| blob | c9d59f2bb57eb62788d1f7e75565caf51281f64c |
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
89 [ constrainttypes ]
90 ; this section is implemented manually from bond & angle values
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
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
109 [ angletypes ]
110 ; i j k func th0 cth
111 HW OW HW 1 104.520 836.800 ; TIP3P water
112 HW HW OW 1 127.740 0.000 ; (found in crystallographic water with 3 bonds)
113 CB C NA 1 111.300 585.760 ; NA
114 CB C O 1 128.800 669.440 ;
115 CM C NA 1 114.100 585.760 ;
116 CM C O 1 125.300 669.440 ;
117 CT C O 1 120.400 669.440 ;
118 CT C O2 1 117.000 585.760 ;
119 CT C OH 1 117.000 585.760 ;
120 N* C NA 1 115.400 585.760 ;
121 N* C NC 1 118.600 585.760 ;
122 N* C O 1 120.900 669.440 ;
123 NA C O 1 120.600 669.440 ;
124 NC C O 1 122.500 669.440 ;
125 CT C N 1 116.600 585.760 ; AA general
126 N C O 1 122.900 669.440 ; AA general
127 O C O 1 126.000 669.440 ; AA COO- terminal residues
128 O2 C O2 1 126.000 669.440 ; AA GLU (SCH JPC 79,2379)
129 O C OH 1 126.000 669.440 ;
130 CA C CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA tyr
131 CA C OH 1 120.000 585.760 ; AA tyr
132 C CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
133 CA CA CA 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
134 CA CA CB 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes
135 CA CA CT 1 120.000 585.760 ;
136 CA CA HA 1 120.000 292.880 ;
137 CA CA H4 1 120.000 292.880 ;
138 CB CA HA 1 120.000 292.880 ;
139 CB CA H4 1 120.000 292.880 ;
140 CB CA N2 1 123.500 585.760 ;
141 CB CA NC 1 117.300 585.760 ;
142 CM CA N2 1 120.100 585.760 ;
143 CM CA NC 1 121.500 585.760 ;
144 N2 CA NA 1 116.000 585.760 ;
145 N2 CA NC 1 119.300 585.760 ;
146 NA CA NC 1 123.300 585.760 ;
147 C CA HA 1 120.000 292.880 ; AA tyr
148 N2 CA N2 1 120.000 585.760 ; AA arg
149 CN CA HA 1 120.000 292.880 ; AA trp
150 CA CA CN 1 120.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
151 C CB CB 1 119.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA gua
152 C CB NB 1 130.000 585.760 ;
153 CA CB CB 1 117.300 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA ade
154 CA CB NB 1 132.400 585.760 ;
155 CB CB N* 1 106.200 585.760 ;
156 CB CB NB 1 110.400 585.760 ;
157 CB CB NC 1 127.700 585.760 ;
158 N* CB NC 1 126.200 585.760 ;
159 C* CB CA 1 134.900 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
160 C* CB CN 1 108.800 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
161 CA CB CN 1 116.200 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
162 H5 CK N* 1 123.050 292.880 ;
163 H5 CK NB 1 123.050 292.880 ;
164 N* CK NB 1 113.900 585.760 ;
165 C CM CM 1 120.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA thy
166 C CM CT 1 119.700 585.760 ;
167 C CM HA 1 119.700 292.880 ;
168 C CM H4 1 119.700 292.880 ;
169 CA CM CM 1 117.000 527.184 ; changed from 85.0 bsd on C6H6 nmodes; NA cyt
170 CA CM HA 1 123.300 292.880 ;
171 CA CM H4 1 123.300 292.880 ;
172 CM CM CT 1 119.700 585.760 ;
173 CM CM HA 1 119.700 292.880 ;
174 CM CM H4 1 119.700 292.880 ;
175 CM CM N* 1 121.200 585.760 ;
176 H4 CM N* 1 119.100 292.880 ;
177 H5 CQ NC 1 115.450 292.880 ;
178 NC CQ NC 1 129.100 585.760 ;
179 CM CT HC 1 109.500 418.400 ; changed based on NMA nmodes
180 CT CT CT 1 109.500 334.720 ;
181 CT CT HC 1 109.500 418.400 ; changed based on NMA nmodes
182 CT CT H1 1 109.500 418.400 ; changed based on NMA nmodes
183 CT CT H2 1 109.500 418.400 ; changed based on NMA nmodes
184 CT CT HP 1 109.500 418.400 ; changed based on NMA nmodes
185 CT CT N* 1 109.500 418.400 ;
186 CT CT OH 1 109.500 418.400 ;
187 CT CT OS 1 109.500 418.400 ;
188 HC CT HC 1 109.500 292.880 ;
189 H1 CT H1 1 109.500 292.880 ;
190 HP CT HP 1 109.500 292.880 ; AA lys, ch3nh4+
191 H2 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
192 H1 CT N* 1 109.500 418.400 ; changed based on NMA nmodes
193 H1 CT OH 1 109.500 418.400 ; changed based on NMA nmodes
194 H1 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
195 H2 CT OS 1 109.500 418.400 ; changed based on NMA nmodes
196 N* CT OS 1 109.500 418.400 ;
197 H1 CT N 1 109.500 418.400 ; AA general changed based on NMA nmodes
198 C CT H1 1 109.500 418.400 ; AA general changed based on NMA nmodes
199 C CT HP 1 109.500 418.400 ; AA zwitterion changed based on NMA nmodes
200 H1 CT S 1 109.500 418.400 ; AA cys changed based on NMA nmodes
201 H1 CT SH 1 109.500 418.400 ; AA cyx changed based on NMA nmodes
202 CT CT S 1 114.700 418.400 ; AA cyx (SCHERAGA JPC 79,1428)
203 CT CT SH 1 108.600 418.400 ; AA cys
204 H2 CT H2 1 109.500 292.880 ; AA lys
205 H1 CT N2 1 109.500 418.400 ; AA arg changed based on NMA nmodes
206 HP CT N3 1 109.500 418.400 ; AA lys, ch3nh3+, changed based on NMA nmodes
207 CA CT CT 1 114.000 527.184 ; AA phe tyr (SCH JPC 79,2379)
208 C CT HC 1 109.500 418.400 ; AA gln changed based on NMA nmodes
209 C CT N 1 110.100 527.184 ; AA general
210 CT CT N2 1 111.200 669.440 ; AA arg (JCP 76, 1439)
211 CT CT N 1 109.700 669.440 ; AA ala, general (JACS 94, 2657)
212 C CT CT 1 111.100 527.184 ; AA general
213 CA CT HC 1 109.500 418.400 ; AA tyr changed based on NMA nmodes
214 CT CT N3 1 111.200 669.440 ; AA lys (JCP 76, 1439)
215 CC CT CT 1 113.100 527.184 ; AA his
216 CC CT HC 1 109.500 418.400 ; AA his changed based on NMA nmodes
217 C CT N3 1 111.200 669.440 ; AA amino terminal residues
218 C* CT CT 1 115.600 527.184 ; AA trp
219 C* CT HC 1 109.500 418.400 ; AA trp changed based on NMA nmodes
220 CT CC NA 1 120.000 585.760 ; AA his
221 CT CC CV 1 120.000 585.760 ; AA his
222 CT CC NB 1 120.000 585.760 ; AA his
223 CV CC NA 1 120.000 585.760 ; AA his
224 CW CC NA 1 120.000 585.760 ; AA his
225 CW CC NB 1 120.000 585.760 ; AA his
226 CT CC CW 1 120.000 585.760 ; AA his
227 H5 CR NA 1 120.000 292.880 ; AA his
228 H5 CR NB 1 120.000 292.880 ; AA his
229 NA CR NA 1 120.000 585.760 ; AA his
230 NA CR NB 1 120.000 585.760 ; AA his
231 CC CV H4 1 120.000 292.880 ; AA his
232 CC CV NB 1 120.000 585.760 ; AA his
233 H4 CV NB 1 120.000 292.880 ; AA his
234 CC CW H4 1 120.000 292.880 ; AA his
235 CC CW NA 1 120.000 585.760 ; AA his
236 H4 CW NA 1 120.000 292.880 ; AA his
237 C* CW H4 1 120.000 292.880 ; AA trp
238 C* CW NA 1 108.700 585.760 ; AA trp
239 CT C* CW 1 125.000 585.760 ; AA trp
240 CB C* CT 1 128.600 585.760 ; AA trp
241 CB C* CW 1 106.400 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
242 CA CN NA 1 132.800 585.760 ; AA trp
243 CB CN NA 1 104.400 585.760 ; AA trp
244 CA CN CB 1 122.700 527.184 ; changed from 85.0 bsd on C6H6 nmodes; AA trp
245 C N CT 1 121.900 418.400 ; AA general
246 C N H 1 120.000 251.040 ; AA general, gln, asn,changed based on NMA nmodes
247 CT N H 1 118.040 251.040 ; AA general, changed based on NMA nmodes
248 CT N CT 1 118.000 418.400 ; AA pro (DETAR JACS 99,1232)
249 H N H 1 120.000 292.880 ; ade,cyt,gua,gln,asn **
250 C N* CM 1 121.600 585.760 ;
251 C N* CT 1 117.600 585.760 ;
252 C N* H 1 119.200 251.040 ; changed based on NMA nmodes
253 CB N* CK 1 105.400 585.760 ;
254 CB N* CT 1 125.800 585.760 ;
255 CB N* H 1 125.800 251.040 ; for unmethylated n.a. bases,chngd bsd NMA nmodes
256 CK N* CT 1 128.800 585.760 ;
257 CK N* H 1 128.800 251.040 ; for unmethylated n.a. bases,chngd bsd NMA nmodes
258 CM N* CT 1 121.200 585.760 ;
259 CM N* H 1 121.200 251.040 ; for unmethylated n.a. bases,chngd bsd NMA nmodes
260 CA N2 H 1 120.000 292.880 ;
261 H N2 H 1 120.000 292.880 ;
262 CT N2 H 1 118.400 292.880 ; AA arg
263 CA N2 CT 1 123.200 418.400 ; AA arg
264 CT N3 H 1 109.500 418.400 ; AA lys, changed based on NMA nmodes
265 CT N3 CT 1 109.500 418.400 ; AA pro/nt
266 H N3 H 1 109.500 292.880 ; AA lys, AA(end)
267 C NA C 1 126.400 585.760 ;
268 C NA CA 1 125.200 585.760 ;
269 C NA H 1 116.800 251.040 ; changed based on NMA nmodes
270 CA NA H 1 118.000 251.040 ; changed based on NMA nmodes
271 CC NA CR 1 120.000 585.760 ; AA his
272 CC NA H 1 120.000 251.040 ; AA his, changed based on NMA nmodes
273 CR NA CW 1 120.000 585.760 ; AA his
274 CR NA H 1 120.000 251.040 ; AA his, changed based on NMA nmodes
275 CW NA H 1 120.000 251.040 ; AA his, changed based on NMA nmodes
276 CN NA CW 1 111.600 585.760 ; AA trp
277 CN NA H 1 123.100 251.040 ; AA trp, changed based on NMA nmodes
278 CB NB CK 1 103.800 585.760 ;
279 CC NB CR 1 117.000 585.760 ; AA his
280 CR NB CV 1 117.000 585.760 ; AA his
281 C NC CA 1 120.500 585.760 ;
282 CA NC CB 1 112.200 585.760 ;
283 CA NC CQ 1 118.600 585.760 ;
284 CB NC CQ 1 111.000 585.760 ;
285 C OH HO 1 113.000 292.880 ;
286 CT OH HO 1 108.500 460.240 ;
287 HO OH P 1 108.500 376.560 ;
288 CT OS CT 1 109.500 502.080 ;
289 CT OS P 1 120.500 836.800 ;
290 P OS P 1 120.500 836.800 ;
291 O2 P OH 1 108.230 376.560 ;
292 O2 P O2 1 119.900 1171.520 ;
293 O2 P OS 1 108.230 836.800 ;
294 OH P OS 1 102.600 376.560 ;
295 OS P OS 1 102.600 376.560 ;
296 CT S CT 1 98.900 518.816 ; AA met
297 CT S S 1 103.700 569.024 ; AA cyx (SCHERAGA JPC 79,1428)
298 CT SH HS 1 96.000 359.824 ; changed from 44.0 based on methanethiol nmodes
299 HS SH HS 1 92.070 292.880 ; AA cys
300 F CT F 1 109.100 644.336 ; JCC,13,(1992),963;
301 F CT H1 1 109.500 292.880 ; JCC,13,(1992),963;
302 N C N 1 120.000 585.760 ; Added for Urea (same as N2-CA-N2) - EJS
304 [ dihedraltypes ]
305 ;i j k l func phase kd pn
306 ;impropers treated as propers in GROMACS to use correct AMBER analytical function
307 CB CK N* CT 4 180.00 4.18400 2 ;
308 CK CB N* CT 4 180.00 4.18400 2 ;
309 CM C N* CT 4 180.00 4.18400 2 ; dac guess, 9/94
310 C CM N* CT 4 180.00 4.18400 2 ; dac guess, 9/94
311 CT N* C CM 4 180.00 4.18400 2 ;
312 CM C CM CT 4 180.00 4.60240 2 ;
313 C CM CM CT 4 180.00 4.60240 2 ;
314 CT O C OH 4 180.00 43.93200 2 ;
315 CT CV CC NA 4 180.00 4.60240 2 ;
316 NA CV CC CT 4 180.00 4.60240 2 ;
317 CT CW CC NB 4 180.00 4.60240 2 ;
318 NB CW CC CT 4 180.00 4.60240 2 ;
319 CT CW CC NA 4 180.00 4.60240 2 ;
320 NA CW CC CT 4 180.00 4.60240 2 ;
321 CB CT C* CW 4 180.00 4.60240 2 ;
322 CW CB C* CT 4 180.00 4.60240 2 ;
323 CA CA CA CT 4 180.00 4.60240 2 ;
324 C CM CM CT 4 180.00 4.60240 2 ; dac guess, 9/94
325 CM N2 CA NC 4 180.00 4.60240 2 ; dac guess, 9/94
326 NC CM CA N2 4 180.00 4.60240 2 ; dac guess, 9/94
327 CB N2 CA NC 4 180.00 4.60240 2 ; dac, 10/94
328 CB NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
329 N2 NA CA NC 4 180.00 4.60240 2 ; dac, 10/94
330 NA NC CA N2 4 180.00 4.60240 2 ; dac, 10/94
331 CA CA C OH 4 180.00 4.60240 2 ;
332 N N C O 4 180.00 43.93200 2 ; urea
333 X O2 C O2 4 180.00 43.93200 2 ; JCC,7,(1986),230
334 X N2 CA N2 4 180.00 43.93200 2 ; JCC,7,(1986),230
335 X CT N CT 4 180.00 4.18400 2 ; JCC,7,(1986),230
336 X X C O 4 180.00 43.93200 2 ; JCC,7,(1986),230
337 X X N H 4 180.00 4.18400 2 ; JCC,7,(1986),230
338 X X N2 H 4 180.00 4.18400 2 ; JCC,7,(1986),230
339 X X NA H 4 180.00 4.18400 2 ; JCC,7,(1986),230
340 X X CA HA 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
341 X X CW H4 4 180.00 4.60240 2 ;
342 X X CR H5 4 180.00 4.60240 2 ;
343 X X CV H4 4 180.00 4.60240 2 ;
344 X X CQ H5 4 180.00 4.60240 2 ;
345 X X CK H5 4 180.00 4.60240 2 ;
346 X X CM H4 4 180.00 4.60240 2 ;
347 X X CM HA 4 180.00 4.60240 2 ;
348 X X CA H4 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
349 X X CA H5 4 180.00 4.60240 2 ; bsd.on C6H6 nmodes
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