HA 1 120.000 292.880 ; new99 HA CM CT 1 120.000 418.400 ; new99 H1 CT CM 1 109.500 418.400 ; new99 HC CT CM 1 109.500 418.400 ; new99 C CT OS 1 109.500 502.080 ; new99 CM CT CT 1 111.000 527.184 ; new99 CM CT OS 1 109.500 418.400 ; new99 CT CT CA 1 114.000 527.184 ; new99 OS CT OS 1 101.000 502.080 ; new99 F CT CT 1 109.000 418.400 ; new99 F CT H2 1 109.500 418.400 ; new99 Cl CT CT 1 108.500 418.400 ; new99 Cl CT H1 1 108.500 418.400 ; new99 Br CT CT 1 108.000 418.400 ; new99 Br CT H1 1 106.500 418.400 ; new99 I CT CT 1 106.000 418.400 ; new99 CB C NA 1 111.300 585.760 ; NA CB C O 1 128.800 669.440 ; CM C NA 1 114.100 585.760 ; CM C O 1 125.300 669.440 ; CT C O 1 120.400 669.440 ; CT C O2 1 117.000 585.760 ; CT C OH 1 110.000 669.440 ; new99 N* C NA 1 115.400 585.760 ; N* C NC 1 118.600 585.760 ; N* C O 1 120.900 669.440 ; NA C O 1 120.600 669.440 ; NC C O 1 122.500 669.440 ; CT C N 1 116.600 585.760 ; AA general N C O 1 122.900 669.440 ; AA general O C O 1 126.000 669.440 ; AA COO- terminal residues O2 C O2 1 126.000 669.440 ; AA GLU (SCH JPC 79,2379) O C OH 1 120.000 669.440 ; CA C CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA tyr CA C OH 1 120.000 585.760 ; AA tyr C CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes CA CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes CA CA CB 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes CA CA CT 1 120.000 585.760 ; CA CA HA 1 120.000 418.400 ; new99 CA CA H4 1 120.000 418.400 ; new99 CB CA HA 1 120.000 418.400 ; new99 CB CA H4 1 120.000 418.400 ; new99 CB CA N2 1 123.500 585.760 ; CB CA NC 1 117.300 585.760 ; CM CA N2 1 120.100 585.760 ; CM CA NC 1 121.500 585.760 ; N2 CA NA 1 116.000 585.760 ; N2 CA NC 1 119.300 585.760 ; NA CA NC 1 123.300 585.760 ; C CA HA 1 120.000 418.400 ; new99 tyr N2 CA N2 1 120.000 585.760 ; AA arg CN CA HA 1 120.000 418.400 ; new99 trp CA CA CN 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp C CB CB 1 119.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA gua C CB NB 1 130.000 585.760 ; CA CB CB 1 117.300 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA ade CA CB NB 1 132.400 585.760 ; CB CB N* 1 106.200 585.760 ; CB CB NB 1 110.400 585.760 ; CB CB NC 1 127.700 585.760 ; N* CB NC 1 126.200 585.760 ; C* CB CA 1 134.900 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp C* CB CN 1 108.800 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp CA CB CN 1 116.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp H5 CK N* 1 123.050 418.400 ; new99 H5 CK NB 1 123.050 418.400 ; new99 N* CK NB 1 113.900 585.760 ; C CM CM 1 120.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA thy C CM CT 1 119.700 585.760 ; C CM HA 1 119.700 418.400 ; new99 C CM H4 1 119.700 418.400 ; new99 CA CM CM 1 117.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA cyt CA CM HA 1 123.300 418.400 ; new99 CA CM H4 1 123.300 418.400 ; new99 CM CM CT 1 119.700 585.760 ; CM CM HA 1 119.700 418.400 ; new99 CM CM H4 1 119.700 418.400 ; new99 CM CM N* 1 121.200 585.760 ; H4 CM N* 1 119.100 418.400 ; new99 H5 CQ NC 1 115.450 418.400 ; new99 NC CQ NC 1 129.100 585.760 ; CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes CT CT CT 1 109.500 334.720 ; CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes CT CT N* 1 109.500 418.400 ; CT CT OH 1 109.500 418.400 ; CT CT OS 1 109.500 418.400 ; HC CT HC 1 109.500 292.880 ; H1 CT H1 1 109.500 292.880 ; HP CT HP 1 109.500 292.880 ; AA lys, ch3nh4+ H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes N* CT OS 1 109.500 418.400 ; H1 CT N 1 109.500 418.400 ; AA general changed based on NMA nmodes C CT H1 1 109.500 418.400 ; AA general changed based on NMA nmodes C CT HP 1 109.500 418.400 ; AA zwitterion changed based on NMA nmodes H1 CT S 1 109.500 418.400 ; AA cys changed based on NMA nmodes H1 CT SH 1 109.500 418.400 ; AA cyx changed based on NMA nmodes CT CT S 1 114.700 418.400 ; AA cyx (SCHERAGA JPC 79,1428) CT CT SH 1 108.600 418.400 ; AA cys H2 CT H2 1 109.500 292.880 ; AA lys H1 CT N2 1 109.500 418.400 ; AA arg changed based on NMA nmodes HP CT N3 1 109.500 418.400 ; AA lys, ch3nh3+, changed based on NMA nmodes CA CT CT 1 114.000 527.184 ; AA phe tyr (SCH JPC 79,2379) C CT HC 1 109.500 418.400 ; AA gln changed based on NMA nmodes C CT N 1 110.100 527.184 ; AA general CT CT N2 1 111.200 669.440 ; AA arg (JCP 76, 1439) CT CT N 1 109.700 669.440 ; AA ala, general (JACS 94, 2657) C CT CT 1 111.100 527.184 ; AA general CA CT HC 1 109.500 418.400 ; AA tyr changed based on NMA nmodes CT CT N3 1 111.200 669.440 ; AA lys (JCP 76, 1439) CC CT CT 1 113.100 527.184 ; AA his CC CT HC 1 109.500 418.400 ; AA his changed based on NMA nmodes C CT N3 1 111.200 669.440 ; AA amino terminal residues C* CT CT 1 115.600 527.184 ; AA trp C* CT HC 1 109.500 418.400 ; AA trp changed based on NMA nmodes CT CC NA 1 120.000 585.760 ; AA his CT CC CV 1 120.000 585.760 ; AA his CT CC NB 1 120.000 585.760 ; AA his CV CC NA 1 120.000 585.760 ; AA his CW CC NA 1 120.000 585.760 ; AA his CW CC NB 1 120.000 585.760 ; AA his CT CC CW 1 120.000 585.760 ; AA his H5 CR NA 1 120.000 418.400 ; new99 his H5 CR NB 1 120.000 418.400 ; new99 his NA CR NA 1 120.000 585.760 ; AA his NA CR NB 1 120.000 585.760 ; AA his CC CV H4 1 120.000 418.400 ; new99 his CC CV NB 1 120.000 585.760 ; AA his H4 CV NB 1 120.000 418.400 ; new99 his CC CW H4 1 120.000 418.400 ; new99 his CC CW NA 1 120.000 585.760 ; AA his H4 CW NA 1 120.000 418.400 ; new99 his C* CW H4 1 120.000 418.400 ; new99 trp C* CW NA 1 108.700 585.760 ; AA trp CT C* CW 1 125.000 585.760 ; AA trp CB C* CT 1 128.600 585.760 ; AA trp CB C* CW 1 106.400 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp CA CN NA 1 132.800 585.760 ; AA trp CB CN NA 1 104.400 585.760 ; AA trp CA CN CB 1 122.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp C N CT 1 121.900 418.400 ; AA general C N H 1 120.000 418.400 ; new99 general, gln, asn,changed based on NMA nmodes CT N H 1 118.040 418.400 ; new99 general, changed based on NMA nmodes CT N CT 1 118.000 418.400 ; AA pro (DETAR JACS 99,1232) H N H 1 120.000 292.880 ; ade,cyt,gua,gln,asn ** C N* CM 1 121.600 585.760 ; C N* CT 1 117.600 585.760 ; C N* H 1 119.200 418.400 ; new99 CB N* CK 1 105.400 585.760 ; CB N* CT 1 125.800 585.760 ; CB N* H 1 125.800 418.400 ; new99 CK N* CT 1 128.800 585.760 ; CK N* H 1 128.800 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes CM N* CT 1 121.200 585.760 ; CM N* H 1 121.200 418.400 ; new99 for unmethylated n.a. bases,chngd bsd NMA nmodes CA N2 H 1 120.000 418.400 ; new99 H N2 H 1 120.000 292.880 ; CT N2 H 1 118.400 418.400 ; new99 arg CA N2 CT 1 123.200 418.400 ; AA arg CT N3 H 1 109.500 418.400 ; AA lys, changed based on NMA nmodes CT N3 CT 1 109.500 418.400 ; AA pro/nt H N3 H 1 109.500 292.880 ; AA lys, AA(end) C NA C 1 126.400 585.760 ; C NA CA 1 125.200 585.760 ; C NA H 1 116.800 418.400 ; new99 CA NA H 1 118.000 418.400 ; new99 CC NA CR 1 120.000 585.760 ; AA his CC NA H 1 120.000 418.400 ; new99 his CR NA CW 1 120.000 585.760 ; AA his CR NA H 1 120.000 418.400 ; new99 his CW NA H 1 120.000 418.400 ; new99 his CN NA CW 1 111.600 585.760 ; AA trp CN NA H 1 123.100 418.400 ; new99 trp CB NB CK 1 103.800 585.760 ; CC NB CR 1 117.000 585.760 ; AA his CR NB CV 1 117.000 585.760 ; AA his C NC CA 1 120.500 585.760 ; CA NC CB 1 112.200 585.760 ; CA NC CQ 1 118.600 585.760 ; CB NC CQ 1 111.000 585.760 ; C OH HO 1 113.000 418.400 ; new99 CT OH HO 1 108.500 460.240 ; HO OH P 1 108.500 376.560 ; CT OS CT 1 109.500 502.080 ; CT OS P 1 120.500 836.800 ; P OS P 1 120.500 836.800 ; O2 P OH 1 108.230 376.560 ; O2 P O2 1 119.900 1171.520 ; O2 P OS 1 108.230 836.800 ; OH P OS 1 102.600 376.560 ; OS P OS 1 102.600 376.560 ; CT S CT 1 98.900 518.816 ; AA met CT S S 1 103.700 569.024 ; AA cyx (SCHERAGA JPC 79,1428) CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes HS SH HS 1 92.070 292.880 ; AA cys F CT F 1 109.100 644.336 ; JCC,13,(1992),963; F CT H1 1 109.500 418.400 ; new99 N C N 1 120.000 585.760 ; Added for Urea (same as N2-CA-N2) - EJS [ dihedraltypes ] ;i j k l func phase kd pn CA CA CA OH 4 180.00 4.60240 2 ; new99 H5 O C OH 4 180.00 4.60240 2 ; new99 H5 O C OS 4 180.00 4.60240 2 ; new99 CM CT CM HA 4 180.00 4.60240 2 ; new99 CA CA CA Br 4 180.00 4.60240 2 ; new99 CM H4 C O 4 180.00 4.60240 2 ; new99 C CT N H 4 180.00 4.60240 2 ; new99 C CT N O 4 180.00 4.60240 2 ; new99 CB CK N* CT 4 180.00 4.18400 2 ; CK CB N* CT 4 180.00 4.18400 2 ; C CM N* CT 4 180.00 4.18400 2 ; dac guess, 9/94 CT N* C CM 4 180.00 4.18400 2 ; CM C CM CT 4 180.00 4.60240 2 ; CT O C OH 4 180.00 43.93200 2 ; NA CV CC CT 4 180.00 4.60240 2 ; NB CW CC CT 4 180.00 4.60240 2 ; NA CW CC CT 4 180.00 4.60240 2 ; CW CB C* CT 4 180.00 4.60240 2 ; CA CA CA CT 4 180.00 4.60240 2 ; C CM CM CT 4 180.00 4.60240 2 ; dac guess, 9/94 NC CM CA N2 4 180.00 4.60240 2 ; dac guess, 9/94 CB NC CA N2 4 180.00 4.60240 2 ; dac, 10/94 NA NC CA N2 4 180.00 4.60240 2 ; dac, 10/94 CA CA C OH 4 180.00 4.60240 2 ; CT CV CC NA 4 180.00 4.60240 2 ; CT CW CC NB 4 180.00 4.60240 2 ; CT CW CC NA 4 180.00 4.60240 2 ; CB CT C* CW 4 180.00 4.60240 2 ; CM N2 CA NC 4 180.00 4.60240 2 ; CB N2 CA NC 4 180.00 4.60240 2 ; N2 NA CA NC 4 180.00 4.60240 2 ; N N C O 4 180.00 43.93200 2 ; urea X O2 C O2 4 180.00 43.93200 2 ; JCC,7,(1986),230 X N2 CA N2 4 180.00 43.93200 2 ; JCC,7,(1986),230 X CT N CT 4 180.00 4.18400 2 ; JCC,7,(1986),230 X X C O 4 180.00 43.93200 2 ; JCC,7,(1986),230 X X N H 4 180.00 4.18400 2 ; JCC,7,(1986),230 X X N2 H 4 180.00 4.18400 2 ; JCC,7,(1986),230 X X NA H 4 180.00 4.18400 2 ; JCC,7,(1986),230 X X CA HA 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes X X CW H4 4 180.00 4.60240 2 ; X X CR H5 4 180.00 4.60240 2 ; X X CV H4 4 180.00 4.60240 2 ; X X CQ H5 4 180.00 4.60240 2 ; X X CK H5 4 180.00 4.60240 2 ; X X CM H4 4 180.00 4.60240 2 ; X X CM HA 4 180.00 4.60240 2 ; X X CA H4 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes X X CA H5 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes [ dihedraltypes ] ;i j k l func CT CT OS CT 9 0.0 1.60247 3 ; CT CT OS CT 9 180.0 0.41840 2 ; C N CT C 9 180.0 3.55640 2 ; C N CT C 9 0.0 3.34720 1 ; N CT C N 9 180.0 7.11280 1 ; N CT C N 9 180.0 8.36800 2 ; CT CT N C 9 180.0 2.09200 4 ; phi,psi,parm94 CT CT N C 9 180.0 0.62760 3 ; phi,psi,parm94 CT CT N C 9 0.0 2.21752 1 ; phi,psi,parm94 CT CT C N 9 0.0 0.41840 4 ; phi,psi,parm94 CT CT C N 9 0.0 0.29288 2 ; phi,psi,parm94 H N C O 9 180.0 10.46000 2 ; JCC,7,(1986),230 H N C O 9 0.0 8.36800 1 ; J.C.cistrans-NMA DE CT S S CT 9 0.0 14.64400 2 ; JCC,7,(1986),230 CT S S CT 9 0.0 2.51040 3 ; JCC,7,(1986),230 OS CT CT OS 9 0.0 0.60250 3 ; parm98, TC,PC,PAK OS CT CT OS 9 0.0 4.91620 2 ; Piotr et al. OS CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK OS CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK OH CT CT OH 9 0.0 0.60250 3 ; parm98, TC,PC,PAK OH CT CT OH 9 0.0 4.91620 2 ; parm98, TC,PC,PAK OH P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230 OH P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2 OS P OS CT 9 0.0 1.04600 3 ; JCC,7,(1986),230 OS P OS CT 9 0.0 5.02080 2 ; gg> ene.631g*/mp2 OS CT N* CK 9 0.0 10.46000 1 ; parm98, TC,PC,PAK OS CT N* CM 9 0.0 10.46000 1 ; parm98, TC,PC,PAK H1 CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999 H1 CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999 HC CT C O 9 0.0 3.34720 1 ; Junmei et al, 1999 HC CT C O 9 180.0 0.33472 3 ; Junmei et al, 1999 HC CT CT HC 9 0.0 0.62760 3 ; Junmei et al, 1999 HC CT CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999 HC CT CM CM 9 180.0 1.58992 3 ; Junmei et al, 1999 HC CT CM CM 9 0.0 4.81160 1 ; Junmei et al, 1999 HO OH CT CT 9 0.0 0.66944 3 ; Junmei et al, 1999 HO OH CT CT 9 0.0 1.04600 1 ; Junmei et al, 1999 HO OH C O 9 180.0 9.62320 2 ; Junmei et al, 1999 HO OH C O 9 0.0 7.94960 1 ; Junmei et al, 1999 CM CM C O 9 180.0 9.10020 2 ; Junmei et al, 1999 CM CM C O 9 0.0 1.25520 3 ; Junmei et al, 1999 CT CM CM CT 9 180.0 27.82360 2 ; Junmei et al, 1999 CT CM CM CT 9 180.0 7.94960 1 ; Junmei et al, 1999 CT CT CT CT 9 0.0 0.75312 3 ; Junmei et al, 1999 CT CT CT CT 9 180.0 1.04600 2 ; Junmei et al, 1999 CT CT CT CT 9 180.0 0.83680 1 ; Junmei et al, 1999 CT CT OS C 9 0.0 1.60247 3 ; Junmei et al, 1999 CT CT OS C 9 180.0 3.34720 1 ; Junmei et al, 1999 CT OS CT OS 9 0.0 0.41840 3 ; Junmei et al, 1999 CT OS CT OS 9 180.0 3.55640 2 ; Junmei et al, 1999 CT OS CT OS 9 180.0 5.64840 1 ; Junmei et al, 1999 O C OS CT 9 180.0 11.29680 2 ; Junmei et al, 1999 O C OS CT 9 180.0 5.85760 1 ; Junmei et al, 1999 F CT CT F 9 180.0 5.02080 1 ; Junmei et al, 1999 Cl CT CT Cl 9 180.0 1.88280 1 ; Junmei et al, 1999 Br CT CT Br 9 0.0 0.00000 0 ; Junmei et al, 1999 H1 CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999 H1 CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999 H1 CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999 H1 CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999 H1 CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999 HC CT CT OS 9 0.0 1.04600 1 ; Junmei et al, 1999 HC CT CT OH 9 0.0 1.04600 1 ; Junmei et al, 1999 HC CT CT F 9 0.0 0.79496 1 ; Junmei et al, 1999 HC CT CT Cl 9 0.0 1.04600 1 ; Junmei et al, 1999 HC CT CT Br 9 0.0 2.30120 1 ; Junmei et al, 1999 CT OS CT N* 9 0.0 1.60247 3 ; parm98.dat, TC,PC,PAK CT OS CT N* 9 0.0 2.71960 2 ; Piotr et al. X C C X 9 180.0 15.16700 2 ; Junmei et al, 1999 X C O X 9 180.0 11.71520 2 ; Junmei et al, 1999 X C OS X 9 180.0 11.29680 2 ; Junmei et al, 1999 X CA OH X 9 180.0 3.76560 2 ; Junmei et al, 99 X CM OS X 9 180.0 4.39320 2 ; Junmei et al, 1999 X C CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6 X C CB X 9 180.0 12.55200 2 ; intrpol.bsd.on C6H6 X C CM X 9 180.0 9.10020 2 ; intrpol.bsd.on C6H6 X C N* X 9 180.0 6.06680 2 ; JCC,7,(1986),230 X C NA X 9 180.0 5.64840 2 ; JCC,7,(1986),230 X C NC X 9 180.0 16.73600 2 ; JCC,7,(1986),230 X C OH X 9 180.0 9.62320 2 ; Junmei et al, 1999 X C CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 X CA CA X 9 180.0 15.16700 2 ; intrpol.bsd.on C6H6 X CA CB X 9 180.0 14.64400 2 ; intrpol.bsd.on C6H6 X CA CM X 9 180.0 10.66920 2 ; intrpol.bsd.on C6H6 X CA CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 X CA N2 X 9 180.0 10.04160 2 ; reinterpolated 93' X CA NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230 X CA NC X 9 180.0 20.08320 2 ; JCC,7,(1986),230 X CB CB X 9 180.0 22.80280 2 ; intrpol.bsd.on C6H6 X CB N* X 9 180.0 6.90360 2 ; JCC,7,(1986),230 X CB NB X 9 180.0 10.66920 2 ; JCC,7,(1986),230 X CB NC X 9 180.0 17.36360 2 ; JCC,7,(1986),230 X CK N* X 9 180.0 7.11280 2 ; JCC,7,(1986),230 X CK NB X 9 180.0 41.84000 2 ; JCC,7,(1986),230 X CM CM X 9 180.0 27.82360 2 ; intrpol.bsd.on C6H6 X CM CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 X CM N* X 9 180.0 7.74040 2 ; JCC,7,(1986),230 X CQ NC X 9 180.0 28.45120 2 ; JCC,7,(1986),230 X CT CT X 9 0.0 0.65084 3 ; JCC,7,(1986),230 X CT N X 9 0.0 0.00000 0 ; JCC,7,(1986),230 X CT N* X 9 0.0 0.00000 0 ; JCC,7,(1986),230 X CT N2 X 9 0.0 0.00000 0 ; JCC,7,(1986),230 X CT OH X 9 0.0 0.69733 3 ; JCC,7,(1986),230 X CT OS X 9 0.0 1.60387 3 ; JCC,7,(1986),230 X OH P X 9 0.0 1.04600 3 ; JCC,7,(1986),230 X OS P X 9 0.0 1.04600 3 ; JCC,7,(1986),230 X C N X 9 180.0 10.46000 2 ; AA,NMA X CT N3 X 9 0.0 0.65084 3 ; JCC,7,(1986),230 X CT S X 9 0.0 1.39467 3 ; JCC,7,(1986),230 X CT SH X 9 0.0 1.04600 3 ; JCC,7,(1986),230 X C* CB X 9 180.0 7.00820 2 ; intrpol.bsd.onC6H6aa X C* CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 X C* CW X 9 180.0 27.30060 2 ; intrpol.bsd.on C6H6 X CA CN X 9 180.0 15.16700 2 ; reinterpolated 93' X CB CN X 9 180.0 12.55200 2 ; reinterpolated 93' X CC CT X 9 0.0 0.00000 0 ; JCC,7,(1986),230 X CC CV X 9 180.0 21.54760 2 ; intrpol.bsd.on C6H6 X CC CW X 9 180.0 22.48900 2 ; intrpol.bsd.on C6H6 X CC NA X 9 180.0 5.85760 2 ; JCC,7,(1986),230 X CC NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230 X CN NA X 9 180.0 6.38060 2 ; reinterpolated 93' X CR NA X 9 180.0 9.72780 2 ; JCC,7,(1986),230 X CR NB X 9 180.0 20.92000 2 ; JCC,7,(1986),230 X CV NB X 9 180.0 10.04160 2 ; JCC,7,(1986),230 X CW NA X 9 180.0 6.27600 2 ; JCC,7,(1986),230