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# OPLS-AA Forcefield (November 2005)

# Thanks to W. L. Jorgensen for supplying this data.


# Original comments from the file are included in "#--" lines
#
# NOTE:
# Some atom names have been changed to remove symbols:
# '*' -> star (e.g. 'C*' -> 'Cstar')
# '$' -> doll (e.g. 'C$' -> 'Cdoll')
# '=' -> eq (e.g. 'C=' -> 'Ceq')
# Force constants for bond and angle functions are multiplied by two from the original
# parameter set since the harmonic functions in Aten have a pre-factor of 0.5 applied.

# References:
# W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, J. Am. Chem. Soc. 118, 11225-11236 (1996).
# W. L. Jorgensen and N. A. McDonald, Theochem 424, 145-155 (1998).
# W. L. Jorgensen and N. A. McDonald, J. Phys. Chem. B 102, 8049-8059 (1998).
# R. C. Rizzo and W. L. Jorgensen, J. Am. Chem. Soc. 121, 4827-4836 (1999).
# M. L. Price, D. Ostrovsky, and W. L. Jorgensen, J. Comp. Chem. (2001).
# E. K. Watkins and W. L. Jorgensen, J. Phys. Chem. A 105, 4118-4125 (2001).

message ""
message "NOTE: Not all atoms have type descriptions."
message "You should check assigned types to make sure they are correct!"
message "If you add some descriptions in, please let me know so they can be included in the distributed FF."
message ""

name "OPLS-AA (Nov 2005)"


units kcal

# Specification of atom types in forcefield begins here


types
1 H H ""
2 He He ""
3 Li Li ""
4 Be Be ""
5 B B ""
6 C C ""
7 N N ""
8 O O ""
9 F F ""
10 Ne Ne ""
11 Na Na ""
12 Mg Mg ""
13 Al Al ""
14 Si Si ""
15 P P ""
16 S S ""
17 Cl Cl ""
18 Ar Ar ""
20 Ne Ne "" "2-A probe"
35 Br Br ""
53 I I ""
54 F F "-C" "F alkyl fluoride (UA)"
55 C2 C "-F" "CH2F alkyl fluoride (UA)"
#56
#57
#58
#59
#60
# United atom acetic acid : JPC,95,3315(1991)
61 C C "-C(nbonds=1),-O,=O" "Co in CCOOH"
62 O O "" "Oc in CCOOH UA acid"
63 OH O "" "Oh in CCOOH"
64 C3 C "" "CH3 in CH3COOH"
65 HO H "" "H in CCOOH"
# Types 66 - 77 : JACS,106,6638 (1984)
66 C4 C "" "CH4"
67 C3 C "" "CH3 (C1) ETHANE"
68 C3 C "" "CH3 (C2) N-ALKANES"
69 C3 C "" "CH3 (C3) ISOBUTANE"
70 C3 C "" "CH3 (C4) NEOPENTANE"
71 C2 C "" "CH2 (SP3) ALKANES"
72 C9 C "" "CH2 (SP2) 1-ALKENES"
73 CH C "" "CH (SP3) ISOBUTANE"
74 C8 C "" "CH (SP2) 2-ALKENES"
75 CD C "" "CH (AROM) BENZENOID united atom"
76 CT C "" "C (SP3) NEOPENTANE"
77 C7 C "" "C (SP2) ISOBUTENE"
# United atom alcohols : JPC,90,1276 (1986)
78 OH O "" "O ALCOHOLS"
79 HO H "" "H(O) ALCOHOLS"
80 C3 C "" "CH3 in METHANOL"
81 C2 C "" "CH2 in ETHANOL"
# United atom thioalkanes : JPC,90,6379 (1986)
82 SH S "" "S in H2S"
83 SH S "" "S in RSH"
84 S S "" "S in RSR"
85 S S "" "S in RSSR"
86 HS H "" "H in H2S"
87 HS H "" "H(S) in RSH"
88 C3 C "" "CH3 in CH3SH"
89 C2 C "" "CH2 in CH3CH2SH"
90 C3 C "" "CH3 in CH3SR"
91 C2 C "" "CH2 in RCH2SR"
92 C3 C "" "CH3 in CH3SSR"
93 C2 C "" "CH2 in RCH2SSR"
# United-atom methylcyanide : Mol.Phys.,63,547 (1988)
94 NZ N "nbonds=1,-C(nbonds=1,-C(nbonds=1))" "N in UA CH3CN"
95 CZ C "-&94" "C in UA CH3CN"
96 C3 C "-&95" "CH3 in UA CH3CN"
# TIP5P unpublished
#97 OW O "" "O TIP5P Water"
#98 HW H "" "H TIP5P Water"
#99 LP He "" "M TIP5P Water"
100 DM Es "" "DUMMY ATOM"
101 He He "" "Helium"
102 Ne Ne "" "Neon - Hirschfelder (Wiley,1954)"
# Noble gases - Verlet & Weis, Mol.Phys.,24,1013 (1972)
103 Ar Ar "" "Ar"
104 Kr Kr "" "Kr"
105 Xe Xe "" "Xe"
106 CH C "-C(n=3),nbonds=3" "CH UA isopropanol"
107 CT C "-C(n=4)" "C t-Butanol"
# United atom ethers : JCC,11,958 (1990)
108 OS O "-C(nbonds=1,n=2)" "UA ether O"
109 C3 C "" "ETHER CH3 (-O)"
110 C2 C "" "ETHER CH2 (-O)"
# TIP3P (JCP,79,926 (1983)), TIP4P, TIP3F Water Models
#111 OW O "" "O TIP3P Water"
#112 HW H "" "H TIP3P Water"
#113 OW O "" "O TIP4P Water"
#114 HW H "" "H TIP4P Water"
#115 LP He "" "M TIP4P Water"
#116 OW O "" "O TIP3F Water flexible (unpub.)"
#117 HW H "" "H TIP3F Water flexible (unpub.)"
118 C2 C "-H,-H,-Cl,-Cl" "CH2 UA Methylenechloride C-
Cl=1.772"
119 Cl Cl "-&118" "Cl UA Methylenechloride ClCCl =
111.8"
# UA chloroform : JPC,94,1683 (1990)
120 CH C "-Cl(n=3),nbonds=3" "CH UA Chloroform"
121 Cl Cl "-&120" "Cl UA Chloroform"
# Carbon tetrachloride
122 CT C "-Cl(n=4)" "C CCl4"
123 Cl Cl "-&122" "Cl CCl4"
# UA DMSO
124 SZ S "-C(nbonds=1,n=2),=O" "DMSO UA (unpub.)"
125 OY O "-&124" "DMSO UA (unpub.)"
126 C3 C "-&124" "DMSO UA (unpub.)"
# Ammonia
127 NT N "nbonds=3,nh=3" "Ammonia"
128 H H "-&127" "Ammonia"
# UA DMF (N,N-dimethylformamide)
130 N N "-C(=O,nbonds=2),-C(n=2,nh=0)" "N in DMF - united atom"
129 O O "-C(nbonds=2,-&130)" "O in DMF - united atom"
131 C C "=O,-&130" "C in C=O for UA formamide, DMF."
132 C3 C "-&130" "CH3 in HCON(CH3)2 DMF"
133 OW O "nbonds=2,nh=2" "O SPC Water"
134 HW H "-&133" "H SPC Water"
# Start of OPLS-AA Parameters
135 CT C "-H(n=3),-C" "C(H3) AA alkanes"
136 CT C "-H(n=2),-C,-C" "C(H2) AA alkanes"
137 CT C "-H,-C(n=3)" "C(H) AA alkanes"
138 CT C "-H(n=4)" "C(H4) AA methane"
139 CT C "-C(n=4)" "all-atom C: alkanes"
140 HC H "-C" "all-atom H: alkanes"
141 CM C "=C,-C(n=2)" "alkene C (R2-C=) all atom"
142 CM C "=C,-C,-H" "alkene C (RH-C=) all atom"
143 CM C "=C,-H,-H" "alkene C (H2-C=) all atom"
144 HC H "=C,-H" "alkene H (H-C=) all atom"
145 CA C "ring(size=6,-C(n=6)),-H" "Benzene C - 12 site JACS,112,4768-90"
146 HA H "-C(ring(size=6,-C(n=6)))" "Benzene H - 12 site (see 145)"
147 CA C "ring(size=6,-C(n=6)),ring(size=6,=C(n=6))" "Naphthalene fusion C
(C9)"
148 CT C "-H(n=3),-C(ring(size=6,-C(n=6),aromatic))" "all-atom C: CH3, toluene"
149 CT C "-H(n=2),-C(ring(size=6,-C(n=6),aromatic)),-C" "all-atom C: CH2, ethyl benzene"
150 Ceq C "=C,-H,-C(=C)" "diene =CH-CH=; see 178 also"
151 Cl Cl "-C" "Cl in alkyl chlorides"
152 CT C "-Cl,-C,-H,-H" "RCH2Cl in alkyl chlorides"
153 HC H "-C(-Cl)" "H in alkyl chlorides"
154 OH O "-H,-C" "all-atom O: mono alcohols"
155 HO H "-O(-C)" "all-atom H(O): mono alcohols"
156 HC H "-C(-H(n=3),-O)" "all-atom H(C): methanol"
157 CT C "-H(n=2),-O(-H)" "all-atom C: CH3 & CH2, alcohols"
158 CT C "-H,-O(-H)" "all-atom C: CH, alcohols"
159 CT C "nbonds=4,-O(-H)" "all-atom C: C, alcohols"
160 CT C "-H,-H,-O(-H),-C(-F(n=3))" "CH2 in trifluoroethanol"
161 CT C "-&160" "CF3 in trifluoroethanol"
162 OH O "-&160" "OH in trifluoroethanol"
163 HO H "-O(-&160)" "HO in trifluoroethanol"
164 F F "-C(-&160)" "F in trifluoroethanol"
165 HC H "-&160" "H in trifluoroethanol"
166 CA C "-O(-H),ring(size=6,-C(n=6))" "C(OH) phenol (use with 145 and 146)"
167 OH O "-&166" "O phenol (use with 145 and 146)"
168 HO H "-O(-&166)" "H phenol (use with 145 and 146)"
169 OH O "" "O: diols" XXX
170 HO H "" "H(O): diols"
171 OH O "" "O: triols"
172 HO H "" "H(O): triols"
173 CT C "" "C(H2OH): triols"
174 CT C "" "C(HROH): triols"
175 CT C "" "C(R2OH): triols"
176 HC H "" "H(CXOH): triols"
177 OS O "-C(ring(size=6,-C(n=6),n=2))" "diphenyl ether"
178 Ceq C "=C,-C(bond=single,=C),-C" "diene =CR-RC=; see 150 also"
179 OS O "-C(ring(size=6,-C(n=6))),-C(-H(n=3))" "O: anisole"
180 OS O "-C(n=2)" "O: dialkyl ether"
181 CT C "-H(n=3),-&180" "C(H3OR): methyl ether"
182 CT C "-H,-H,-C,-&180" "C(H2OR): ethyl ether"
183 CT C "-H,-C,-C,-&180" "C(HOR): i-Pr ether"
184 CT C "-C(n=3),-&180" "C(OR): t-Bu ether"
185 HC H "-C(-O(-C(n=2)))" "H(COR): alpha H ether"
186 OS O "-C(-O(n=2,-C,-C)),-C" "O: acetal ether O"
187 OH O "-C(-O(n=2,-C,-C)),-H" "O(H): hemiacetal"
188 HO H "-&187" "H(O): hemiacetal"
189 CO C "-H,-H,-O(n=2,-C,-C)" "C(H2O2): acetal OCH2O"
190 HC H "-&189" "H(CHO2): acetal OCH2O"
191 CO C "-H,-H,-O(-C,-C),-O(-C,-H)" "C(H2O2): hemiacetal OCH2OH"
192 HC H "-&191" "H(CHO2): hemiacetal OCH2OH"
193 CO C "-H,-C,-O(n=2,-C,-C)" "C(HCO2): acetal OCHRO"
194 HC H "-&193" "H(CHO2): acetal OCHRO"
195 CO C "-H,-C,-O(-C,-C),-O(-C,-H)" "C(HCO2): hemiacetal OCHROH"
196 HC H "-&195" "H(C2O2): hemiacetal OCHROH"
197 CO C "-C,-C,-O(n=2,-C,-C)" "C(C2O2): acetal OCRRO"
198 CO C "-&197" "C(C2O2): hemiacetal OCRROH"
199 CA C "nh=3,-O(-C(ring(size=6,-C(n=6))))" "C(OMe) in anisole"
200 SH S "-C,-H" "all-atom S: thiols (mod 11/99)"
201 SH S "-H,-H" "S in H2S [JPC,90,6379 (1986)]"
202 S S "-C,-C" "all-atom S: sulfides"
203 S S "-C,-S(-C(n=2))" "all-atom S: disulfides"
204 HS H "-&200" "all-atom H(S): thiols (mod
11/99)"
205 HS H "-&201" "H in H2S [JPC,90,6379 (1986)]"
206 CT C "-H,-H,-S(-H)" "C(H2), thiols"
207 CT C "-H,-S(-H)" "C(H), thiols"
208 CT C "-S(-H)" "C, thiols"
209 CT C "nh=3,-&202" "C(H3), sulfides"
210 CT C "nh=2,-&202" "C(H2), sulfides"
211 CT C "nh=1,-&202" "C(H), sulfides"
212 CT C "nh=0,-&202" "C, sulfides"
213 CT C "nh=3,-&203" "C(H3), disulfides"
214 CT C "nh=2,-&203" "C(H2), disulfides"
215 CT C "nh=1,-&203" "C(H), disulfides"
216 CT C "nh=0,-&203" "C, disulfides"
217 CT C "-H(n=3),-S(-H)" "C(H3), methanethiol"
218 CT C "nh=2,-C(ring(size=6,-C(n=6))),-O(-H)" "C in CH2OH - benzyl alcohols"
219 CT C "-H,-C(ring(size=6,-C(n=6))),-C,-O(-H)" "C in CHROH - benzyl alcohols"
220 CT C "-C(ring(size=6,-C(n=6))),-C,-C,-O(-H)" "C in CR2OH - benzyl alcohols"
221 CA C "ring(size=6,-C(n=6)),-C(-O(-H))" "C(CH2OH) - benzyl alcohols"
222 S S "nh=3,-S(-C(ring(size=6,-C(n=6))))" "S in thioanisoles"
223 CT C "-H,-H,-C,-N(nh=2)" "C in RCH2NH2 and Gly CA (See 900 for
amines)"
224 CT C "-H,-C,-C,-N(nh=2)" "C in R2CHNH2 and Ala CA"
225 CT C "-C,-C,-C,-N(nh=2)" "C in R3CNH2 and Aib CA"
226 Cl Cl "-C(-H,=C)" "chloroalkene Cl (ClH-Ceq) - see
also 398"
227 CM C "-Cl,-H,=C" "chloroalkene C (ClH-Ceq)"
228 CA C "nh=3,-S(-C(ring(size=6,-C(n=6))))" "C(SMe) thioanisole"
229 CT C "" "C on N: secondary N-CHR2 amide" XXX
230 CT C "" "C on N: secondary N-CR3 amide"
231 C C "=O,-C(ring(size=6,-C(n=6)),n=2)" "C: C=O in benzophenone"
232 C C "-C(ring(size=6,-C(n=6))),=O,-H" "C: C=O in benzaldehyde"
233 C C "-C(ring(size=6,-C(n=6))),=O,-C(nh=3)" "C: C=O in acetophenone"
234 C C "-C(ring(size=6,-C(n=6))),=O,-N(nh=2)" "C: C=O in benzamide"
235 C C "=O,-N" "C: C=O in amide. Acyl R in amides
is neutral - use alkane params"
236 O O "=&235" "O: C=O in amide. Acyl R in amides
is neutral - use alkane params"
237 N N "-&235,-H,-H" "N: primary amide. Acyl R in
amides is neutral - use alkane params"
238 N N "-&235,-H,-C" "N: secondary amide (279 for
formyl H)"
239 N N "-&235,-C,-C" "N: tertiary amide NEW TERT
AMIDE PARAMETERS:"
240 H H "-&237" "H on N: primary amide see 1035-
1045"
241 H H "-&238" "H on N: secondary amide"
242 CT C "nh=3,-&238" "C on N: secondary N-Me amide"
243 CT C "nh=3,-&239" "C on N: tertiary N-Me amide"
244 CT C "nh=2,-C,-&238" "C on N: secondary N-CH2R amide"
245 CT C "nh=2,-C,-&239" "C on N: tertiary N-CH2R amide
(Pro Cdelta)"
246 CT C "-H,-C,-C,-&238" "C on N: tertiary N-CHR2 amide (Pro Calpha)"
# Urea: Isr. J. Chem. 33, 323 (1993)
247 C C "=O,-N(nh=2,n=2)" "C in O=C(NH2)2 Urea"
248 O O "=&247" "O in O=C(NH2)2 Urea"
249 N N "-&247" "N in O=C(NH2)2 Urea"
250 H H "-&249" "H in O=C(NH2)2 Urea"
251 N N "-C(=O,n=2),-[C,H]" "N in imide"
252 C C "=O,-&251" "C(=O) in imide"
253 O O "=&252" "O in imide"
254 H H "" "H(N) in imide"
255 HC H "" "H(C) in formimide"
256 CT C "" "C in CH3 imide"
257 CT C "" "C in RCH2 imide"
258 CT C "" "C in R2CH imide"
259 CT C "" "C in R3C imide"
260 CA C "ring(size=6,-C(n=6)),-C(-N,nbonds=1)" "C(CN) benzonitrile"
261 CZ C "-&260" "C(N) benzonitrile"
262 NZ N "-&261" "N benzonitrile"
263 CA C "ring(size=6,-C(n=6)),-Cl" "C(Cl) chlorobenzene"
264 Cl Cl "-&263" "Cl chlorobenzene"
265 N N "-C(ring(size=6,-C(n=6))),-C(=O,-C),-H" "N: N-phenylacetamide"
266 CA C "" "ipso C in N-phenylacetamide"
267 C C "-C,=O,-O(-H)" "Co in CCOOH carboxylic acid"
268 OH O "-&267,-H" "Oh in CCOOH R in RCOOH is"
269 O O "=&267" "Oc in CCOOH neutral; use 135-
140"
270 HO H "-&268" "H in CCOOH"
271 C C "-C,-O(nbonds=1,n=2)" "C in COO- carboxylate"
272 O2 O "-&271" "O: O in COO- carboxylate"
273 CT C "-&271,-H(n=3)" "C: CH3, carboxylate ion"
274 CT C "-&271,-H(n=2)" "C: CH2, carboxylate ion"
275 CT C "-&271,-H" "C: CH, carboxylate ion"
276 CT C "-&271" "C: C, carboxylate ion"
277 C C "" "AA C: aldehyde & acyl halide - for C-alpha use"
278 O O "" "AA O: aldehyde & acyl halide - 135-139"
279 HC H "" "AA H-alpha in aldehyde & formamide"
280 C C "" "AA C: ketone - for C-alpha use"
281 O O "" "AA O: ketone - 135-139"
282 HC H "" "AA H on C-alpha in ketone & aldehyde & acyl halide"
283 CT C "" "AA C-alpha on C-terminal ALA"
284 CT C "" "AA C-alpha on C-terminal GLY"
285 CT C "" "AA C-alpha on C-terminal PRO"
286 N3 N "-H(n=4)" "N (NH4+): see also 940-945, 1120-1130,
309-310 [JPC,90,2174 (1986)]"
287 N3 N "-C,-H(n=3)" "N (RNH3+): see also 940-945,
1120-1130, 309-310 [JPC,90,2174 (1986)]"
288 N3 N "-C(n=4)" "N (R4N+): see also 940-945, 1120-1130, 309-
310 [JPC,90,2174 (1986)]"
289 H3 H "-&286" "H (NH4+): see also 940-945, 1120-
1130, 309-310 [JPC,90,2174 (1986)]"
290 H3 H "-&287" "H (RNH3+): see also 940-945,
1120-1130, 309-310 [JPC,90,2174 (1986)]"
291 CT C "-H(n=3),-&287" "C in CH3NH3+"
292 CT C "-H,-H,-C,-&287" "C in RCH2NH3+ & CA in N-term Gly"
293 CT C "-H,-C,-C,-&287" "C in R2CHNH3+ & CA in N-term Ala, etc."
294 CT C "-C(n=3),-&287" "C in R3CNH3+"
295 CT C "" "AA:C-alpha in N-term PRO"
296 CT C "" "AA:C-delta in N-term PRO"
297 CT C "-H(n=3),-&309" "CT in CH3NH2+R"
298 CT C "" "AA C-alpha in Gly zwitterion"
299 CT C "" "AA C-alpha in Ala zwitterion"
300 N2 N "" "N: guanidinium NH2"
301 H3 H "" "H: guanidinium NH2"
302 CA C "" "C: guanidinium C+"
303 N2 N "" "N: guanidinium NHR"
304 H3 H "" "H: guanidinium NHR"
305 CT C "" "C: CH3, methylguanidinium"
306 CT C "" "C: CH3, ethylguanidinium"
307 CT C "" "C: CH2(D), ARG, ethylguanidinium"
308 CT C "" "C: CH2(G), ARG"
309 N3 N "-C(n=2),-H(n=2)" "N (R2NH2+)"
310 H3 H "-&309" "H (R2NH2+)"
311 NC N "" "DAP N1 Diamino-"
312 CA C "" "DAP C2 pyridine"
313 N2 N "" "DAP N-amine"
314 H H "" "DAP H-amine"
315 CA C "" "DAP C3"
316 HA H "" "DAP H3"
317 CA C "" "DAP C4"
318 HA H "" "DAP H4"
319 NA N "" "Uracil N1 -use 938 for nucleoside"
320 C C "" "Uracil C2"
321 NA N "" "Uracil N3"
322 C C "" "Uracil C4"
323 CM C "" "Uracil C5"
324 CM C "" "Uracil C6"
325 H H "" "Uracil H-N1"
326 O O "" "Uracil O-C2"
327 H H "" "Uracil H-N3"
328 O O "" "Uracil O-C4"
329 HC H "" "Uracil H-C5"
330 HC H "" "Uracil H-C6 Thymine"
331 CT C "" "Thymine C-C5"
332 HC H "" "Thymine H-CC5"
333 NA N "" "Cytosine N1 -use 937 for nucleoside"
334 C C "" "Cytosine C2"
335 NC N "" "Cytosine N3"
336 CA C "" "Cytosine C4 Nucleotide base"
337 CM C "" "Cytosine C5 parameters:"
338 CM C "" "Cytosine C6 JACS,113,2810(1991)"
339 H H "" "Cytosine H-N1"
340 O O "" "Cytosine O-C2"
341 N2 N "" "Cytosine N-C4"
342 H H "" "Cytosine H-NC4/N3"
343 H H "" "Cytosine H-NC4/C5"
344 HC H "" "Cytosine H-C5"
345 H4 H "" "Cytosine H-C6"
346 NC N "" "Adenine N1"
347 CQ C "" "Adenine C2"
348 NC N "" "Adenine N3"
349 CB C "" "Adenine C4"
350 CB C "" "Adenine C5"
351 CA C "" "Adenine C6"
352 NB N "" "Adenine N7 Guanine"
353 CK C "" "Adenine C8 Guanine"
354 NA N "" "Adenine N9 Guanine -use 936 for"
355 H5 H "" "Adenine H-C2 nucleoside"
356 N2 N "" "Adenine N-C6"
357 H H "" "Adenine H-NC6/N1"
358 H H "" "Adenine H-NC6/C5"
359 H5 H "" "Adenine H-C8 Guanine"
360 H H "" "Adenine H-N9 Guanine"
361 NA N "" "Guanine N1"
362 CA C "" "Guanine C2"
363 NC N "" "Guanine N3"
364 CB C "" "Guanine C4"
365 CB C "" "Guanine C5"
366 C C "" "Guanine C6"
367 H H "" "Guanine H-N1"
368 N2 N "" "Guanine N-C2"
369 H H "" "Guanine H-NC2"
370 O O "" "Guanine O-C6"
371 CT C "" "9-Me A or G C-N9"
372 HC H "" "9-Me A or G H-CN9"
373 CT C "" "1-Me U or T C-N1"
374 HC H "" "1-Me U or T H-CN1"
375 CT C "" "1-Me Cytosine C-N1"
376 HC H "" "1-Me Cytosine H-CN1"
377 NA N "" "CytH+ N1 Use AT eq N* for nucleoside."
378 C C "" "CytH+ C2"
379 NA N "" "CytH+ N3 Protonated cytosine."
380 CA C "" "CytH+ C4"
381 CM C "" "CytH+ C5"
382 CM C "" "CytH+ C6"
383 H H "" "CytH+ H-N1"
384 O O "" "CytH+ O-C2"
385 H H "" "CytH+ H-N3"
386 N2 N "" "CytH+ N-C4"
387 H H "" "CytH+ H-NC4/N3"
388 H H "" "CytH+ H-NC4/C5"
389 HA H "" "CytH+ H-C5"
390 H4 H "" "CytH+ H-C6"
391 CT C "" "1-Me CytH+ C-N1"
392 HC H "" "1-Me CytH+ H-CN1"
# UA dimethylphosphate anion
393 P P "=O,-O(n=3)" "P: UA DMP- (see 440 for AA)"
394 O2 O "=&393" "O=: UA DMP- (see 440 for AA)"
395 OS O "-&393,-C" "O-: UA DMP- (see 440 for AA)"
396 CT C "-&395" "C(H3): UA DMP- (see 440 for AA)"
397 CM C "" "F3C-C5 thymine; trifluorothymine" XXX
398 Cl Cl "-C(-Cl,-Cl,=C)" "chloroalkene Cl (Cl2-C=) - tentative"
399 CM C "-Cl,-Cl,=C" "chloroalkene C (Cl2-C=) -
tentative"
# Anions: F-,Cl- JACS 106, 903 (1984), Br- JACS 107, 7793(1985),
# I- JACS 120, 5104(1998), Li+,Na+ JACS 106, 903 (1984), La+ -> Ba2+ JPC 94, 8021, (90)
400 F F "unbound" "F-"
401 Cl Cl "unbound" "Cl-"
402 Br Br "unbound" "Br"
403 I I "unbound" "I-"
404 Li Li "unbound" "Li+"
405 Na Na "unbound" "Na+"
406 Li Li "unbound" "Li+"
407 Na Na "unbound" "Na+"
408 K K "unbound" "K+"
409 Rb Rb "unbound" "Rb+"
410 Cs Cs "unbound" "Cs+"
411 Mg Mg "unbound" "Mg2+"
412 Ca Ca "unbound" "Ca2+"
413 Sr Sr "unbound" "Sr2+"
414 Ba Ba "unbound" "Ba2+"
415 C3 C "-S(nbonds=1),-H(n=3)" "C in CH3S- thiolate"
416 HC H "-&415" "H in CH3S- thiolate"
417 SH S "-&415" "S in CH3S- thiolate"
418 C3 C "-O(nbonds=1),-H(n=3)" "C in CH3O- alkoxide"
419 HC H "-&418" "H in CH3O- alkoxide"
420 OH O "-&419" "O in CH3O- alkoxide"
# Organic anions: JACS, 111, 4190 (1989)
421 CT C "-H,-H,-C(-N(nbonds=1))" "C1 in CH2CN-"
422 HC H "-&421" "H in CH2CN-"
423 CZ C "-&421,-N(nbonds=1)" "C2 in CH2CN-"
424 NZ N "-&421" "N in CH2CN-"
425 C3 C "nh=3,-N(-H,nbonds=2)" "C in CH3NH-"
426 HC H "-&425" "HC in CH3NH-"
427 N3 N "-&425" "N in CH3NH-"
428 H H "-&427" "HN in CH3NH-"
429 C3 C "nh=2,nbonds=3,-C(nh=3)" "C2 in CH3CH2- RCH2-"
430 HC H "-&429" "H in CH3CH2-"
431 CT C "-&429" "C1 in CH3CH2-"
432 HC H "-&431" "H1 in CH3CH2-"
433 LP He "" "LP in CH3CH2-"
434 OH O "nbonds=1,-H" "O in OH- [JACS 108, 2517 (86)]"
435 HO H "-&434" "H in OH- [JACS 108, 2517 (86)]"
436 U U "-O(n=2)" "U in UO2+ [J Mol Struct 366, 55 (96)]"
437 OU O "-&436" "O in UO2+ [J Mol Struct 366, 55
(96)]"
# Dimethylphosphate anion
438 CT C "" "C: AA DMP- XXX Replaced by 443?"
#439
440 P P "=O,-O(-C(nh=3),n=2),-O" "P: AA DMP-"
441 O2 O "=&440" "O=: AA DMP-"
442 OS O "-&440" "O-: AA DMP-"
443 CT C "nh=3,-&440" "C: AA DMP-"
444 HC H "-&443" "H: AA DMP-"
# Methylphosphate dianion
445 P P "" "P in MeOPO3--"
446 O2 O "" "Oeq in ""
447 OS O "" "O- in " methyl phosphate"
448 CT C "" "C in " 6-31+G* CHELPG"
449 HC H "" "H in ""
450 P P "" "P in MePO3Me-"
451 O2 O "" "Oeq in ""
452 OS O "" "O- in " methyl"
453 CT C "" "C(O) " methylphosphonate"
454 HC H "" "H(CO) " 6-31+G* CHELPG"
455 CT C "" "C(P) ""
456 HC H "" "H(CP) ""
457 CA C "" "Cipso benzyl methylphosphonate"
458 CT C "" "C(O) " ""
459 HC H "" "H(CO) " ""
460 CA C "" "Cipso methyl benzylphosphonate"
461 CT C "" "C(P) " ""
462 HC H "" "H(CP) " ""
463 CA C "" "Cipso C6H5OPO3(2-) use with 445-7"
464 CT C "" "C6(R2) of barbiturate"
465 C C "" "AA C: esters - for R on CeqO, use"
466 O O "" "AA eqO: esters ketone params (see 280-282)"
467 OS O "" "AA -OR: ester -"
468 CT C "" "methoxy C in esters - see also 490-492"
469 HC H "" "alkoxy H's in esters"
470 C C "" "Co in benzoic acid"
471 C C "" "Co in methyl benzoate, aryl ester"
472 CA C "" "Cipso phenyl ester"
473 OS O "" "AA -OR phenyl ester"
474 SY S "" "S in sulfonamide"
475 OY O "" "O in sulfonamide"
476 CT C "" "CH3 attached to S of sulfonamide"
477 HC H "" "H of Me attached to S of sulfonamide"
478 N N "" "N: primary amide of sulfonamide"
479 H H "" "H on N: primary sulfonamide"
480 N N "" "N secondary amide of sulfonamide"
481 H H "" "H on N: secondary sulfonamide"
482 CT C "" "alpha CH3-N of sulfonamide"
483 HC H "" "H of alpha CH3-N of sulfonamide"
484 CT C "" "alpha CH2-N of sulfonamide"
485 HC H "" "H of alpha CH2-N of sulfonamide"
486 CT C "" "beta CH3 of N-ethyl sulfonamide"
487 HC H "" "H of beta CH3 of N-ethyl sulfonamide"
488 CA C "" "benzene C attached to S of sulfonamide"
489 CA C "" "benzene C attached to S of alkyl aryl sulfoxide"
490 CT C "" "C(H2OS) ethyl ester"
491 CT C "" "C(HOS) i-pr ester"
492 CT C "" "C(OS) t-bu ester"
493 SY S "" "S in sulfone"
494 OY O "" "O in sulfone"
495 SZ S "" "alkyl aryl sulfoxide - all atom"
496 SZ S "" "sulfoxide - all atom"
497 OY O "" "sulfoxide - all atom"
498 CT C "" "CH3 all-atom C: sulfoxide"
499 CT C "" "CH2 all-atom C: sulfoxide"
500 Cstar C "" "CG in TRP"
501 CB C "" "CD C in TRP"
502 CN C "" "CE C in TRP"
503 NA N "" "NE in TRP"
504 H H "" "H on NE in TRP"
505 CT C "" "CB in HIS"
506 CR C "" "CE1 in HID, HIE"
507 CV C "" "CD2 in HID, CG in HIE"
508 CW C "" "CG in HID, CD2 in HIE"
509 CR C "" "CE1 in HIP"
510 CX C "" "CG, CD2 in HIP"
511 NB N "" "NE in HID, ND in HIE"
512 NA N "" "N in HIP"
513 H H "" "H on N in HIP"
514 CW C "" "CD1 in TRP"
515 CT C "" "all-atom C: CH, isopropyl benzene"
516 CT C "" "all-atom C: C, t-butyl benzene"
517 CM C "" "vinyl ether HCOR"
518 CM C "" "vinyl ether RCOR"
519 C! C "" "biphenyl C1"
520 NC N "" "N in pyridine 6-31G*"
521 CA C "" "C1 in pyridine CHELPG"
522 CA C "" "C2 in pyridine charges"
523 CA C "" "C3 in pyridine for"
524 HA H "" "H1 in pyridine 520-656"
525 HA H "" "H2 in pyridine"
526 HA H "" "H3 in pyridine"
527 NC N "" "N in pyrazine"
528 CA C "" "C in pyrazine"
529 HA H "" "H in pyrazine"
542 NA N "" "N in pyrrole"
543 CW C "" "C2 in pyrrole"
544 CS C "" "C3 in pyrrole"
545 H H "" "H1 in pyrrole"
546 HA H "" "H2 in pyrrole"
547 HA H "" "H3 in pyrrole"
530 NC N "" "N in pyrimidine"
531 CQ C "" "C2 in pyrimidine"
532 CA C "" "C4 in pyrimidine"
533 CA C "" "C5 in pyrimidine"
534 HA H "" "H2 in pyrimidine"
535 HA H "" "H4 in pyrimidine"
536 HA H "" "H5 in pyrimidine"
537 NC N "" "N in pyridazine"
538 CA C "" "C3 in pyridazine"
539 CA C "" "C4 in pyridazine"
540 HA H "" "H3 in pyridazine"
541 HA H "" "H4 in pyridazine"
548 NA N "" "N1 in pyrazole"
549 NB N "" "N2 in pyrazole"
550 CU C "" "C3 in pyrazole"
551 CS C "" "C4 in pyrazole"
552 CW C "" "C5 in pyrazole"
553 H H "" "H1 in pyrazole"
554 HA H "" "H3 in pyrazole"
555 HA H "" "H4 in pyrazole"
556 HA H "" "H5 in pyrazole"
557 NA N "" "N1 in imidazole"
558 CR C "" "C2 in imidazole"
559 NB N "" "N3 in imidazole"
560 CV C "" "C4 in imidazole"
561 CW C "" "C5 in imidazole"
562 H H "" "H1 in imidazole"
563 HA H "" "H2 in imidazole"
564 HA H "" "H4 in imidazole"
565 HA H "" "H5 in imidazole"
566 OS O "" "O in furan"
567 CW C "" "C2 in furan"
568 CS C "" "C3 in furan"
569 HA H "" "H2 in furan"
570 HA H "" "H3 in furan"
571 OS O "" "O in oxazole"
572 CR C "" "C2 in oxazole"
573 NB N "" "N in oxazole"
574 CV C "" "C4 in oxazole"
575 CW C "" "C5 in oxazole"
576 HA H "" "H2 in oxazole"
577 HA H "" "H4 in oxazole"
578 HA H "" "H5 in oxazole"
579 OS O "" "O in isoxazole"
580 NB N "" "N in isoxazole"
581 CU C "" "C3 in isoxazole"
582 CS C "" "C4 in isoxazole"
583 CW C "" "C5 in isoxazole"
584 HA H "" "H3 in isoxazole"
585 HA H "" "H4 in isoxazole"
586 HA H "" "H5 in isoxazole"
587 NA N "" "N1 in indole"
588 CW C "" "C2 in indole"
589 CS C "" "C3 in indole"
590 CA C "" "C4 in indole"
591 CA C "" "C5 in indole"
592 CA C "" "C6 in indole"
593 CA C "" "C7 in indole"
594 CN C "" "C8 in indole"
595 CB C "" "C9 in indole"
596 H H "" "H1 in indole"
597 HA H "" "H2 in indole"
598 HA H "" "H3 in indole"
599 HA H "" "H4 in indole"
600 HA H "" "H5 in indole"
601 HA H "" "H6 in indole"
602 HA H "" "H7 in indole"
603 NC N "" "N1 in quinoline"
604 CA C "" "C2 in quinoline"
605 CA C "" "C3 in quinoline"
606 CA C "" "C4 in quinoline"
607 CA C "" "C5 in quinoline"
608 CA C "" "C6 in quinoline"
609 CA C "" "C7 in quinoline"
610 CA C "" "C8 in quinoline"
611 CA C "" "C9 in quinoline"
612 CA C "" "C10 in quinoline"
613 HA H "" "H2 in quinoline"
614 HA H "" "H3 in quinoline"
615 HA H "" "H4 in quinoline"
616 HA H "" "H5 in quinoline"
617 HA H "" "H6 in quinoline"
618 HA H "" "H7 in quinoline"
619 HA H "" "H8 in quinoline"
620 NC N "" "N1 in purine (9H)"
621 CQ C "" "C2 in purine"
622 NC N "" "N3 in purine"
623 CB C "" "C4 in purine"
624 CB C "" "C5 in purine"
625 CA C "" "C6 in purine"
626 NB N "" "N7 in purine"
627 CK C "" "C8 in purine"
628 NA N "" "N9 in purine"
629 HA H "" "H2 in purine"
630 HA H "" "H6 in purine"
631 HA H "" "H8 in purine"
632 H H "" "H9 in purine"
633 S S "" "S in thiazole"
634 CR C "" "C2 in thiazole"
635 NB N "" "N in thiazole"
636 CV C "" "C4 in thiazole"
637 CW C "" "C5 in thiazole"
638 HA H "" "H2 in thiazole"
639 HA H "" "H4 in thiazole"
640 HA H "" "H5 in thiazole"
641 NC N "" "N in 1,3,5-triazine"
642 CQ C "" "C in 1,3,5-triazine"
643 HA H "" "H in 1,3,5-triazine"
644 CA C "" "C5 in serotonin"
645 CT C "" "C on C3 in serotonin"
646 NC N "" "N in 1,10-phenanthroline"
647 CA C "" "C2 in 1,10-phenanthroline"
648 CA C "" "C3 in 1,10-phenanthroline"
649 CA C "" "C4 in 1,10-phenanthroline"
650 CA C "" "C12 in 1,10-phenanthroline"
651 CA C "" "C11 in 1,10-phenanthroline"
652 CA C "" "C5 in 1,10-phenanthroline"
653 HA H "" "H2 in 1,10-phenanthroline"
654 HA H "" "H3 in 1,10-phenanthroline"
655 HA H "" "H4 in 1,10-phenanthroline"
656 HA H "" "H5 in 1,10-phenanthroline"
657 NA N "" "N1 in 1-methylimidazole"
658 CR C "" "C2 in 1-methylimidazole"
659 NB N "" "N3 in 1-methylimidazole"
660 CV C "" "C4 in 1-methylimidazole"
661 CW C "" "C5 in 1-methylimidazole"
662 CT C "" "C1 in 1-methylimidazole"
663 HA H "" "H2 in 1-methylimidazole"
664 HA H "" "H4 in 1-methylimidazole"
665 HA H "" "H5 in 1-methylimidazole"
666 HC H "" "HC1 in 1-methylimidazole"
667 CT C "" "C1 in 1-ethylimidazole"
668 CT C "" "C1 in 1-isopropylimidazole"
669 CT C "" "C1 in 1-MeO-Me-imidazole"
670 CT C "" "CH3, 2-methyl pyridine"
671 CT C "" "CH2, 2-ethyl pyridine"
672 CT C "" "CH3, 3-methyl pyridazine"
673 CT C "" "CH2, 3-ethyl pyridazine"
674 CT C "" "CH3, 4-methyl pyrimidine"
675 CT C "" "CH2, 4-ethyl pyrimidine"
676 CT C "" "CH3, 2-methyl pyrazine"
677 CT C "" "CH2, 2-ethyl pyrazine"
678 CT C "" "CH3, 2-methyl pyrrole"
679 CT C "" "CH2, 2-ethyl pyrrole"
680 CT C "" "CH3, 2-methyl furan"
681 CT C "" "CH2, 2-ethyl furan"
682 SH S "" "S in 6-mercaptopurine"
683 HS H "" "H(S) in 6-mercaptopurine"
684 CA C "" "C6 in 6-mercaptopurine"
685 Cdoll C "" "C: CeqO beta-lactam"
686 Ndoll N "" "N: beta-lactam; O is 236"
687 CY C "" "CH(N): penicillin"
688 CY C "" "CH(CO): penicillin"
689 CT C "" "CH3, 3-methyl indole"
690 C! C "" "2-phenyl pyridine C2"
691 C! C "" "2-phenyl pyridine C2'"
692 C! C "" "3-phenyl pyridine C3"
693 C! C "" "3-phenyl pyridine C3'"
694 C! C "" "4-phenyl pyridine C4"
695 C! C "" "4-phenyl pyridine C4'"
696 S S "" "S in diphenylthioether"
# Actinide params - van Veggel, Chem. Eur. J., 5, 90 (1999)
697 Ac Ac "" "Ac+3 Actinide params"
698 Th Th "" "Th+4"
699 Am Am "" "Am+3 F. van Veggel"

700 C+ C "" "C+ in t-butyl+ B3LYP/6-31G*" XXX


701 CT C "" "C in t-butyl+ charges"
702 HC H "" "H in t-butyl+"
# Lanthanide params - van Veggel, Chem. Eur. J., 5, 90 (1999) and JPCa 104, 7659 (2000)
703 La La "" "La+3"
704 Nd Nd "" "Nd+3"
705 Eu Eu "" "Eu+3"
706 Gd Gd "" "Gd+3"
707 Yb Yb "" "Yb+3"
# Cl...CH3...Cl- transition state: JACS 117, 2024 (1995)
708 CM C "" "C: Cl..CH3..Cl- TS"
709 Cl Cl "" "Cl: Cl..CH3..Cl- TS"
710 HC H "" "H: Cl..CH3..Cl- TS"
# Cyclopropane
711 CY C "ring(size=3,-C(n=3)),nh=2" "C(H2): cyclopropane"
712 CY C "ring(size=3,-C(n=3)),nh=1,-C" "C(HR): cyclopropane"
713 CY C "ring(size=3,-C(n=3)),-C,-C" "C(R2): cyclopropane"
714 CA C "ring(size=5,-C(n=5)),nh=1" "C: C5H5- cyclopentadienyl anion"
715 HA H "-&714" "H: C5H5- cyclopentadienyl anion"
716 CA C "" "C: C5H5 cyclopentadienyl radical"
XXX
717 HA H "" "H: C5H5 cyclopentadienyl radical"
XXX
718 CA C "-F,ring(size=6,-C(n=6))" "C(F) fluorobenzene"
719 F F "-&718" "F fluorobenzene"
720 CA C "-F,ring(size=6,-C(-F,n=6))" "C(F) hexafluorobenzene"
721 F F "-&720" "F hexafluorobenzene"
722 Br Br "-C(nh=0)" "Br: UA alkyl bromide"
723 C2 C "-&722" "C(H2): UA alkyl bromide"
724 CA C "ring(size=6,-C(n=6)),-C(-F(n=3))" "C(CF3): trifluoromethylbenzene"
725 CT C "-&724,-F(n=3)" "C(F3): trifluoromethylbenzene"
726 F F "-&725" "F: trifluoromethylbenzene"
727 CA C "ring(size=6,-C(n=6)),-F" "C(F): difluorobenzenes"
728 F F "-&727" "F: difluorobenzenes"
729 CA C "ring(size=6,-C(n=6)),-Br" "C(Br): bromobenzene"
730 Br Br "-&729" "Br: bromobenzene"
731 CA C "ring(size=6,-C(n=6)),-I" "C(I): iodobenzene - tentative"
732 I I "-&731" "I: iodobenzene - tentative"
733 CY C "-C(ring(notself,size=6,-C(n=6))),ring(size=3,-C(n=2))" "all-atom C: CH,
cyclopropyl/butyl benzene"
735 CA C "ring(size=6,-C(n=6)),-S(-H)" "C(S): thiophenol"
734 SH S "-&735" "all-atom S: thiophenol (HS is
#204)"
736 CA C "" "CG of Benzamidine" XXX
737 CA C "" "CD of Benzamidine"
738 CA C "" "CE of Benzamidine"
739 CA C "" "CZ of Benzamidine"
740 HA H "" "HD of Benzamidine"
741 HA H "" "HE of Benzamidine"
742 CA C "" "C+ of Benzamidine"
743 N2 N "" "N-H2 of Benzamidine"
744 H H "" "H1-N of Benzamidine"
745 H H "" "H2-N of Benzamidine"
746 HA H "" "H-CG of Benzamidine"
747 CT C "" "CH3 in neutral MeGDN"
748 CT C "" "CD of neutral ARG"
749 NY N "" "NE ""
750 NZ N "" "N1 " " " (HN=CZ)"
751 NY N "" "N2 " " " (H2N-CZ)"
752 CA C "" "CZ " " ""
# Nitriles
753 NZ N "~C(bond=triple,-C)" "N: AA RCN"
754 CZ C "-&753" "C: AA RCN"
755 CT C "nh=3,-&754" "C(H3): AA CH3CN"
756 CT C "nh=2,-&754" "C(RH2): AA RCH2CN"
757 CT C "nh=1,-&754" "C(R2H): AA R2CHCN"
758 CT C "nh=0,-&754" "C(R3): AA R3CCN"
759 HC H "-C(-&754)" "HC-CT-CN alpha-H in nitriles"
760 NO N "-C,-O,-O" "N: nitro R-NO2"
761 ON O "-&760" "O: nitro R-NO2"
762 CT C "nh=3,-&760" "CT-NO2 nitromethane"
763 HC H "-C(-&760)" "HC-CT-NO2 alpha-H in
nitroalkanes"
764 CT C "nh=2,-C,-&760" "CT-NO2 nitroethane"
765 CT C "-H,-C,-C,-&760" "CT-NO2 2-nitropropane"
766 CT C "-C(n=3),-&760" "CT-NO2 2-methyl-2-nitropropane"
767 NO N "-C(ring(size=6,-C(n=6)))" "N in nitro Ar-NO2"
768 CA C "-&767" "C(NO2) nitrobenzene"
769 CT C "-C(ring(size=6,-C(n=6))),-C(~N(bond=triple))" "C of CH2 in PhCH2CN"
770 NC N "" "N in neutral benzamidine" XXX
# Propylene carbonate
771 O O "=C(ring(size=5,-C(n=3),-O,-O),-O,-O)" "propylene carbonate O"
772 C C "-&771" "C=O Lucienne's parameters"
773 OS O "ring(size=5,-C(n=3),-O,-O),-C(=O)" "OS: propylene carbonate"
774 CT C "-&773,-C(-H,-C(nh=3))" "C in CH2: propylene carbonate"
775 CT C "-&774,-C(-H,-H)" "C in CH: propylene carbonate"
776 CT C "nh=3,-&775" "C in CH3: propylene carbonate"
777 HC H "-&774" "H in CH2: propylene carbonate"
778 HC H "-&775" "H in CH: propylene carbonate"
779 HC H "-&776" "H in CH3: propylene carbonate"
#780
# Phosphonium ions
781 P+ P "" "phosphonium R4P+"
782 CT C "" "CH3PR3+ 6-31G* CHELPG"
783 CT C "" "RCH2PR3+"
784 HC H "" "H in CH3PR3+"
785 P P "" "P in PF6-"
786 F F "" "F in PF6-"
# Nitrate anion
787 N N "" "N in NO3- F. van Veggel"
788 O O "" "O in NO3- r(NO) eq"
#789
790 CA C "" "C(CF3) trifluoromethylbenzene test"
791 CT C "" "CF3 test"
792 F F "" "F test"
#793
#794
#795 OW O "" "O TIP4F Water JCP 115, 10758 (2001)"
#796 HW H "" "H TIP4F Water ""
#797 LP Es "" "M TIP4F Water ""
#798
#799
#800-899 reserved for QM/MM output
900 NT N "nh=2,-C" "N primary amines"
901 NT N "nh=1,-C,-C" "N secondary amines JACS 121, 4827 (1999)"
902 NT N "nh=0,-C,-C,-C" "N tertiary amines"
903 CT C "nh=3,-&900" "CH3(N) primary aliphatic amines, H(C) type 911"
904 CT C "nh=3,-&901" "CH3(N) secondary aliphatic amines, H(C) type 911"
905 CT C "nh=3,-&902" "CH3(N) tertiary aliphatic amines, H(C) type 911"
906 CT C "nh=2,-C,-&900" "CH2(N) primary aliphatic amines, H(C) type 911"
907 CT C "nh=2,-C,-&901" "CH2(N) secondary aliphatic amines, H(C) type 911"
908 CT C "nh=2,-C,-&902" "CH2(N) tertiary aliphatic amines, H(C) type 911"
909 H H "-&900" "H(N) primary amines"
910 H H "-&901" "H(N) secondary amines"
911 HC H "-[&903,&904,&905,&906,&907,&908]" "H(C) for Carbons directly bonded to N in
amines, diamine"
912 CT C "-&900,-H,-C(nh=3,n=2)" "CH primary isopropyl amine"
913 CT C "-&900,-C(nh=3,n=3)" "C primary t-butyl amine"
914 CT C "-&901,-H,-C(nh=3,n=2)" "CH secondary isopropyl amine"
915 CT C "-&902,-H,-C(nh=3,n=2)" "CH tertiary isopropyl amine"
916 CA C "-N,ring(size=6,-C(n=5))" "C(NH2) aniline"
917 CA C "-N(-&916,-H),nh=3" "C(NHR) N-methylaniline"
918 CA C "-N(-&916,-C(nh=3)),nh=3" "C(NR2) N,N-dimethylaniline"
919 CT C "" "C in CH2NH2 - benzyl amines; C(CH2NH2) is #221"
920 CT C "" "C in CHRNH2 - benzyl amines"
921 CT C "" "C in CR2NH2 - benzyl amines"
922 CT C "" "C in CH2OR - benzyl ethers; C(CH2OR) is #221"
923 CT C "" "C in CH2SR - benzyl sulfides; C(CH2SR) is #221"
924 CT C "" "C in CH2NHR - benzyl amines; C(CH2NH2) is #221"
925 CZ C "" "alkyne RC%CH terminal C acetylene"
926 HC H "" "alkyne RC%CH terminal H"
927 CZ C "" "alkyne RC%CH C2 R-with 2 or 3 H"
928 CZ C "" "alkyne RC%CH C2 R-with 1 H"
929 CZ C "" "alkyne RC%CH C2 R-with no H or ReqPhenyl"
930 HC H "" "alkyne RC%CH H on C3 (for C3 use 135-139)"
931 CO C "" "C1' of (ade, gua) by Deping"
932 CO C "" "C1' of cyt by Deping"
933 CO C "" "C1' of (ura, thy) by Deping"
934 OH O "" "O5' by Deping"
935 HO H "" "H(3') OH by Deping"
936 Nstar N "" "Adenine N9 Guanine nucleosides"
937 Nstar N "" "Cytosine N1 nucleoside"
938 Nstar N "" "Uracil N1 Thymine nucleosides"
939 CZ C "" "alkyne RC%CR - only did MC for MeCCMe"
940 N3 N "" "N (R3NH+)"
941 H3 H "" "H (R3NH+)"
942 CT C "" "C in CH3NHR2+"
943 CT C "" "C in RCH2NHR2+"
944 CT C "" "C in R2CHNHR2+"
945 CT C "" "C in R3CNHR2+"
946 CW C "" "C2 in 2-phenylfuran"
947 CS C "" "C3 in 3-phenylfuran"
948 C! C "" "C2' in 2-phenylfuran"
949 C! C "" "C3' in 2-phenylfuran"
950 HC H "" "glycine zwit. 6-31G* CHELPG charges"
951 CT C "" "glycine zwit. 6-31G* CHELPG charges"
952 C C "" "glycine zwit. 6-31G* CHELPG charges"
953 N3 N "" "glycine zwit. 6-31G* CHELPG charges"
954 O2 O "" "glycine zwit. 6-31G* CHELPG charges"
955 H3 H "" "glycine zwit. 6-31G* CHELPG charges"
#Alkyl Halides - JPCB 015
956 F F "" "F in monoalkyl fluorides"
957 CT C "" "RCH2F " ""
958 HC H "" "H in RCHF"
959 CT C "" "R2CHF " ""
960 CT C "" "R3CF " ""
961 CT C "" "CF3 perfluoroalkanes JPC A, 105, 4118"
962 CT C "" "CF2 perfluoroalkanes ""
963 CT C "" "CF perfluoroalkanes ""
964 CT C "" "CF4 ""
965 F F "" "F F in perfluoroalkanes ""
966 CT C "" "CF2H difluoromethylbenzene"
967 HC H "" "H in CF2H ""
968 CT C "" "FCH2COO- fluoroacetate tentative"
969 CT C "" "ClCH2COO- chloroacetate ""
970 Cl Cl "" "Cl in alkyl chlorides repeat of 151"
971 CT C "" "RCH2Cl " " 152"
972 HC H "" "H in RCHCl 153"
973 CT C "" "R2CHCl " ""
974 CT C "" "R3CCl " ""
975 Br Br "" "Br in alkyl bromides"
976 CT C "" "RCH2Br " ""
977 HC H "" "H in RCHBr"
978 CT C "" "R2CHBr " ""
979 CT C "" "R3CBr " ""
#
980 F F "" "F in acyl fluoride tentative"
981 Cl Cl "" "Cl in acyl chloride tentative"
982 Br Br "" "Br in acyl bromide tentative"
983 CA C "" "C(OCF3): trifluoroanisole"
984 OS O "" "O: trifluoroanisole"
985 CT C "" "C in CF3: trifluoroanisole"
986 F F "" "F: trifluoroanisole"
987 N N "" "N: N-methyl,N-phenylacetamide"
988 CA C "" "ipso C in N-methyl,N-phenylacetamide"
989 CT C "" "C in CH2NR2 - benzyl amines; C(CH2NH2) is #221"
990 C C "" "C in hydroxamic acid jtr 11/98"
991 C C "" "C in aromatic hydroxamic acid"
992 O O "" "O in hydroxamic acid"
993 N N "" "N in hydroxamic acid"
994 H H "" "HN in hydroxamic acid"
995 OH O "" "OH in hydroxamic acid"
996 HO H "" "HO in hydroxamic acid"
997 CT C "" "C in CHROR - benzyl ethers; C(CHROR) is #221"
998 CT C "" "C in CRROR - benzyl ethers; C(CRROR) is #221"
#999
1000 C! C "" "3-phenyl pyrrole C3"
1001 C! C "" "3-phenyl pyrrole C3'"
1002 C! C "" "4-phenyl imidazole C4"
1003 C! C "" "4-phenyl imidazole C4'"
1004 CA C "" "diphenylmethane Cipso"
1005 Zn Zn "" "JACS 113, 8262 (1991)"
#1006
#1007
#1008
#1009
#1010
1011 CT C "" "C(I) iodoalkane - primary"
1012 CT C "" "C(I) iodoalkane - secondary"
1013 CT C "" "C(I) iodoalkane - tertiary"
1014 I I "" "I iodoalkane"
1015 HC H "" "H in RCHI"
#1020
1021 N N "" "N of secondary N-phenyl sulfonamide"
1022 CA C "" "benzene C on N of N-phenyl sulfonamide"
#1023
1032 CA C "" "ipso C in benzoate ion"
1033 N N "" "N: N-phenylurea"
1034 CA C "" "ipso C in N-phenylurea"
1035 C C "" "C: CeqO in tert amide. Acyl R in amides"
1036 O O "" "O: CeqO in tert amide. is neutral - use"
1037 NM N "" "N: tertiary amide"
1038 CT C "" "C on N: tertiary amide CH3"
1039 CT C "" "C on N: tertiary amide CH2R"
1040 CT C "" "C on N: tertiary amide CHR2"
1041 CT C "" "C on N: tertiary amide CR3"
1042 HC H "" "H on CT:tertiary amide"
1043 C C "" "C: CeqO in tert formamide."
1044 O O "" "O: CeqO in tert formamide."
1045 HC H "" "H on CO: tert formamide"
#1046
#1047
#1048
#1049
#1050
1100 F F "" "F- 1100-1114 provide"
1101 Cl Cl "" "Cl- sigmas that yield the"
1102 Br Br "" "Br- correct free energies"
1103 I I "" "I- of hydration for"
1104 ions these "" " these ions using"
#1105
1106 Li Li "" "Li+ The epsilons are"
1107 Na Na "" "Na+ unchanged from"
1108 K K "" "K+ 400-414."
1109 Rb Rb "" "Rb+"
1110 Cs Cs "" "Cs+"
1111 Mg Mg "" "Mg++"
1112 Ca Ca "" "Ca++"
1113 Sr Sr "" "Sr++"
1114 Ba Ba "" "Ba++"
#1115
#1116
1120 CT C "" "C in CH3NR3+ July 2005"
1121 CT C "" "C in RCH2NR3+ WLJ"
1122 CT C "" "C in R2CHNR3+"
1123 CT C "" "C in R3CNR3+"
1124 HC H "" "H in CH3NR3+"
1125 N3 N "" "N (ArNR3+) Anilinium Ion"
1126 CA C "" "Cipso (ArNR3+)"
1127 N3 N "" "N (ArNR2H+)"
1128 CA C "" "Cipso (ArNR2H+)"
#1129
#1130
1200 CT C "" "CB in N-Me HIS"
1233 S S "" "S thiazole jlj0003"
1234 CR C "" "C2 thiazole jlj0003"
1235 NB N "" "N thiazole jlj0003"
1236 CV C "" "C4 thiazole jlj0003"
1237 CW C "" "C5 thiazole jlj0003"
1239 HA H "" "H4 thiazole jlj0003"
1240 HA H "" "H5 thiazole jlj0003"
end

# Lennard-Jones parameters
# TYP eq Numerical OPLS atom type (used for unique internal id of type); AN eq atomic no.; AT eq AMBER/OPLS atom type
#-- Types 1-18, 35, 53 give generic L-J parameters for QM/MM calculations. LJ params for H on heteroatom are set to zero by
BOSS.
#-- For types 1-53 entries with 2 decimal places need verification, e.g., Be, B.
#TYP AT CHARGE SIGMA EPSILON
inter lj
1 H 0.000 0.030 2.460
2 He 0.000 0.020 2.556
3 Li 0.000 0.018 2.126
4 Be 0.000 0.05 3.25
5 B 0.000 0.05 3.60
6 C 0.000 0.070 3.550
7 N 0.000 0.170 3.250
8 O 0.000 0.170 3.000
9 F 0.000 0.060 2.900
10 Ne 0.000 0.069 2.780
11 Na 0.000 0.003 3.330
12 Mg 0.000 0.05 3.40
13 Al 0.000 0.10 4.05
14 Si 0.000 0.10 4.00
15 P 0.000 0.200 3.740
16 S 0.000 0.250 3.550
17 Cl 0.000 0.300 3.400
18 Ar 0.000 0.234 3.401
#-- 2-A probe (TYP 20)
20 Ne 0.000 0.100 2.0
35 Br 0.000 0.470 3.470
53 I 0.000 0.58 3.55
#
54 F -0.220 0.061 2.940
55 C2 0.220 0.118 3.905
#56
#57
#58
#59
#60
61 C 0.550 0.105 3.750
62 O -0.500 0.210 2.960
63 OH -0.580 0.170 3.000
64 C3 0.080 0.160 3.910
65 HO 0.450 0.0 0.0
66 C4 0.0 0.294 3.730
67 C3 0.0 0.207 3.775
68 C3 0.0 0.175 3.905
69 C3 0.0 0.160 3.910
70 C3 0.0 0.145 3.960
71 C2 0.0 0.118 3.905
72 C9 0.0 0.140 3.850
73 CH 0.0 0.080 3.850
74 C8 0.0 0.115 3.800
75 CD 0.0 0.110 3.750
76 CT 0.0 0.050 3.800
77 C7 0.0 0.105 3.750
78 OH -0.700 0.170 3.070
79 HO 0.435 0.0 0.0
80 C3 0.265 0.207 3.775
81 C2 0.265 0.118 3.905
82 SH -0.470 0.250 3.700
83 SH -0.450 0.250 3.550
84 S -0.470 0.250 3.550
85 S -0.300 0.250 3.550
86 HS 0.235 0.0 0.0
87 HS 0.270 0.0 0.0
88 C3 0.180 0.207 3.775
89 C2 0.180 0.118 3.905
90 C3 0.235 0.170 3.800
91 C2 0.235 0.118 3.800
92 C3 0.300 0.170 3.800
93 C2 0.300 0.118 3.800
94 NZ -0.430 0.170 3.200
95 CZ 0.280 0.150 3.650
96 C3 0.150 0.207 3.775
#97 OW 0.0 0.16 3.12
#98 HW 0.241 0.0 0.0
#99 LP -0.241 0.0 0.0
100 DM 0.0 0.0 0.0
101 He 0.000 0.020 2.556
102 Ne 0.0 0.069 2.780
103 Ar 0.000 0.2339 3.401
104 Kr 0.000 0.3170 3.624
105 Xe 0.000 0.4330 3.935
106 CH 0.265 0.080 3.850
107 CT 0.265 0.050 3.800
108 OS -0.50 0.170 3.000
109 C3 0.25 0.170 3.800
110 C2 0.25 0.118 3.800
# TIP3P (TIP3F and TIP4P Water Models in separate forcefields)
#111 OW -0.834 0.1521 3.15061
#112 HW 0.417 0.0 0.0
#113 OW 0.0 0.1550 3.15365
#114 HW 0.520 0.0 0.0
#115 LP -1.040 0.0 0.0
#116 OW -0.822 0.1500 3.1760
#117 HW 0.411 0.0 0.0
118 C2 0.500 0.118 3.800
119 Cl -0.250 0.300 3.400
120 CH 0.420 0.080 3.800
121 Cl -0.140 0.300 3.470
122 CT 0.248 0.050 3.800
123 Cl -0.062 0.266 3.470
124 SZ 0.139 0.395 3.56
125 OY -0.459 0.280 2.93
126 C3 0.160 0.160 3.81
127 NT -1.020 0.170 3.42
128 H 0.340 0.0 0.0
129 O -0.500 0.210 2.960
130 N -0.570 0.170 3.250
131 C 0.500 0.115 3.800
132 C3 0.285 0.170 3.80
133 OW -0.820 0.1554 3.16557
134 HW 0.410 0.0 0.0
#-- OPLS-AA Parameters Start Here
135 CT -0.18 0.066 3.500
136 CT -0.12 0.066 3.500
137 CT -0.06 0.066 3.500
138 CT -0.24 0.066 3.500
139 CT 0.00 0.066 3.500
140 HC 0.06 0.030 2.500
141 CM 0.000 0.076 3.550
142 CM -0.115 0.076 3.550
143 CM -0.230 0.076 3.550
144 HC 0.115 0.030 2.420
145 CA -0.115 0.070 3.550
146 HA 0.115 0.030 2.420
147 CA 0.000 0.070 3.550
148 CT -0.065 0.066 3.500
149 CT -0.005 0.066 3.500
150 Ceq -0.115 0.076 3.550
151 Cl -0.200 0.300 3.400
152 CT -0.006 0.066 3.500
153 HC 0.103 0.030 2.500
154 OH -0.683 0.170 3.120
155 HO 0.418 0.0 0.0
156 HC 0.040 0.030 2.500
157 CT 0.145 0.066 3.500
158 CT 0.205 0.066 3.500
159 CT 0.265 0.066 3.500
160 CT 0.1263 0.066 3.500
161 CT 0.5323 0.062 3.250
162 OH -0.6351 0.170 3.070
163 HO 0.4286 0.000 0.00
164 F -0.2057 0.061 2.940
165 HC 0.0825 0.030 2.500
166 CA 0.150 0.070 3.550
167 OH -0.585 0.170 3.070
168 HO 0.435 0.0 0.0
169 OH -0.700 0.170 3.070
170 HO 0.435 0.0 0.0
171 OH -0.730 0.170 3.070
172 HO 0.465 0.0 0.0
173 CT 0.145 0.066 3.500
174 CT 0.205 0.066 3.500
175 CT 0.265 0.066 3.500
176 HC 0.060 0.030 2.500
177 OS -0.170 0.140 2.900
178 Ceq 0.000 0.076 3.550
179 OS -0.285 0.140 2.900
180 OS -0.400 0.140 2.900
181 CT 0.110 0.066 3.500
182 CT 0.140 0.066 3.500
183 CT 0.170 0.066 3.500
184 CT 0.200 0.066 3.500
185 HC 0.030 0.030 2.500
186 OS -0.400 0.140 2.900
187 OH -0.700 0.170 3.070
188 HO 0.435 0.0 0.0
189 CO 0.200 0.066 3.500
190 HC 0.100 0.030 2.500
191 CO 0.265 0.066 3.500
192 HC 0.100 0.030 2.500
193 CO 0.300 0.066 3.500
194 HC 0.100 0.030 2.500
195 CO 0.365 0.066 3.500
196 HC 0.100 0.030 2.500
197 CO 0.400 0.066 3.500
198 CO 0.465 0.066 3.500
199 CA 0.085 0.070 3.550
200 SH -0.335 0.250 3.550
201 SH -0.470 0.250 3.700
202 S -0.435 0.250 3.550
203 S -0.2175 0.250 3.550
204 HS 0.155 0.0 0.0
205 HS 0.235 0.0 0.0
206 CT 0.060 0.066 3.500
207 CT 0.120 0.066 3.500
208 CT 0.180 0.066 3.500
209 CT 0.0375 0.066 3.500
210 CT 0.0975 0.066 3.500
211 CT 0.1575 0.066 3.500
212 CT 0.2175 0.066 3.500
213 CT 0.0375 0.066 3.500
214 CT 0.0975 0.066 3.500
215 CT 0.1575 0.066 3.500
216 CT 0.2175 0.066 3.500
217 CT 0.000 0.066 3.500
218 CT 0.200 0.066 3.500
219 CT 0.260 0.066 3.500
220 CT 0.320 0.066 3.500
221 CA -0.055 0.070 3.550
222 S -0.320 0.250 3.550
223 CT 0.080 0.066 3.500
224 CT 0.140 0.066 3.500
225 CT 0.200 0.066 3.500
226 Cl -0.120 0.300 3.400
227 CM 0.005 0.076 3.550
228 CA 0.1025 0.070 3.550
229 CT 0.140 0.066 3.500
230 CT 0.200 0.066 3.500
231 C 0.700 0.105 3.750
232 C 0.565 0.105 3.750
233 C 0.585 0.105 3.750
234 C 0.615 0.105 3.750
235 C 0.500 0.105 3.750
236 O -0.500 0.210 2.960
237 N -0.760 0.170 3.250
238 N -0.500 0.170 3.250
239 N -0.140 0.170 3.250
240 H 0.380 0.0 0.0
241 H 0.300 0.0 0.0
242 CT 0.020 0.066 3.500
243 CT -0.110 0.066 3.500
244 CT 0.080 0.066 3.500
245 CT -0.050 0.066 3.500
246 CT 0.010 0.066 3.500
247 C 0.142 0.105 3.750
248 O -0.390 0.210 2.960
249 N -0.542 0.170 3.250
250 H 0.333 0.0 0.0
251 N -0.490 0.170 3.250
252 C 0.420 0.105 3.750
253 O -0.420 0.210 2.960
254 H 0.370 0.000 0.000
255 HC 0.060 0.020 2.500
256 CT -0.120 0.066 3.500
257 CT -0.060 0.066 3.500
258 CT 0.000 0.066 3.500
259 CT 0.060 0.066 3.500
260 CA 0.035 0.070 3.550
261 CZ 0.395 0.150 3.650
262 NZ -0.430 0.170 3.200
263 CA 0.180 0.070 3.550
264 Cl -0.180 0.300 3.400
265 N -0.385 0.170 3.250
266 CA 0.085 0.070 3.550
267 C 0.520 0.105 3.750
268 OH -0.530 0.170 3.000
269 O -0.440 0.210 2.960
270 HO 0.450 0.0 0.0
271 C 0.700 0.105 3.750
272 O2 -0.800 0.210 2.960
273 CT -0.280 0.066 3.500
274 CT -0.220 0.066 3.500
275 CT -0.160 0.066 3.500
276 CT -0.100 0.066 3.500
277 C 0.450 0.105 3.750
278 O -0.450 0.210 2.960
279 HC 0.000 0.015 2.420
280 C 0.470 0.105 3.750
281 O -0.470 0.210 2.960
282 HC 0.060 0.015 2.420
283 CT 0.040 0.066 3.500
284 CT -0.020 0.066 3.500
285 CT -0.090 0.066 3.500
286 N3 -0.40 0.170 3.250
287 N3 -0.30 0.170 3.250
288 N3 0.00 0.170 3.250
289 H3 0.35 0.0 0.0
290 H3 0.33 0.0 0.0
291 CT 0.130 0.066 3.500
292 CT 0.190 0.066 3.500
293 CT 0.250 0.066 3.500
294 CT 0.310 0.066 3.500
295 CT 0.230 0.066 3.500
296 CT 0.170 0.066 3.500
297 CT 0.110 0.066 3.500
298 CT 0.090 0.066 3.500
299 CT 0.150 0.066 3.500
300 N2 -0.800 0.170 3.250
301 H3 0.460 0.0 0.0
302 CA 0.640 0.050 3.550
303 N2 -0.700 0.170 3.250
304 H3 0.440 0.0 0.0
305 CT 0.200 0.066 3.500
306 CT -0.110 0.066 3.500
307 CT 0.190 0.066 3.500
308 CT -0.050 0.066 3.500
309 N3 -0.20 0.170 3.250
310 H3 0.31 0.0 0.0
311 NC -0.46 0.17 3.25
312 CA 0.36 0.08 3.50
313 N2 -0.85 0.17 3.25
314 H 0.37 0.0 0.0
315 CA -0.15 0.08 3.50
316 HA 0.10 0.05 2.50
317 CA -0.04 0.08 3.50
318 HA 0.10 0.05 2.50
319 NA -0.60 0.17 3.25
320 C 0.50 0.105 3.75
321 NA -0.51 0.17 3.25
322 C 0.45 0.105 3.75
323 CM -0.07 0.08 3.50
324 CM 0.08 0.08 3.50
325 H 0.41 0.0 0.0
326 O -0.40 0.210 2.96
327 H 0.36 0.0 0.0
328 O -0.42 0.210 2.96
329 HC 0.10 0.05 2.50
330 HC 0.10 0.05 2.50
331 CT -0.14 0.08 3.50
332 HC 0.08 0.05 2.50
333 NA -0.56 0.17 3.25
334 C 0.55 0.105 3.75
335 NC -0.54 0.17 3.25
336 CA 0.46 0.08 3.50
337 CM -0.06 0.08 3.50
338 CM 0.10 0.08 3.50
339 H 0.38 0.0 0.0
340 O -0.48 0.21 2.96
341 N2 -0.79 0.17 3.25
342 H 0.385 0.0 0.0
343 H 0.355 0.0 0.0
344 HC 0.10 0.05 2.50
345 H4 0.10 0.05 2.50
346 NC -0.53 0.17 3.25
347 CQ 0.22 0.08 3.50
348 NC -0.55 0.17 3.25
349 CB 0.38 0.08 3.50
350 CB 0.15 0.08 3.50
351 CA 0.44 0.08 3.50
352 NB -0.49 0.17 3.25
353 CK 0.20 0.08 3.50
354 NA -0.50 0.17 3.25
355 H5 0.20 0.05 2.50
356 N2 -0.81 0.17 3.25
357 H 0.385 0.0 0.0
358 H 0.355 0.0 0.0
359 H5 0.20 0.05 2.50
360 H 0.35 0.0 0.0
361 NA -0.56 0.17 3.25
362 CA 0.46 0.08 3.50
363 NC -0.51 0.17 3.25
364 CB 0.34 0.08 3.50
365 CB 0.12 0.08 3.50
366 C 0.52 0.105 3.75
367 H 0.38 0.0 0.0
368 N2 -0.80 0.17 3.25
369 H 0.40 0.0 0.0
370 O -0.51 0.21 2.96
371 CT -0.01 0.08 3.50
372 HC 0.12 0.05 2.50
373 CT -0.01 0.08 3.50
374 HC 0.14 0.05 2.50
375 CT -0.01 0.08 3.50
376 HC 0.13 0.05 2.50
377 NA -0.64 0.17 3.25
378 C 0.65 0.105 3.75
379 NA -0.74 0.17 3.25
380 CA 0.66 0.08 3.50
381 CM -0.06 0.08 3.50
382 CM 0.10 0.08 3.50
383 H 0.49 0.0 0.0
384 O -0.30 0.21 2.96
385 H 0.48 0.0 0.0
386 N2 -0.81 0.17 3.25
387 H 0.46 0.0 0.0
388 H 0.43 0.0 0.0
389 HA 0.14 0.05 2.50
390 H4 0.14 0.05 2.50
391 CT 0.01 0.08 3.50
392 HC 0.16 0.05 2.50
393 P 0.780 0.200 3.740
394 O2 -0.660 0.210 2.960
395 OS -0.430 0.170 3.000
396 CT 0.020 0.066 3.550
397 CM 0.18 0.08 3.50
398 Cl -0.060 0.300 3.400
399 CM 0.120 0.076 3.550
400 F -1.0 0.72000 2.73295
401 Cl -1.0 0.11779 4.41724
402 Br -1.0 0.09000 4.62376
403 I -1.0 0.07000 5.40000
404 Li 1.0 6.25000 1.25992
405 Na 1.0 1.60714 1.89744
406 Li 1.00 0.018279 2.126452
407 Na 1.00 0.002772 3.330445
408 K 1.00 0.000328 4.934628
409 Rb 1.00 0.000171 5.621773
410 Cs 1.00 0.000081 6.715999
411 Mg 2.00 0.875044 1.644471
412 Ca 2.00 0.449657 2.412031
413 Sr 2.00 0.118226 3.102688
414 Ba 2.00 0.047096 3.816610
415 C3 -0.40 0.30 4.20
416 HC 0.10 0.05 2.50
417 SH -0.90 0.50 4.25
418 C3 -0.20 0.30 4.20
419 HC 0.06 0.05 2.50
420 OH -0.98 0.25 3.15
421 CT -1.07 0.30 4.20
422 HC 0.19 0.05 2.50
423 CZ 0.51 0.15 3.65
424 NZ -0.82 0.25 3.40
425 C3 -0.30 0.30 4.20
426 HC 0.07 0.05 2.50
427 N3 -1.31 0.25 3.40
428 H 0.40 0.05 2.50
429 C3 -0.40 0.30 4.20
430 HC 0.08 0.05 2.50
431 CT 0.00 0.30 4.20
432 HC 0.07 0.05 2.50
433 LP -0.98 0.0 0.0
434 OH -1.300 0.250 3.200
435 HO 0.300 0.0 0.0
436 U 2.500 0.400 2.81524
437 OU -0.250 0.200 3.11815
438 CT 0.27 0.066 3.50
#439
440 P 1.62 0.200 3.74
441 O2 -0.92 0.200 3.15
442 OS -0.60 0.140 2.90
443 CT 0.30 0.066 3.50
444 HC -0.03 0.030 2.50
445 P 1.92 0.200 3.74
446 O2 -1.12 0.200 3.15
447 OS -0.70 0.140 2.90
448 CT 0.44 0.066 3.50
449 HC -0.10 0.030 2.50
450 P 1.62 0.200 3.74
451 O2 -0.97 0.200 3.15
452 OS -0.63 0.140 2.90
453 CT 0.28 0.066 3.50
454 HC -0.02 0.030 2.50
455 CT -0.51 0.066 3.50
456 HC 0.08 0.030 2.50
457 CA -0.14 0.070 3.55
458 CT 0.32 0.066 3.50
459 HC 0.02 0.030 2.50
460 CA -0.04 0.070 3.55
461 CT -0.47 0.066 3.50
462 HC 0.12 0.030 2.50
463 CA 0.14 0.070 3.55
464 CT 0.24 0.066 3.500
465 C 0.510 0.105 3.750
466 O -0.430 0.210 2.960
467 OS -0.330 0.170 3.000
468 CT 0.160 0.066 3.500
469 HC 0.030 0.015 2.420
470 C 0.635 0.105 3.750
471 C 0.625 0.105 3.750
472 CA 0.135 0.070 3.550
473 OS -0.215 0.170 3.000
474 SY 1.48 0.25 3.55
475 OY -0.68 0.17 2.96
476 CT -0.54 0.066 3.50
477 HC 0.18 0.030 2.50
478 N -1.00 0.170 3.250
479 H 0.44 0.0 0.0
480 N -0.80 0.170 3.250
481 H 0.41 0.0 0.0
482 CT 0.18 0.066 3.50
483 HC 0.03 0.030 2.50
484 CT 0.39 0.066 3.50
485 HC -0.06 0.030 2.50
486 CT -0.18 0.066 3.50
487 HC 0.06 0.030 2.50
488 CA 0.00 0.070 3.55
489 CA 0.03 0.070 3.55
490 CT 0.19 0.066 3.500
491 CT 0.22 0.066 3.500
492 CT 0.25 0.066 3.500
493 SY 1.374 0.25 3.55
494 OY -0.687 0.17 2.96
495 SZ 0.245 0.395 3.56
496 SZ 0.130 0.395 3.56
497 OY -0.420 0.280 2.93
498 CT -0.035 0.066 3.500
499 CT 0.025 0.066 3.500
500 Cstar 0.075 0.070 3.550
501 CB -0.055 0.070 3.550
502 CN 0.130 0.070 3.550
503 NA -0.570 0.170 3.250
504 H 0.420 0.000 0.000
505 CT -0.005 0.066 3.500
506 CR 0.295 0.070 3.550
507 CV -0.015 0.070 3.550
508 CW 0.015 0.070 3.550
509 CR 0.385 0.070 3.550
510 CX 0.215 0.070 3.550
511 NB -0.490 0.170 3.250
512 NA -0.540 0.170 3.250
513 H 0.460 0.000 0.000
514 CW -0.115 0.070 3.550
515 CT 0.055 0.066 3.500
516 CT 0.115 0.066 3.500
517 CM -0.030 0.076 3.550
518 CM 0.085 0.076 3.550
519 C! 0.000 0.070 3.550
520 NC -0.678 0.170 3.250
521 CA 0.473 0.070 3.550
522 CA -0.447 0.070 3.550
523 CA 0.227 0.070 3.550
524 HA 0.012 0.030 2.420
525 HA 0.155 0.030 2.420
526 HA 0.065 0.030 2.420
527 NC -0.468 0.170 3.250
528 CA 0.192 0.070 3.550
529 HA 0.042 0.030 2.420
542 NA -0.239 0.170 3.250
543 CW -0.163 0.070 3.550
544 CS -0.149 0.070 3.550
545 H 0.317 0.000 0.000
546 HA 0.155 0.030 2.420
547 HA 0.118 0.030 2.420
530 NC -0.839 0.170 3.250
531 CQ 0.874 0.070 3.550
532 CA 0.653 0.070 3.550
533 CA -0.689 0.070 3.550
534 HA -0.032 0.030 2.420
535 HA 0.011 0.030 2.420
536 HA 0.197 0.030 2.420
537 NC -0.331 0.170 3.250
538 CA 0.378 0.070 3.550
539 CA -0.160 0.070 3.550
540 HA -0.009 0.030 2.420
541 HA 0.122 0.030 2.420
548 NA -0.059 0.170 3.250
549 NB -0.491 0.170 3.250
550 CU 0.246 0.070 3.550
551 CS -0.320 0.070 3.550
552 CW -0.034 0.070 3.550
553 H 0.301 0.000 0.000
554 HA 0.072 0.030 2.420
555 HA 0.150 0.030 2.420
556 HA 0.135 0.030 2.420
557 NA -0.257 0.170 3.250
558 CR 0.275 0.070 3.550
559 NB -0.563 0.170 3.250
560 CV 0.185 0.070 3.550
561 CW -0.286 0.070 3.550
562 H 0.306 0.000 0.000
563 HA 0.078 0.030 2.420
564 HA 0.075 0.030 2.420
565 HA 0.187 0.030 2.420
566 OS -0.190 0.140 2.900
567 CW -0.019 0.070 3.550
568 CS -0.154 0.076 3.550
569 HA 0.142 0.030 2.420
570 HA 0.126 0.030 2.420
571 OS -0.257 0.140 2.900
572 CR 0.511 0.070 3.550
573 NB -0.590 0.170 3.250
574 CV 0.169 0.070 3.550
575 CW -0.148 0.070 3.550
576 HA 0.043 0.030 2.420
577 HA 0.091 0.030 2.420
578 HA 0.181 0.030 2.420
579 OS -0.122 0.140 2.900
580 NB -0.413 0.170 3.250
581 CU 0.405 0.070 3.550
582 CS -0.455 0.070 3.550
583 CW 0.250 0.070 3.550
584 HA 0.053 0.030 2.420
585 HA 0.184 0.030 2.420
586 HA 0.098 0.030 2.420
587 NA -0.500 0.170 3.250
588 CW 0.001 0.070 3.550
589 CS -0.390 0.070 3.550
590 CA -0.270 0.070 3.550
591 CA -0.127 0.070 3.550
592 CA -0.108 0.070 3.550
593 CA -0.258 0.070 3.550
594 CN 0.220 0.070 3.550
595 CB 0.225 0.070 3.550
596 H 0.376 0.000 0.000
597 HA 0.147 0.030 2.420
598 HA 0.172 0.030 2.420
599 HA 0.155 0.030 2.420
600 HA 0.107 0.030 2.420
601 HA 0.110 0.030 2.420
602 HA 0.140 0.030 2.420
603 NC -0.694 0.170 3.250
604 CA 0.425 0.070 3.550
605 CA -0.359 0.070 3.550
606 CA -0.008 0.070 3.550
607 CA -0.197 0.070 3.550
608 CA -0.112 0.070 3.550
609 CA -0.070 0.070 3.550
610 CA -0.307 0.070 3.550
611 CA 0.563 0.070 3.550
612 CA -0.051 0.070 3.550
613 HA 0.028 0.030 2.420
614 HA 0.146 0.030 2.420
615 HA 0.119 0.030 2.420
616 HA 0.133 0.030 2.420
617 HA 0.113 0.030 2.420
618 HA 0.114 0.030 2.420
619 HA 0.157 0.030 2.420
620 NC -0.760 0.170 3.250
621 CQ 0.679 0.070 3.550
622 NC -0.788 0.170 3.250
623 CB 0.736 0.070 3.550
624 CB 0.038 0.070 3.550
625 CA 0.343 0.070 3.550
626 NB -0.642 0.170 3.250
627 CK 0.452 0.070 3.550
628 NA -0.682 0.170 3.250
629 HA 0.024 0.030 2.420
630 HA 0.101 0.030 2.420
631 HA 0.086 0.030 2.420
632 H 0.413 0.000 0.000
633 S -0.030 0.250 3.550
634 CR 0.242 0.070 3.550
635 NB -0.515 0.170 3.250
636 CV 0.228 0.070 3.550
637 CW -0.299 0.070 3.550
638 HA 0.101 0.030 2.420
639 HA 0.068 0.030 2.420
640 HA 0.205 0.030 2.420
641 NC -0.951 0.170 3.250
642 CQ 0.965 0.070 3.550
643 HA -0.014 0.030 2.420
644 CA 0.130 0.070 3.550
645 CT 0.052 0.066 3.500
646 NC -0.599 0.170 3.250
647 CA 0.392 0.070 3.550
648 CA -0.348 0.070 3.550
649 CA 0.020 0.070 3.550
650 CA -0.042 0.070 3.550
651 CA 0.347 0.070 3.550
652 CA -0.196 0.070 3.550
653 HA 0.032 0.030 2.420
654 HA 0.146 0.030 2.420
655 HA 0.108 0.030 2.420
656 HA 0.140 0.030 2.420
657 NA 0.122 0.170 3.250
658 CR 0.166 0.070 3.550
659 NB -0.580 0.170 3.250
660 CV 0.173 0.070 3.550
661 CW -0.395 0.070 3.550
662 CT -0.199 0.066 3.500
663 HA 0.118 0.030 2.420
664 HA 0.093 0.030 2.420
665 HA 0.208 0.030 2.420
666 HC 0.098 0.030 2.500
667 CT -0.139 0.066 3.500
668 CT -0.079 0.066 3.500
669 CT 0.099 0.066 3.500
670 CT -0.168 0.066 3.500
671 CT -0.108 0.066 3.500
672 CT -0.189 0.066 3.500
673 CT -0.129 0.066 3.500
674 CT -0.169 0.066 3.500
675 CT -0.109 0.066 3.500
676 CT -0.138 0.066 3.500
677 CT -0.078 0.066 3.500
678 CT -0.025 0.066 3.500
679 CT 0.035 0.066 3.500
680 CT -0.038 0.066 3.500
681 CT 0.022 0.066 3.500
682 SH -0.334 0.250 3.550
683 HS 0.255 0.0 0.0
684 CA 0.523 0.070 3.550
685 Cdoll 0.500 0.105 3.750
686 Ndoll -0.140 0.170 3.250
687 CY 0.2275 0.066 3.500
688 CY 0.140 0.066 3.500
689 CT -0.008 0.066 3.500
690 C! 0.588 0.070 3.550
691 C! -0.103 0.070 3.550
692 C! -0.332 0.070 3.550
693 C! 0.040 0.070 3.550
694 C! 0.342 0.070 3.550
695 C! -0.050 0.070 3.550
696 S -0.205 0.250 3.550
697 Ac 3.000 0.054 3.473
698 Th 4.000 0.050 3.300
699 Am 3.000 0.050 3.300
700 C+ 0.619 0.076 3.550
701 CT -0.395 0.066 3.500
702 HC 0.174 0.030 2.500
703 La 3.000 0.060 3.750
704 Nd 3.000 0.054 3.473
705 Eu 3.000 0.050 3.300
706 Gd 3.000 0.050 3.300
707 Yb 3.000 0.040 2.950
708 CM -0.344 0.076 3.550
709 Cl -0.628 0.300 3.400
710 HC 0.200 0.030 2.420
711 CY -0.12 0.066 3.500
712 CY -0.06 0.066 3.500
713 CY 0.00 0.066 3.500
714 CA -0.230 0.070 3.550
715 HA 0.030 0.030 2.420
716 CA -0.099 0.070 3.550
717 HA 0.099 0.030 2.420
718 CA 0.220 0.070 3.550
719 F -0.220 0.061 2.850
720 CA 0.130 0.070 3.550
721 F -0.130 0.061 2.850
722 Br -0.220 0.470 3.470
723 C2 0.220 0.118 3.905
724 CA 0.150 0.070 3.550
725 CT 0.450 0.062 3.250
726 F -0.200 0.061 2.940
727 CA 0.200 0.070 3.550
728 F -0.200 0.061 2.850
729 CA 0.200 0.070 3.550
730 Br -0.200 0.470 3.470
731 CA 0.100 0.070 3.550
732 I -0.100 0.600 3.750
733 CY 0.055 0.066 3.500
734 SH -0.220 0.250 3.550
735 CA 0.065 0.070 3.550
736 CA 0.013 0.070 3.550
737 CA -0.106 0.070 3.550
738 CA -0.090 0.070 3.550
739 CA -0.119 0.070 3.550
740 HA 0.141 0.030 2.420
741 HA 0.129 0.030 2.420
742 CA 0.827 0.050 3.550
743 N2 -0.885 0.170 3.250
744 H 0.426 0.000 0.000
745 H 0.465 0.000 0.000
746 HA 0.119 0.030 2.420
747 CT -0.02 0.066 3.500
748 CT 0.04 0.066 3.500
749 NY -0.620 0.17 3.25
750 NZ -0.785 0.17 3.25
751 NY -0.785 0.17 3.25
752 CA 0.550 0.050 3.550
753 NZ -0.560 0.170 3.200
754 CZ 0.460 0.066 3.300
755 CT -0.080 0.066 3.300
756 CT -0.020 0.066 3.300
757 CT 0.040 0.066 3.300
758 CT 0.100 0.066 3.300
759 HC 0.06 0.015 2.500
760 NO 0.54 0.12 3.25
761 ON -0.37 0.17 2.96
762 CT 0.02 0.066 3.500
763 HC 0.06 0.015 2.500
764 CT 0.08 0.066 3.500
765 CT 0.14 0.066 3.500
766 CT 0.20 0.066 3.500
767 NO 0.65 0.12 3.25
768 CA 0.09 0.070 3.550
769 CT 0.035 0.066 3.300
770 NC -0.900 0.170 3.250
771 O -0.500 0.210 2.960
772 C 0.860 0.105 3.750
773 OS -0.450 0.170 3.000
774 CT 0.210 0.066 3.500
775 CT 0.160 0.066 3.500
776 CT -0.100 0.066 3.500
777 HC 0.030 0.015 2.420
778 HC 0.030 0.015 2.420
779 HC 0.060 0.015 2.420
#780
781 P+ 0.9684 0.200 3.740
782 CT -0.5081 0.066 3.500
783 CT -0.0080 0.066 3.500
784 HC 0.1720 0.030 2.500
785 P 1.3400 0.200 3.740
786 F -0.3900 0.061 3.1181
787 N 0.794 0.170 3.150
788 O -0.598 0.210 2.860
#789
790 CA 0.150 0.070 3.550
791 CT 0.450 0.062 3.250
792 F -0.200 0.061 2.940
#793
#794
#795 OW 0.0 0.1000 3.270
#796 HW 0.511 0.0 0.0
#797 LP -1.022 0.0 0.0
#798
#799
#800-899 reserved
900 NT -0.900 0.170 3.300
901 NT -0.780 0.170 3.300
902 NT -0.630 0.170 3.300
903 CT 0.000 0.066 3.500
904 CT 0.020 0.066 3.500
905 CT 0.030 0.066 3.500
906 CT 0.060 0.066 3.500
907 CT 0.080 0.066 3.500
908 CT 0.090 0.066 3.500
909 H 0.360 0.0 0.0
910 H 0.380 0.0 0.0
911 HC 0.06 0.015 2.500
912 CT 0.120 0.066 3.500
913 CT 0.180 0.066 3.500
914 CT 0.140 0.066 3.500
915 CT 0.150 0.066 3.500
916 CA 0.180 0.070 3.550
917 CA 0.200 0.070 3.550
918 CA 0.210 0.070 3.550
919 CT 0.115 0.066 3.500
920 CT 0.175 0.066 3.500
921 CT 0.235 0.066 3.500
922 CT 0.195 0.066 3.500
923 CT 0.1525 0.066 3.500
924 CT 0.135 0.066 3.500
925 CZ -0.210 0.086 3.300
926 HC 0.200 0.015 2.420
927 CZ 0.010 0.210 3.300
928 CZ 0.010 0.135 3.300
929 CZ 0.010 0.100 3.300
930 HC 0.060 0.015 2.500
931 CO 0.450 0.066 3.500
932 CO 0.480 0.066 3.500
933 CO 0.510 0.066 3.500
934 OH -0.655 0.170 3.120
935 HO 0.390 0.0 0.0
936 Nstar -0.50 0.17 3.25
937 Nstar -0.56 0.17 3.25
938 Nstar -0.60 0.17 3.25
939 CZ 0.000 0.210 3.300
940 N3 -0.10 0.170 3.250
941 H3 0.29 0.0 0.0
942 CT 0.090 0.066 3.500
943 CT 0.150 0.066 3.500
944 CT 0.210 0.066 3.500
945 CT 0.270 0.066 3.500
946 CW 0.096 0.070 3.550
947 CS -0.039 0.076 3.550
948 C! 0.027 0.070 3.550
949 C! 0.011 0.070 3.550
950 HC 0.074 0.030 2.500
951 CT -0.029 0.066 3.500
952 C 0.700 0.105 3.750
953 N3 -0.352 0.170 3.250
954 O2 -0.709 0.210 2.960
955 H3 0.317 0.0 0.0
#-- Alkyl Halides - JPCB 108, 16264 (2004) - for iodides, see 1011-1015
956 F -0.220 0.061 2.940
957 CT 0.020 0.066 3.500
958 HC 0.100 0.030 2.500
959 CT 0.120 0.066 3.500
960 CT 0.220 0.066 3.500
961 CT 0.36 0.066 3.500
962 CT 0.24 0.066 3.500
963 CT 0.12 0.066 3.500
964 CT 0.48 0.097 3.500
965 F -0.120 0.053 2.950
966 CT 0.250 0.062 3.250
967 HC 0.150 0.030 2.500
968 CT -0.080 0.066 3.500
969 CT -0.106 0.066 3.500
970 Cl -0.200 0.300 3.400
971 CT -0.006 0.066 3.500
972 HC 0.103 0.030 2.500
973 CT 0.097 0.066 3.500
974 CT 0.200 0.066 3.500
975 Br -0.200 0.470 3.470
976 CT -0.006 0.066 3.500
977 HC 0.103 0.030 2.500
978 CT 0.097 0.066 3.500
979 CT 0.200 0.066 3.500
#
980 F -0.080 0.061 2.940
981 Cl -0.080 0.300 3.400
982 Br -0.080 0.470 3.470
983 CA 0.100 0.070 3.550
984 OS -0.250 0.140 2.900
985 CT 0.600 0.066 3.500
986 F -0.150 0.060 2.900
987 N -0.025 0.170 3.250
988 CA -0.045 0.070 3.550
989 CT 0.145 0.066 3.500
990 C 0.888 0.105 3.750
991 C 1.003 0.105 3.750
992 O -0.658 0.210 2.960
993 N -0.634 0.170 3.250
994 H 0.411 0.000 0.000
995 OH -0.442 0.170 3.120
996 HO 0.435 0.000 0.000
997 CT 0.225 0.066 3.500
998 CT 0.255 0.066 3.500
#999
1000 C! -0.034 0.070 3.550
1001 C! 0.003 0.070 3.550
1002 C! 0.300 0.070 3.550
1003 C! -0.040 0.070 3.550
1004 CA -0.0575 0.070 3.550
1005 Zn 2.0 0.0125 1.960
#1006
#1007
#1008
#1009
#1010
1011 CT -0.070 0.066 3.500
1012 CT 0.030 0.066 3.500
1013 CT 0.130 0.066 3.500
1014 I -0.130 0.600 3.750
1015 HC 0.100 0.030 2.500
#1020
1021 N -0.685 0.170 3.250
1022 CA 0.155 0.070 3.550
#1023
1032 CA -0.100 0.070 3.550
1033 N -0.427 0.170 3.250
1034 CA 0.218 0.070 3.550
1035 C 0.600 0.105 3.750
1036 O -0.600 0.210 2.960
1037 NM -0.360 0.170 3.250
1038 CT 0.000 0.066 3.500
1039 CT 0.060 0.066 3.500
1040 CT 0.120 0.066 3.500
1041 CT 0.180 0.066 3.500
1042 HC 0.060 0.015 2.420
1043 C 0.570 0.105 3.750
1044 O -0.570 0.210 2.960
1045 HC 0.000 0.015 2.420
#1046
#1047
#1048
#1049
#1050
#-- 1100-1114 provide sigmas that yield the correct free energies of hydration for these ions using GB/SA.
#-- The epsilons are unchanged from 400-414.
1100 F -1.0 0.72000 3.08
1101 Cl -1.0 0.11779 4.18
1102 Br -1.0 0.09000 4.51
1103 I -1.0 0.07000 5.15
#1104
#1105
1106 Li 1.00 0.018279 2.70
1107 Na 1.00 0.002772 3.35
1108 K 1.00 0.000328 4.06
1109 Rb 1.00 0.000171 4.32
1110 Cs 1.00 0.000081 4.82
1111 Mg 2.00 0.875044 2.91
1112 Ca 2.00 0.449657 3.47
1113 Sr 2.00 0.118226 3.82
1114 Ba 2.00 0.047096 4.18
#1115
#1116
1120 CT -0.050 0.066 3.500
1121 CT 0.050 0.066 3.500
1122 CT 0.150 0.066 3.500
1123 CT 0.250 0.066 3.500
1124 HC 0.100 0.030 2.500
1125 N3 0.115 0.170 3.250
1126 CA 0.135 0.070 3.550
1127 N3 0.015 0.170 3.250
1128 CA 0.155 0.070 3.550
#1129
#1130
1200 CT 0.088 0.066 3.500
1233 S 0.000 0.250 3.550
1234 CR 0.350 0.070 3.550
1235 NB -0.400 0.170 3.250
1236 CV 0.000 0.070 3.550
1237 CW -0.150 0.070 3.550
1239 HA 0.200 0.030 2.420
1240 HA 0.200 0.030 2.420
end

# Bond data
bonds harmonic
OW HW 1200.0 0.9572
#OW LP 1800.0 0.175
Cstar HC 680.0 1.08
C C2 634.0 1.522
C C3 634.0 1.522
C CA 800.0 1.49
C CB 894.0 1.419
C CD 938.0 1.4
C CH 634.0 1.522
#C CJ 820.0 1.444
C CM 820.0 1.444
C CT 634.0 1.522
Cdoll CY 634.0 1.522
Cdoll Ndoll 980.0 1.335
C N 980.0 1.335
C NM 980.0 1.335
C Nstar 848.0 1.383
C NA 836.0 1.388
C NC 914.0 1.358
#C Neq 914.0 1.29
C O 1140.0 1.229
Cdoll O 1140.0 1.229
C O2 1312.0 1.25
C OH 900.0 1.364
#C Seq 800.0 1.64
NO ON 1100.0 1.225
CT NO 750.0 1.49
CA NO 800.0 1.46
CA OH 900.0 1.364
CA OS 900.0 1.364
CB OS 680.0 1.36
CM OS 900.0 1.37
CM OH 900.0 1.37
C OS 428.0 1.327
Cstar C2 634.0 1.495
Cstar CB 776.0 1.459
#Cstar CG 1092.0 1.352
#Cstar CC 1092.0 1.352
Cstar CT 634.0 1.495
CS CT 634.0 1.495
Cstar CW 1092.0 1.352
CA CW 1092.0 1.367
CS CW 1092.0 1.367
CS CS 938.0 1.424
CS CB 938.0 1.424
CS HA 734.0 1.08
CU NB 820.0 1.32
CU CA 938.0 1.421
CU HA 734.0 1.08
NA NB 800.0 1.349
NB NB 800.0 1.28
OS NB 924.0 1.399
OS CR 924.0 1.357
C2 C2 520.0 1.526
C2 C3 520.0 1.526
C3 C3 520.0 1.526
C2 CA 634.0 1.51
C2 CD 634.0 1.51
#C2 CC 634.0 1.504
C2 CH 520.0 1.526
C2 N 674.0 1.449
C2 N2 674.0 1.463
C2 N3 734.0 1.471
CH NT 764.0 1.448
C2 NT 764.0 1.448
C3 NT 764.0 1.448
CT NT 764.0 1.448
NT NT 700.0 1.445
C2 OH 772.0 1.425
C2 OS 640.0 1.425
CO OS 640.0 1.38
CO C2 520.0 1.526
CO C3 520.0 1.526
CW OS 680.0 1.36
C2 S 444.0 1.81
C2 SH 444.0 1.81
C3 CH 520.0 1.526
C3 CM 634.0 1.51
C3 N 674.0 1.449
C3 Nstar 674.0 1.475
C3 N2 674.0 1.463
C3 N3 734.0 1.471
C3 OH 772.0 1.425
C3 OS 640.0 1.425
C3 S 444.0 1.81
C3 SH 444.0 1.81
CA CA 938.0 1.4
CA C! 938.0 1.4
C! C! 770.0 1.46
C! CS 770.0 1.46
C! CU 770.0 1.46
C! CV 770.0 1.46
C! CW 770.0 1.46
C! CR 770.0 1.46
C! C 770.0 1.46
C! CM 770.0 1.46
C! NA 770.0 1.44
CA CB 938.0 1.404
CA CD 938.0 1.4
#CA CJ 854.0 1.433
CA CM 854.0 1.433
CA CN 938.0 1.4
CA CT 634.0 1.51
CA CY 634.0 1.49
CW CT 634.0 1.504
CV CT 634.0 1.504
CX CT 634.0 1.504
CX CX 1040.0 1.37
CX NA 854.0 1.381
CX HA 734.0 1.08
CA NY 764.0 1.385
CA NZ 1.0 1.261
NY H 868.0 1.01
NZ H 868.0 1.01
CT NY 764.0 1.448
CA N2 962.0 1.34
CQ N2 962.0 1.34
CR N2 962.0 1.34
CA NT 962.0 1.34
CA NA 854.0 1.381
CQ N 854.0 1.381
CA NC 966.0 1.339
C! NC 966.0 1.339
NC NC 1.0 1.32
NC NZ 1100.0 1.24
NZ NZ 1100.0 1.12
CT NZ 780.0 1.43
CA NZ 800.0 1.41
CA HA 734.0 1.08
CB CB 1040.0 1.37
CR CS 1040.0 1.37
CV CW 1040.0 1.37
CU CW 1040.0 1.37
CB CD 938.0 1.4
CB CN 894.0 1.419
CB Nstar 872.0 1.374
CB NA 872.0 1.374
CB NB 828.0 1.391
CB NC 922.0 1.354
CR NC 922.0 1.354
#CC CF 1024.0 1.375
#CC CG 1036.0 1.371
#CC CT 634.0 1.504
#CC CV 1024.0 1.375
CW CW 1024.0 1.375
#CC CW 1036.0 1.371
#CC NA 844.0 1.385
#CC NB 820.0 1.394
CD CD 938.0 1.4
CD CN 938.0 1.4
#CA CC 938.0 1.4
#CD CC 938.0 1.4
#CE Nstar 880.0 1.371
#CE NB 1058.0 1.304
#CF NB 820.0 1.394
#CG NA 854.0 1.381
CH CH 520.0 1.526
CH N 674.0 1.449
CH Nstar 674.0 1.475
CH OH 772.0 1.425
CH OS 640.0 1.425
#CI NC 1004.0 1.324
#CJ CJ 1098.0 1.35
#CJ CM 1098.0 1.35
#CJ Nstar 896.0 1.365
CK HA 680.0 1.08
CK H5 734.0 1.08
CK Nstar 880.0 1.371
CK NA 880.0 1.371
CK NB 1058.0 1.304
CM CM 1098.0 1.34
CM Ceq 1098.0 1.34
CW Ceq 1098.0 1.365
Ceq Ceq 770.0 1.46
#Ceq Neq 830.0 1.428
C C 700.0 1.51
Ceq C 770.0 1.46
CT C+ 1065.6 1.46
C+ HC 1065.6 1.084
CM CT 634.0 1.51
Ceq CT 634.0 1.51
CM HC 680.0 1.08
CM H4 734.0 1.08
Ceq HC 680.0 1.08
HC C 680.0 1.09
CT CZ 780.0 1.47
CA CZ 800.0 1.451
CY CZ 800.0 1.451
CZ NZ 1300.0 1.157
CZ CZ 2300.0 1.21
HC CZ 840.0 1.08
CM Nstar 896.0 1.365
CM NA 896.0 1.365
CN NA 856.0 1.38
#CP NA 954.0 1.343
#CP NB 976.0 1.335
CQ HA 734.0 1.08
CQ H5 734.0 1.08
CQ NC 1004.0 1.324
CR HA 734.0 1.08
CR H5 734.0 1.08
CR NA 954.0 1.343
CR NB 976.0 1.335
CT CT 536.0 1.529
CT HC 680.0 1.09
DM Cl 600.0 0.3
DM Br 600.0 0.3
DM F 600.0 0.3
DM HC 680.0 0.3
DM HO 680.0 0.1
DM HS 680.0 0.1
DM HA 680.0 0.3
DM CA 734.0 0.3
DM NC 734.0 0.3
DM NB 734.0 0.3
DM CT 680.0 0.3
DM SZ 680.0 0.5
DM S 680.0 0.5
DM OS 680.0 0.3
DM OY 680.0 0.3
DM OH 680.0 0.3
CT N 674.0 1.449
CT NM 674.0 1.449
CT NC 674.0 1.449
CY Ndoll 674.0 1.449
CT Ndoll 674.0 1.449
CY N 674.0 1.449
CT Nstar 674.0 1.475
CO Nstar 674.0 1.475
CT NA 674.0 1.475
CT N2 674.0 1.463
CT N3 734.0 1.471
CA N3 800.0 1.45
CT OH 640.0 1.41
NT OH 640.0 1.45
NT OS 640.0 1.45
N OH 800.0 1.38
CT OS 640.0 1.41
OS OS 500.0 1.47
OS OH 500.0 1.47
OS Cl 400.0 1.69
##### 0.0 0.0
Si CT 374.0 1.86
Si Si 188.0 2.32
Si HC 332.0 1.48
Si H 332.0 1.48
Si F 922.0 1.57
Si Cl 446.0 2.02
Si Br 302.0 2.19
Si I 216.0 2.44
Si OH 748.0 1.64
Si OS 748.0 1.64
Si P 216.0 2.25
Si NT 532.0 1.74
Si S 288.0 2.15
##### 0.0 0.0
CT S 444.0 1.81
CY S 444.0 1.81
CR S 500.0 1.76
CW S 500.0 1.74
CA SH 500.0 1.74
CT SH 444.0 1.81
CT Cl 490.0 1.781
CA Cl 600.0 1.725
CM Cl 600.0 1.725
C Cl 600.0 1.79
CZ Cl 660.0 1.637
CT Br 490.0 1.945
CA Br 600.0 1.87
CM Br 600.0 1.9
C Br 600.0 1.98
CZ Br 660.0 1.784
CA I 500.0 2.08
CT I 400.0 2.19
CV HA 734.0 1.08
CV H4 734.0 1.08
CV NB 820.0 1.394
CW NB 820.0 1.394
CW H4 734.0 1.08
CW HA 734.0 1.08
CW NA 854.0 1.381
CY CY 520.0 1.52
CY CT 560.0 1.51
CY HC 680.0 1.088
H N 868.0 1.01
H N3 868.0 1.01
H Nstar 868.0 1.01
H N2 868.0 1.01
H NA 868.0 1.01
#H2 N 868.0 1.01
#H2 N2 868.0 1.01
H NT 868.0 1.01
H3 N2 868.0 1.01
H3 N3 868.0 1.01
HO OH 1106.0 0.945
#""""" 460.5 1.92 0.0
HO OS 1106.0 0.945
HS SH 548.0 1.336
O2 P 1050.0 1.48
O P 1050.0 1.48
OH P 460.0 1.61
OS P 460.0 1.61
CT P 424.0 1.843
CA P 440.0 1.78
CT P+ 424.0 1.82
S S 332.0 2.038
C9 C9 1060.0 1.34
C9 C8 1060.0 1.34
C9 C7 1060.0 1.34
C8 C8 1060.0 1.34
C8 C7 1060.0 1.34
C7 C7 1060.0 1.34
C8 CT 634.0 1.5
C8 CH 634.0 1.5
C8 C2 634.0 1.5
C8 C3 634.0 1.5
C7 CT 634.0 1.5
C7 CH 634.0 1.5
C7 C2 634.0 1.5
C7 C3 634.0 1.5
CT C3 520.0 1.526
CT C2 520.0 1.526
CA NB 828.0 1.391
CA N 854.0 1.381
CB CT 634.0 1.51
#CC CB 1040.0 1.37
CT F 734.0 1.332
C2 F 734.0 1.38
CA F 840.0 1.354
CM F 840.0 1.34
CZ F 900.0 1.279
C F 840.0 1.357
CT CO 536.0 1.529
OH CO 640.0 1.38
HC CO 680.0 1.09
SY C3 444.0 1.81
SY CA 680.0 1.77
SY C8 444.0 1.76
SY OY 1400.0 1.44
SZ OY 1400.0 1.53
SY N 868.0 1.67
SY CT 680.0 1.77
SZ CT 680.0 1.79
U OU 1.0 1.8
CA S 500.0 1.76
CM S 500.0 1.76
CM CY 634.0 1.51
CY NT 764.0 1.448
SY NT 680.0 1.77
C NT 634.0 1.522
C CW 800.0 1.49
Zn N 80.0 2.05
Zn OH 188.0 1.8
Zn OW 80.0 2.05
end

# Angles
angles harmonic
HW OW HW 150.0 109.5
#HW OW LP 100.0 54.75
OU U OU 300.0 180.0
HC Cstar CW 70.0 126.8
HC Cstar CB 70.0 126.8
HC CS CW 70.0 126.8
HC CS CB 70.0 126.8
HA CA CW 70.0 126.9
HC Ceq CW 70.0 122.0
HA CW CA 70.0 130.7
HA CW Ceq 70.0 130.7
HA CW NA 70.0 121.6
CT CW NA 140.0 121.6
C! CW NA 140.0 121.6
CT CW OS 140.0 121.6
C! CW OS 140.0 121.6
CA CW NA 140.0 121.6
HA CW CV 70.0 130.7
HA CV CW 70.0 128.2
HC CT CZ 70.0 108.5
CT CT CZ 116.7 112.7
CT CZ CZ 300.0 180.0
CA CZ CZ 320.0 180.0
HC CZ CZ 224.0 180.0
CA CA CZ 140.0 120.0
CT CZ NZ 300.0 180.0
N2 CZ NZ 300.0 180.0
CA CZ NZ 300.0 180.0
HC CT NZ 70.0 108.5
CA CA NZ 160.0 120.0
CT NZ CZ 300.0 180.0
CA NZ CZ 340.0 180.0
CT CX NA 140.0 121.6
HA CX CX 70.0 130.7
CX CX NA 140.0 106.3
CX NA CR 140.0 109.8
C2 C N 140.0 116.6
C2 C O 160.0 120.4
C2 C O2 140.0 117.0
C3 C N 140.0 116.6
C3 C O 160.0 120.4
C3 C O2 140.0 117.0
CA C CA 170.0 120.0
CA C OH 140.0 120.0
CA CA OH 140.0 120.0
CA CA SH 140.0 120.0
CA CA OS 140.0 120.0
CM CM OS 140.0 123.0
Ceq CM OS 140.0 123.0
CM CM OH 140.0 123.0
Ceq CM OH 140.0 123.0
CB C NA 140.0 111.3
CB C O 160.0 128.8
CB C N 140.0 111.3
CS C O 160.0 128.2
CD C CD 170.0 120.0
CD C OH 140.0 120.0
CH C N 140.0 116.6
CH C O 160.0 120.4
CH C O2 130.0 117.0
CH C OH 140.0 115.0
#CJ C NA 140.0 114.1
#CJ C O 160.0 125.3
CM C NA 140.0 114.1
CM C O 160.0 125.3
Ceq C O 160.0 124.0
Ceq C HC 160.0 116.0
CT C N 140.0 116.6
CT C NM 140.0 116.6
CA C N 140.0 115.5
CM C N 140.0 115.5
CT C O 160.0 120.4
CA C O 160.0 120.4
#CT C Seq 140.0 125.0
CT NO ON 160.0 117.5
CA NO ON 160.0 117.5
CT CT NO 126.0 111.1
HC CT NO 70.0 105.0
CA CA NO 170.0 120.0
HC C N 80.0 114.0
HC C OS 80.0 115.0
HC C OH 80.0 115.0
O C HC 70.0 123.0
#Seq C HC 70.0 127.0
NC C HC 70.0 122.0
CT C OH 140.0 108.0
CT C CT 140.0 116.0
CT C CA 140.0 116.0
Ceq C CT 140.0 116.0
CT C O2 140.0 117.0
CA C O2 140.0 117.0
CT CT Cl 138.0 109.8
C CT Cl 138.0 109.8
CA CA Cl 150.0 120.0
CM CM Cl 150.0 121.5
Cl CM HC 120.0 114.0
Cl CT Cl 156.0 111.7
HC CT Cl 102.0 107.6
CT CT Br 138.0 110.0
CA CT Br 138.0 110.0
C CT Br 138.0 109.8
CT C Cl 150.0 109.0
CT C Br 150.0 109.0
O C Cl 150.0 119.0
O C Br 150.0 119.0
CA CA Br 150.0 120.0
CM CM Br 150.0 120.0
Br CM HC 120.0 114.0
Br CT Br 156.0 111.7
HC CT Br 102.0 107.6
CA CA I 150.0 120.0
CT CT I 150.0 112.0
HC CT I 150.0 111.0
CA CA F 160.0 120.0
CM CM F 160.0 121.5
C CM F 160.0 121.5
F CM HC 100.0 112.0
F CM F 160.0 108.0
F C O 160.0 121.0
F C CT 160.0 111.0
N C O 160.0 122.9
NM C O 160.0 122.9
N C N 140.0 114.2
#N C Seq 140.0 125.0
Nstar C NA 140.0 115.4
Nstar C NC 140.0 118.6
NA C NA 140.0 118.6
Nstar C O 160.0 120.9
NA C O 160.0 120.6
NC C O 160.0 122.5
NC C NA 140.0 118.6
NA CM H4 70.0 119.1
Nstar CM H4 70.0 119.1
N CA HA 70.0 119.1
O C O 160.0 126.0
ON NO ON 160.0 125.0
O C OH 160.0 121.0
O2 C O2 160.0 126.0
C2 Cstar CB 140.0 128.6
C2 CA CB 140.0 128.6
#C2 Cstar CG 140.0 125.0
#C2 Cstar CC 140.0 125.0
C2 Cstar CW 140.0 125.0
#CB Cstar CG 170.0 106.4
CB Cstar CT 140.0 128.6
CB Cstar CW 170.0 106.4
CT Cstar CW 140.0 125.0
#C2 CS CG 140.0 125.0
#C2 CS CC 140.0 125.0
C2 CS CW 140.0 125.0
#CB CS CG 170.0 106.4
CB CS CT 140.0 128.6
CB CS CW 170.0 106.4
CT CS CW 140.0 125.0
C C2 C2 126.0 112.4
C C2 CH 126.0 112.4
C C2 N 160.0 110.3
C C2 NT 160.0 111.2
Cstar C2 CH 126.0 115.6
C2 C2 C2 126.0 112.4
C2 C2 C3 126.0 112.4
C3 C2 C3 126.0 112.4
C2 CH C3 126.0 112.4
C2 CH C2 126.0 112.4
C2 C2 CH 126.0 112.4
C2 CH OH 160.0 109.5
C3 C2 OH 160.0 109.5
C2 C2 OH 160.0 109.5
C2 C2 N 160.0 111.2
C2 C2 N2 160.0 111.2
C2 C2 N3 160.0 111.2
#**C2 C2 NT 160.0 111.2
CT CT NT 112.4 109.47
C3 CT NT 112.4 109.47
C2 CT NT 112.4 109.47
CH CT NT 112.4 109.47
CT C2 NT 112.4 109.47
C3 C2 NT 112.4 109.47
C2 C2 NT 112.4 109.47
CH C2 NT 112.4 109.47
CT CH NT 112.4 109.47
C3 CH NT 112.4 109.47
C2 CH NT 112.4 109.47
CH CH NT 112.4 109.47
C2 C2 OS 160.0 109.5
C3 CH OS 160.0 109.5
C2 C2 S 100.0 114.7
C3 C2 CH 126.0 112.4
C3 C2 OS 160.0 109.5
CA C2 CH 126.0 114.0
CD C2 CH 126.0 114.0
#CC C2 CH 126.0 113.1
CH C2 CH 126.0 112.4
CH C2 OH 160.0 109.5
CH C2 OS 160.0 109.5
CH C2 S 100.0 114.7
CH C2 SH 100.0 108.6
C3 C2 CT 126.0 112.4
C2 C2 CA 126.0 112.4
CH CA CA 140.0 120.0
C2 CH CA 126.0 112.4
C CA CA 170.0 120.0
C CA HA 70.0 120.0
C2 CA CA 140.0 120.0
C2 CA CD 140.0 120.0
C2 CD CD 140.0 120.0
CA CA CA 126.0 120.0
CA C! CA 126.0 120.0
CA C! C! 126.0 120.0
CA CA C! 126.0 120.0
CA C! CR 126.0 120.0
CA C! CS 126.0 120.0
CA C! CW 126.0 120.0
CA C! CU 126.0 120.0
CA C! CV 126.0 120.0
CA CA CB 126.0 120.0
CA CA CN 170.0 120.0
CA CA CM 140.0 124.0
CA CM CT 170.0 119.7
CA CA CT 140.0 120.0
CA CA NT 140.0 120.1
CA CA N3 140.0 120.1
CA CA HA 70.0 120.0
C! CA HA 70.0 120.0
CA CA DM 70.0 90.0
HA CA DM 20.0 90.0
OY SZ DM 20.0 90.0
CT NC NZ 140.0 120.0
NC NZ NZ 200.0 180.0
CT CT NC 130.0 109.0
NC CA HA 70.0 116.0
CA CA NC 140.0 124.0
CA C! NC 140.0 124.0
C! CA NC 140.0 124.0
C! C! NC 140.0 124.0
CA NC CA 140.0 117.0
CA NC C! 140.0 117.0
CA CA CW 140.0 107.4
CW NA CW 140.0 109.8
CV CW NA 140.0 106.3
CW CV NB 140.0 111.0
CW NA CR 140.0 109.8
CB NA CR 140.0 109.8
CW Ceq Ceq 70.0 106.0
CA NA CK 140.0 109.8
NC CA CT 140.0 116.0
NC CQ CT 140.0 115.5
NB CV CT 140.0 124.5
CA CV NB 140.0 111.0
CA NC NC 140.0 117.0
CT NC NC 140.0 117.0
OS CW CS 140.0 110.6
OS CW Ceq 140.0 110.0
CW OS CW 140.0 106.5
CW OS CB 140.0 106.5
CR OS CB 140.0 106.5
OS CW HA 70.0 113.4
S CW HA 70.0 113.4
S CR HA 70.0 113.4
S CR NT 140.0 120.2
NB CR NT 140.0 126.1
S CW CV 140.0 111.0
S CW CS 140.0 111.0
NA CW CS 140.0 107.7
CW CS CS 140.0 107.3
CW CS HA 70.0 125.7
CW CS C! 140.0 125.7
CS CW C! 140.0 132.1
CS CS C! 140.0 127.5
CS CW HA 70.0 132.1
CS CW CT 140.0 132.1
CS CW CA 140.0 132.1
CS CS HA 70.0 127.5
CU NB NA 140.0 104.1
CW NB NA 140.0 104.1
NB CU HA 70.0 118.9
NB CU CT 140.0 118.9
NB CW CT 140.0 118.9
CU CS CW 140.0 103.8
CW CS CW 140.0 103.8
NB CU CS 140.0 111.9
NB CW CS 140.0 111.9
CA CU HA 70.0 128.6
CU CA HA 70.0 128.2
CU NB OS 140.0 105.3
NB NA CW 112.0 113.1
CB NA NB 112.0 113.1
CR NA NB 112.0 113.1
NB NA H 112.0 118.4
NB NA CA 140.0 118.4
NB NA CT 140.0 118.4
CW OS NB 140.0 108.9
NB CR OS 140.0 115.0
NB CR S 140.0 115.0
CR OS CW 140.0 104.0
CV CW OS 140.0 108.0
HA CR OS 70.0 117.0
OS CM HC 70.0 114.5
CB CA HA 70.0 120.0
#CC CA HA 70.0 120.0
CB CA N2 140.0 123.5
CB CA NC 140.0 117.3
CD CA CD 170.0 120.0
#CJ CA N2 140.0 120.1
#CJ CA NC 140.0 121.5
CM CA N2 140.0 120.1
CA CA N2 140.0 120.1
CM CA NC 140.0 121.5
CM CA NA 140.0 121.5
CN CA HA 70.0 120.0
NY CA NY 140.0 111.8
NZ CA NY 140.0 124.1
CA NZ H 70.0 113.0
CA NY H 100.0 112.5
CA NY CT 100.0 120.5
H NY H 87.2 106.4
CT NY H 70.0 109.5
CT CT NY 160.0 111.2
HC CT NY 70.0 109.5
N2 CA N2 140.0 120.0
N2 CA NA 140.0 116.0
N2 CA NC 140.0 119.3
N2 CQ NC 140.0 119.3
N2 CQ N 140.0 116.0
NA CA NC 140.0 123.3
C CB CB 170.0 119.2
C CB NB 140.0 130.0
N CQ NC 140.0 123.3
C CS CW 140.0 130.0
C CB CW 140.0 130.0
Cstar CB CA 170.0 134.9
Cstar CB CD 170.0 134.9
CA CB CA 170.0 134.9
Cstar CB CN 170.0 108.8
#CA CB CC 170.0 108.8
#Cstar CB CC 170.0 108.8
CS CB CA 170.0 134.9
CS CB CD 170.0 134.9
CS CB CN 170.0 108.8
#CS CB CC 170.0 108.8
CA CB CB 170.0 117.3
CA CB CN 170.0 116.2
CA CB NB 140.0 132.4
CB CB Nstar 140.0 106.2
CB CB NA 140.0 106.2
CS CR NA 140.0 106.2
CB CB NB 140.0 111.0
CR CS CW 140.0 110.4
CB CB NC 140.0 127.7
CB CB N 140.0 127.7
CS CR NC 140.0 127.7
CD CB CN 170.0 116.2
Nstar CB NC 140.0 126.2
NA CB NC 140.0 126.2
NB CB N 140.0 126.2
NB CR N 140.0 126.2
NA CR NC 140.0 126.2
#C2 CC CF 140.0 131.9
#C2 CC CG 140.0 129.05
#C2 CC CV 140.0 131.9
#C2 CC CW 140.0 129.05
#C2 CC NA 140.0 122.2
#C2 CC NB 140.0 121.05
#CF CC NA 140.0 105.9
#CG CC NA 140.0 108.75
#CG CC NB 140.0 109.9
#CT CC CV 140.0 120.0
CT CW CV 140.0 130.7
CT CV CW 140.0 130.7
CT CX CX 140.0 130.7
CT CW CW 140.0 120.0
#CT CC CW 140.0 120.0
#CT CC NA 140.0 120.0
#CT CC NB 140.0 120.0
#CV CC NA 140.0 120.0
CW CW NA 140.0 120.0
#CW CC NA 140.0 120.0
#CW CC NB 140.0 120.0
C CD CD 170.0 120.0
CA CD CD 170.0 120.0
CB CD CD 170.0 120.0
CD CD CD 170.0 120.0
CD CD CN 170.0 120.0
#CD CD CC 170.0 120.0
#Nstar CE NB 140.0 113.9
#CC CF NB 140.0 109.9
#Cstar CG NA 140.0 108.7
CA CA NA 140.0 108.7
#Cstar CC NA 140.0 108.7
#CC CG NA 140.0 105.9
C CH C2 126.0 111.1
C CH C3 126.0 111.1
C CH CH 126.0 111.1
C CH N 126.0 110.1
C CH NT 160.0 109.7
C2 CH CH 126.0 111.5
C2 CH N 160.0 109.7
C2 CH Nstar 160.0 109.5
C2 CH OS 160.0 109.5
C3 CH C3 126.0 111.5
C3 CH CH 126.0 111.5
C3 CH N 160.0 109.5
C3 CH OH 160.0 109.5
CH CH CH 126.0 111.5
CH CH N 160.0 109.7
CH CH Nstar 160.0 109.5
CH CH OH 160.0 109.5
CH CH OS 160.0 109.5
Nstar CH OS 160.0 109.5
#NC CI NC 140.0 129.1
#C CJ CJ 170.0 120.7
#CA CJ CJ 170.0 117.0
#CJ CJ Nstar 140.0 121.2
#CM CJ Nstar 140.0 121.2
Nstar CK NB 140.0 113.9
NA CK NB 140.0 113.9
NA CK H5 70.0 123.05
Nstar CK H5 70.0 123.05
NB CK H5 70.0 123.05
C CM C3 170.0 119.7
#C CM CJ 170.0 120.7
C CM CM 170.0 120.7
C CM CT 140.0 119.7
C CA CT 140.0 119.7
C CM HC 70.0 119.7
#C3 CM CJ 170.0 119.7
CA CM CM 170.0 117.0
CA CM HC 70.0 123.3
#CJ CM CT 170.0 119.7
CM CM CT 140.0 124.0
CM Ceq Ceq 140.0 124.0
CM Ceq C 140.0 118.7
CM Ceq CT 140.0 124.0
Ceq Ceq CT 140.0 124.0
CT CM Ceq 140.0 124.0
CM CT CM 126.0 112.4
CM CM HC 70.0 120.0
CM CM H4 70.0 119.7
CM Ceq HC 70.0 120.0
Ceq CM HC 70.0 120.0
Ceq Ceq HC 70.0 120.0
CT C HC 70.0 115.0
CA C HC 70.0 115.0
CT CM HC 70.0 117.0
HC CM HC 70.0 117.0
CT CM CT 140.0 130.0
CT C+ CT 345.6 120.0
CT C+ HC 288.0 120.0
CT CT C+ 126.0 105.0
HC CT C+ 70.0 105.0
CM CM Nstar 140.0 121.2
CM CM NA 140.0 121.2
HC CM Nstar 70.0 119.1
HC CM NA 70.0 119.1
CA CN CB 170.0 122.7
CA CN NA 140.0 132.8
CB CN CD 170.0 122.7
#CB CC CA 170.0 122.7
#CB CC CD 170.0 122.7
CB CA CW 126.0 106.4
CB CA CT 140.0 128.6
CB CN NA 140.0 104.4
#CB CC NA 140.0 104.4
CD CN NA 140.0 132.8
#CA CC NA 140.0 132.8
#CD CC NA 140.0 132.8
#NA CP NA 140.0 110.75
#NA CP NB 140.0 111.6
HA CQ NC 70.0 115.45
H5 CQ NC 70.0 115.45
NC CQ NC 140.0 129.1
HA CR NA 70.0 120.0
HA CX NA 70.0 120.0
HA CR NB 70.0 120.0
HA CK Nstar 70.0 120.0
HA CK NA 70.0 120.0
HA CK NB 70.0 120.0
NA CR NA 140.0 120.0
NA CR NB 140.0 120.0
NA CR CT 140.0 125.0
NB CR CT 140.0 125.0
NA CR SY 140.0 120.0
NB CR SY 140.0 120.0
NB CR S 140.0 113.6
C CT CT 126.0 111.1
CM CT CT 126.0 111.1
CW CT HC 70.0 109.5
CV CT HC 70.0 109.5
CX CT HC 70.0 109.5
C CT HC 70.0 109.5
C CT N 126.0 110.1
C CT NC 126.0 110.1
Cstar CT CT 126.0 115.6
Cstar CT HC 70.0 109.5
CS CT CT 126.0 115.6
CS CT HC 70.0 109.5
CA CT CT 126.0 114.0
CA CT HC 70.0 109.5
CA N3 H3 70.0 109.5
#CC CT CT 126.0 113.1
CW CT CT 126.0 114.0
CV CT CT 126.0 114.0
CX CT CT 126.0 114.0
#CC CT HC 70.0 109.5
CM CT HC 70.0 109.5
Ceq CT HC 70.0 109.5
CT CT CT 116.7 112.7
C3 CT C3 80.0 109.5
C2 CT C2 80.0 109.5
C2 CT C3 80.0 109.5
C3 CT C 126.0 109.5
CT CT HC 75.0 110.7
CT HC DM 75.0 109.47
CT OS DM 20.0 109.47
CT OH DM 20.0 109.47
OH HO DM 20.0 109.47
CT S DM 20.0 109.47
CT SH DM 20.0 109.47
SH HS DM 20.0 109.47
NZ CZ DM 20.0 90.0
CT CT N 160.0 109.7
CT CT NM 160.0 109.7
CT CT Nstar 100.0 109.5
CT CO Nstar 100.0 109.5
CT CT N2 160.0 111.2
C CT N3 160.0 111.2
C CT NT 160.0 111.2
CA CT NT 160.0 111.2
CA CT NA 160.0 111.2
CT CT N3 160.0 111.2
CT CT OH 100.0 109.5
CA CT OH 100.0 109.5
CT CT OS 100.0 109.5
CA CT OS 100.0 109.5
CT CT S 100.0 114.7
CT CT SH 100.0 108.6
CA CT S 100.0 114.7
CW CT S 100.0 114.7
CT NT H 70.0 109.5
CA NT H 70.0 111.0
CA NT CT 100.0 109.5
CT NT CT 103.6 107.2
CT NT CH 103.6 107.2
CT NT C2 103.6 107.2
CT NT C3 103.6 107.2
CH NT CH 103.6 107.2
CH NT C2 103.6 107.2
CH NT C3 103.6 107.2
C2 NT C2 103.6 107.2
C2 NT C3 103.6 107.2
C3 NT C3 103.6 107.2
HC CT HC 66.0 107.8
DM HC DM 66.0 109.47
DM HO DM 66.0 109.47
DM HS DM 66.0 109.47
DM OS DM 66.0 109.47
DM OH DM 66.0 109.47
DM S DM 66.0 109.47
DM SH DM 66.0 109.47
DM F DM 66.0 109.47
DM Cl DM 66.0 109.47
DM Br DM 66.0 109.47
DM I DM 66.0 109.47
CY CY HC 75.0 117.2
CY CY CY 60.0 79.2
CY CY CT 75.0 117.2
CY CT HC 75.0 110.7
HC CY HC 70.0 114.3
HC CY CT 70.0 114.3
CY CY Ndoll 160.0 89.0
CY Ndoll Cdoll 100.0 94.0
Ndoll Cdoll CY 140.0 91.0
CY CY Cdoll 126.0 85.0
Ndoll Cdoll O 160.0 134.0
CY Cdoll O 160.0 134.0
HC CY Ndoll 70.0 111.0
HC CY N 70.0 108.0
HC CY Cdoll 75.0 110.0
CY CY N 75.0 126.0
HC CY S 75.0 108.0
CY CY S 110.0 128.0
CY N C 110.0 128.0
CY N H 80.0 113.0
N CY Cdoll 140.0 117.0
Ndoll CY S 110.0 109.0
Cdoll Ndoll CT 110.0 127.0
CY S CT 124.0 94.0
CY Ndoll CT 100.0 126.0
Ndoll CT CT 160.0 110.0
Ndoll CT HC 70.0 109.5
Ndoll CT C 160.0 113.0
#CY Odoll CY 120.0 90.0
#CY CY Odoll 100.0 90.0
#CT CY Odoll 75.0 117.2
#HC CY Odoll 75.0 117.2
HC CT N 70.0 109.5
HC CT NM 70.0 109.5
HC CT Nstar 70.0 109.5
HC CO Nstar 70.0 109.5
HC CT NA 70.0 109.5
HC CT N2 70.0 109.5
HC CT N3 70.0 109.5
HC CT NT 70.0 109.5
HC CT NC 70.0 109.5
HC CT OH 70.0 109.5
HC CT OS 70.0 109.5
HC CT S 70.0 109.5
HC CT P 82.0 109.5
CT CT P 86.0 109.5
CA CT P 86.0 109.5
CT CT P+ 86.0 109.5
CT P+ CT 90.0 109.5
HC CT P+ 82.0 109.5
HC CT SH 70.0 109.5
Nstar CT OS 100.0 109.5
Nstar CO OS 100.0 109.5
#CC CV HA 70.0 120.0
#CC CV NB 140.0 120.0
CW CW NB 140.0 120.0
HA CV NB 70.0 120.0
Cstar CW HA 70.0 120.0
Cstar CW NA 140.0 108.7
#CC CW HA 70.0 120.0
#CC CW NA 140.0 120.0
H4 CW NA 70.0 120.0
HA CA NA 70.0 120.0
C N C2 100.0 121.9
C N C3 100.0 121.9
C N CH 100.0 121.9
C N CT 100.0 121.9
C NM CT 100.0 121.9
C N CA 100.0 121.9
C N H 70.0 119.8
C2 N C3 100.0 121.9
#C N H2 70.0 120.0
C2 N CH 100.0 118.0
C2 N H 76.0 118.4
C3 N H 76.0 118.4
CH N H 76.0 118.4
CT N CT 100.0 118.0
CT N2 CT 100.0 118.0
CT NM CT 100.0 118.0
CA N CT 100.0 118.0
CA NC CT 100.0 118.0
CT N H 76.0 118.4
H N H 70.0 120.0
H N2 H 70.0 113.0
H3 N H3 70.0 120.0
C Nstar CH 140.0 117.6
#C Nstar CJ 140.0 121.6
C Nstar CM 140.0 121.6
C NA CM 140.0 121.6
C Nstar CT 140.0 117.6
C Nstar CO 140.0 117.6
C Nstar H 70.0 119.2
C3 Nstar CB 140.0 125.8
#C3 Nstar CE 140.0 128.8
C3 Nstar CK 140.0 128.8
#CB Nstar CE 140.0 105.4
CB Nstar CH 140.0 125.8
#CE Nstar CH 140.0 128.8
#CE Nstar CT 140.0 128.8
#CE Nstar H 70.0 127.3
#CH Nstar CJ 140.0 121.2
CH Nstar CK 140.0 128.8
#CJ Nstar CT 140.0 121.2
#CJ Nstar H 70.0 119.2
CM Nstar CT 140.0 121.2
CM Nstar CO 140.0 121.2
CM Nstar H 70.0 119.2
CM NA H 70.0 119.2
C2 N2 CA 100.0 123.2
#C2 N2 H2 70.0 118.4
C2 N2 H3 70.0 118.4
C3 N2 CA 100.0 123.2
#C3 N2 H2 70.0 118.4
CA N2 CT 100.0 123.2
CA N2 H 70.0 120.0
CQ N2 H 70.0 120.0
#CA N2 H2 70.0 120.0
CA N2 H3 70.0 120.0
CT N2 H3 70.0 118.4
CT N2 H 70.0 118.4
#H2 N2 H2 70.0 120.0
H3 N2 H3 70.0 120.0
C2 N3 H3 70.0 109.5
C3 N3 H3 70.0 109.5
CT N3 H3 70.0 109.5
H3 N3 H3 70.0 109.5
CT N3 CT 100.0 113.0
CA N3 CT 110.0 114.0
C NA C 140.0 126.4
C N C 140.0 126.4
C NA CA 140.0 125.2
C N CQ 140.0 125.2
C NA H 70.0 116.8
CA NA H 70.0 118.0
CQ N H 70.0 118.0
#CC NA CP 140.0 107.3
#CC NA CR 140.0 120.0
#CC NA H 70.0 120.0
#CG NA CN 140.0 111.6
#CA NA CC 140.0 111.6
#CC NA CC 140.0 111.6
#CG NA CP 140.0 107.3
#CG NA CR 140.0 107.3
#CG NA H 70.0 126.35
CN NA CW 140.0 111.6
CN NA H 70.0 123.1
#CP NA H 70.0 126.35
CR NA H 70.0 120.0
CW NA H 70.0 120.0
CX NA H 70.0 120.0
CB Nstar CK 140.0 105.4
CB Nstar CT 140.0 125.8
CB Nstar CO 140.0 125.8
CB Nstar H 60.0 125.8
CK Nstar CT 140.0 128.8
CK Nstar CO 140.0 128.8
CK Nstar H 60.0 128.8
CB NA CK 140.0 105.4
CB NA CT 140.0 125.8
CB NA H 60.0 125.8
CK NA CT 140.0 128.8
CK NA H 60.0 128.8
#CB NB CE 140.0 103.8
CB NB CK 140.0 103.8
#CC NB CP 140.0 105.3
#CC NB CR 140.0 117.0
#CF NB CP 140.0 105.3
#CF NB CR 140.0 105.3
CR NB CV 140.0 110.0
CR NB CB 140.0 110.0
CR NB CW 140.0 110.0
C NC CA 140.0 120.5
CA NC CB 140.0 112.2
#CA NC CI 140.0 118.6
CA NC CQ 140.0 118.6
CQ NC CQ 140.0 118.6
#CB NC CI 140.0 111.0
CB NC CQ 140.0 111.0
CR NC CQ 140.0 111.0
C2 NT H 86.4 108.1
C3 NT H 86.4 108.1
CH NT H 86.4 108.1
H NT H 87.2 106.4
H N3 H 87.2 109.5
H N OH 70.0 110.2
C N OH 92.0 115.7
N OH HO 98.0 105.4
C OH HO 70.0 113.0
CA OH HO 70.0 113.0
CM OH HO 70.0 109.0
C2 OH HO 110.0 108.5
C3 OH HO 110.0 108.5
CH OH HO 110.0 108.5
CT OH HO 110.0 108.5
HO OH P 110.0 108.5
C2 OS C2 200.0 111.8
C2 OS C3 200.0 111.8
CH C OS 162.0 111.4
C OS CH 166.0 116.9
C OS C2 166.0 116.9
C OS C3 166.0 116.9
O C OS 166.0 123.4
C OS CT 166.0 116.9
OS C CT 162.0 111.4
OS C CA 162.0 111.4
C OS CA 166.0 116.9
CA CH OS 160.0 109.5
OS CO OH 185.2 111.55
OS CO OS 185.2 111.55
C3 OS CO 200.0 113.0
C2 OS CO 200.0 113.0
CH OS CO 200.0 113.0
C2 CO OS 160.0 109.5
C3 CO OS 160.0 109.5
C3 CO C3 80.0 109.5
C2 C2 CO 126.0 112.4
C3 C2 CO 126.0 112.4
OS CO CT 100.0 109.5
CO CT CT 116.7 112.7
CT CO OH 100.0 109.5
CT CO HC 75.0 110.7
CO OH HO 110.0 108.5
OS CO HC 70.0 109.5
CO OS CT 120.0 109.5
CO CT HC 75.0 110.7
CO CT OH 100.0 109.5
OH CO HC 70.0 109.5
HC CO HC 66.0 109.5
C2 OS HO 110.0 108.5
CA OS P 200.0 120.5
C2 OS P 200.0 120.5
C3 OS P 200.0 120.5
CH OS CH 200.0 111.8
CH OS HO 110.0 108.5
CH OS P 200.0 120.5
CT OS CT 120.0 109.5
Si OS Si 40.0 145.0
CT OS Si 80.0 130.0
CT Si OS 120.0 100.0
CT Si CT 120.0 110.0
CT CT Si 120.0 112.0
OS Si OS 120.0 110.0
Si CT HC 70.0 109.5
HC Si HC 70.0 109.5
HC Si CT 70.0 110.5
H Si H 70.0 109.5
H Si CT 70.0 110.5
F Si CT 70.0 110.5
Cl Si CT 70.0 110.5
Br Si CT 70.0 110.5
I Si CT 70.0 110.5
CT OS CA 150.0 111.0
CT OS CM 150.0 111.0
CT OS P 200.0 120.5
CT OH P 200.0 120.5
O C O2 160.0 126.0
O2 P O2 280.0 119.9
O2 P OH 90.0 108.23
O2 P OS 200.0 108.23
OH P OS 90.0 102.6
OS P OS 90.0 102.6
O P OH 200.0 108.23
O P OS 200.0 108.23
OH P OH 90.0 102.6
CT P OS 90.0 109.5
CT P O2 90.0 109.5
CT P O 90.0 109.5
CA P OS 90.0 109.5
CA P OH 90.0 109.5
CA P O 90.0 109.5
C2 S C3 124.0 98.9
C2 S LP 300.0 96.7
C2 S S 136.0 103.7
C3 S LP 300.0 96.7
C3 S S 136.0 103.7
CT S CT 124.0 98.9
CR S CW 148.0 90.0
CW S CW 148.0 97.0
CT S LP 300.0 96.7
CT S S 136.0 103.7
LP S LP 0.0 160.0
LP S S 300.0 96.7
C2 SH HS 88.0 96.0
C2 SH LP 300.0 96.7
C3 SH HS 88.0 96.0
C3 SH LP 300.0 96.7
CT SH HS 88.0 96.0
CA SH HS 100.0 96.0
CT SH LP 300.0 96.7
HS SH HS 70.0 92.07
HS SH LP 300.0 96.7
LP SH LP 0.0 160.0
P OS P 200.0 120.5
C9 C8 C8 140.0 118.0
C9 C8 C7 140.0 118.0
C9 C8 CT 140.0 118.0
C9 C8 CH 140.0 118.0
C9 C8 C2 140.0 118.0
C9 C8 C3 140.0 118.0
C9 C7 C8 140.0 118.0
C9 C7 C7 140.0 118.0
C9 C7 CT 140.0 118.0
C9 C7 CH 140.0 118.0
C9 C7 C2 140.0 118.0
C9 C7 C3 140.0 118.0
C8 C8 C8 140.0 118.0
C8 C8 C7 140.0 118.0
C8 C8 CT 140.0 118.0
C8 C8 CH 140.0 118.0
C8 C8 C2 140.0 118.0
C8 C8 C3 140.0 118.0
C8 C7 C8 140.0 118.0
C8 C7 C7 140.0 118.0
C8 C7 CT 140.0 118.0
C8 C7 CH 140.0 118.0
C8 C7 C2 140.0 118.0
C8 C7 C3 140.0 118.0
C7 C7 C7 140.0 118.0
C7 C7 CT 140.0 118.0
C7 C7 CH 140.0 118.0
C7 C7 C2 140.0 118.0
C7 C7 C3 140.0 118.0
CT C8 CT 140.0 124.0
CT C8 CH 140.0 124.0
CT C8 C2 140.0 124.0
CT C8 C3 140.0 124.0
CH C8 CH 140.0 124.0
CH C8 C3 140.0 124.0
C2 C8 CH 140.0 124.0
C2 C8 C2 140.0 124.0
C2 C8 C3 140.0 124.0
C3 C8 C3 140.0 124.0
CT C7 CT 140.0 124.0
CT C7 CH 140.0 124.0
CT C7 C2 140.0 124.0
CT C7 C3 140.0 124.0
CH C7 CH 140.0 124.0
CH C7 C2 140.0 124.0
CH C7 C3 140.0 124.0
C2 C7 C2 140.0 124.0
C2 C7 C3 140.0 124.0
C3 C7 C3 140.0 124.0
CA OS C2 200.0 111.8
CA CT CA 80.0 109.5
CA CT C2 126.0 114.0
CA CT C 126.0 112.0
N CT C2 160.0 109.7
HC CT C2 70.0 109.5
C CT C2 126.0 111.1
CT CA NA 140.0 120.0
CA NA CA 140.0 125.2
CA CA NB 140.0 108.7
NA CA NB 140.0 123.3
CA NB CA 140.0 125.2
HA CA NB 70.0 119.1
CA CA N 140.0 120.0
CA N H 70.0 119.8
CB CT HC 70.0 109.5
CA CB CT 140.0 120.0
CB CA NA 140.0 108.7
#CA CA CC 170.0 120.0
CB CB CT 140.0 120.0
#CB CB CC 170.0 120.0
CB CT CT 126.0 114.0
CT CT F 100.0 109.5
C2 C2 F 100.0 109.5
CA CT F 100.0 109.5
CM CT F 100.0 109.5
F CT F 154.0 109.1
HC CT F 80.0 107.0
CT C C 160.0 117.2
C C O 160.0 121.4
C C N 140.0 116.6
C9 C8 SY 140.0 118.0
C8 SY C3 124.0 98.9
OY SY N 240.0 107.0
OY SY OY 208.0 119.0
OY SZ CT 148.0 107.0
OY SY CT 148.0 108.9
OY SY CA 148.0 107.2
N SY CA 200.0 103.0
SY CA CA 170.0 119.4
SY CT HC 70.0 109.5
SZ CT HC 70.0 109.5
CT SY CT 124.0 102.0
CA SY CT 124.0 102.0
CR SY CT 124.0 102.0
CT SZ CT 124.0 96.0
CT CT SY 100.0 108.6
CT CT SZ 100.0 108.6
N SY CT 200.0 103.0
SY N CT 100.0 120.0
H N SY 200.0 111.0
OS C N 162.0 111.4
CT NT SY 100.0 108.6
C CT F 100.0 109.5
SY CT F 100.0 109.5
SY NT H 70.0 115.0
C CW NA 170.0 120.0
NT C CW 140.0 116.0
C CW CS 170.0 120.0
CB CS HA 70.0 120.0
CW C O 160.0 120.4
C NT CT 126.0 111.1
C CT C 126.0 111.1
C CT OS 100.0 109.5
N CT OS 100.0 109.5
NT C O 160.0 120.4
NT C CT 140.0 116.0
CA NT C 126.0 112.0
CA NT SY 100.0 108.6
OY SY NT 148.0 108.9
NT SY CT 124.0 102.0
NT CT S 100.0 114.7
HC CY NT 70.0 114.3
CY CY NT 75.0 117.2
CA NT CY 100.0 109.5
NC CA Cl 150.0 120.0
CA NT CA 80.0 109.5
NC CA NT 140.0 116.0
CM CM CY 140.0 124.0
CM CY HC 70.0 109.5
CM CY CY 126.0 114.0
C CM CY 140.0 119.7
Nstar CM CT 140.0 120.0
NA CM CT 140.0 120.0
S CM CM 170.0 119.4
S CM Nstar 170.0 119.4
S CM NA 170.0 119.4
Nstar CM OS 140.0 120.0
NA CM OS 140.0 120.0
CA S CM 124.0 104.2
CM OS CA 150.0 111.0
CM CT CA 80.0 109.5
S CA CA 170.0 119.4
P CA CA 170.0 119.4
CA S CT 124.0 104.2
C N Zn 40.0 126.0
HO OH Zn 200.0 126.0
N Zn N 40.0 109.5
N Zn O 40.0 109.5
end

# Torsions
torsions cos3
HC CT CT HC 0.0 0.0 0.3 0.0 #hydrocarbon
HC C C HC 0.0 0.0 0.3 0.0 #
HC Ceq Ceq HC 0.0 0.0 0.3 0.0 #
CT Ceq Ceq CT 0.0 0.0 0.3 0.0 #
CT Ceq Ceq HC 0.0 0.0 0.3 0.0 #
H3 N3 CT HC 0.0 0.0 0.3 0.0 #ammonium
HC CT CT CT 0.0 0.0 0.3 0.0 #hydrocarbon
HC CT CT CO 0.0 0.0 0.3 0.0 #acetal
HC CO CT CT 0.0 0.0 0.3 0.0 #acetal
CT CT CT CT 1.3 -0.05 0.2 0.0 #hydrocarbon
CT CT CT CO 1.3 -0.05 0.2 0.0 #hydrocarbon
HC CT CT OH 0.0 0.0 0.468 0.0 #alcohols,
HC CT CT OS 0.0 0.0 0.468 0.0 #alcohols,
HC CT CO OS 0.0 0.0 0.468 0.0 #alcohols,
CT CT CT O* 1.711 -0.5 0.663 0.0 #alcohols,
CT CT CO O* 1.711 -0.5 0.663 0.0 #alcohols,
HC CM CT O* 0.0 0.0 0.468 0.0 #alcohols,
CT CM CT O* 1.711 -0.5 0.663 0.0 #alcohols,
CT CT CT OH -1.552 0.0 0.0 0.0 #polyols
HC CT OH HO 0.0 0.0 0.3524 0.0 #alcohols
CT CT OH HO -0.356 -0.174 0.492 0.0 #alcohols
OH CT CT OH 9.508 0.0 0.0 0.0 #diols
OH CT CT OH 12.234 0.0 0.0 0.0 #triols
HC CT OS C* 0.0 0.0 0.76 0.0 #ethers
HC CT OS CA 0.0 0.0 0.76 0.0 #ethers
HC CT OS CM 0.0 0.0 0.76 0.0 #ethers
HC CM OS CT 0.0 0.0 0.76 0.0 #ethers
HC CO OS CT 0.0 0.0 0.76 0.0 #ethers
HC CT OS CO 0.0 0.0 0.76 0.0 #ethers
CT OS CT CT 0.65 -0.25 0.67 0.0 #ethers
CT OS CM CT 0.65 -0.25 0.67 0.0 #ethers
CT OS CO CT 0.65 -0.25 0.67 0.0 #ethers
CT OS CT O* -0.521 -2.018 1.996 0.0 #acetals
NT CT CT OH 8.0 0.0 0.0 0.0 #2-aminoethanol
OS CT CT OS -0.55 0.0 0.0 0.0 #polyethers,
CT OS CA CA 0.0 3.0 0.0 0.0 #anisole
CM Ceq Ceq CT 0.0 0.0 -0.372 0.0 #diene-
CM Ceq Ceq HC 0.0 0.0 -0.372 0.0 #diene-
CM Ceq Ceq CM 1.423 4.055 0.858 0.0 #diene
HC CT CA CA 0.0 0.0 0.0 0.0 #ethyl
H3 N3 CA CA 0.0 0.0 0.0 0.0 #anilinium
HC CT CW * 0.0 0.0 0.0 0.0 #aromatics
HC CT CV * 0.0 0.0 0.0 0.0 #aromatics
HC CT CR * 0.0 0.0 0.0 0.0 #aromatics
HC CT CS * 0.0 0.0 0.0 0.0 #aromatics
HC CT CQ * 0.0 0.0 0.0 0.0 #aromatics
HC CT CU * 0.0 0.0 0.0 0.0 #aromatics
HC CT CK * 0.0 0.0 0.0 0.0 #aromatics
HC CT C* * 0.0 0.0 0.0 0.0 #aromatics
CT CT CA CA 0.0 0.0 0.0 0.0 #ethyl
CT N3 CA CA 0.0 0.0 0.0 0.0 #anilinium
CT CT CW * 0.0 0.0 0.0 0.0 #aromatics
CT CT CV * 0.0 0.0 0.0 0.0 #aromatics
CT CT CR * 0.0 0.0 0.0 0.0 #aromatics
CT CT CS * 0.0 0.0 0.0 0.0 #aromatics
CT CT CQ * 0.0 0.0 0.0 0.0 #aromatics
CT CT CU * 0.0 0.0 0.0 0.0 #aromatics
CT CT CK * 0.0 0.0 0.0 0.0 #aromatics
CT CT C* * 0.0 0.0 0.0 0.0 #aromatics
O* CT CA CA 0.0 0.0 0.0 0.0 #benzyl
C* CT NA C* 0.0 0.0 0.0 0.0 #heterocycles
H* CT NA C* 0.0 0.0 0.0 0.0 #heterocycles
C* CT N* C* 0.0 0.0 0.0 0.0 #heterocycles
H* CT N* C* 0.0 0.0 0.0 0.0 #heterocycles
O C CR O* 0.0 0.0 0.0 0.0 #heterocycles
O C CR N* 0.0 0.0 0.0 0.0 #heterocycles
CA CA CT N* 0.0 0.0 0.0 0.0 #aromatics
* Zn N * 0.0 0.0 0.0 0.0 #JACS
* Zn O * 0.0 0.0 0.0 0.0 #JACS
HC CT CT CA 0.0 0.0 0.462 0.0 #ethyl
HC CT N3 CA 0.0 0.0 0.462 0.0 #anilinium
HC CT CT CW 0.0 0.0 0.462 0.0 #aromatics
HC CT CT CV 0.0 0.0 0.462 0.0 #aromatics
HC CT CT CR 0.0 0.0 0.462 0.0 #aromatics
HC CT CT CS 0.0 0.0 0.462 0.0 #aromatics
HC CT CT CQ 0.0 0.0 0.462 0.0 #aromatics
HC CT CT CU 0.0 0.0 0.462 0.0 #aromatics
HC CT CT CK 0.0 0.0 0.462 0.0 #aromatics
HC CT CT C* 0.0 0.0 0.462 0.0 #aromatics
CT S S CT 0.0 -7.414 1.705 0.0 #disulfide
HC CT S S 0.0 0.0 0.558 0.0 #disulfide
CT CT S S 1.941 -0.836 0.935 0.0 #disulfide
HC CT SH HS 0.0 0.0 0.48 0.0 #thiol
CT CT SH HS -0.759 -0.282 0.68 0.0 #thiol
HC CT CT SH 0.0 0.0 0.452 0.0 #thiol
HC CT CT SY 0.0 0.0 0.452 0.0 #
HC CT CT S 0.0 0.0 0.452 0.0 #sulfide
CT CT CT SH 1.262 -0.198 0.465 0.0 #thiol
CT CT CT SY 1.262 -0.198 0.465 0.0 #(mod
HC CT NT H 0.0 0.0 0.4 0.0 #amine
HC CT CT NT -1.013 -0.709 0.473 0.0 #amine
CT CT NT H -0.19 -0.417 0.418 0.0 #amine
CT CT N2 H -0.19 -0.417 0.418 0.0 #guanidinium
CT CT N2 H3 -0.19 -0.417 0.418 0.0 #guanidinium
CT CT CT NT 2.392 -0.674 0.55 0.0 #amine
HO OH CA CA 0.0 1.682 0.0 0.0 #phenol
N CT CT CT 0.845 -0.962 0.713 0.0 #Chi-1
N CT CT C* 0.845 -0.962 0.713 0.0 #Chi-1
N CT CT CA 0.845 -0.962 0.713 0.0 #Chi-1
C N CT C -2.365 0.912 -0.85 0.0 #Phi
N CT C N 1.816 1.222 1.581 0.0 #Psi
C N CT CT 0.0 0.462 0.0 0.0 #Phi'
CT CT C N 1.173 0.189 -1.2 0.0 #Psi'
C N CT HC 0.0 0.0 0.0 0.0 #Phi"
HC CT C N 0.0 0.0 0.0 0.0 #Psi"
HC CM C N 0.0 0.0 0.0 0.0 #
HC CT C NM 0.0 0.0 0.0 0.0 #
HC CM C NM 0.0 0.0 0.0 0.0 #
CQ N CT CT 0.0 0.0 0.0 0.0 #
CQ N CT CA 0.0 0.0 0.0 0.0 #
H N CT * 0.0 0.0 0.0 0.0 #peptides
H N CT CT 0.0 0.0 0.0 0.0 #peptides
H N CT C 0.0 0.0 0.0 0.0 #peptides
* CT C O 0.0 0.0 0.0 0.0 #peptides
CT CT C O 0.0 0.0 0.0 0.0 #peptides
N CT C O 0.0 0.0 0.0 0.0 #peptides
CT C N H 0.0 4.9 0.0 0.0 #amides
CM C N H 0.0 4.9 0.0 0.0 #amides
HC C N H 0.0 4.9 0.0 0.0 #amides
CT C NM CT 0.0 4.9 0.0 0.0 #tert.
O C NM CT 0.0 4.9 0.0 0.0 #tert.
CT C N CT 2.3 6.089 0.0 0.0 #amides-
CT C N CA 2.3 6.089 0.0 0.0 #
HC C N CT 2.3 6.089 0.0 0.0 #amides-
O C N H 0.0 4.9 0.0 0.0 #amides
O C N CT 0.0 6.089 0.0 0.0 #amides
O C N CA 0.0 6.089 0.0 0.0 #amides
O C N CM 0.0 6.089 0.0 0.0 #amides
N C N H 0.0 4.9 0.0 0.0 #imides
N C N C 2.3 6.089 0.0 0.0 #imides
CT N CT HC 0.0 0.0 0.0 0.0 #tert.
CT N2 CT HC 0.0 0.0 0.0 0.0 #tert.
CA N CT HC 0.0 0.0 0.0 0.0 #"
CT NM CT HC 0.0 0.0 0.0 0.0 #tert.
CA NM CT HC 0.0 0.0 0.0 0.0 #"
C* CA SH HS 0.0 1.1 0.0 0.0 #aromatic
CA CA SH HS 0.0 1.1 0.0 0.0 #aromatic
N* CA SH HS -3.0 0.0 0.0 0.0 #"
HC CT S CT 0.0 0.0 0.647 0.0 #sulfide
HC CT S CA 0.0 0.0 0.647 0.0 #sulfide
CT CT CT S 2.619 -0.62 0.258 0.0 #sulfide
CT CT S CT 0.925 -0.576 0.677 0.0 #sulfide
H N2 CA N2 0.0 3.9 0.0 0.0 #guanidinium
H N2 CA CA 0.0 3.9 0.0 0.0 #guanidinium
CT N2 CA N2 0.0 7.936 0.0 0.0 #methylguanidinium
HC CT N2 CA 0.0 0.0 0.177 0.0 #methylguanidinium
HC CT N2 H 0.0 0.0 0.0 0.0 #methylguanidinium
CT CT N2 CA 1.829 0.243 -0.498 0.0 #ethylguanidinium
HC CT CT N2 0.0 0.0 -0.582 0.0 #ethylguanidinium
C N CT HC 0.0 0.0 -0.139 0.0 #N-methylformamide
HC CT N H 0.0 0.0 0.0 0.0 #N-methylformamide
C N CT CT -1.396 -0.427 0.0 0.0 #N-ethylformamide
H N CT CT 0.0 0.0 0.0 0.0 #N-ethylformamide
N CT CT HC 0.0 0.0 0.464 0.0 #N-ethylformamide
N CT CT CT 1.964 0.0 0.659 0.0 #N-propylformamide
C NM CT HC 0.0 0.0 -0.139 0.0 #tertiary
C NM CT CT -1.396 -0.427 0.0 0.0 #tertiary
NM CT CT HC 0.0 0.0 0.464 0.0 #tertiary
NM CT CT CT 1.964 0.0 0.659 0.0 #tertiary
CM CM C NM 2.0 0.0 0.0 0.0 #tertiary
CM CM C N 2.0 0.0 0.0 0.0 #vinyl
HC CT C O 0.0 0.0 0.0 0.0 #all
HC C C O 0.0 0.0 0.0 0.0 #
HC CM C O 0.0 0.0 0.0 0.0 #
CT CT C N 3.25 -0.402 -0.136 0.0 #propanamide
CT CT C O 0.0 1.166 0.0 0.0 #propanamide
HC CT CT C 0.0 0.0 -0.1 0.0 #all
C CT CT CT -2.06 -0.313 0.315 0.0 #butanamide
N CT CT OH 6.28 -1.467 2.03 0.0 #Chi
C CT CT OH -6.18 0.0 0.0 0.0 #Chi
N CT CT S* 1.428 0.086 0.029 0.0 #Chi
C CT CT S* -4.344 -1.714 0.0 0.0 #Chi
HC CT C* CW 0.0 0.0 -0.48 0.0 #3-methylindole
HC CT C* CB 0.0 0.0 0.0 0.0 #3-methylindole
CT CT C* CW -0.714 0.0 0.0 0.0 #3-ethylindole
CT CT C* CB 0.0 0.0 0.0 0.0 #3-ethylindole
HC CT CC N* 0.0 0.0 0.419 0.0 #HID,
CT CT CC N* 2.366 -0.262 0.505 0.0 #"
HC CT N3 H 0.0 0.0 0.261 0.0 #ammonium
CT CT N3 H 0.0 0.0 0.347 0.0 #ammonium
HC CT CT N3 0.0 0.0 0.384 0.0 #ammonium
CT CT CT N3 2.732 -0.229 0.485 0.0 #ammonium
HC CT NO ON 0.0 0.0 0.0 0.0 #nitro
*T CT C O 0.0 0.82 0.0 0.0 #carboxylate
*T CT C O2 0.0 0.82 0.0 0.0 #carboxylate
HC CT CT NO 0.0 0.0 -0.225 0.0 #nitroethane
CT CT CT C -3.185 -0.825 0.493 0.0 #carboxylate
HC CT C O2 0.0 0.0 0.0 0.0 #caboxylates
HC CT C OH 0.0 0.0 0.0 0.0 #acids
CT CT C O 0.0 0.546 0.0 0.0 #RCOOH
CA CT C O 0.0 0.546 0.0 0.0 #RCOOH
CT CT C OH 1.0 0.546 0.45 0.0 #RCOOH
NT CT C OH 5.26 0.82 0.0 0.0 #neutral
HC CT OH HO -2.589 -1.123 0.27 0.0 #axial
C CT CT C -0.55 0.0 1.0 0.0 #dicarboxylic
O C OH HO 0.0 5.5 0.0 0.0 #carboxylic
CT C OH HO 1.5 5.5 0.0 0.0 #carboxylic
HC C OH HO 1.5 5.5 0.0 0.0 #carboxylic
C CT CT HC 0.0 0.0 0.074 0.0 #dicarboxylic
CT CT C O -0.75 -0.55 -0.25 0.0 #dicarboxylic
CT CT C OH 0.0 1.412 0.0 0.0 #dicarboxylic
CT N CT C -1.737 1.251 -3.501 0.0 #Proline
CT N CT CT 4.753 -0.734 0.0 0.0 #"
CT CT N CT 2.859 2.058 -11.266 0.0 #"
CT NM CT C -1.737 1.251 -3.501 0.0 #
CT NM CT CT 4.753 -0.734 0.0 0.0 #
CT CT NM CT 2.859 2.058 -11.266 0.0 #
CT CT C+ CT 0.0 -1.0 0.0 0.0 #carbocation
CT CT C+ HC 0.0 -1.0 0.0 0.0 #carbocation
HC CT C CT 0.0 0.0 0.275 0.0 #ketone
HC CT C HC 0.0 0.0 0.36 0.0 #aldehyde
HC CT C F 0.0 0.0 0.36 0.0 #acyl
HC CT C Cl 0.0 0.0 0.36 0.0 #acyl
HC CT C Br 0.0 0.0 0.36 0.0 #acyl
CT CT C F 0.0 0.0 0.0 0.0 #acyl
CT CT C Cl 0.0 0.0 0.0 0.0 #acyl
CT CT C Br 0.0 0.0 0.0 0.0 #acyl
CT CT C O -0.277 1.228 -0.694 0.0 #aldehyde
HC CT CT C(O) 0.0 0.0 -0.076 0.0 #aldehyde
CT CT CT C -1.697 -0.456 0.585 0.0 #aldehyde
CA CT CT C -1.697 -0.456 0.585 0.0 #aldehyde
C* CT CT C -1.697 -0.456 0.585 0.0 #
CT CT C HC 0.0 0.0 0.0 0.0 #aldehyde
CT CT C CT 1.454 -0.144 -0.775 0.0 #ketone
C C OH HO 3.0 5.5 0.0 0.0 #oxalic
CA CT P OS 2.25 0.0 0.0 0.0 #phosphonates
CT P OS CT 3.5 -3.3 1.5 0.0 #phosphonates
P OS CT HC 0.0 0.0 0.3 0.0 #phosphonates
O2 P OS CT 0.0 0.0 0.0 0.0 #phosphonates
O P OS CA 0.0 0.0 0.0 0.0 #phosphonates
O P OH HO 0.0 0.0 0.0 0.0 #phosphonates
OH P OH HO 0.0 0.0 0.0 0.0 #phosphonates
CA CA CT P 0.0 0.0 0.0 0.0 #phosphonates
CA CT P O2 0.0 0.0 0.0 0.0 #phosphonates
HC CT P O2 0.0 0.0 0.25 0.0 #phosphonates
HC CT P OS 0.0 0.0 0.25 0.0 #phosphonates
O2 P OS C* 0.0 0.0 0.562 0.0 #MeOPO3
O2 P OS CT 0.9 -2.93 2.64 0.0 #dimethyl
CA CA OS P 0.0 2.99 0.0 0.0 #PhOPO3
NT CT CT Cl 2.0 0.0 0.0 0.0 #2-chloroethylamines
HC CT CT Cl 0.0 0.0 0.4 0.0 #alkyl
CT CT CT Cl 0.0 0.0 0.4 0.0 #alkyl
Cl CT CT Cl -0.25 0.0 0.0 0.0 #dichloride
HC CT CT I 0.0 0.0 0.4 0.0 #alkyl
CT CT CT I 0.0 0.0 0.4 0.0 #alkyl
HO OH CT CT 4.478 -2.1746 0.0 0.0 #trifluoroethanol
HC CT OH HO 0.0 0.0 0.476 0.0 #trifluoroethanol
F CT CT HC 0.0 0.0 0.3137 0.0 #trifluoroethanol
F CT CT OH 0.0 0.0 0.5401 0.0 #trifluoroethanol
CT C OH HO 3.2 4.9 0.0 0.0 #1,2-diacid
CT CT C O -1.0 -1.9 -0.9 0.0 #1,2-diacid
C CT CT C 0.8 0.0 0.9 0.0 #1,2-diacid
H N SY CA 1.671 -4.901 0.669 0.0 #sulfonamide
HC CT N SY 1.362 -1.457 0.149 0.0 #sulfonamide
CT N SY CA 2.074 -2.966 2.473 0.0 #sulfonamide
CT CT N SY 2.929 -2.533 0.497 0.0 #sulfonamide
CA CA SY N 1.656 -0.768 -0.117 0.0 #sulfonamide
* * SY OY 0.0 0.0 0.0 0.0 #sulfonamide
* CA SY OY 0.0 0.0 0.0 0.0 #sulfonamide
* N SY OY 0.0 0.0 0.0 0.0 #sulfonamide
* CT SY OY 0.0 0.0 0.0 0.0 #sulfonamide
* CT SY N 0.0 0.0 0.0 0.0 #sulfonamide
HC CT CT F 0.0 0.0 0.4 0.0 #alkyl
CT CT CT F 0.3 -0.4 0.4 0.0 #alkyl
F CT CT F -2.5 0.0 0.25 0.0 #1,2-difluoride
CT CT CT O* -1.336 0.0 0.0 0.0 #hexopyranoses
CT CT OH HO 2.674 -2.883 1.026 0.0 #hexopyranoses
OH CT CT OH 9.066 0.0 0.0 0.0 #hexopyranoses
CT OS CO OH -0.375 -1.358 0.004 0.0 #hexopyranoses
CT OS CO OS -0.375 -1.358 0.004 0.0 #hexopyranoses
OS CO OH HO -1.257 -1.806 0.003 0.0 #hexopyranoses
OH CT CT OS 4.319 0.0 0.0 0.0 #hexopyranoses
HC CT CT Br 0.0 0.0 0.4 0.0 #alkyl
CT CT CT Br 0.0 0.0 0.4 0.0 #alkyl
CA CA CT Br 0.0 0.0 0.4 0.0 #alkyl
* CA CA * 0.0 7.25 0.0 0.0 #in
CA CA CA CA 0.0 7.25 0.0 0.0 #
CA CA CA HA 0.0 7.25 0.0 0.0 #
HA CA CA HA 0.0 7.25 0.0 0.0 #
CA CA C! CA 0.0 7.25 0.0 0.0 #
CA CA C! C! 0.0 7.25 0.0 0.0 #
CA CA CA C! 0.0 7.25 0.0 0.0 #
C! CA CA HA 0.0 7.25 0.0 0.0 #
HA CA C! C! 0.0 7.25 0.0 0.0 #
HA CA C! CA 0.0 7.25 0.0 0.0 #
CA CA C! NC 0.0 7.25 0.0 0.0 #
CA C! NC CA 0.0 7.25 0.0 0.0 #
C! C! CA NC 0.0 7.25 0.0 0.0 #
CA C! CA NC 0.0 7.25 0.0 0.0 #
C! CA CA NC 0.0 7.25 0.0 0.0 #
C! C! NC CA 0.0 7.25 0.0 0.0 #
C! C! N C 0.0 7.25 0.0 0.0 #
C! C! CM C 0.0 7.25 0.0 0.0 #
NC C! CA HA 0.0 7.25 0.0 0.0 #
CA CA CA F 0.0 7.25 0.0 0.0 #
CA CA CA Cl 0.0 7.25 0.0 0.0 #
CA CA CA Br 0.0 7.25 0.0 0.0 #
CA CA CA I 0.0 7.25 0.0 0.0 #
HA CA CA F 0.0 7.25 0.0 0.0 #
HA CA CA Cl 0.0 7.25 0.0 0.0 #
HA CA CA Br 0.0 7.25 0.0 0.0 #
HA CA CA I 0.0 7.25 0.0 0.0 #
CA CA CA N* 0.0 7.25 0.0 0.0 #
HA Ceq Ceq C* 0.0 7.25 0.0 0.0 #
C Ceq Ceq C 0.0 7.25 0.0 0.0 #
HA CA CA CT 0.0 7.25 0.0 0.0 #
CT CA CA CT 0.0 7.25 0.0 0.0 #
CT CA CA CA 0.0 7.25 0.0 0.0 #
CA CA CA CB 0.0 7.25 0.0 0.0 #
HA CA CA CB 0.0 7.25 0.0 0.0 #
CA CA CA O* 0.0 7.25 0.0 0.0 #
HA CA CA O* 0.0 7.25 0.0 0.0 #
CT CA CA O* 0.0 7.25 0.0 0.0 #
O* CA CA O* 0.0 7.25 0.0 0.0 #
CA CA CA S* 0.0 7.25 0.0 0.0 #
HA CA CA S* 0.0 7.25 0.0 0.0 #
CT CA CA S* 0.0 7.25 0.0 0.0 #
S* CA CA S* 0.0 7.25 0.0 0.0 #
HA CM C! N* 0.0 7.25 0.0 0.0 #
HA CM C! N 0.0 7.25 0.0 0.0 #
HA CA CA N* 0.0 7.25 0.0 0.0 #
CT CA CA N* 0.0 7.25 0.0 0.0 #
O* CA CA N* 0.0 7.25 0.0 0.0 #
N* CA CA N* 0.0 7.25 0.0 0.0 #
* CB CB * 0.0 7.25 0.0 0.0 #
C* CB CB C* 0.0 7.25 0.0 0.0 #
N* CB CB C* 0.0 7.25 0.0 0.0 #
N* CB CB N* 0.0 7.25 0.0 0.0 #
* CB CS * 0.0 7.25 0.0 0.0 #
* CS C * 0.0 7.25 0.0 0.0 #
* CR CS * 0.0 7.25 0.0 0.0 #
* CS CW * 0.0 7.25 0.0 0.0 #
C* CS CW C* 0.0 7.25 0.0 0.0 #
C* CS CW H* 0.0 7.25 0.0 0.0 #
C* CS CW N* 0.0 7.25 0.0 0.0 #
HA CS CW N* 0.0 7.25 0.0 0.0 #
HA CS CW C* 0.0 7.25 0.0 0.0 #
HA CS CW HA 0.0 7.25 0.0 0.0 #
HA CS CS HA 0.0 7.25 0.0 0.0 #
HA CA CU HA 0.0 7.25 0.0 0.0 #
HA CW OS CW 0.0 7.25 0.0 0.0 #
* NC CA * 0.0 7.25 0.0 0.0 #
CS CW OS CW 0.0 7.25 0.0 0.0 #
CA NC CA CA 0.0 7.25 0.0 0.0 #
C* NC CA N* 0.0 7.25 0.0 0.0 #
CA NC CA HA 0.0 7.25 0.0 0.0 #
CA NC NC CT 0.0 7.25 0.0 0.0 #
CA NC NC CA 0.0 7.25 0.0 0.0 #
CT NC NC CT 0.0 7.25 0.0 0.0 #
* NC CB * 0.0 7.25 0.0 0.0 #
C* NC CB C* 0.0 7.25 0.0 0.0 #
C* NC CB N* 0.0 7.25 0.0 0.0 #
* NA CB * 0.0 7.25 0.0 0.0 #
* NB CB * 0.0 7.25 0.0 0.0 #
* NB CR * 0.0 7.25 0.0 0.0 #
* NB CU * 0.0 7.25 0.0 0.0 #
C* NA CB C* 0.0 7.25 0.0 0.0 #
C* NA CB N* 0.0 7.25 0.0 0.0 #
C* NB CB C* 0.0 7.25 0.0 0.0 #
N* CR S CW 0.0 7.25 0.0 0.0 #
CR NB CV CW 0.0 7.25 0.0 0.0 #
CR NB CV HA 0.0 7.25 0.0 0.0 #
CU CW S CR 0.0 7.25 0.0 0.0 #
CR S CW CV 0.0 7.25 0.0 0.0 #
HA CW S CR 0.0 7.25 0.0 0.0 #
CW S CR NB 0.0 7.25 0.0 0.0 #
S CR NB CU 0.0 7.25 0.0 0.0 #
S CR NB CV 0.0 7.25 0.0 0.0 #
CR NB CU CW 0.0 7.25 0.0 0.0 #
CU CW OS CR 0.0 7.25 0.0 0.0 #
CW OS CR NB 0.0 7.25 0.0 0.0 #
OS CR NB CU 0.0 7.25 0.0 0.0 #
NB CU CW OS 0.0 7.25 0.0 0.0 #
NB CU CW HA 0.0 7.25 0.0 0.0 #
NB CU CW S 0.0 7.25 0.0 0.0 #
NB CV CW OS 0.0 7.25 0.0 0.0 #
NB CV CW HA 0.0 7.25 0.0 0.0 #
NB CV CW S 0.0 7.25 0.0 0.0 #
* N CB * 0.0 7.25 0.0 0.0 #
HA CU CW * 0.0 7.25 0.0 0.0 #
HA CW CU * 0.0 7.25 0.0 0.0 #
* NC CR * 0.0 7.25 0.0 0.0 #
* NC CQ * 0.0 7.25 0.0 0.0 #
C* NC CQ HA 0.0 7.25 0.0 0.0 #
C* NC CQ N* 0.0 7.25 0.0 0.0 #
* N CQ * 0.0 7.25 0.0 0.0 #
C* N CQ N* 0.0 7.25 0.0 0.0 #
C* N CQ HA 0.0 7.25 0.0 0.0 #
H N CQ * 0.0 7.25 0.0 0.0 #
* CW NA * 0.0 2.8 0.0 0.0 #
* NA CR * 0.0 4.65 0.0 0.0 #
HA CR NB * 0.0 10.0 0.0 0.0 #
N* CR NB C* 0.0 10.0 0.0 0.0 #
* CR NB * 0.0 10.0 0.0 0.0 #
* CW NB * 0.0 10.0 0.0 0.0 #
* CR NA * 0.0 10.0 0.0 0.0 #
HA CR NA * 0.0 10.0 0.0 0.0 #
N* CR NA C* 0.0 10.0 0.0 0.0 #
* CR NC * 0.0 10.0 0.0 0.0 #
* CK NB * 0.0 10.0 0.0 0.0 #
* CK NA * 0.0 10.0 0.0 0.0 #
* CK NC * 0.0 10.0 0.0 0.0 #
* NA NB * 0.0 10.0 0.0 0.0 #
* NB NB * 0.0 10.0 0.0 0.0 #
* NB CV * 0.0 4.8 0.0 0.0 #
* CW CV * 0.0 10.75 0.0 0.0 #
C* CW CV C* 0.0 10.75 0.0 0.0 #
C* CW CV HA 0.0 10.75 0.0 0.0 #
HA CW CV C* 0.0 10.75 0.0 0.0 #
HA CW CV HA 0.0 10.75 0.0 0.0 #
* CW CW * 0.0 10.75 0.0 0.0 #
C* CW CW C* 0.0 10.75 0.0 0.0 #
C* CW CW HA 0.0 10.75 0.0 0.0 #
H* CW CW C* 0.0 10.75 0.0 0.0 #
H* CW CW HA 0.0 10.75 0.0 0.0 #
HA CW CW HA 0.0 10.75 0.0 0.0 #
S CW CW HA 0.0 10.75 0.0 0.0 #
S CW CU HA 0.0 10.75 0.0 0.0 #
S CW CV HA 0.0 10.75 0.0 0.0 #
* NA CW * 0.0 5.0 0.0 0.0 #
C* NA CW C* 0.0 5.0 0.0 0.0 #
N* NA CW C* 0.0 5.0 0.0 0.0 #
C* NA CW H* 0.0 5.0 0.0 0.0 #
N* NA CW H* 0.0 5.0 0.0 0.0 #
H NA CW * 0.0 5.0 0.0 0.0 #
H NA CR * 0.0 5.0 0.0 0.0 #
H NA CB * 0.0 5.0 0.0 0.0 #
* C* CW * 0.0 13.05 0.0 0.0 #
* C* CB * 0.0 3.35 0.0 0.0 #
* CA CB * 0.0 7.0 0.0 0.0 #
C* CA CB C* 0.0 7.0 0.0 0.0 #
N* CA CB N* 0.0 7.0 0.0 0.0 #
C* CA CB N* 0.0 7.0 0.0 0.0 #
N* CA CB C* 0.0 7.0 0.0 0.0 #
* C CB * 0.0 7.0 0.0 0.0 #
O C CB C* 0.0 7.0 0.0 0.0 #
N* C CB N* 0.0 7.0 0.0 0.0 #
O C CB N* 0.0 7.0 0.0 0.0 #
N* C CB C* 0.0 7.0 0.0 0.0 #
* CB CN * 0.0 6.0 0.0 0.0 #
* NA CN * 0.0 3.05 0.0 0.0 #
* CW NA * 0.0 3.0 0.0 0.0 #
CT CT OS P -1.42 -0.62 0.1 0.0 #in
HC CT C OS 0.0 0.0 0.132 0.0 #esters
CT C OS CT 4.669 5.124 0.0 0.0 #esters
HC C OS CT 4.669 5.124 0.0 0.0 #esters
O C OS CT 0.0 5.124 0.0 0.0 #esters
C OS CT HC 0.0 0.0 0.198 0.0 #esters
CT CT C OS 0.0 0.0 -0.553 0.0 #esters
CT CT OS C -1.22 -0.126 0.422 0.0 #esters
CA CT CT N3 1.0 0.0 0.0 0.0 #phenethylammonium-
CA CT CT NT -0.8 0.0 0.0 0.0 #phenethylamines-
CT CT NO ON 0.0 0.4 0.0 0.0 #nitroethane
CA CA NO ON 0.0 1.15 0.0 0.0 #nitrobenzene
CT NY CA NZ 0.0 3.651 0.0 0.0 #neutral
CT CT NT H 0.0 4.0 0.0 0.0 #azetidine-
CT CT NT H 0.2 -0.417 0.418 0.0 #pyrrolidine
CT NT CT CT 0.416 -0.128 0.695 0.0 #amine
CT NT CT CT 1.536 -0.128 0.695 0.0 #exocyclic
CT NT CT CT 1.464 -0.128 0.695 0.0 #exocyclic
CT CT NT H 0.819 -0.417 0.418 0.0 #cyclic
CT CT NT H 1.522 -0.417 0.418 0.0 #cyclic
NT CT CT NT 11.035 -0.968 0.27 0.0 #amine
CT NT CT CT 0.416 -0.128 0.695 0.0 #amine
HC CT NT CT 0.0 0.0 0.56 0.0 #amine
CT CT CW NA 1.7 -0.6 0.0 0.0 #2-ethyl
CT Ceq Ceq CM 0.9 0.23 -0.505 0.0 #2-Me-1,3-butadiene
CT Ceq C O* 0.9 0.23 -0.505 0.0 #2-Me-1,3-butadiene-like
CT CM C O* 0.9 0.23 -0.505 0.0 #2-Me-1,3-butadiene-like
CT C Ceq CM 0.8 -3.0 0.0 0.0 #methyl
CM Ceq C OH 3.2 -3.0 0.0 0.0 #acrylic
CM CM C OH 3.2 -3.0 0.0 0.0 #acrylic
CM Ceq C O 2.5 6.0 0.0 0.0 #acrolein
CM CM C O 2.5 6.0 0.0 0.0 #acrolein-like
CA CA C CT 0.0 0.2 0.0 0.0 #aryl
CA CA C HC 0.0 0.2 0.0 0.0 #aryl
CA CA N * 0.0 2.1 0.0 0.0 #N-phenylamide
CA CA N H 0.0 2.1 0.0 0.0 #N-phenylamide
CA CA N C 0.0 2.1 0.0 0.0 #N-phenylamide
CA CA N CT 0.0 2.1 0.0 0.0 #N-phenylamide
CA CA N CR 0.0 2.1 0.0 0.0 #diarylamine
CA CA N CW 0.0 2.1 0.0 0.0 #diarylamine
CA CA NT CR 0.0 2.1 0.0 0.0 #diarylamine
CA CA NT CW 0.0 2.1 0.0 0.0 #diarylamine
S CR N CA 0.0 2.1 0.0 0.0 #diarylamine
S CR NT CA 0.0 2.1 0.0 0.0 #diarylamine
NB CR N CA 0.0 2.1 0.0 0.0 #diarylamine
NB CR NT CA 0.0 2.1 0.0 0.0 #diarylamine
S CR N H 0.0 2.1 0.0 0.0 #diarylamine
S CR NT H 0.0 2.1 0.0 0.0 #diarylamine
NB CR N H 0.0 2.1 0.0 0.0 #diarylamine
NB CR NT H 0.0 2.1 0.0 0.0 #diarylamine
OS CR N CA 0.0 2.1 0.0 0.0 #diarylamine
OS CR N H 0.0 2.1 0.0 0.0 #diarylamine
OS CW N CA 0.0 2.1 0.0 0.0 #diarylamine
OS CW N H 0.0 2.1 0.0 0.0 #diarylamine
S CW N CA 0.0 2.1 0.0 0.0 #diarylamine
S CW N H 0.0 2.1 0.0 0.0 #diarylamine
CA CA N CQ 0.0 2.1 0.0 0.0 #diarylamine
CA CA NT CQ 0.0 2.1 0.0 0.0 #diarylamine
CA CA C O 0.0 2.1 0.0 0.0 #aryl
CA CA C OS 0.0 2.1 0.0 0.0 #aryl
CA CA C OH 0.0 2.1 0.0 0.0 #aryl
CA CA OS C 0.0 2.5 0.0 0.0 #phenyl
O C OH HO 0.0 5.0 0.0 0.0 #benzoic
O C OS CT 0.0 5.0 0.0 0.0 #benzoic
CA C OH HO 4.0 5.0 0.0 0.0 #benzoic
CA C OS CT 4.0 5.0 0.0 0.0 #benzoic
O C OS CA 0.0 5.0 0.0 0.0 #phenyl
CT C OS CA 1.5 5.0 0.0 0.0 #phenyl
CA CA C N 0.0 1.1 0.0 0.0 #aryl
CA CA NT H 0.0 2.03 0.0 0.0 #aniline
* CA N2 H 0.0 2.03 0.0 0.0 #aniline-like
* CQ N2 H 0.0 2.03 0.0 0.0 #aniline-like
N* CA N2 H 0.0 2.03 0.0 0.0 #aniline-like
CB CA N2 H 0.0 2.03 0.0 0.0 #aniline-like
S CR N H 0.0 2.03 0.0 0.0 #aniline-like
OS CR N H 0.0 2.03 0.0 0.0 #aniline-like
CA CA NT CT -7.582 3.431 3.198 0.0 #substituted-aniline
CT CM CT CT 2.817 -0.169 0.543 0.0 #alkenes
CM CM CT CT 0.346 0.405 -0.904 0.0 #alkenes
Ceq CM CT CT 0.346 0.405 -0.904 0.0 #alkenes
CM CM CA CA 1.241 3.353 -0.286 0.0 #styrene
CT CM CA CA 0.205 -0.531 0.0 0.0 #1-methylstyrene
Z CM X Y 0.0 30.0 0.0 0.0 #improper
* CM CM * 0.0 14.0 0.0 0.0 #alkene
CT CM CM CT 0.0 14.0 0.0 0.0 #alkene
CT CM Ceq CT 0.0 14.0 0.0 0.0 #alkene
CT CM Ceq HC 0.0 14.0 0.0 0.0 #alkene
HC CM Ceq HC 0.0 14.0 0.0 0.0 #alkene
HC CM Ceq CT 0.0 14.0 0.0 0.0 #alkene
CT CM CM HC 0.0 14.0 0.0 0.0 #alkene
C CM CM HC 0.0 14.0 0.0 0.0 #alkene
HC CM CM HC 0.0 14.0 0.0 0.0 #alkene
HC CM Ceq Ceq 0.0 14.0 0.0 0.0 #alkene
Cl CM CM HC 0.0 14.0 0.0 0.0 #chloroalkene
HC CM CM OS 0.0 14.0 0.0 0.0 #vinyl
CT CM CM OS 0.0 14.0 0.0 0.0 #vinyl
HC CM CM OH 0.0 14.0 0.0 0.0 #vinyl
CT CM CM OH 0.0 14.0 0.0 0.0 #vinyl
C CM CM N 0.0 14.0 0.0 0.0 #conj.
CT C NC CT 0.0 14.0 0.0 0.0 #imine
HC C NC HC 0.0 14.0 0.0 0.0 #imine
CT C NC O* 0.0 14.0 0.0 0.0 #oxime
HC C NC O* 0.0 14.0 0.0 0.0 #oxime
CA C! C! CA 0.0 2.17 0.0 0.0 #biphenyl
CA C! C! NC 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! C CA 0.0 2.17 0.0 0.0 #biphenyl
CA C! NA NB 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! NA CW 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CW C* 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CW NA 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CW OS 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CS C* 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CM C* 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CU C* 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CU NB 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CV C* 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CV NB 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CR OS 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CR NA 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CR NB 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CW S 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CR S 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! N C 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! N CM 0.0 2.17 0.0 0.0 #biphenyl-like
NC C! N C 0.0 2.17 0.0 0.0 #biphenyl-like
NC C! N CM 0.0 2.17 0.0 0.0 #biphenyl-like
CS CS CS C* 0.0 2.17 0.0 0.0 #biphenyl-like
CS CS CS N* 0.0 2.17 0.0 0.0 #biphenyl-like
OS CS CS C* 0.0 2.17 0.0 0.0 #biphenyl-like
OS CS CS N* 0.0 2.17 0.0 0.0 #biphenyl-like
NA CS CS C* 0.0 2.17 0.0 0.0 #biphenyl-like
NA CS CS N* 0.0 2.17 0.0 0.0 #biphenyl-like
CW CV CS C* 0.0 2.17 0.0 0.0 #biphenyl-like
CW CV CS N* 0.0 2.17 0.0 0.0 #biphenyl-like
NB CV CS C* 0.0 2.17 0.0 0.0 #biphenyl-like
NB CV CS N* 0.0 2.17 0.0 0.0 #biphenyl-like
N* CR CS C* 0.0 2.17 0.0 0.0 #biphenyl-like
N* CR CW C* 0.0 2.17 0.0 0.0 #biphenyl-like
* N CU * 0.0 2.17 0.0 0.0 #biphenyl-like
* N CW * 0.0 2.17 0.0 0.0 #biphenyl-like
* N CS * 0.0 2.17 0.0 0.0 #biphenyl-like
* CM CU * 0.0 2.17 0.0 0.0 #biphenyl-like
* CM CW * 0.0 2.17 0.0 0.0 #biphenyl-like
* CM CS * 0.0 2.17 0.0 0.0 #biphenyl-like
NC C! CU C* 0.0 2.17 0.0 0.0 #biphenyl-like
NC C! CU N* 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CU C* 0.0 2.17 0.0 0.0 #biphenyl-like
CA C! CU N* 0.0 2.17 0.0 0.0 #biphenyl-like
Cl CM CM Cl -1.6 14.0 0.0 0.0 #chloroalkene
HC CT P+ CT 0.0 0.0 0.3 0.0 #phosphonium
HC CT CT P+ 0.0 0.0 0.3 0.0 #"
CT CT P+ CT 1.0 -0.5 0.5 0.0 #"
CK N* CT OS 3.132 -1.491 2.744 0.0 #Ping
CK NA CT CT 2.756 -0.872 -3.68 0.0 #Ping
C NC OH HO 3.0 3.0 0.0 0.0 #oxime
C NC OS CT 3.0 3.0 0.0 0.0 #oxime
CM CM OS CT -3.5 3.0 0.0 0.0 #vinyl
Ceq CM OS CT -3.5 3.0 0.0 0.0 #vinyl
CM CM CT F 0.5 0.0 0.0 0.0 #allyl
CM CM CT O* 0.5 0.0 0.0 0.0 #allyl
Ceq CM CT O* 0.5 0.0 0.0 0.0 #allyl
CM Ceq CT O* 0.5 0.0 0.0 0.0 #allyl
CM CT OH HO -0.9 0.0 0.0 0.0 #allyl
CA CT OH HO -0.9 0.0 0.0 0.0 #benzyl
Ceq CT OH HO -0.9 0.0 0.0 0.0 #allyl
HC CT SY OY 0.0 0.0 0.35 0.0 #sulfone
HC CT SY CT 0.0 0.0 0.35 0.0 #sulfone
HC CT SY CA 0.0 0.0 0.35 0.0 #sulfone
CT CT SY CT 0.0 0.0 0.0 0.0 #sulfone
CT CT SY OY 0.0 0.0 0.0 0.0 #sulfone
HC CT CT SY 0.0 0.0 0.35 0.0 #sulfone
HC CT N3 CT 0.0 0.0 0.3017 0.0 #2ary
CT CT N3 CT 1.4379 -0.1238 0.2639 0.0 #2ary
* CT CZ NZ 0.0 0.0 0.0 0.0 #nitriles
* CT NZ CZ 0.0 0.0 0.0 0.0 #isonitriles
HC CT NZ CZ 0.0 0.0 0.0 0.0 #isonitriles
* CA NZ CZ 0.0 0.0 0.0 0.0 #isonitriles
CA CA NZ CZ 0.0 0.0 0.0 0.0 #isonitriles
* CZ CZ * 0.0 0.0 0.0 0.0 #alkynes
* CT CZ CZ 0.0 0.0 0.0 0.0 #alkynes
CT CT CZ CZ 0.0 0.0 0.0 0.0 #alkynes
HC CT CZ CZ 0.0 0.0 0.0 0.0 #alkynes
HC CZ CZ CT 0.0 0.0 0.0 0.0 #alkynes
CT CZ CZ CT 0.0 0.0 0.0 0.0 #alkynes
CA CA SY CT 0.0 -0.9 0.0 0.0 #sulfone
CR NA CT OS -1.5 -1.5 0.0 0.0 #imidazoles,
CR N* CT OS -1.5 -1.5 0.0 0.0 #imidazoles,
CK NA CT OS -1.5 -1.5 0.0 0.0 #imidazoles,
CK N* CT OS -1.5 -1.5 0.0 0.0 #imidazoles,
C* NA CT OS 1.5 -1.5 0.0 0.0 #imidazoles,
C* N* CT OS 1.5 -1.5 0.0 0.0 #imidazoles,
CR NA CT CT -1.0 -0.35 0.0 0.0 #imidazoles,
CR N* CT CT -1.0 -0.35 0.0 0.0 #imidazoles,
CK NA CT CT -1.0 -0.35 0.0 0.0 #imidazoles,
CK N* CT CT -1.0 -0.35 0.0 0.0 #imidazoles,
C* NA CT CT 1.0 -0.35 0.0 0.0 #imidazoles,
C* N* CT CT 1.0 -0.35 0.0 0.0 #imidazoles,
N* CT OS CT -0.5 -1.5 1.0 0.0 #imidazoles,
C* NA CT OS 0.0 -1.876 0.0 0.0 #Ping
C* NA CT CT 0.0 -0.576 0.0 0.0 #Ping
* CY CY * 0.0 0.0 0.0 0.0 #small
* CY Ndoll * 0.0 0.0 0.0 0.0 #small
* CY Cdoll * 0.0 0.0 0.0 0.0 #small
CY CY Cdoll Ndoll 0.0 0.0 0.0 0.0 #small
CY CY Cdoll O 0.0 0.0 0.0 0.0 #small
* CY S * 0.0 0.0 0.0 0.0 #small
CY CY Ndoll * 0.0 0.0 0.0 0.0 #small
HC CY Ndoll C* 0.0 0.0 0.0 0.0 #small
HC CY Cdoll O 0.0 0.0 0.0 0.0 #small
HC CY Cdoll Ndoll 0.0 0.0 0.0 0.0 #small
N CY CY * 0.0 0.0 0.0 0.0 #small
CY CY N H 0.0 0.0 0.0 0.0 #small
Cdoll CY N H 0.0 0.0 0.0 0.0 #small
HC CY N C 0.0 0.0 0.0 0.0 #small
HC CY N H 0.0 0.0 0.0 0.0 #small
C* Ndoll CT C* 0.0 0.0 0.0 0.0 #small
C* Ndoll CT HC 0.0 0.0 0.0 0.0 #small
CY Cdoll Ndoll CT 2.3 6.089 0.0 0.0 #small
CY Cdoll Ndoll CY 2.3 6.089 0.0 0.0 #small
CY N CT CT 2.3 6.089 0.0 0.0 #small
CY Cdoll Ndoll CA 2.3 6.089 0.0 0.0 #small
O Cdoll Ndoll H 0.0 4.9 0.0 0.0 #small
CY Cdoll Ndoll H 0.0 4.9 0.0 0.0 #small
O Cdoll Ndoll CT 0.0 6.089 0.0 0.0 #small
O Cdoll Ndoll CA 0.0 6.089 0.0 0.0 #small
O C N CY 0.0 6.089 0.0 0.0 #small
C N CY CY -1.396 -0.427 0.0 0.0 #small
C N CY Cdoll -1.396 -0.427 0.0 0.0 #small
O Cdoll Ndoll CY 0.0 20.0 0.0 0.0 #small
HC CY CY HC 0.0 0.0 0.0 0.0 #small
HC CY CY CY 0.0 0.0 0.0 0.0 #small
HC CY CY CT 0.0 0.0 0.0 0.0 #small
CT CY CY CT 0.0 0.0 0.0 0.0 #small
CY CY CY CY 0.0 0.0 0.0 0.0 #small
HC CT CY CY 0.0 0.0 0.3 0.0 #small
HC CT CM CM 0.0 0.0 -0.372 0.0 #alkenes
HC CT CM Ceq 0.0 0.0 -0.372 0.0 #alkenes
HC CT Ceq Ceq 0.0 0.0 -0.372 0.0 #alkenes
HC CT Ceq CM 0.0 0.0 -0.372 0.0 #alkenes
HC CM CT HC 0.0 0.0 0.318 0.0 #alkene
HC CT CT CM 0.0 0.0 0.366 0.0 #alkene
HC CT CT CZ 0.0 0.0 0.366 0.0 #alkyne,
CT CT CT CZ 0.0 -0.65 0.0 0.0 #alkyne,
HC CT CM CT 0.0 0.0 0.3 0.0 #alkenes
CT NT OS CT 0.0 0.0 0.3 0.0 #generic
CT NT OH HO 0.0 0.0 0.3 0.0 #generic
H NT OS CT 0.0 0.0 0.3 0.0 #generic
H NT OH HO 0.0 0.0 0.3 0.0 #generic
CT NT NT CT 0.0 0.0 0.3 0.0 #generic
CT NT NT H 0.0 0.0 0.3 0.0 #generic
H NT NT H 0.0 0.0 0.3 0.0 #generic
OS C N CT 2.3 6.089 0.0 0.0 #carbamates
OH C N CT 2.3 6.089 0.0 0.0 #carbamates
OS C N H 0.0 4.9 0.0 0.0 #carbamates
OH C N H 0.0 4.9 0.0 0.0 #carbamates
N C OS CT -2.0 5.0 0.0 0.0 #carbamates
N C OH HO -2.0 5.0 0.0 0.0 #carbamates
HC NC NZ NZ 0.0 0.0 0.0 0.0 #azides
CT NC NZ NZ 0.0 0.0 0.0 0.0 #azides
CT CT NC NZ 0.0 0.0 0.0 0.0 #azides
#HC CT C Seq 0.0 0.0 0.0 0.0 #thiocarbonyl
#Seq C N H 1.0 5.0 0.0 0.0 #thioamides
#Seq C N CT 0.0 6.5 0.0 0.0 #thioamides
#Seq C N CA 0.0 6.5 0.0 0.0 #thioamides
#Seq C N CM 0.0 6.5 0.0 0.0 #thioamides
#Seq C OS CT 0.0 5.0 0.0 0.0 #thioesters
#Seq C OH HO 0.0 5.5 0.0 0.0 #thioacids
CT S CA CA 0.0 0.6 0.0 0.0 #thioanisole
O C C CT 0.0 0.5 0.0 0.0 #dicarbonyls
O C C HC 0.0 0.2 0.0 0.0 #dicarbonyls
HC C C CT 0.8 -0.76 0.0 0.0 #dicarbonyls
HC C C HC 0.8 0.0 0.0 0.0 #dicarbonyls
CT C C CT 0.7 -1.5 0.0 0.0 #dicarbonyls
C C CT HC 0.0 0.0 0.085 0.0 #dicarbonyls
N C C O 0.0 0.0 0.0 0.0 #dicarbonyls
N C C HC -0.9 0.3 0.0 0.0 #dicarbonyls
N C C CT -0.5 0.2 0.0 0.0 #dicarbonyls
C C N CT 0.4 4.9 0.0 0.0 #dicarbonyls
H N C C 0.0 4.9 0.0 0.0 #dicarbonyls
O C C O 1.6 3.2 0.0 0.0 #dicarbonyls
CT C N OH 4.542 6.603 1.045 0.0 #hydroxamic
O C N OH 0.0 6.603 0.0 0.0 #hydroxamic
C N OH HO 5.519 -6.7 0.581 0.0 #hydroxamic
H N OH HO 2.722 -5.154 0.0 0.0 #hydroxamic
F CT CA CA 0.0 0.45 0.0 0.0 #fluoromethyl
F CT CW * 0.0 0.45 0.0 0.0 #fluoromethyl
F CT CS * 0.0 0.45 0.0 0.0 #fluoromethyl
Cl CT CA CA 0.0 -0.4 0.0 0.0 #chloromethyl
Cl CT CW * 0.0 -0.4 0.0 0.0 #chloromethyl
Cl CT CS * 0.0 -0.4 0.0 0.0 #chloromethyl
Cl CT C O -0.65 0.0 0.0 0.0 #2-chloroamide
Cl CT C N 0.65 0.0 0.0 0.0 #2-chloroamide
CT CT CT Si 0.0 0.0 0.0 0.0 #silane
CT CT Si CT 0.0 0.0 0.0 0.0 #silane
CT CT Si H 0.0 0.0 0.15 0.0 #silane
HC CT Si H 0.0 0.0 0.18 0.0 #silane
Si CT CT Si 5.2 -0.5 0.0 0.0 #silane
Si CT CT HC 0.0 0.0 0.15 0.0 #silane
CT Si CT HC 0.0 0.0 0.18 0.0 #silane
OS Si CT HC 0.0 0.0 0.0 0.0 #tentative
OS Si OS Si 0.0 0.0 0.0 0.0 #tentative
Si OS Si CT 0.0 0.0 0.0 0.0 #tentative
end

torsions cos4
CT CT CT CT 6.622 0.948 -1.388 -2.118 #perfluoroalkane
N2 CA CA CA 0.0 1.62 0.0 -0.44 #benzamidine
end

#improper
#Z CM X Y 0.0 30.0 0.0 0.0
#O C X Y 0.0 21.0 0.0 0.0
#Z N X Y 0.0 2.0 0.0 0.0
#Z CA X Y 0.0 2.2 0.0 0.0
#end