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root/freemol/trunk/smi23d/src/mengine/mmxconst.h
Revision: 26
Committed: Tue Jul 8 17:17:48 2008 UTC (11 years ago) by tjod
File size: 200170 byte(s)
Log Message:
header files containg all the data from
mmff94.prm and mmxconst.prm

Line File contents
1 char *mmxconst[] = {
2 /*
3 MMX (1986)
4
5 ##############################
6 ## ##
7 ## Force Field Definition ##
8 ## ##
9 ##############################
10 */
11 "forcefield MMX",
12 //
13 "bondunit 71.94",
14 "bond-cubic -2.0",
15 "bond-quartic 2.333333", // (7/12) * bond-cubic^2
16 "angleunit 0.02191418",
17 "angle-sextic 0.00000007",
18 "str-bndunit 2.51118",
19 "torsionunit 0.5",
20 "vdwtype BUCKINGHAM",
21 "radiusrule ARITHMETIC",
22 "radiustype R-MIN",
23 "radiussize RADIUS",
24 "epsilonrule GEOMETRIC",
25 "atom-14-scale 1.0",
26 "a-expterm 290000.0",
27 "b-expterm 12.5",
28 "c-expterm 2.25",
29 "vdw-14-scale 1.0",
30 "chg-14-scale 1.0",
31 "chg-13-scale 1.0",
32 "dielectric 1.5",
33 //
34 //## Atom Types
35 //
36 "atom 1 C CSP3 6 12.011 4 4 1",
37 "atom 2 C CSP2 ALKENE 6 12.011 3 4 2",
38 "atom 3 C CSP2 CARBONYL 6 12.011 3 4 3",
39 "atom 4 C CSP ACETYLENE 6 12.011 2 4 4",
40 "atom 5 H HYDROGEN 1 1.008 1 1 5",
41 "atom 6 O C-O-H, C-O-C 8 15.999 2 2 6",
42 "atom 7 O =O CARBONYL 8 15.999 1 2 7",
43 "atom 8 N NSP3 7 14.007 3 3 8",
44 "atom 9 N NSP2 7 14.007 3 3 9",
45 "atom 10 N NSP 7 14.007 1 3 10",
46 "atom 11 F FLUORIDE 9 18.998 1 1 11",
47 "atom 12 Cl CHLORIDE 17 35.453 1 1 12",
48 "atom 13 Br BROMIDE 35 79.904 1 1 13",
49 "atom 14 I IODIDE 53 126.905 1 1 14",
50 "atom 15 S -S- SULFIDE 16 32.066 2 2 15",
51 "atom 16 S+ >S+ S-FONIUM 16 32.066 3 2 16",
52 "atom 17 S >S=O S-OXIDE 16 32.066 3 6 17",
53 "atom 18 S >SO2 SULFONE 16 32.066 4 6 18",
54 "atom 19 Si SILANE 14 28.086 4 4 19",
55 "atom 20 : LONE PAIR 0 0.000 1 1 20",
56 "atom 21 H -OH ALCOHOL 1 1.088 1 1 21",
57 "atom 22 C CYCLOPROPANE 6 12.011 4 4 22",
58 "atom 23 H NH AMINE 1 1.088 1 1 23",
59 "atom 24 H COOH CARBOXYL 1 1.088 1 1 24",
60 "atom 25 P >P- PHOSPHORUS 15 30.974 3 3 25",
61 "atom 26 B TRIGONAL B 5 10.811 3 3 26",
62 "atom 27 B TETRAHEDRAL B 5 10.811 4 3 27",
63 "atom 28 H VINYL ALCOHOL 1 1.088 1 1 28",
64 "atom 29 C. CARBON RADICAL 6 12.011 3 3 29",
65 "atom 30 C+ CARBOCATION 6 12.011 3 4 30",
66 "atom 31 Ge GERMANIUM 32 72.610 2 2 31",
67 "atom 32 Sn TIN 50 118.710 2 2 32",
68 "atom 33 Pb LEAD 82 207.200 4 4 33",
69 "atom 34 Se SELENIUM 34 78.960 2 2 34",
70 "atom 35 Te TELURIUM 52 127.600 2 2 35",
71 "atom 36 D DEUTERIUM 1 2.014 1 1 36",
72 "atom 37 N IMINE NITROGEN 7 14.007 2 3 37",
73 "atom 38 S THIONE S= 16 32.066 1 2 38",
74 "atom 39 Se >Se=O SELENOXIDE 34 78.960 3 4 39",
75 "atom 40 CA AROMATIC C 6 12.011 3 4 40",
76 "atom 41 N+ N+ AMMONIUM N 7 14.007 4 3 41",
77 "atom 42 O- O- OXY ANION 8 15.999 1 2 42",
78 "atom 43 B# TS B# 5 10.811 4 3 43",
79 "atom 44 Al Aluminum 13 26.981 3 3 44",
80 "atom 45 H* TS H 1 1.088 2 1 45",
81 "atom 46 O+ O+ OXONIUM 8 15.999 3 2 46",
82 "atom 47 P5 P PENTAVALENT 15 30.974 5 5 47",
83 "atom 48 C- CARBANION 6 12.011 3 4 48",
84 "atom 49 C* TS C SP2 SP3 6 12.011 4 4 49",
85 "atom 50 C# TS C# 6 12.011 4 4 50",
86 "atom 51 C$ TS C$ SP-SP2 6 12.011 4 4 51",
87 "atom 52 C% TS C% SN2 6 12.011 5 4 52",
88 "atom 53 O# TS O# 8 15.999 2 2 53",
89 "atom 54 I% TS I% SN2 53 126.905 1 1 54",
90 "atom 55 N# TS N# 7 14.007 3 3 55",
91 "atom 56 C CYCLOBUTANE 6 12.011 4 4 56",
92 "atom 57 C CYCLOBUTENE 6 12.011 3 4 57",
93 "atom 58 Al Aluminum sp3 13 26.981 4 3 58",
94 "atom 59 ",
95 "atom 60 Du Dummy Atom 1 1.000 1 1 5",
96 "atom 61 C METAL CARBENE 6 12.011 3 4 61",
97 "atom 62 C METAL CABYNE 6 12.011 2 4 62",
98 "atom 63 C METAL CARBONYL 6 12.011 2 4 63",
99 "atom 64 O X=O 8 15.999 1 2 64",
100 "atom 65 N X=N 7 14.007 1 3 65",
101 "atom 66 O O=R-O- carboxylate 8 15.999 1 2 7 ",
102 "atom 67 P P=C 15 30.974 2 3 25 ",
103 "atom 68 N Isonitrile 7 14.007 2 3 10",
104 "atom 69 ",
105 "atom 70 H Bridge Hydrogen 1 1.088 2 1 70",
106 "atom 71 C Bridge Carbon 6 12.011 4 4 71",
107 "atom 72 N Bridge Nitrogen 7 14.007 3 3 72",
108 "atom 73 F Bridge Fluorine 9 18.998 2 2 73",
109 "atom 74 Cl Bridge Chlorine 17 35.453 2 2 74",
110 "atom 75 Br Bridge Bromine 35 79.904 2 2 75",
111 "atom 76 I Bridge Iodine 53 126.905 2 2 76",
112 "atom 77 N- Anionic Nitrogen 7 14.007 2 3 77 ",
113 "atom 78 Ar Argon 18 39.948 0 0 78 ",
114 "atom 79 ",
115 "atom 80 M Metal Atom 0 0.0000 8 0 80 ",
116 "atom 100 U1 User Defined 6 12.011 4 4 100", // change atom number, weight and ligands
117 "atom 101 U2 User Defined 6 12.011 5 5 101", // when using these atom types
118 "atom 102 U3 User Defined 6 12.011 4 3 101", // when using these atom types
119 "atom 103 U4 User Defined 6 12.011 4 3 101", // when using these atom types
120 // vff metal
121 // atom 110 Fe Iron 26 55.84 0 0 110
122 //
123 // pos metal atoms
124 "atom 301 Li Lithium 3 6.941 10 0 301",
125 "atom 302 Be Berylium 4 9.0121 10 0 302",
126 "atom 303 Na Sodium 11 22.989 10 0 303",
127 "atom 304 Mg Magnesium 12 24.305 10 0 304",
128 "atom 305 K Potassium 19 39.098 10 0 305",
129 "atom 306 Ca Calcium 20 40.080 10 0 306",
130 "atom 307 Sc Scandium 21 44.956 10 0 307",
131 "atom 308 Ti Titanium 22 47.900 10 0 308",
132 "atom 309 V Vanadium 23 50.941 10 0 309",
133 "atom 310 Cr Chromium 24 51.996 10 0 310",
134 "atom 311 Mn Manganese 25 54.938 10 0 311",
135 "atom 312 Fe Iron 26 55.84 10 0 312",
136 "atom 313 Co Cobalt 27 58.93 10 0 313",
137 "atom 314 Ni Nickel 28 58.7 10 0 314",
138 "atom 315 Cu Copper 29 63.54 10 0 315",
139 "atom 316 Zn Zinc 30 65.38 10 0 316",
140 "atom 317 Ga Galium 31 69.72 10 0 317",
141 "atom 318 Ge Germanium 32 72.5 10 0 318",
142 "atom 319 As Arsenic 33 74.92 10 0 319",
143 "atom 320 Rb Rubidium 37 85.46 10 0 320",
144 "atom 321 Sr Strontium 38 87.62 10 0 321",
145 "atom 322 Y Ytrium 39 88.9 10 0 322",
146 "atom 323 Zr Zirconium 40 91.22 10 0 323",
147 "atom 324 Nb Niobium 41 92.90 10 0 324",
148 "atom 325 Mo Molybdenum 42 95.9 10 0 325",
149 "atom 326 Tc Technetium 43 98.90 10 0 326",
150 "atom 327 Ru Ruthenium 44 101.0 10 0 327",
151 "atom 328 Rh Rhodium 45 102.9 10 0 328",
152 "atom 329 Pd Palladium 46 106.4 10 0 329",
153 "atom 330 Ag Silver 47 107.87 10 0 330",
154 "atom 331 Cd Cadmium 48 112.4 10 0 331",
155 "atom 332 In Indium 49 114.82 10 0 332",
156 "atom 333 Sn Tin 50 118.6 10 0 333",
157 "atom 334 Sb Antimony 51 121.7 10 0 334",
158 "atom 335 Te Tellurium 52 127.6 10 0 335",
159 "atom 336 Cs Cesium 55 132.9 10 0 336",
160 "atom 337 Ba Barium 56 137.3 10 0 337",
161 "atom 338 La Lanthanum 57 138.9 10 0 338",
162 "atom 339 Ce Cerium 58 140.12 10 0 339",
163 "atom 340 Pr Prasedodymium 59 140.91 10 0 340",
164 "atom 341 Nd Neodymium 60 144.24 10 0 341",
165 "atom 342 Pm Promethium 61 147.0 10 0 342",
166 "atom 343 Sm Samarium 62 150.35 10 0 343",
167 "atom 344 Eu Europium 63 151.36 10 0 344",
168 "atom 345 Gd Gadolinium 64 157.25 10 0 345",
169 "atom 346 Tb Terbium 65 158.92 10 0 346",
170 "atom 347 Dy Dysprosium 66 162.50 10 0 347",
171 "atom 348 Ho Holmium 67 164.93 10 0 348",
172 "atom 349 Er Erbium 68 167.26 10 0 349",
173 "atom 350 Tm Thulium 69 168.93 10 0 350",
174 "atom 351 Yb Ytterbium 70 173.04 10 0 351",
175 "atom 352 Lu Lutetium 71 174.97 10 0 352",
176 "atom 353 Hf Hafnium 72 178.4 10 0 353",
177 "atom 354 Ta Tantalum 73 180.95 10 0 354",
178 "atom 355 W Tungstun 74 183.8 10 0 355",
179 "atom 356 Re Rhenium 75 186.2 10 0 356",
180 "atom 357 Os Osmium 76 190.2 10 0 357",
181 "atom 358 Ir Iridium 77 192.2 10 0 358",
182 "atom 359 Pt Platinum 78 195.0 10 0 359",
183 "atom 360 Au Gold 79 196.97 10 0 360",
184 "atom 361 Hg Mercury 80 200.5 10 0 361",
185 "atom 362 Tl Thallium 81 204.3 10 0 362",
186 "atom 363 Pb Lead 82 207.2 10 0 363",
187 "atom 364 Bi Bismuth 83 208.98 10 0 364",
188 "atom 365 Po Polonium 84 210.0 10 0 365",
189 "atom 366 At Astatine 85 210.0 10 0 366",
190 "atom 367 Fr Francium 87 223.0 10 0 367",
191 "atom 368 Ra Radium 88 226.0 10 0 368",
192 "atom 369 Ac Actinium 89 227.0 10 0 369",
193 "atom 370 Th Thorium 90 232.04 10 0 370",
194 "atom 371 Pa Protactinium 91 231.0 10 0 371",
195 "atom 372 U Uranium 92 238.03 10 0 372",
196 "atom 373 Np Neptunium 93 237.0 10 0 373",
197 "atom 374 Pu Plutonium 94 242.0 10 0 374",
198 "atom 375 Am Americium 95 243.0 10 0 375",
199 "atom 376 Cm Curium 96 247.0 10 0 376",
200 "atom 377 Bk Berkelium 97 249.0 10 0 377",
201 "atom 378 Cf Californium 98 251.0 10 0 378",
202 "atom 379 Es Einsteinium 99 254.0 10 0 379",
203 "atom 380 Fm Fermium 100 253.0 10 0 380",
204 "atom 381 Md Mendelevium 101 256.0 10 0 381",
205 "atom 382 No Nobelium 102 253.0 10 0 382",
206 //
207 //
208 // paramaters for atom type 110
209 "vdw 110 1.26 3.0 0 0 0",
210 //
211 //
212 "bond 6 313 2.9 2.20",
213 "bond 1 110 4.4900 1.970",
214 "bond 4 110 4.4900 1.92",
215 "bond 6 110 4.4900 1.92",
216 "bond 8 110 4.4900 1.92",
217 "bond 12 110 4.4900 2.150",
218 "bond 14 110 4.4900 2.510",
219 "bond 44 44 3.0000 1.810",
220 //
221 "angle 10 4 110 0.15 180.00 0.00 0.00",
222 "angle 44 44 44 0.15 109.00 0.00 0.00",
223 // fcon c0 c1 c2 c3 c4 c5 c6
224 "anglef 1 110 1 2.90 25.0 0.0 25.0 0.00 0.00 0.00 0.00",
225 "anglef 1 110 12 2.90 15.0 20.0 15.0 20.00 0.00 20.00 0.00",
226 //
227 "anglef 12 110 12 0.50 10.0 15.0 30.0 30.00 30.00 -30.00 20.00",
228 //
229 "anglef 12 110 14 0.90 10.0 30.0 30.0 0.00 20.00 20.00 0.00",
230 //
231 //
232 "anglef 8 110 8 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00",
233 "anglef 6 110 8 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00",
234 "anglef 4 110 8 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00",
235 "anglef 4 110 6 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00",
236 //
237 "anglef 4 110 4 0.50 10.0 30.0 10.0 30.00 0.00 10.00 0.00",
238 //
239 "torsion 5 1 110 1 0.000 +1 0.0000 -2 0.000 +3",
240 "torsion 5 1 110 12 0.000 +1 0.0000 -2 0.000 +3",
241 "torsion 23 8 110 8 0.000 +1 0.0000 -2 0.000 +3",
242 "torsion 20 8 110 8 0.000 +1 0.0000 -2 0.000 +3",
243 //
244 "torsion 20 10 4 110 0.000 +1 0.0000 -2 0.000 +3",
245 "torsion 10 4 110 4 0.000 +1 0.0000 -2 0.000 +3",
246 "torsion 21 6 110 4 0.000 +1 0.0000 -2 0.000 +3",
247 "torsion 20 6 110 4 0.000 +1 0.0000 -2 0.000 +3",
248 "torsion 23 8 110 4 0.000 +1 0.0000 -2 0.000 +3",
249 "torsion 20 8 110 4 0.000 +1 0.0000 -2 0.000 +3",
250 //
251 // vdw parms R EPS LPD IHTYP IHDON
252 //
253 "vdw 1 1.900 0.044 0 0 0",
254 "vdw 2 1.940 0.044 110 0 0",
255 "vdw 3 1.940 0.044 0 0 0",
256 "vdw 4 1.940 0.044 110 0 0",
257 "vdw 5 1.500 0.047 0 20 0 ",
258 "vdw 6 1.740 0.050 90 0 0",
259 "vdw 7 1.740 0.050 15 0 0",
260 "vdw 8 1.820 0.055 75 0 0",
261 "vdw 9 1.820 0.055 0 0 50",
262 "vdw 10 1.820 0.055 20 0 0",
263 "vdw 11 1.650 0.078 10 0 0",
264 "vdw 12 2.030 0.240 10 0 0",
265 "vdw 13 2.180 0.320 10 0 0",
266 "vdw 14 2.320 0.424 10 0 0",
267 "vdw 15 2.110 0.202 50 0 0",
268 "vdw 16 2.110 0.202 0 0 0",
269 "vdw 17 2.110 0.202 0 0 0",
270 "vdw 18 2.110 0.202 0 0 0",
271 "vdw 19 2.250 0.140 0 0 0",
272 "vdw 20 0.800 0.016 0 0 0", // keg changed from .016 to 0.36
273 "vdw 21 1.100 0.036 0 40 0",
274 "vdw 22 1.900 0.044 0 0 0",
275 "vdw 23 1.125 0.034 0 0 0",
276 "vdw 24 0.800 0.015 0 120 0",
277 "vdw 25 2.050 0.157 60 0 0",
278 "vdw 26 1.980 0.034 0 0 0",
279 "vdw 27 1.980 0.034 0 0 0",
280 "vdw 28 0.900 0.015 0 60 0",
281 "vdw 29 1.940 0.044 110 0 0",
282 "vdw 30 1.940 0.044 110 0 0",
283 "vdw 31 2.400 0.200 0 0 0",
284 "vdw 32 2.550 0.270 0 0 0",
285 "vdw 33 2.700 0.340 0 0 0",
286 "vdw 34 2.250 0.276 0 0 0",
287 "vdw 35 2.400 0.240 0 0 0",
288 "vdw 36 1.497 0.047 0 0 0",
289 "vdw 37 1.820 0.055 40 0 60",
290 "vdw 38 2.110 0.202 50 0 0",
291 "vdw 39 2.250 0.276 0 0 0",
292 "vdw 40 1.900 0.044 110 0 0",
293 "vdw 41 1.820 0.055 0 0 80",
294 "vdw 42 2.200 0.050 300 0 0",
295 "vdw 43 1.980 0.034 0 0 0",
296 "vdw 44 1.900 0.050 0 0 0",
297 "vdw 45 1.500 0.047 0 0 0",
298 "vdw 46 1.740 0.050 90 0 0",
299 "vdw 47 2.050 0.157 0 0 0",
300 "vdw 48 1.940 0.044 110 0 0",
301 "vdw 49 1.940 0.044 0 0 0",
302 "vdw 50 1.940 0.044 0 0 0",
303 "vdw 51 1.900 0.044 0 0 0",
304 "vdw 52 1.900 0.044 0 0 0",
305 "vdw 53 1.740 0.050 45 0 0",
306 "vdw 54 2.320 0.424 0 0 0",
307 "vdw 55 1.820 0.055 165 0 50",
308 "vdw 56 1.900 0.044 0 0 0",
309 "vdw 57 1.920 0.044 0 0 0",
310 "vdw 58 1.900 0.030 0 0 0",
311 "vdw 59 0.000 0.000 0 0 0",
312 "vdw 60 1.530 0.047 0 0 0",
313 "vdw 61 1.940 0.044 0 0 0",
314 "vdw 62 1.940 0.044 0 0 0",
315 "vdw 63 1.940 0.044 0 0 0",
316 "vdw 64 1.740 0.050 0 0 0",
317 "vdw 65 1.820 0.055 0 0 0",
318 "vdw 66 1.950 0.050 100 0 0",
319 "vdw 67 2.050 0.157 60 0 0", // phosphine
320 "vdw 68 1.820 0.055 0 0 0",
321 "vdw 68 0.000 0.000 0 0 0",
322 "vdw 69 0.000 0.000 0 0 0",
323 "vdw 70 1.500 0.047 0 0 0",
324 "vdw 71 1.900 0.044 0 0 0",
325 "vdw 72 1.820 0.055 0 0 0",
326 "vdw 73 1.650 0.078 0 0 0",
327 "vdw 74 2.030 0.240 0 0 0",
328 "vdw 75 2.180 0.320 0 0 0",
329 "vdw 76 2.320 0.420 0 0 0",
330 "vdw 77 0.000 0.000 0 0 0",
331 "vdw 78 2.810 0.134 0 0 0",
332 "vdw 79 0.000 0.000 0 0 0",
333 "vdw 80 0.000 0.500 0 0 0",
334 // user defined these must be edited
335 "vdw 100 1.940 0.044 0 0 0",
336 "vdw 101 1.940 0.044 0 0 0",
337 "vdw 102 1.940 0.044 0 0 0",
338 "vdw 103 1.940 0.044 0 0 0",
339 // pos metals
340 "vdw 300 2.31 4.0 0 0 0",
341 "vdw 301 1.52 4.0 0 0 0",
342 "vdw 302 1.11 4.0 0 0 0",
343 "vdw 303 1.86 4.0 0 0 0",
344 "vdw 304 1.60 4.0 0 0 0",
345 "vdw 305 2.31 4.0 0 0 0",
346 "vdw 306 1.97 4.0 0 0 0",
347 "vdw 307 1.60 4.0 0 0 0",
348 "vdw 308 1.46 4.0 0 0 0",
349 "vdw 309 1.31 4.0 0 0 0",
350 "vdw 310 1.25 4.0 0 0 0",
351 "vdw 311 1.29 4.0 0 0 0 ",
352 "vdw 312 1.26 4.0 0 0 0",
353 "vdw 313 1.26 4.0 0 0 0",
354 "vdw 314 1.26 0.4 0 0 0",
355 "vdw 315 1.26 4.0 0 0 0",
356 "vdw 316 1.355 4.0 0 0 0 ",
357 "vdw 317 1.26 4.0 0 0 0",
358 "vdw 318 1.22 4.0 0 0 0",
359 "vdw 319 1.21 4.0 0 0 0",
360 "vdw 320 2.44 4.0 0 0 0",
361 "vdw 321 2.15 4.0 0 0 0",
362 "vdw 322 1.85 4.0 0 0 0",
363 "vdw 323 1.50 4.0 0 0 0",
364 "vdw 324 1.455 4.0 0 0 0",
365 "vdw 325 1.39 4.0 0 0 0",
366 "vdw 326 1.355 4.0 0 0 0",
367 "vdw 327 1.355 4.0 0 0 0",
368 "vdw 328 1.355 4.0 0 0 0",
369 "vdw 329 1.355 4.0 0 0 0",
370 "vdw 330 1.455 4.0 0 0 0",
371 "vdw 331 1.51 4.0 0 0 0",
372 "vdw 332 1.45 4.0 0 0 0",
373 "vdw 333 1.40 4.0 0 0 0",
374 "vdw 334 1.41 4.0 0 0 0",
375 "vdw 335 1.37 4.0 0 0 0",
376 "vdw 336 2.62 4.0 0 0 0",
377 "vdw 337 2.15 4.0 0 0 0",
378 "vdw 338 1.85 4.0 0 0 0",
379 "vdw 339 1.85 4.0 0 0 0",
380 "vdw 340 1.85 4.0 0 0 0",
381 "vdw 341 1.85 4.0 0 0 0",
382 "vdw 342 1.85 4.0 0 0 0",
383 "vdw 343 1.85 4.0 0 0 0",
384 "vdw 344 1.85 4.0 0 0 0",
385 "vdw 345 1.85 4.0 0 0 0",
386 "vdw 346 1.85 4.0 0 0 0",
387 "vdw 347 1.85 4.0 0 0 0",
388 "vdw 348 1.85 4.0 0 0 0",
389 "vdw 349 1.85 4.0 0 0 0",
390 "vdw 350 1.85 4.0 0 0 0",
391 "vdw 351 1.85 4.0 0 0 0",
392 "vdw 352 1.85 4.0 0 0 0",
393 "vdw 353 1.6 4.0 0 0 0",
394 "vdw 354 1.455 4.0 0 0 0",
395 "vdw 355 1.39 4.0 0 0 0",
396 "vdw 356 1.355 4.0 0 0 0",
397 "vdw 357 1.355 4.0 0 0 0",
398 "vdw 358 1.39 4.0 0 0 0",
399 "vdw 359 1.455 4.0 0 0 0",
400 "vdw 360 1.51 4.0 0 0 0",
401 "vdw 361 1.70 4.0 0 0 0",
402 "vdw 362 1.50 4.0 0 0 0",
403 "vdw 363 1.51 4.0 0 0 0",
404 "vdw 364 1.51 4.0 0 0 0",
405 "vdw 365 1.51 4.0 0 0 0",
406 "vdw 366 1.51 4.0 0 0 0",
407 "vdw 367 1.51 4.0 0 0 0",
408 "vdw 368 1.51 4.0 0 0 0",
409 "vdw 369 1.51 4.0 0 0 0",
410 "vdw 370 1.51 4.0 0 0 0",
411 "vdw 371 1.51 4.0 0 0 0",
412 "vdw 372 1.51 4.0 0 0 0",
413 "vdw 373 1.51 4.0 0 0 0",
414 "vdw 374 1.51 4.0 0 0 0",
415 "vdw 375 1.51 4.0 0 0 0",
416 "vdw 376 1.51 4.0 0 0 0",
417 "vdw 377 1.51 4.0 0 0 0",
418 "vdw 378 1.51 4.0 0 0 0",
419 "vdw 379 1.51 4.0 0 0 0",
420 "vdw 380 1.51 4.0 0 0 0",
421 "vdw 381 1.51 4.0 0 0 0",
422 "vdw 382 1.51 4.0 0 0 0",
423 //
424 // special pair parameters
425 "vdwpr 1 5 3.340 0.046",
426 "vdwpr 1 36 3.337 0.046",
427 "vdwpr 5 56 3.340 0.046",
428 //
429 // STRETCHING PARAMETERS
430 // BOND KS L0
431 //
432 "bond 1 1 4.400 1.523 ",
433 "bond 1 2 5.000 1.497",
434 "bond 1 3 4.400 1.509",
435 "bond 1 4 5.200 1.466",
436 "bond 1 5 4.600 1.113 ",
437 "bond 1 6 5.360 1.407",
438 "bond 1 8 5.100 1.440",
439 "bond 1 9 5.000 1.450",
440 "bond 1 11 5.100 1.380",
441 "bond 1 12 3.230 1.783",
442 "bond 1 13 2.300 1.944",
443 "bond 1 14 2.200 2.139",
444 "bond 1 15 3.213 1.815",
445 "bond 1 16 3.213 1.816",
446 "bond 1 17 3.213 1.810",
447 "bond 1 18 3.213 1.780",
448 "bond 1 19 2.970 1.880",
449 "bond 1 22 4.400 1.505",
450 "bond 1 25 2.910 1.860",
451 "bond 1 67 2.910 1.860",
452 "bond 1 26 4.500 1.560 ",
453 "bond 1 27 3.000 1.640",
454 "bond 1 29 4.400 1.497 ",
455 "bond 1 30 4.800 1.470",
456 "bond 1 31 2.970 1.970",
457 "bond 1 32 2.970 2.150",
458 "bond 1 34 2.900 1.983 ",
459 "bond 1 36 4.600 1.108 ",
460 "bond 1 37 4.000 1.434",
461 "bond 1 41 5.000 1.480",
462 "bond 1 42 5.000 1.350",
463 "bond 1 43 4.500 1.560 ",
464 "bond 1 44 1.000 2.005 ",
465 "bond 1 46 5.000 1.460 ",
466 "bond 1 47 3.000 1.760 ",
467 "bond 1 48 4.200 1.523",
468 "bond 1 49 4.400 1.520 ",
469 "bond 1 50 4.400 1.520 ",
470 "bond 1 51 5.000 1.480 ",
471 "bond 1 52 5.000 1.500 ",
472 "bond 1 53 5.300 1.410 ",
473 "bond 1 56 4.400 1.523 ",
474 "bond 1 57 5.000 1.497",
475 "bond 1 60 4.600 1.113", // dummy atom treat as hydrogen
476 "bond 1 70 4.600 1.113 ",
477 "bond 1 300 2.000 2.04", // was 2.10
478 "bond 2 2 9.600 1.337 ",
479 "bond 2 3 9.600 1.351 ",
480 "bond 2 4 11.200 1.310 ",
481 "bond 2 5 4.600 1.101 ",
482 "bond 2 6 6.000 1.355 ",
483 "bond 2 7 10.800 1.207 ",
484 "bond 2 8 5.100 1.330 ",
485 "bond 2 9 5.500 1.360 ",
486 "bond 2 11 5.750 1.350 ",
487 "bond 2 12 3.400 1.730 ",
488 "bond 2 13 2.300 1.880 ",
489 "bond 2 14 2.300 2.090 ",
490 "bond 2 15 4.000 1.765 ",
491 "bond 2 16 4.000 1.765 ",
492 "bond 2 17 4.000 1.770 ",
493 "bond 2 18 4.000 1.770 ",
494 "bond 2 19 3.500 1.860 ",
495 "bond 2 22 4.400 1.436 ",
496 "bond 2 25 2.910 1.828 ",
497 "bond 2 67 2.910 1.828 ",
498 "bond 2 27 3.000 1.600 ",
499 "bond 2 29 7.000 1.400 ",
500 "bond 2 30 9.600 1.337 ",
501 "bond 2 31 2.970 1.900 ",
502 "bond 2 32 2.970 2.110 ",
503 "bond 2 34 3.200 2.250 ",
504 "bond 2 35 4.000 2.110", // Te
505 "bond 2 36 5.150 1.096 ",
506 "bond 2 37 10.300 1.270 ",
507 "bond 2 38 8.000 1.610 ",
508 "bond 2 40 6.000 1.460 ",
509 "bond 2 41 9.000 1.360 ",
510 "bond 2 42 10.800 1.208 ",
511 "bond 2 44 1.000 1.900 ",
512 "bond 2 46 6.000 1.355 ",
513 "bond 2 47 2.900 1.740 ",
514 "bond 2 48 9.600 1.337",
515 "bond 2 49 5.000 1.430 ",
516 "bond 2 50 5.000 1.430 ",
517 "bond 2 51 5.000 1.400 ",
518 "bond 2 52 5.000 1.430 ",
519 "bond 2 53 5.300 1.380 ",
520 "bond 2 56 5.000 1.497 ",
521 "bond 2 60 4.600 1.101 ",
522 "bond 2 300 2.000 1.94", // 1.990
523 "bond 3 3 9.600 1.380 ",
524 "bond 3 4 10.000 1.310 ",
525 "bond 3 5 4.600 1.113 ",
526 "bond 3 6 5.050 1.338 ",
527 "bond 3 7 10.800 1.208 ",
528 "bond 3 8 4.600 1.460 ",
529 "bond 3 9 6.300 1.345 ",
530 "bond 3 11 999.000 0.000 ",
531 "bond 3 12 4.600 1.790 ",
532 "bond 3 13 999.000 0.000 ",
533 "bond 3 14 999.000 0.000 ",
534 "bond 3 15 4.600 1.765 ",
535 "bond 3 16 999.000 0.000 ",
536 "bond 3 17 4.600 1.770 ",
537 "bond 3 18 4.600 1.770 ",
538 "bond 3 19 999.000 0.000 ",
539 "bond 3 22 4.400 1.455 ",
540 "bond 3 27 3.000 1.600 ",
541 "bond 3 29 4.600 1.460 ",
542 "bond 3 30 4.600 1.500 ",
543 "bond 3 35 4.400 2.190", // Te data
544 "bond 3 36 4.600 1.130 ",
545 "bond 3 37 5.500 1.400 ",
546 "bond 3 38 8.000 1.679 ",
547 "bond 3 40 6.000 1.420 ",
548 "bond 3 41 4.600 1.400",
549 "bond 3 42 7.500 1.250 ",
550 "bond 3 46 5.050 1.355",
551 "bond 3 48 9.600 1.320 ",
552 "bond 3 49 5.000 1.430 ",
553 "bond 3 50 5.000 1.430 ",
554 "bond 3 51 5.000 1.400 ",
555 "bond 3 52 5.000 1.430 ",
556 "bond 3 53 5.300 1.350 ",
557 "bond 3 56 4.400 1.509 ",
558 "bond 3 64 7.500 1.250 ",
559 "bond 3 66 7.500 1.250",
560 "bond 3 300 2.000 1.94", // 2.000
561 "bond 4 4 15.600 1.200 ",
562 "bond 4 5 5.900 1.060 ",
563 "bond 4 6 6.500 1.300 ",
564 "bond 4 7 14.000 1.160 ",
565 "bond 4 8 999.000 0.000 ",
566 "bond 4 9 6.000 1.330 ",
567 "bond 4 10 18.500 1.164 ",
568 "bond 4 15 5.000 1.710 ",
569 "bond 4 16 999.000 0.000 ",
570 "bond 4 19 4.400 1.800 ",
571 "bond 4 22 4.400 1.450 ",
572 "bond 4 29 7.800 1.400 ",
573 "bond 4 30 10.800 1.400 ",
574 "bond 4 36 5.900 1.085 ",
575 "bond 4 37 14.000 1.200 ",
576 "bond 4 40 6.000 1.360 ",
577 "bond 4 41 15.000 1.150 ",
578 "bond 4 42 7.800 1.300 ",
579 "bond 4 44 1.000 1.930 ",
580 "bond 4 46 15.000 1.150 ",
581 "bond 4 48 8.000 1.360 ",
582 "bond 4 49 5.000 1.380 ",
583 "bond 4 50 5.000 1.380 ",
584 "bond 4 51 5.000 1.350 ",
585 "bond 4 52 5.000 1.380 ",
586 "bond 4 53 5.300 1.300 ",
587 "bond 4 56 5.200 1.466 ",
588 "bond 4 57 11.200 1.310 ",
589 "bond 4 66 14.000 1.160 ",
590 "bond 4 300 4.000 1.800", // 1.830
591 "bond 5 9 5.600 1.011 ",
592 "bond 5 15 3.800 1.345 ",
593 "bond 5 16 3.800 1.346 ",
594 "bond 5 17 3.800 1.346 ",
595 "bond 5 18 3.800 1.346 ",
596 "bond 5 19 2.720 1.485 ",
597 "bond 5 22 4.600 1.086 ",
598 "bond 5 25 3.330 1.437 ",
599 "bond 5 67 3.330 1.437 ",
600 "bond 5 26 4.500 1.050 ",
601 "bond 5 27 2.000 1.130 ",
602 "bond 5 29 4.600 1.100 ",
603 "bond 5 30 4.400 1.100 ",
604 "bond 5 31 2.720 1.550 ",
605 "bond 5 32 2.970 1.650 ",
606 "bond 5 34 2.970 1.480 ",
607 "bond 5 37 5.600 1.010 ",
608 "bond 5 43 4.500 1.050 ",
609 "bond 5 44 1.000 1.598 ",
610 "bond 5 47 6.000 1.456 ",
611 "bond 5 48 4.400 1.100 ",
612 "bond 5 49 4.600 1.100 ",
613 "bond 5 50 4.600 1.100 ",
614 "bond 5 51 4.600 1.090 ",
615 "bond 5 52 4.600 1.100 ",
616 "bond 5 56 4.600 1.113 ",
617 "bond 5 58 1.000 1.587 ",
618 "bond 5 300 3.000 1.42", // 1.500
619 "bond 6 6 7.810 1.470",
620 "bond 6 8 7.810 1.470 ",
621 "bond 6 9 7.810 1.470 ",
622 "bond 6 15 3.000 1.756 ",
623 "bond 6 17 7.000 1.470 ",
624 "bond 6 18 7.000 1.570 ",
625 "bond 6 19 5.500 1.630 ",
626 "bond 6 20 4.500 0.600 ",
627 "bond 6 21 4.600 0.942 ",
628 "bond 6 22 5.360 1.430 ",
629 "bond 6 24 7.200 0.972 ",
630 "bond 6 25 4.000 1.620 ",
631 "bond 6 67 4.000 1.620 ",
632 "bond 6 28 7.200 0.972 ",
633 "bond 6 29 5.500 1.380 ",
634 "bond 6 30 9.000 1.210 ",
635 "bond 6 32 4.500 2.070 ",
636 "bond 6 36 7.200 0.972 ",
637 "bond 6 37 7.800 1.315",
638 "bond 6 44 1.000 1.98 ",
639 "bond 6 47 4.000 1.625 ",
640 "bond 6 49 5.360 1.410 ",
641 "bond 6 50 5.360 1.410 ",
642 "bond 6 51 5.300 1.380 ",
643 "bond 6 52 5.300 1.410 ",
644 "bond 6 53 5.000 1.470 ",
645 "bond 6 56 5.360 1.407 ",
646 "bond 6 300 2.000 1.75", // 1.800
647 "bond 7 7 5.000 1.208 ",
648 "bond 7 9 9.130 1.220 ",
649 "bond 7 17 9.000 1.450 ",
650 "bond 7 18 9.000 1.430 ",
651 "bond 7 20 4.500 0.600 ",
652 "bond 7 25 9.000 1.480 ",
653 "bond 7 67 9.000 1.480 ",
654 "bond 7 37 10.800 1.140 ",
655 "bond 7 41 10.800 1.150 ",
656 "bond 7 48 10.800 1.220 ",
657 "bond 7 300 2.000 1.49", // 1.600
658 "bond 8 8 5.000 1.450 ",
659 "bond 8 9 5.000 1.400 ",
660 "bond 8 11 4.400 1.310 ",
661 "bond 8 12 4.400 1.740 ",
662 "bond 8 18 6.000 1.640 ",
663 "bond 8 19 6.000 1.767 ",
664 "bond 8 20 4.500 0.600 ",
665 "bond 8 22 5.100 1.470 ",
666 "bond 8 23 6.100 1.015 ",
667 "bond 8 25 9.000 1.640 ",
668 "bond 8 67 9.000 1.640 ",
669 "bond 8 29 5.100 1.430 ",
670 "bond 8 67 9.000 1.640 ",
671 "bond 8 36 6.100 1.015 ",
672 "bond 8 34 4.000 1.925 ",
673 "bond 8 44 1.000 1.98 ",
674 "bond 8 47 3.500 1.650 ",
675 "bond 8 49 5.100 1.450 ",
676 "bond 8 50 5.100 1.450 ",
677 "bond 8 51 5.100 1.420 ",
678 "bond 8 52 5.100 1.450 ",
679 "bond 8 53 5.000 1.470 ",
680 "bond 8 56 5.100 1.440 ",
681 "bond 8 300 2.000 1.92", // 1.980
682 "bond 9 9 6.100 1.350 ",
683 "bond 9 13 3.1100 1.8780", // mmff
684 "bond 9 14 1.9670 2.0290", // mmff
685 "bond 9 15 3.5930 1.6860", // mmff
686 "bond 9 17 6.000 1.640 ",
687 "bond 9 18 6.000 1.640 ",
688 "bond 9 20 4.500 0.500 ",
689 "bond 9 22 5.100 1.449 ",
690 "bond 9 23 5.800 0.960 ",
691 "bond 9 28 5.800 0.960 ",
692 "bond 9 30 10.000 1.290 ",
693 "bond 9 36 5.800 1.011 ",
694 "bond 9 37 6.000 1.420 ",
695 "bond 9 41 10.000 1.200 ",
696 "bond 9 42 10.000 1.200 ",
697 "bond 9 49 5.000 1.450 ",
698 "bond 9 50 5.000 1.450 ",
699 "bond 9 51 5.000 1.420 ",
700 "bond 9 52 5.000 1.450 ",
701 "bond 9 53 5.000 1.470 ",
702 "bond 9 56 5.000 1.450 ",
703 "bond 9 300 2.000 1.88 ", // 1.910
704 "bond 10 10 20.000 1.095 ",
705 "bond 10 20 4.500 0.600 ",
706 "bond 10 41 4.500 1.095", // diazo
707 "bond 10 300 4.500 1.650 ",
708 //
709 "bond 11 18 5.000 1.420 ",
710 "bond 11 19 8.000 1.560 ",
711 "bond 11 21 8.800 0.9256",
712 "bond 11 22 5.100 1.355 ",
713 "bond 11 26 2.910 1.350 ",
714 "bond 11 27 2.910 1.350 ",
715 "bond 11 31 5.000 1.690 ",
716 "bond 11 32 5.000 2.150 ",
717 "bond 11 44 1.000 1.654 ",
718 "bond 11 47 3.000 1.540 ",
719 "bond 11 49 5.100 1.380 ",
720 "bond 11 50 5.100 1.380 ",
721 "bond 11 51 5.000 1.350 ",
722 "bond 11 52 5.000 1.380 ",
723 "bond 11 56 5.100 1.380 ",
724 "bond 11 300 2.000 1.800 ",
725 "bond 12 15 5.000 2.342 ",
726 "bond 12 19 3.200 2.030 ",
727 "bond 12 21 5.000 1.2928",
728 "bond 12 22 3.230 1.740 ",
729 "bond 12 25 2.000 2.250 ",
730 "bond 12 67 2.000 2.250 ",
731 "bond 12 31 3.200 2.080 ",
732 "bond 12 32 3.200 2.310 ",
733 "bond 12 44 1.000 2.100 ",
734 "bond 12 47 2.900 2.053 ",
735 "bond 12 49 3.230 1.780 ",
736 "bond 12 50 3.230 1.780 ",
737 "bond 12 51 3.200 1.740 ",
738 "bond 12 52 3.200 1.770 ",
739 "bond 12 58 1.000 2.06 ",
740 "bond 12 300 2.000 2.15", // 2.300
741 "bond 13 19 2.300 2.170 ",
742 "bond 13 21 4.000 1.4237",
743 "bond 13 22 2.300 1.940 ",
744 "bond 13 32 2.300 2.440 ",
745 "bond 13 44 1.000 2.250 ",
746 "bond 13 49 2.300 1.940 ",
747 "bond 13 50 2.300 1.410 ",
748 "bond 13 51 2.300 1.900 ",
749 "bond 13 52 2.300 1.940 ",
750 "bond 13 300 2.000 2.41", // 2.550
751 "bond 14 19 2.200 2.450 ",
752 "bond 14 21 2.900 1.6355",
753 "bond 14 22 2.200 2.140 ",
754 "bond 14 31 2.200 2.500 ",
755 "bond 14 32 2.200 2.640 ",
756 "bond 14 44 1.000 2.540 ",
757 "bond 14 49 2.200 2.140 ",
758 "bond 14 50 2.200 2.140 ",
759 "bond 14 51 2.200 2.100 ",
760 "bond 14 52 2.200 2.140 ",
761 "bond 14 300 2.000 2.51", // 2.670
762 "bond 15 15 3.100 2.068 ",
763 "bond 15 17 3.100 2.020 ",
764 "bond 15 18 3.100 2.020 ",
765 "bond 15 19 3.200 2.140 ",
766 "bond 15 20 4.500 0.800 ",
767 "bond 15 21 3.100 1.333 ",
768 "bond 15 22 3.210 1.815 ",
769 "bond 15 30 4.000 1.685 ",
770 "bond 15 31 3.200 2.250 ",
771 "bond 15 32 3.200 2.410 ",
772 "bond 15 34 2.800 2.185 ",
773 "bond 15 36 3.800 1.345 ",
774 "bond 15 37 8.000 1.845 ",
775 "bond 15 49 3.210 1.815 ",
776 "bond 15 50 3.210 1.815 ",
777 "bond 15 51 3.200 1.780 ",
778 "bond 15 52 3.200 1.810 ",
779 "bond 15 56 3.213 1.815 ",
780 "bond 15 300 2.000 2.20", // 2.300
781 "bond 16 20 4.500 0.800 ",
782 "bond 16 22 3.210 1.815 ",
783 "bond 16 36 3.800 1.346 ",
784 "bond 16 49 3.210 1.815 ",
785 "bond 16 50 3.210 1.815 ",
786 "bond 16 300 2.000 2.100 ",
787 "bond 17 20 5.000 0.800 ",
788 "bond 17 22 3.210 1.815 ",
789 "bond 17 36 3.800 1.346 ",
790 "bond 17 38 3.100 1.895 ",
791 "bond 17 49 3.210 1.815 ",
792 "bond 17 50 3.210 1.815 ",
793 "bond 18 22 3.210 1.815 ",
794 "bond 18 36 3.800 1.346 ",
795 "bond 18 38 3.100 1.890 ",
796 "bond 18 42 4.000 1.550 ",
797 "bond 18 49 3.210 1.815 ",
798 "bond 18 50 3.210 1.815 ",
799 "bond 18 53 7.000 1.430 ",
800 "bond 18 56 3.213 1.780", //
801 "bond 18 64 4.000 1.550 ",
802 "bond 18 66 4.000 1.550 ",
803 "bond 19 19 1.850 2.332 ",
804 "bond 19 22 3.500 1.866 ",
805 "bond 19 36 2.720 1.485 ",
806 "bond 19 40 3.000 1.981 ",
807 "bond 19 41 3.000 1.981 ",
808 "bond 19 49 2.970 1.870 ",
809 "bond 19 50 2.970 1.870 ",
810 "bond 19 51 2.970 1.830 ",
811 "bond 19 52 2.970 1.870 ",
812 "bond 19 56 2.970 1.880 ",
813 "bond 19 57 3.500 1.860 ",
814 "bond 20 25 4.500 0.800 ",
815 "bond 20 67 4.500 0.800 ",
816 "bond 20 34 2.000 0.800 ",
817 "bond 20 37 4.500 0.600 ",
818 "bond 20 38 2.000 0.800 ",
819 "bond 20 39 2.000 0.800 ",
820 "bond 20 42 4.500 0.600 ",
821 "bond 20 46 4.500 0.400 ",
822 "bond 20 48 4.500 0.600 ",
823 "bond 20 53 4.500 0.600 ",
824 "bond 20 66 4.500 0.600 ",
825 "bond 20 300 2.000 0.800 ",
826 "bond 21 53 4.600 0.940 ",
827 "bond 22 22 4.400 1.501 ",
828 "bond 22 25 2.910 1.860 ",
829 "bond 22 67 2.910 1.860 ",
830 "bond 22 29 4.600 1.480 ",
831 "bond 22 30 7.000 1.400 ",
832 "bond 22 36 4.600 1.086 ",
833 "bond 22 37 5.000 1.400 ",
834 "bond 22 41 5.000 1.480 ",
835 "bond 22 49 4.400 1.500 ",
836 "bond 22 50 4.400 1.500 ",
837 "bond 22 53 5.360 1.370 ",
838 "bond 22 51 4.400 1.470 ",
839 "bond 22 52 4.400 1.500 ",
840 "bond 22 56 4.400 1.505 ",
841 "bond 22 300 2.000 2.00", // 2.050
842 "bond 23 26 4.500 1.194 ",
843 "bond 23 27 2.000 1.130 ",
844 "bond 23 37 5.600 1.011 ",
845 "bond 23 41 5.600 0.970 ",
846 "bond 24 41 7.200 0.970 ",
847 "bond 24 46 7.200 0.950 ",
848 "bond 25 30 2.900 1.850 ",
849 "bond 25 36 3.330 1.437 ",
850 "bond 25 42 4.000 1.600 ",
851 "bond 25 56 2.910 1.860 ",
852 "bond 25 64 4.000 1.600 ",
853 "bond 25 66 4.000 1.600 ",
854 "bond 25 300 1.60 2.18", // 2.000 2.280
855 "bond 30 67 2.900 1.850 ",
856 "bond 36 67 3.330 1.437 ",
857 "bond 42 67 4.000 1.600 ",
858 "bond 56 67 2.910 1.860 ",
859 "bond 64 67 4.000 1.600 ",
860 "bond 66 67 4.000 1.600 ",
861 "bond 67 300 2.000 2.280 ",
862 "bond 26 36 4.500 1.050 ",
863 "bond 27 36 2.000 1.130 ",
864 "bond 27 41 4.000 1.590 ",
865 "bond 28 41 7.200 0.970 ",
866 "bond 29 29 5.000 1.340 ",
867 "bond 29 36 4.600 1.100 ",
868 "bond 29 42 5.000 1.410 ",
869 "bond 29 49 7.000 1.400 ",
870 "bond 29 50 7.000 1.400 ",
871 "bond 29 51 5.000 1.330 ",
872 "bond 30 36 4.400 1.100 ",
873 "bond 30 49 4.400 1.500 ",
874 "bond 30 50 4.400 1.500 ",
875 "bond 30 300 2.000 1.780 ",
876 "bond 31 36 2.720 1.550 ",
877 "bond 32 36 2.970 1.650 ",
878 "bond 34 34 2.800 2.330 ",
879 "bond 35 35 2.000 2.710 ",
880 "bond 36 37 5.600 1.010 ",
881 "bond 36 43 4.500 1.050 ",
882 "bond 36 44 1.000 1.598 ",
883 "bond 36 47 6.000 1.456 ",
884 "bond 36 48 4.400 1.100 ",
885 "bond 36 49 4.600 1.095 ",
886 "bond 36 50 4.600 1.095 ",
887 "bond 36 51 4.600 1.090 ",
888 "bond 36 52 4.600 1.100 ",
889 "bond 36 56 4.600 1.113 ",
890 "bond 36 58 1.000 1.587 ",
891 "bond 36 300 3.000 1.500 ",
892 "bond 37 37 10.000 1.254",
893 "bond 37 41 10.000 1.200 ",
894 "bond 37 42 10.000 1.200",
895 "bond 37 49 7.700 1.360 ",
896 "bond 37 50 7.700 1.360 ",
897 "bond 37 300 2.000 1.91", // 1.870
898 "bond 38 38 3.100 1.890 ",
899 "bond 40 40 7.500 1.400 ",
900 "bond 41 42 7.500 1.250",
901 "bond 41 44 1.000 1.980 ",
902 "bond 41 49 7.700 1.360 ",
903 "bond 41 50 7.700 1.360 ",
904 "bond 41 64 7.500 1.250",
905 "bond 41 66 7.500 1.220",
906 "bond 41 300 2.000 1.810 ",
907 "bond 42 47 4.000 1.600 ",
908 "bond 42 49 7.700 1.360 ",
909 "bond 42 50 7.700 1.360 ",
910 "bond 42 300 2.000 1.800 ",
911 "bond 45 300 2.000 1.681", // 1.600
912 "bond 46 48 10.500 1.210 ",
913 "bond 46 63 15.000 1.150 ",
914 "bond 46 300 2.000 1.769", // 1.700
915 "bond 48 49 4.400 1.500 ",
916 "bond 48 50 4.400 1.500 ",
917 "bond 48 300 2.000 1.900 ",
918 "bond 49 300 2.000 1.830 ",
919 "bond 56 56 4.400 1.523 ",
920 "bond 56 57 6.300 1.519 ",
921 "bond 2 57 9.600 1.337 ",
922 "bond 3 57 9.600 1.351 ",
923 "bond 57 57 7.800 1.338 ",
924 "bond 5 57 4.600 1.101 ",
925 "bond 6 57 6.000 1.355 ",
926 "bond 7 57 10.800 1.207 ",
927 "bond 8 57 5.100 1.330 ",
928 "bond 9 57 5.500 1.360 ",
929 "bond 11 57 5.750 1.350 ",
930 "bond 12 57 3.400 1.730 ",
931 "bond 13 57 2.300 1.880 ",
932 "bond 14 57 2.300 2.090 ",
933 "bond 15 57 4.000 1.765 ",
934 "bond 58 70 1.000 1.758 ",
935 "bond 58 74 1.000 2.210 ",
936 "bond 60 60 1.000 2.800 ",
937 "bond 300 300 2.000 2.530 ",
938 "bond 2 26 5.000 1.550 ",
939 "bond 4 26 5.000 1.547 ",
940 "bond 6 26 6.000 1.314 ",
941 "bond 6 27 6.000 1.380 ",
942 "bond 9 26 6.300 1.386 ",
943 "bond 12 26 3.200 1.783 ",
944 "bond 13 26 2.300 1.944 ",
945 "bond 14 26 2.200 2.139 ",
946 "bond 15 26 2.200 1.790 ",
947 "bond 23 55 6.100 1.015 ",
948 "bond 20 55 4.500 0.600 ",
949 "bond 15 45 2.094 1.4596", // brian roberts
950 "bond 8 45 2.094 1.000 ",
951 "bond 1 70 4.000 1.13", //jjg agostic H
952 "bond 22 70 4.000 1.13", //jjg agostic H
953 "bond 56 70 4.000 1.13", //jjg agostic H
954 "bond 70 300 1.000 1.9", //jjg agostic H
955 "bond 1 61 5.000 1.497 ",
956 "bond 2 61 9.600 1.337 ",
957 "bond 5 61 4.600 1.101", // H - carbene C
958 "bond 6 61 6.000 1.3550", // sp3 O - carbene C
959 "bond 9 61 5.500 1.360 ",
960 "bond 12 61 3.400 1.73 ",
961 "bond 15 61 4.000 1.765 ",
962 "bond 19 61 2.970 1.86 ",
963 "bond 32 61 2.970 2.11 ",
964 "bond 34 61 3.200 2.25 ",
965 "bond 37 61 0.300 1.27 ",
966 "bond 1 62 5. 1.497 ",
967 "bond 2 62 1.2 1.310 ",
968 "bond 4 62 5.6 1.200", // sp C - carbyne
969 "bond 9 62 6.0 1.33 ",
970 "bond 40 62 6.0 1.35 ",
971 "bond 6 10 2.0 1.1837", // sp3 O - sp N
972 "bond 7 12 1.0 1.35 ",
973 "bond 3 25 1. 1.8664 ",
974 "bond 15 25 2.0 1.996 ",
975 "bond 10 41 0.5 .09534 ",
976 "bond 12 42 1.5 1.288 ",
977 //most of those below have been changed above
978 "bond 32 300 2.0 2.538 ",
979 "bond 34 300 2.0 2.568 ",
980 "bond 38 300 2.0 2.33", // thion S - metal
981 "bond 40 300 2.0 1.99", // aromatic C - metal
982 "bond 56 300 2.0 2.04", // was 2.10
983 "bond 57 300 2.0 1.94", // 1.990
984 "bond 62 300 4.0 1.71", // carbyne C - metal
985 "bond 63 300 4.0 1.788", // terminal carbonyl - metal
986 "bond 64 300 4.0 1.64", // oxide - metal
987 "bond 65 300 6.0 1.65", // nitride - metal
988 "bond 6 55 6.0 1.65", // nitride - metal
989 "bond 46 65 12.0 1.19", // nitrosyl - metal
990 "bond 74 300 2.0 2.40", // bridging chlorine
991 // isonitrile nitrogen
992 "bond 1 68 4.845 1.4240 ",
993 "bond 4 68 15.749 1.1700 ",
994 "bond 3 68 5.500 1.400 ",
995 "bond 2 68 5.724 1.3850 ",
996 "bond 40 68 5.724 1.3850 ",
997 // user defined
998 "bond 1 100 6.0 1.65 ",
999 "bond 5 100 6.0 1.65 ",
1000 "bond 1 101 6.0 1.65 ",
1001 "bond 5 101 6.0 1.65 ",
1002 "bond 1 102 6.0 1.65 ",
1003 "bond 5 102 6.0 1.65 ",
1004 "bond 1 103 6.0 1.65 ",
1005 "bond 5 103 6.0 1.65 ",
1006 //
1007 // Bond dipole moment
1008 //
1009 "dipole 1 1 0.000",
1010 "dipole 1 2 0.300",
1011 "dipole 1 3 0.300",
1012 "dipole 1 4 1.150",
1013 "dipole 1 5 0.000",
1014 "dipole 1 6 0.85 keg changed 2.9",
1015 "dipole 1 8 0.040",
1016 "dipole 1 9 0.600",
1017 "dipole 1 11 1.820",
1018 "dipole 1 12 1.940",
1019 "dipole 1 13 1.790",
1020 "dipole 1 14 1.300",
1021 "dipole 1 15 0.850",
1022 "dipole 1 16 1.200",
1023 "dipole 1 17 1.200",
1024 "dipole 1 18 1.200",
1025 "dipole 1 19 -0.700",
1026 "dipole 1 22 0.150",
1027 "dipole 1 25 0.830",
1028 "dipole 1 67 0.830",
1029 "dipole 1 26 0.000",
1030 "dipole 1 27 -0.200",
1031 "dipole 1 29 0.000",
1032 "dipole 1 30 0.200",
1033 "dipole 1 31 -0.600",
1034 "dipole 1 32 -0.600",
1035 "dipole 1 34 0.000",
1036 "dipole 1 36 0.000",
1037 "dipole 1 37 0.600",
1038 "dipole 1 41 2.000",
1039 "dipole 1 42 -0.300",
1040 "dipole 1 43 0.000",
1041 "dipole 1 44 0.000 ",
1042 "dipole 1 46 0.000",
1043 "dipole 1 47 0.000",
1044 "dipole 1 48 0.300",
1045 "dipole 1 49 0.000",
1046 "dipole 1 50 0.000",
1047 "dipole 1 51 0.000",
1048 "dipole 1 52 0.000",
1049 "dipole 1 53 0.000",
1050 "dipole 1 56 0.000",
1051 "dipole 1 300 0.000",
1052 "dipole 2 2 0.000",
1053 "dipole 2 3 0.000",
1054 "dipole 2 4 0.200",
1055 "dipole 2 5 -0.200",
1056 "dipole 2 6 0.000",
1057 "dipole 2 7 0.000",
1058 "dipole 2 8 0.000",
1059 "dipole 2 9 0.000",
1060 "dipole 2 11 1.480",
1061 "dipole 2 12 1.580",
1062 "dipole 2 13 1.460",
1063 "dipole 2 14 1.400",
1064 "dipole 2 15 0.000",
1065 "dipole 2 16 1.000",
1066 "dipole 2 17 1.000",
1067 "dipole 2 18 1.000",
1068 "dipole 2 19 -0.650",
1069 "dipole 2 22 0.000",
1070 "dipole 2 25 1.040",
1071 "dipole 2 67 1.040",
1072 "dipole 2 27 -0.200",
1073 "dipole 2 29 0.000",
1074 "dipole 2 30 0.000",
1075 "dipole 2 31 -0.650",
1076 "dipole 2 32 -0.650",
1077 "dipole 2 34 0.000",
1078 "dipole 2 35 1.000", // Te
1079 "dipole 2 36 0.000",
1080 "dipole 2 37 1.400",
1081 "dipole 2 38 0.000",
1082 "dipole 2 40 0.000",
1083 "dipole 2 41 2.000",
1084 "dipole 2 42 -0.300",
1085 "dipole 2 44 0.000 ",
1086 "dipole 2 46 0.000",
1087 "dipole 2 47 1.100",
1088 "dipole 2 48 0.000",
1089 "dipole 2 49 0.000",
1090 "dipole 2 50 0.000",
1091 "dipole 2 51 0.000",
1092 "dipole 2 52 0.000",
1093 "dipole 2 53 0.000",
1094 "dipole 2 56 0.000",
1095 "dipole 2 300 0.000",
1096 "dipole 3 3 0.000",
1097 "dipole 3 4 0.000",
1098 "dipole 3 5 -0.400",
1099 "dipole 3 6 0.300",
1100 "dipole 3 7 2.300",
1101 "dipole 3 8 0.000",
1102 "dipole 3 9 -0.900",
1103 "dipole 3 11 1.480",
1104 "dipole 3 12 1.580",
1105 "dipole 3 13 1.560",
1106 "dipole 3 14 1.400",
1107 "dipole 3 15 0.000",
1108 "dipole 3 16 0.000",
1109 "dipole 3 17 0.000",
1110 "dipole 3 18 0.000",
1111 "dipole 3 19 0.000",
1112 "dipole 3 22 0.150",
1113 "dipole 3 27 -0.200",
1114 "dipole 3 29 -0.300",
1115 "dipole 3 30 -0.300",
1116 "dipole 3 35 0.000", // Te data
1117 "dipole 3 36 0.000",
1118 "dipole 3 37 1.800",
1119 "dipole 3 38 0.500",
1120 "dipole 3 40 0.000",
1121 "dipole 3 41 1.000",
1122 "dipole 3 42 -0.300",
1123 "dipole 3 46 0.300",
1124 "dipole 3 48 0.000",
1125 "dipole 3 49 0.000",
1126 "dipole 3 50 0.000",
1127 "dipole 3 51 0.000",
1128 "dipole 3 52 0.000",
1129 "dipole 3 53 0.000",
1130 "dipole 3 56 0.300",
1131 "dipole 3 64 2.300",
1132 "dipole 3 66 0.900",
1133 "dipole 3 300 0.000",
1134 "dipole 4 4 0.000",
1135 "dipole 4 5 -0.400",
1136 "dipole 4 6 0.000",
1137 "dipole 4 7 0.500",
1138 "dipole 4 8 0.000",
1139 "dipole 4 9 0.000",
1140 "dipole 4 10 3.350",
1141 "dipole 4 15 0.000",
1142 "dipole 4 16 0.000",
1143 "dipole 4 19 0.000",
1144 "dipole 4 22 -0.200",
1145 "dipole 4 29 -0.750",
1146 "dipole 4 30 0.000",
1147 "dipole 4 36 0.000",
1148 "dipole 4 37 4.000",
1149 "dipole 4 40 0.000",
1150 "dipole 4 41 1.000",
1151 "dipole 4 42 -0.300",
1152 "dipole 4 44 0.000 ",
1153 "dipole 4 46 0.000",
1154 "dipole 4 48 0.000",
1155 "dipole 4 49 0.000",
1156 "dipole 4 50 0.000",
1157 "dipole 4 51 0.000",
1158 "dipole 4 52 0.000",
1159 "dipole 4 53 0.000",
1160 "dipole 4 56 0.750",
1161 "dipole 4 66 0.500",
1162 "dipole 4 300 0.000",
1163 "dipole 5 9 1.310",
1164 "dipole 5 15 0.900",
1165 "dipole 5 16 0.000",
1166 "dipole 5 17 0.000",
1167 "dipole 5 18 0.000",
1168 "dipole 5 19 0.000",
1169 "dipole 5 22 0.000",
1170 "dipole 5 25 0.500",
1171 "dipole 5 67 0.500",
1172 "dipole 5 26 0.000",
1173 "dipole 5 27 -0.200",
1174 "dipole 5 29 0.000",
1175 "dipole 5 30 0.200",
1176 "dipole 5 31 0.000",
1177 "dipole 5 32 -0.600",
1178 "dipole 5 37 1.300",
1179 "dipole 5 43 0.000",
1180 "dipole 5 44 0.000 ",
1181 "dipole 5 47 0.000",
1182 "dipole 5 48 0.200",
1183 "dipole 5 49 0.000",
1184 "dipole 5 50 0.000",
1185 "dipole 5 51 0.000",
1186 "dipole 5 52 0.000",
1187 "dipole 5 56 0.000",
1188 "dipole 5 58 0.000 ",
1189 "dipole 5 300 0.000",
1190 "dipole 6 6 0.000",
1191 "dipole 6 8 0.000",
1192 "dipole 6 9 0.000",
1193 "dipole 6 17 -1.000",
1194 "dipole 6 18 -1.000",
1195 "dipole 6 19 -0.400",
1196 "dipole 6 20 0.400 ",
1197 "dipole 6 21 -1.300",
1198 "dipole 6 22 -0.920",
1199 "dipole 6 24 -1.000",
1200 "dipole 6 25 -1.000",
1201 "dipole 6 67 -1.000",
1202 "dipole 6 28 -1.000",
1203 "dipole 6 29 0.000",
1204 "dipole 6 30 0.000",
1205 "dipole 6 32 -0.400",
1206 "dipole 6 36 -1.000",
1207 "dipole 6 37 0.350",
1208 "dipole 6 44 0.000 ",
1209 "dipole 6 47 0.000 ",
1210 "dipole 6 49 0.000",
1211 "dipole 6 50 0.000 ",
1212 "dipole 6 51 0.000",
1213 "dipole 6 52 0.000",
1214 "dipole 6 53 0.000",
1215 "dipole 6 56 -0.850",
1216 "dipole 6 300 0.000",
1217 "dipole 7 7 0.000",
1218 "dipole 7 9 0.000",
1219 "dipole 7 17 -2.600",
1220 "dipole 7 18 -2.600",
1221 "dipole 7 20 0.150",
1222 "dipole 20 66 -0.150",
1223 "dipole 7 25 -2.000",
1224 "dipole 7 67 -2.000",
1225 "dipole 7 37 -1.000",
1226 "dipole 7 41 -2.000",
1227 "dipole 7 48 -2.300",
1228 "dipole 7 300 0.000",
1229 "dipole 8 8 0.000",
1230 "dipole 8 9 0.000",
1231 "dipole 8 11 0.000",
1232 "dipole 8 12 0.000",
1233 "dipole 8 18 0.000",
1234 "dipole 8 20 0.600",
1235 "dipole 8 22 0.000",
1236 "dipole 8 23 -0.760",
1237 "dipole 8 25 0.000",
1238 "dipole 8 67 0.000",
1239 "dipole 8 29 0.000",
1240 "dipole 8 36 -0.760",
1241 "dipole 8 44 0.000 ",
1242 "dipole 8 47 0.000",
1243 "dipole 8 49 0.000",
1244 "dipole 8 50 0.000",
1245 "dipole 8 51 0.000",
1246 "dipole 8 52 0.000",
1247 "dipole 8 53 0.000",
1248 "dipole 8 56 0.040",
1249 "dipole 8 300 0.000",
1250 "dipole 9 9 0.000",
1251 "dipole 9 17 0.000",
1252 "dipole 9 18 0.000",
1253 "dipole 9 20 0.600",
1254 "dipole 9 22 -1.000",
1255 "dipole 9 23 -0.700",
1256 "dipole 9 28 -1.100",
1257 "dipole 9 30 0.000",
1258 "dipole 9 36 -0.700",
1259 "dipole 9 37 -0.750",
1260 "dipole 9 41 -1.500",
1261 "dipole 9 42 -1.000",
1262 "dipole 9 49 0.000",
1263 "dipole 9 50 0.000",
1264 "dipole 9 51 0.000",
1265 "dipole 9 52 0.000",
1266 "dipole 9 53 0.000",
1267 "dipole 9 56 0.200",
1268 "dipole 9 300 0.000",
1269 "dipole 10 10 0.000",
1270 "dipole 10 20 0.300",
1271 "dipole 10 300 0.000",
1272 "dipole 11 18 -1.00",
1273 "dipole 11 19 -2.000",
1274 "dipole 11 22 -1.480",
1275 "dipole 11 26 0.000",
1276 "dipole 11 31 -2.000",
1277 "dipole 11 32 -2.000",
1278 "dipole 11 44 0.000 ",
1279 "dipole 11 47 0.000",
1280 "dipole 11 49 0.000",
1281 "dipole 11 50 0.000",
1282 "dipole 11 51 0.000",
1283 "dipole 11 52 0.000",
1284 "dipole 11 56 1.820",
1285 "dipole 11 300 0.000",
1286 "dipole 12 19 -1.940",
1287 "dipole 12 22 -1.580",
1288 "dipole 12 31 -1.940",
1289 "dipole 12 32 -3.500",
1290 "dipole 12 44 0.000 ",
1291 "dipole 12 47 0.000",
1292 "dipole 12 49 0.000",
1293 "dipole 12 50 0.000",
1294 "dipole 12 51 0.000",
1295 "dipole 12 52 0.000",
1296 "dipole 12 58 0.000 ",
1297 "dipole 12 300 0.000",
1298 "dipole 13 19 -1.790",
1299 "dipole 13 22 -1.560",
1300 "dipole 13 32 -1.790",
1301 "dipole 13 44 0.000 ",
1302 "dipole 13 49 0.000",
1303 "dipole 13 50 0.000",
1304 "dipole 13 51 0.000",
1305 "dipole 13 52 0.000",
1306 "dipole 13 300 0.000",
1307 "dipole 14 19 -1.300",
1308 "dipole 14 22 -1.400",
1309 "dipole 14 31 -1.300",
1310 "dipole 14 32 -1.300",
1311 "dipole 14 44 0.000 ",
1312 "dipole 14 49 0.000",
1313 "dipole 14 50 0.000",
1314 "dipole 14 51 0.000",
1315 "dipole 14 52 0.000",
1316 "dipole 14 300 0.000",
1317 "dipole 15 15 0.000",
1318 "dipole 15 17 0.000",
1319 "dipole 15 18 0.000",
1320 "dipole 15 19 -0.850",
1321 "dipole 15 20 0.600",
1322 "dipole 15 22 -1.000",
1323 "dipole 15 30 0.000",
1324 "dipole 15 31 -0.850",
1325 "dipole 15 32 -0.850",
1326 "dipole 15 34 0.000",
1327 "dipole 15 36 0.900",
1328 "dipole 15 37 0.000",
1329 "dipole 15 49 0.000",
1330 "dipole 15 50 0.000",
1331 "dipole 15 51 0.000",
1332 "dipole 15 52 0.000",
1333 "dipole 15 56 0.850",
1334 "dipole 15 300 0.000",
1335 "dipole 16 20 0.000",
1336 "dipole 16 22 -1.000",
1337 "dipole 16 36 0.000",
1338 "dipole 16 49 0.000",
1339 "dipole 16 50 0.000",
1340 "dipole 16 300 0.000",
1341 "dipole 17 20 0.000",
1342 "dipole 17 22 -1.000",
1343 "dipole 17 36 0.000",
1344 "dipole 17 38 0.000",
1345 "dipole 17 49 0.000",
1346 "dipole 17 50 0.000 ",
1347 "dipole 18 22 -1.000",
1348 "dipole 18 36 0.000",
1349 "dipole 18 38 0.000",
1350 "dipole 18 42 -2.000",
1351 "dipole 18 49 0.000",
1352 "dipole 18 50 0.000",
1353 "dipole 18 53 0.000",
1354 "dipole 18 64 0.000 ",
1355 "dipole 18 66 3.110 ",
1356 "dipole 19 19 0.000",
1357 "dipole 19 22 0.650",
1358 "dipole 19 36 0.000",
1359 "dipole 19 49 0.000",
1360 "dipole 19 50 0.000",
1361 "dipole 19 51 0.000",
1362 "dipole 19 52 0.000",
1363 "dipole 19 56 -0.600",
1364 "dipole 20 25 0.000",
1365 "dipole 20 67 0.000",
1366 "dipole 20 34 -0.600",
1367 "dipole 20 37 -0.600",
1368 "dipole 20 38 -0.500",
1369 "dipole 20 39 0.000",
1370 "dipole 20 42 -0.150",
1371 "dipole 20 46 -0.60",
1372 "dipole 20 48 -1.500",
1373 "dipole 20 53 -0.900",
1374 "dipole 20 300 0.000",
1375 "dipole 21 53 1.150",
1376 "dipole 22 22 0.000",
1377 "dipole 22 25 0.830",
1378 "dipole 22 67 0.830",
1379 "dipole 22 29 0.000",
1380 "dipole 22 30 0.000",
1381 "dipole 22 36 0.000",
1382 "dipole 22 37 0.350",
1383 "dipole 22 41 2.000",
1384 "dipole 22 49 0.000",
1385 "dipole 22 50 0.000",
1386 "dipole 22 53 0.000",
1387 "dipole 22 51 0.000",
1388 "dipole 22 52 0.000",
1389 "dipole 22 56 0.150",
1390 "dipole 22 300 0.000",
1391 "dipole 23 37 0.000",
1392 "dipole 23 41 2.000",
1393 "dipole 24 41 1.000",
1394 "dipole 24 46 1.800",
1395 "dipole 25 30 0.000",
1396 "dipole 25 36 0.500",
1397 "dipole 25 42 2.000",
1398 "dipole 25 56 0.830",
1399 "dipole 25 64 0.830",
1400 "dipole 25 66 5.500",
1401 "dipole 25 300 0.000",
1402 "dipole 30 67 0.000",
1403 "dipole 36 67 0.500",
1404 "dipole 42 67 -2.000",
1405 "dipole 56 67 0.830",
1406 "dipole 64 67 0.830",
1407 "dipole 66 67 -5.500",
1408 "dipole 67 300 0.000",
1409 "dipole 26 36 0.000",
1410 "dipole 27 36 -0.200",
1411 "dipole 27 41 3.000 ",
1412 "dipole 28 41 1.000",
1413 "dipole 29 29 0.000",
1414 "dipole 29 36 0.200",
1415 "dipole 29 42 0.440",
1416 "dipole 29 49 0.000",
1417 "dipole 29 50 0.000",
1418 "dipole 29 51 0.000",
1419 "dipole 30 36 0.200",
1420 "dipole 30 49 0.000",
1421 "dipole 30 50 0.000",
1422 "dipole 30 300 0.000",
1423 "dipole 31 36 0.000",
1424 "dipole 32 36 -0.600",
1425 "dipole 34 34 0.000",
1426 "dipole 35 35 0.000",
1427 "dipole 36 37 1.300",
1428 "dipole 36 43 0.000",
1429 "dipole 36 44 0.000 ",
1430 "dipole 36 47 0.000",
1431 "dipole 36 48 0.200",
1432 "dipole 36 49 0.000",
1433 "dipole 36 50 0.000",
1434 "dipole 36 51 0.000",
1435 "dipole 36 52 0.000",
1436 "dipole 36 56 0.000",
1437 "dipole 36 58 0.000 ",
1438 "dipole 36 300 0.000",
1439 "dipole 37 37 0.000",
1440 "dipole 37 41 -1.500",
1441 "dipole 37 42 -1.000",
1442 "dipole 37 49 0.000",
1443 "dipole 37 50 0.000",
1444 "dipole 37 300 0.000",
1445 "dipole 38 38 0.000",
1446 "dipole 40 40 0.000",
1447 "dipole 41 42 2.300",
1448 "dipole 41 44 0.000 ",
1449 "dipole 41 49 0.000",
1450 "dipole 41 50 0.000",
1451 "dipole 41 64 2.300",
1452 "dipole 41 66 3.000",
1453 "dipole 41 300 0.000",
1454 "dipole 42 47 0.000",
1455 "dipole 42 49 0.000",
1456 "dipole 42 50 0.000",
1457 "dipole 42 300 0.000",
1458 "dipole 45 300 0.000",
1459 "dipole 46 48 0.000",
1460 "dipole 46 300 0.000",
1461 "dipole 48 49 0.000",
1462 "dipole 48 50 0.000",
1463 "dipole 48 300 0.000",
1464 "dipole 49 300 0.000",
1465 "dipole 56 56 0.000",
1466 "dipole 5 57 -0.200",
1467 "dipole 6 57 0.000",
1468 "dipole 7 57 0.000",
1469 "dipole 8 57 0.000",
1470 "dipole 9 57 0.000",
1471 "dipole 11 57 1.480",
1472 "dipole 12 57 1.580",
1473 "dipole 13 57 1.460",
1474 "dipole 14 57 1.400",
1475 "dipole 15 57 0.000",
1476 "dipole 58 70 0.000 ",
1477 "dipole 58 74 0.000 ",
1478 "dipole 60 60 0.000",
1479 "dipole 300 300 0.000",
1480 "dipole 1 61 0.3 ",
1481 "dipole 5 61 -.2 ",
1482 //
1483 // BENDING PARAMETERS
1484 // ANGLE KS TYPE-1 TYPE-2 TYPE-3
1485 // (-CR2 ) (-CRH-) (-CH2 )
1486 //
1487 "angle 1 1 1 0.450 109.470 109.510 109.500",
1488 "angle 1 1 2 0.450 109.470 109.510 109.500",
1489 "angle 1 1 4 0.450 109.470 109.510 109.500",
1490 "angle 1 1 5 0.360 109.390 109.410 110.000",
1491 "angle 2 1 2 0.450 109.470 109.510 109.500",
1492 "angle 2 1 4 0.470 109.470 110.510 110.200",
1493 "angle 2 1 5 0.360 109.390 109.410 110.000",
1494 "angle 2 56 5 0.360 109.390 109.410 110.000",
1495 "angle 4 1 4 0.470 109.470 110.510 110.200",
1496 "angle 4 1 5 0.360 109.390 109.410 110.000",
1497 "angle 5 1 5 0.320 109.400 109.000 109.470",
1498 "angle 1 2 1 0.450 117.200 0.000 0.000",
1499 "angle 1 2 2 0.550 121.400 122.000 120.000",
1500 "angle 2 2 56 0.340 121.400 122.000 120.000",
1501 "angle 1 2 4 0.470 116.600 0.000 0.000",
1502 "angle 1 2 5 0.360 118.200 0.000 0.000",
1503 "angle 5 2 56 0.360 118.200 0.000 0.000",
1504 "angle 2 2 2 0.430 120.000 0.000 0.000",
1505 "angle 2 2 57 0.430 120.000 0.000 0.000",
1506 "angle 2 2 5 0.360 120.000 120.500 0.000",
1507 "angle 5 2 57 0.360 120.000 120.500 0.000",
1508 "angle 4 2 5 0.300 119.500 0.000 0.000",
1509 "angle 5 2 5 0.320 119.000 0.000 0.000",
1510 "angle 1 4 4 0.150 180.000 0.000 0.000",
1511 "angle 2 4 4 0.160 180.000 0.000 0.000",
1512 "angle 4 4 5 0.120 180.000 0.000 0.000",
1513 "angle 1 1 3 0.450 107.800 109.900 110.000",
1514 "angle 2 1 3 0.470 109.470 110.510 110.200",
1515 "angle 3 1 3 0.470 109.470 110.510 110.200",
1516 "angle 3 1 5 0.370 107.900 108.800 109.470",
1517 "angle 1 2 3 0.380 120.000 0.000 0.000",
1518 "angle 2 2 3 0.600 117.600 0.000 0.000",
1519 "angle 3 2 5 0.240 120.000 0.000 0.000",
1520 "angle 1 3 1 0.400 116.600 0.000 0.000",
1521 "angle 1 3 2 0.400 115.000 0.000 0.000",
1522 "angle 1 3 5 0.370 116.400 0.000 0.000",
1523 "angle 1 3 7 0.460 122.500 0.000 0.000",
1524 "angle 2 3 2 0.600 115.000 0.000 0.000",
1525 "angle 2 3 5 0.400 112.000 0.000 0.000",
1526 "angle 2 3 7 0.500 124.500 0.000 0.000",
1527 "angle 5 3 7 0.370 120.300 0.000 0.000",
1528 "angle 1 1 6 0.700 107.500 107.700 107.400",
1529 "angle 2 1 6 0.700 109.500 0.000 0.000",
1530 "angle 3 1 6 0.700 109.500 0.000 0.000",
1531 "angle 5 1 6 0.540 106.700 106.700 106.700",
1532 "angle 1 2 6 0.500 120.000 0.000 0.000",
1533 "angle 2 2 6 0.700 124.300 0.000 0.000",
1534 "angle 5 2 6 0.540 116.400 0.000 0.000",
1535 "angle 6 1 6 0.560 108.500 0.000 0.000",
1536 "angle 1 6 1 0.770 106.800 0.000 0.000",
1537 "angle 1 6 2 0.770 118.000 0.000 0.000",
1538 "angle 1 6 6 0.620 104.000 0.000 0.000",
1539 "angle 1 6 20 0.100 105.160 0.000 0.000",
1540 "angle 1 6 21 0.350 106.900 0.000 0.000",
1541 "angle 2 6 20 0.100 120.000 0.000 0.000",
1542 "angle 2 6 28 0.350 108.000 0.000 0.000",
1543 "angle 6 6 20 0.350 103.260 0.000 0.000",
1544 "angle 6 6 21 0.350 92.500 0.000 0.000",
1545 "angle 20 6 20 0.240 131.000 0.000 0.000",
1546 "angle 20 6 21 0.240 101.010 0.000 0.000",
1547 "angle 20 6 28 0.240 120.000 0.000 0.000",
1548 "angle 1 3 6 0.650 107.100 0.000 0.000",
1549 "angle 5 3 6 0.650 105.900 0.000 0.000",
1550 "angle 6 3 7 0.800 122.000 0.000 0.000",
1551 "angle 1 6 3 0.600 116.000 0.000 0.000",
1552 "angle 3 6 20 0.200 120.000 0.000 0.000",
1553 "angle 3 6 24 0.300 120.000 0.000 0.000",
1554 "angle 20 6 24 0.240 120.000 0.000 0.000",
1555 "angle 1 1 8 0.570 109.470 108.800 109.500",
1556 "angle 2 1 8 1.045 110.740 0.000 0.000",
1557 "angle 3 1 8 1.045 110.740 0.000 0.000",
1558 "angle 5 1 8 0.500 108.800 0.000 0.000",
1559 "angle 8 1 8 1.045 110.740 0.000 0.000",
1560 "angle 1 4 10 0.400 180.000 0.000 0.000",
1561 "angle 1 8 1 0.630 107.700 0.000 0.000",
1562 "angle 1 8 20 0.500 109.200 0.000 0.000",
1563 "angle 1 8 23 0.500 109.470 0.000 0.000",
1564 "angle 20 8 20 0.587 106.820 0.000 0.000",
1565 "angle 20 8 23 0.500 108.000 0.000 0.000",
1566 "angle 23 8 23 0.500 104.500 0.000 0.000",
1567 "angle 1 1 11 0.650 109.500 0.000 0.000",
1568 "angle 1 1 12 0.560 108.200 0.000 0.000",
1569 "angle 1 1 13 0.630 108.200 0.000 0.000",
1570 "angle 1 1 14 0.490 108.900 0.000 0.000",
1571 "angle 2 1 11 0.650 109.000 0.000 0.000",
1572 "angle 2 1 12 0.560 109.500 0.000 0.000",
1573 "angle 3 1 11 0.650 109.200 0.000 0.000",
1574 "angle 3 1 12 0.560 109.800 0.000 0.000",
1575 "angle 3 1 13 0.630 109.100 0.000 0.000",
1576 "angle 3 1 14 0.490 108.900 0.000 0.000",
1577 "angle 5 1 11 0.490 109.500 0.000 0.000",
1578 "angle 5 1 12 0.530 106.900 0.000 0.000",
1579 "angle 5 1 13 0.440 106.500 0.000 0.000",
1580 "angle 5 1 14 0.540 106.400 0.000 0.000",
1581 "angle 11 1 11 1.070 109.100 0.000 0.000",
1582 "angle 11 1 12 1.075 110.400 0.000 0.000",
1583 "angle 11 1 13 1.024 109.400 0.000 0.000",
1584 "angle 12 1 12 1.080 111.700 0.000 0.000",
1585 "angle 12 1 13 1.030 110.700 0.000 0.000",
1586 "angle 13 1 13 0.980 109.700 0.000 0.000",
1587 "angle 6 1 12 0.560 108.500 0.000 0.000",
1588 "angle 1 1 15 0.550 109.000 107.000 106.500",
1589 "angle 2 1 15 0.420 107.800 107.800 109.500",
1590 "angle 3 1 15 0.420 107.800 0.000 0.000",
1591 "angle 5 1 15 0.360 112.000 112.000 109.300",
1592 "angle 15 1 15 0.420 116.200 0.000 0.000",
1593 "angle 1 15 1 0.720 96.300 0.000 0.000",
1594 "angle 1 15 5 0.480 96.000 0.000 0.000",
1595 "angle 1 15 15 1.168 102.900 0.000 0.000",
1596 "angle 1 15 21 0.720 97.700 0.000 0.000",
1597 "angle 5 15 15 0.400 91.200 0.000 0.000",
1598 "angle 1 15 2 0.600 94.000 0.000 0.000",
1599 "angle 1 15 3 0.450 94.000 0.000 0.000",
1600 "angle 2 15 2 0.680 98.500 0.000 0.000",
1601 "angle 2 15 3 0.200 98.000 0.000 0.000",
1602 "angle 1 1 16 0.420 107.800 0.000 0.000",
1603 "angle 2 1 16 0.420 107.800 0.000 0.000",
1604 "angle 3 1 16 0.420 107.800 0.000 0.000",
1605 "angle 5 1 16 0.300 108.200 0.000 0.000",
1606 "angle 1 16 1 0.500 94.300 0.000 0.000",
1607 "angle 1 16 5 0.400 94.000 0.000 0.000",
1608 "angle 2 15 5 0.400 94.000 0.000 0.000",
1609 "angle 2 15 9 0.200 105.000 0.000 0.000",
1610 "angle 2 15 15 1.500 102.000 0.000 0.000",
1611 "angle 3 15 3 0.450 100.000 0.000 0.000",
1612 "angle 3 15 9 0.450 110.000 0.000 0.000",
1613 "angle 3 15 15 0.450 102.900 0.000 0.000",
1614 "angle 9 15 9 0.450 110.000 0.000 0.000",
1615 "angle 15 15 15 1.168 103.000 0.000 0.000",
1616 "angle 1 17 1 0.450 93.000 0.000 0.000",
1617 "angle 1 17 2 0.450 96.000 0.000 0.000",
1618 "angle 1 17 3 0.450 96.000 0.000 0.000",
1619 "angle 1 18 1 0.450 103.300 0.000 0.000",
1620 "angle 1 18 2 0.450 112.600 0.000 0.000",
1621 "angle 1 18 3 0.450 112.600 0.000 0.000",
1622 "angle 1 18 6 0.450 109.000 0.000 0.000",
1623 "angle 1 18 7 0.450 108.000 0.000 0.000",
1624 "angle 2 18 6 0.450 109.000 0.000 0.000",
1625 "angle 2 18 7 0.450 109.470 0.000 0.000",
1626 "angle 2 18 9 0.450 107.100 0.000 0.000",
1627 "angle 3 18 7 0.450 108.000 0.000 0.000",
1628 "angle 6 18 6 0.450 117.000 0.000 0.000",
1629 "angle 6 18 7 0.450 117.000 0.000 0.000",
1630 "angle 7 18 7 0.450 117.000 0.000 0.000",
1631 "angle 7 18 9 0.450 108.100 0.000 0.000",
1632 "angle 1 1 19 0.400 108.800 0.000 0.000",
1633 "angle 2 1 19 0.500 109.500 110.500 110.500",
1634 "angle 5 1 19 0.320 109.500 110.800 107.000",
1635 "angle 19 1 19 0.400 115.000 115.000 112.700",
1636 "angle 2 2 19 0.400 122.500 120.500 120.500",
1637 "angle 5 2 19 0.400 120.000 0.000 0.000",
1638 "angle 1 19 1 0.480 110.800 110.400 108.500",
1639 "angle 1 19 2 0.400 110.200 0.000 0.000",
1640 "angle 1 19 5 0.460 109.300 107.000 110.200",
1641 "angle 2 19 5 0.240 108.500 0.000 0.000",
1642 "angle 5 19 5 0.380 105.000 108.700 0.000",
1643 "angle 1 1 22 0.450 112.400 112.400 112.400",
1644 "angle 5 1 22 0.360 109.410 109.410 109.410",
1645 "angle 22 1 22 0.450 109.000 109.000 112.000",
1646 "angle 1 22 1 0.450 120.000 0.000 0.000",
1647 "angle 1 22 5 0.360 123.500 0.000 0.000",
1648 "angle 1 22 22 0.600 118.200 0.000 0.000",
1649 "angle 5 22 5 0.320 120.600 0.000 0.000",
1650 "angle 5 22 22 0.360 124.500 119.700 0.000",
1651 "angle 22 22 22 0.450 123.000 126.700 0.000",
1652 "angle 5 22 6 0.400 120.000 0.000 0.000",
1653 "angle 1 22 6 0.560 115.000 0.000 0.000",
1654 "angle 20 6 22 0.400 110.000 0.000 0.000",
1655 "angle 8 2 9 0.550 121.000 0.000 0.000",
1656 "angle 5 2 8 0.360 118.200 0.000 0.000",
1657 "angle 5 2 9 0.360 120.000 0.000 0.000",
1658 "angle 2 8 2 0.450 109.000 0.000 0.000",
1659 "angle 2 8 23 0.360 120.000 0.000 0.000",
1660 "angle 2 2 8 0.550 121.400 0.000 0.000",
1661 "angle 2 2 9 0.430 120.000 0.000 0.000",
1662 "angle 2 9 2 0.430 120.000 0.000 0.000",
1663 "angle 1 3 9 1.400 116.600 0.000 0.000",
1664 "angle 7 3 8 1.250 122.900 0.000 0.000",
1665 "angle 1 9 1 0.630 120.000 0.000 0.000",
1666 "angle 23 9 23 0.450 118.000 0.000 0.000",
1667 "angle 5 3 9 0.400 116.000 0.000 0.000",
1668 "angle 2 2 9 1.250 122.900 0.000 0.000",
1669 "angle 1 2 9 1.400 116.600 0.000 0.000",
1670 "angle 8 1 9 1.050 109.000 0.000 0.000",
1671 "angle 1 9 3 0.600 120.000 0.000 0.000",
1672 "angle 1 9 23 0.600 120.000 0.000 0.000",
1673 "angle 7 3 9 0.450 122.000 0.000 0.000",
1674 "angle 5 1 9 0.500 109.000 0.000 0.000",
1675 "angle 1 9 2 0.600 120.000 0.000 0.000",
1676 "angle 2 3 6 0.500 113.000 0.000 0.000",
1677 "angle 2 6 2 0.500 105.000 0.000 0.000",
1678 "angle 1 15 20 0.350 105.160 0.000 0.000",
1679 "angle 20 15 20 0.240 131.000 0.000 0.000",
1680 "angle 1 19 19 0.750 110.000 0.000 0.000",
1681 "angle 5 19 19 0.378 111.000 0.000 0.000",
1682 "angle 19 19 19 0.350 111.300 110.800 110.000",
1683 "angle 11 22 11 0.450 112.200 0.000 0.000",
1684 "angle 2 2 22 0.550 121.000 0.000 0.000",
1685 "angle 5 2 22 0.360 118.200 0.000 0.000",
1686 "angle 2 22 2 0.450 122.500 0.000 0.000",
1687 "angle 2 22 5 0.360 123.500 0.000 0.000",
1688 "angle 2 22 22 0.350 118.200 0.000 0.000",
1689 "angle 7 3 22 0.460 122.500 0.000 0.000",
1690 "angle 3 22 5 0.360 123.500 123.500 123.500",
1691 "angle 22 6 22 0.360 110.000 0.000 0.000",
1692 "angle 22 8 22 0.360 110.000 0.000 0.000",
1693 "angle 5 67 5 0.440 120.000 0.000 0.000",
1694 "angle 1 67 5 0.490 120.000 0.000 0.000",
1695 "angle 5 1 67 0.350 111.000 0.000 0.000",
1696 "angle 1 67 1 0.580 120.000 0.000 0.000",
1697 "angle 1 1 67 0.400 111.500 0.000 0.000",
1698 "angle 2 67 2 0.480 120.000 0.000 0.000",
1699 "angle 1 67 2 0.480 120.000 0.000 0.000",
1700 "angle 2 2 67 0.380 120.000 0.000 0.000",
1701 "angle 5 25 5 0.440 93.400 0.000 0.000",
1702 "angle 1 25 5 0.490 95.000 0.000 0.000",
1703 "angle 5 1 25 0.350 111.000 0.000 0.000",
1704 "angle 1 25 1 0.580 95.800 0.000 0.000",
1705 "angle 1 1 25 0.400 111.500 0.000 0.000",
1706 "angle 2 25 2 0.480 93.200 0.000 0.000",
1707 "angle 1 25 2 0.480 92.500 0.000 0.000",
1708 "angle 2 2 25 0.380 120.000 0.000 0.000",
1709 "angle 1 29 1 0.440 120.000 0.000 0.000",
1710 "angle 1 29 5 0.360 120.000 0.000 0.000",
1711 "angle 5 29 5 0.360 120.000 0.000 0.000",
1712 "angle 11 1 15 0.750 112.000 0.000 0.000",
1713 "angle 14 1 14 0.750 113.000 0.000 0.000",
1714 "angle 15 1 17 0.720 113.700 0.000 0.000",
1715 "angle 17 1 17 0.750 113.700 0.000 0.000",
1716 "angle 11 2 11 0.450 109.100 0.000 0.000",
1717 "angle 5 2 11 0.450 120.000 0.000 0.000",
1718 "angle 8 3 17 0.750 112.000 0.000 0.000",
1719 "angle 1 2 11 0.450 115.800 0.000 0.000",
1720 "angle 1 2 12 0.450 114.000 0.000 0.000",
1721 "angle 2 2 17 0.450 116.000 0.000 0.000",
1722 "angle 2 3 17 0.450 109.500 0.000 0.000",
1723 "angle 1 8 25 0.800 121.000 0.000 0.000",
1724 "angle 22 8 25 0.800 121.000 0.000 0.000",
1725 "angle 1 25 6 0.800 106.000 0.000 0.000",
1726 "angle 1 25 7 0.800 112.300 0.000 0.000",
1727 "angle 1 25 8 0.800 106.000 0.000 0.000",
1728 "angle 6 25 7 0.800 111.000 0.000 0.000",
1729 "angle 6 25 8 0.800 111.000 0.000 0.000",
1730 "angle 7 25 8 0.800 113.500 0.000 0.000",
1731 "angle 1 8 67 0.800 121.000 0.000 0.000",
1732 "angle 22 8 67 0.800 121.000 0.000 0.000",
1733 "angle 1 67 6 0.800 106.000 0.000 0.000",
1734 "angle 1 67 7 0.800 112.300 0.000 0.000",
1735 "angle 1 67 8 0.800 106.000 0.000 0.000",
1736 "angle 6 67 7 0.800 111.000 0.000 0.000",
1737 "angle 6 67 8 0.800 111.000 0.000 0.000",
1738 "angle 7 67 8 0.800 113.500 0.000 0.000",
1739 "angle 1 3 22 0.400 116.000 0.000 0.000",
1740 "angle 3 22 22 0.400 118.000 0.000 0.000",
1741 "angle 1 22 2 0.400 115.000 0.000 0.000",
1742 "angle 4 46 20 0.400 180.000 0.000 0.000",
1743 "angle 7 48 300 0.400 150.000 0.000 0.000",
1744 "angle 20 48 300 0.400 60.000 0.000 0.000",
1745 "angle 300 3 300 0.300 70.000 0.000 0.000",
1746 "angle 7 3 300 0.300 145.000 0.000 0.000",
1747 "angle 300 45 300 0.000 180.000 0.000 0.000",
1748 "angle 300 12 300 0.200 85.000 0.000 0.000",
1749 "angle 7 41 300 0.100 180.000 0.000 0.000",
1750 "angle 37 41 300 0.100 180.000 0.000 0.000",
1751 "angle 41 41 300 0.100 180.000 0.000 0.000",
1752 "angle 15 1 34 0.450 116.200 0.000 0.000",
1753 "angle 2 17 2 0.450 99.700 0.000 0.000",
1754 "angle 2 17 7 0.450 107.600 0.000 0.000",
1755 "angle 3 2 17 0.450 125.400 0.000 0.000",
1756 "angle 3 1 34 0.550 105.000 0.000 0.000",
1757 "angle 1 1 34 0.750 104.500 0.000 0.000",
1758 "angle 5 1 34 0.360 112.000 0.000 0.000",
1759 "angle 1 15 34 1.168 102.900 0.000 0.000",
1760 "angle 1 34 34 1.168 101.000 0.000 0.000",
1761 "angle 2 34 34 1.168 101.000 0.000 0.000",
1762 "angle 1 34 1 0.850 96.500 0.000 0.000",
1763 "angle 1 34 2 0.850 94.500 0.000 0.000",
1764 "angle 2 34 2 0.850 103.200 0.000 0.000",
1765 "angle 5 34 8 0.550 92.360 0.000 0.000",
1766 "angle 15 34 15 0.720 108.500 0.000 0.000",
1767 "angle 2 4 2 0.300 180.000 0.000 0.000",
1768 "angle 2 4 7 0.300 180.000 0.000 0.000",
1769 "angle 19 6 19 0.150 146.000 0.000 0.000",
1770 "angle 4 4 36 0.120 180.000 0.000 0.000",
1771 "angle 20 46 300 0.100 105.000 0.000 0.000",
1772 "angle 18 8 20 0.200 97.000 0.000 0.000",
1773 "angle 6 3 38 0.800 123.600 0.000 0.000",
1774 "angle 1 3 38 0.460 127.600 0.000 0.000",
1775 "angle 21 6 21 0.500 104.500 0.000 0.000",
1776 "angle 1 41 66 0.450 117.000 0.000 0.000",
1777 "angle 7 41 42 0.300 120.000 0.000 0.000",
1778 "angle 66 41 66 0.600 128.500 0.000 0.000",
1779 "angle 4 41 42 0.300 180.000 0.000 0.000",
1780 "angle 5 1 41 0.450 105.000 0.000 0.000",
1781 "angle 20 7 41 0.300 120.000 0.000 0.000",
1782 "angle 20 42 41 0.300 120.000 0.000 0.000",
1783 "angle 60 60 60 0.050 80.000 0.000 0.000",
1784 "angle 5 2 12 0.450 112.600 0.000 0.000",
1785 "angle 5 2 13 0.460 112.100 0.000 0.000",
1786 "angle 20 37 37 0.200 125.000 0.000 0.000",
1787 "angle 5 56 56 0.360 109.390 109.410 110.000",
1788 "angle 5 56 5 0.320 109.400 109.000 109.470",
1789 "angle 1 1 37 0.500 110.740 0.000 0.000",
1790 "angle 1 2 37 0.550 115.100 121.300 0.000",
1791 "angle 2 37 23 0.550 110.000 0.000 0.000",
1792 "angle 5 2 37 0.660 119.500 121.500 122.000",
1793 "angle 1 37 2 0.550 111.000 0.000 0.000",
1794 "angle 2 37 20 0.550 122.500 0.000 0.000",
1795 "angle 2 2 37 0.690 120.400 0.000 0.000",
1796 "angle 2 37 2 0.570 115.000 0.000 0.000",
1797 "angle 23 37 37 0.800 106.400 0.000 0.000",
1798 "angle 2 35 35 0.200 98.000 0.000 0.000",
1799 "angle 3 35 35 0.200 94.000 0.000 0.000",
1800 // Alum
1801 "angle 1 44 1 0.4 120.0 0.000 0.000",
1802 "angle 1 44 2 0.4 120.0 0.000 0.000",
1803 "angle 1 44 4 0.4 120.0 0.000 0.000",
1804 "angle 2 44 5 0.4 120.0 0.000 0.000",
1805 "angle 11 44 11 0.4 120.0 0.000 0.000",
1806 "angle 12 44 12 0.4 120.0 0.000 0.000",
1807 "angle 13 44 13 0.4 120.0 0.000 0.000",
1808 "angle 14 44 14 0.4 120.0 0.000 0.000",
1809 // Tin
1810 "angle 1 32 12 0.4 98.0 0.000 0.000",
1811 // Aluminum tetracoordinate
1812 "angle 5 58 5 0.4 128.5 0.000 0.000",
1813 "angle 5 58 70 0.4 109.0 0.000 0.000",
1814 "angle 70 58 70 0.4 82.0 0.000 0.000",
1815 "angle 58 70 58 0.4 99.0 0.000 0.000",
1816 //
1817 "angle 2 57 57 0.430 120.000 0.000 0.000",
1818 "angle 5 57 57 0.360 118.200 0.000 0.000",
1819 "angle 2 57 56 0.130 120.000 0.000 0.000",
1820 "angle 56 57 5 0.360 118.200 0.000 0.000",
1821 "angle 56 57 57 0.340 121.400 122.000 120.000",
1822 "angle 5 57 56 0.360 118.200 0.000 0.000",
1823 "angle 12 58 12 0.4 128.5 0.000 0.000",
1824 "angle 12 58 74 0.4 109.0 0.000 0.000",
1825 "angle 74 58 74 0.4 82.0 0.000 0.000",
1826 "angle 58 74 58 0.4 99.0 0.000 0.000",
1827 "angle 23 8 26 0.4 120.0 0.000 0.000",
1828 "angle 1 8 26 0.4 120.0 0.000 0.000",
1829 //
1830 "angle 1 15 45 0.752 94.78 0.0000 0.000",
1831 "angle 15 45 49 0.197 179.89 0.0000 0.000",
1832 "angle 7 12 7 1. 109. 0", //metals
1833 "angle 7 12 42 1. 109. 0 ",
1834 "angle 2 37 300 .5 120. 0 ",
1835 "angle 2 38 300 .5 120. 0 ",
1836 "angle 3 38 300 .5 85. 0 ",
1837 "angle 20 46 62 .4 180. 0 ",
1838 "angle 20 46 63 .4 180. 0 ",
1839 "angle 46 63 300 .50 180. 0 ",
1840 //
1841 //
1842 // 4 MEMBERED RING
1843 //
1844 "angle4 56 56 56 0.340 109.470 109.510 109.500",
1845 "angle4 2 56 56 0.360 109.470 109.510 109.500",
1846 "angle4 3 56 56 0.340 105.800 107.900 109.000",
1847 "angle4 6 56 56 0.530 107.400 0.000 0.000",
1848 "angle4 8 56 56 0.320 108.800 0.000 0.000",
1849 "angle4 15 56 56 0.500 106.500 106.500 105.800",
1850 "angle4 22 56 56 0.340 112.000 112.300 112.300",
1851 "angle4 57 56 57 0.340 109.470 109.510 109.500",
1852 "angle4 56 2 56 0.220 117.200 0.000 0.000",
1853 "angle4 57 57 57 0.340 120.000 0.000 0.000",
1854 "angle4 56 3 56 0.300 116.600 0.000 0.000",
1855 "angle4 6 3 56 0.480 90.000 0.000 0.000",
1856 "angle4 56 6 56 0.580 106.800 0.000 0.000",
1857 "angle4 3 6 56 0.450 90.000 0.000 0.000",
1858 "angle4 56 6 20 0.100 105.160 0.000 0.000",
1859 "angle4 56 8 56 0.470 107.700 0.000 0.000",
1860 "angle4 56 15 56 0.650 96.500 0.000 0.000",
1861 "angle4 19 56 56 0.300 94.500 0.000 0.000",
1862 "angle4 56 19 56 0.450 90.500 0.000 110.900",
1863 "angle4 22 22 56 0.340 119.000 119.300 0.000",
1864 "angle4 22 22 22 0.340 112.500 103.000 0.000",
1865 "angle4 9 3 56 0.480 116.600 0.000 0.000",
1866 "angle4 9 57 56 0.340 120.000 0.000 0.000",
1867 "angle4 6 57 56 0.340 120.000 0.000 0.000",
1868 "angle4 2 57 6 0.340 120.000 0.000 0.000",
1869 "angle4 9 57 57 0.340 120.000 0.000 0.000",
1870 "angle4 3 6 56 0.450 90.000 0.000 0.000",
1871 "angle4 3 9 56 0.400 120.000 0.000 0.000",
1872 "angle4 56 6 57 0.450 120.000 0.000 0.000",
1873 "angle4 56 9 57 0.400 120.000 0.000 0.000",
1874 "angle4 56 57 57 0.340 121.400 122.000 120.000",
1875 "angle4 56 57 56 0.220 117.400 117.000 117.000",
1876 "angle4 3 7 300 0. 1. 0 ",
1877 "angle4 2 37 300 .5 85. 0 ",
1878 "angle4 3 38 300 .5 60. 0 ",
1879 //
1880 // 3 MEMBERED RING
1881 //
1882 "angle3 22 22 22 0.450 60.000 60.000 60.000",
1883 "angle3 6 22 22 0.560 59.300 59.300 59.300",
1884 "angle3 22 6 22 0.620 61.400 61.400 61.400",
1885 "angle3 8 22 22 0.450 60.000 60.000 60.000",
1886 "angle3 22 8 22 0.450 60.000 60.000 60.000",
1887 "angle3 2 22 22 0.450 60.000 60.000 60.000",
1888 "angle3 22 2 22 0.450 60.000 60.000 60.000",
1889 "angle3 3 22 22 0.450 60.000 60.000 60.000",
1890 "angle3 22 3 22 0.450 60.000 60.000 60.000",
1891 "angle3 22 61 300 .25 120. 0", //metals
1892 "angle3 300 61 300 .25 120. 0 ",
1893 "angle3 3 38 300 .5 120. 0 ",
1894 "angle3 2 37 300 .5 60. 0 ",
1895 "angle3 0 26 0 0. 1. 0 ",
1896 "angle3 300 5 300 0. 1. 0 ",
1897 //
1898 //
1899 // generalized angle parameters
1900 //
1901 "angle 5 2 0 0.600 120.000 0.000 0.000",
1902 "angle 2 6 0 0.300 120.000 0.000 0.000",
1903 "angle 3 6 0 0.300 120.000 0.000 0.000",
1904 "angle 2 9 0 0.600 120.000 0.000 0.000",
1905 "angle 3 9 0 0.400 120.000 0.000 0.000",
1906 "angle 0 1 30 0.450 109.500 0.000 0.000",
1907 "angle 0 1 29 0.400 109.500 0.000 0.000",
1908 "angle 0 1 45 0.400 109.500 0.000 0.000",
1909 "angle 0 15 300 0.200 120.000 0.000 0.000",
1910 "angle 0 16 20 0.200 125.000 0.000 0.000",
1911 "angle 0 16 300 0.200 120.000 0.000 0.000",
1912 "angle 0 25 20 0.200 123.000 0.000 0.000",
1913 "angle 0 25 300 0.150 135.000 0.000 0.000",
1914 "angle 0 67 20 0.200 120.000 0.000 0.000",
1915 "angle 0 67 300 0.150 135.000 0.000 0.000",
1916 "angle 0 37 37 0.400 112.000 0.000 0.000",
1917 "angle 0 46 300 0.100 135.000 0.000 0.000",
1918 "angle 0 46 0 0.400 109.000 0.000 0.000",
1919 "angle 7 48 0 0.400 120.000 0.000 0.000",
1920 "angle 0 4 46 0.250 180.000 0.000 0.000",
1921 "angle 0 1 36 0.360 109.000 0.000 0.000",
1922 "angle 0 2 36 0.360 119.000 0.000 0.000",
1923 "angle 0 3 7 0.400 122.000 0.000 0.000",
1924 "angle 0 3 36 0.370 116.000 0.000 0.000",
1925 "angle 0 17 20 0.200 115.000 0.000 0.000",
1926 "angle 0 41 7 0.300 120.000 0.000 0.000",
1927 "angle 0 41 9 0.300 120.000 0.000 0.000",
1928 "angle 0 41 37 0.300 120.000 0.000 0.000",
1929 "angle 0 41 42 0.100 115.000 0.000 0.000",
1930 "angle 0 20 37 0.350 109.000 0.000 0.000",
1931 "angle 0 42 20 0.350 109.000 0.000 0.000",
1932 "angle 0 10 20 0.150 180.000 0.000 0.000",
1933 "angle 0 15 20 0.350 105.000 0.000 0.000",
1934 "angle 0 41 2 0.100 120.000 0.000 0.000",
1935 "angle 0 41 4 0.450 109.000 0.000 0.000",
1936 //
1937 "angle 0 4 33 .4 180. 0", //metals
1938 "angle 0 10 6 1. 120. 0 ",
1939 "angle 0 34 300 .15 180. 0 ",
1940 "angle 0 62 300 .15 180. 0 ",
1941 //
1942 "angle 0 1 0 0.450 110.000 0.000 0.000",
1943 "angle 0 2 0 0.450 120.000 0.000 0.000",
1944 "angle 0 3 0 0.450 115.000 0.000 0.000",
1945 "angle 0 4 0 0.150 180.000 0.000 0.000",
1946 "angle 0 6 0 0.500 109.000 0.000 0.000",
1947 "angle 0 7 0 0.500 120.000 0.000 0.000",
1948 "angle 0 8 0 0.630 108.000 0.000 0.000",
1949 "angle 0 9 0 0.600 120.000 0.000 0.000",
1950 "angle 0 15 0 0.200 109.000 0.000 0.000",
1951 "angle 0 16 0 0.400 94.000 0.000 0.000",
1952 "angle 0 17 0 0.450 107.000 0.000 0.000",
1953 "angle 0 18 0 0.450 109.000 0.000 0.000",
1954 "angle 0 19 0 0.450 109.470 0.000 0.000",
1955 "angle 0 22 0 0.450 120.000 0.000 0.000",
1956 "angle 0 25 0 0.400 93.000 0.000 0.000",
1957 "angle 0 26 0 0.330 120.000 0.000 0.000",
1958 "angle 0 27 0 0.400 109.000 0.000 0.000",
1959 "angle 0 29 0 0.440 120.000 0.000 0.000",
1960 "angle 0 30 0 0.450 120.000 0.000 0.000",
1961 "angle 0 32 0 0.450 109.500 0.000 0.000",
1962 "angle 0 37 0 0.450 120.000 0.000 0.000",
1963 "angle 0 38 0 0.200 120.000 0.000 0.000",
1964 "angle 0 41 0 0.450 115.000 0.000 0.000",
1965 "angle 0 43 0 0.450 109.510 0.000 0.000",
1966 "angle 0 45 0 0.000 180.000 0.000 0.000",
1967 "angle 0 47 0 0.000 180.000 0.000 0.000",
1968 "angle 0 48 0 0.100 109.500 0.000 0.000",
1969 "angle 0 56 0 0.340 109.500 0.000 0.000",
1970 "angle 0 57 0 0.450 120.000 0.000 0.000",
1971 "angle 0 66 0 0.500 120.000 0.000 0.000",
1972 "angle 0 67 0 0.400 93.000 0.000 0.000",
1973 "angle 0 68 0 0.200 180.000 0.000 0.000",
1974 "angle 0 300 0 0.000 180.000 0.000 0.000",
1975 //
1976 "angle 0 26 0 0. 1.0 0", //metals
1977 "angle 0 32 0 .5 115. 0 ",
1978 "angle 0 34 0 .5 109. 0 ",
1979 "angle 0 61 0 .45 120. 0 ",
1980 // default user defined generalized angles edit these
1981 "angle 0 100 0 0.450 109.510 0.000 0.000",
1982 "angle 0 101 0 0.450 109.510 0.000 0.000",
1983 "angle 0 102 0 0.450 109.510 0.000 0.000",
1984 "angle 0 103 0 0.450 109.510 0.000 0.000",
1985 //
1986 "angle4 0 70 300 0.1 90. 90. 90.", //jjg agostic
1987 "angle4 0 2 0 0.220 120.000 0.000 0.000",
1988 "angle4 0 3 0 0.300 116.000 0.000 0.000",
1989 "angle4 0 6 0 0.500 109.000 0.000 0.000",
1990 "angle4 0 8 0 0.470 108.000 0.000 0.000",
1991 "angle4 0 9 0 0.470 120.000 0.000 0.000",
1992 "angle4 0 12 0 0.300 109.000 0.000 0.000",
1993 "angle4 0 15 0 0.600 97.000 0.000 0.000",
1994 "angle4 0 16 0 0.500 95.000 0.000 0.000",
1995 "angle4 0 19 0 0.460 109.500 0.000 0.000",
1996 "angle4 0 22 0 0.300 118.000 0.000 0.000",
1997 "angle4 0 25 0 0.500 94.000 0.000 0.000",
1998 "angle4 0 29 0 0.340 120.000 0.000 0.000",
1999 "angle4 0 30 0 0.340 120.000 0.000 0.000",
2000 "angle4 0 41 0 0.450 109.000 0.000 0.000",
2001 "angle4 0 43 0 0.450 109.510 0.000 0.000",
2002 "angle4 0 45 0 0.100 90.000 0.000 0.000",
2003 "angle4 0 47 0 0.000 90.000 0.000 0.000",
2004 "angle4 0 48 0 0.450 120.000 0.000 0.000",
2005 "angle4 0 56 0 0.340 109.500 0.000 0.000",
2006 "angle4 0 57 0 0.220 120.000 0.000 0.000",
2007 "angle4 0 300 0 0.000 90.000 0.000 0.000",
2008 //
2009 "angle4 0 26 0 0. 1. 0", //metals
2010 //
2011 "angle3 0 3 300 0.300 75.000 75.000 75.000",
2012 "angle3 0 70 300 0.05 80. 0. 0.", //jjg agostic
2013 "angle3 0 1 0 0.450 60.000 60.000 60.000",
2014 "angle3 0 2 0 0.450 60.000 60.000 60.000",
2015 "angle3 0 3 0 0.450 60.000 60.000 60.000",
2016 "angle3 0 6 0 0.450 60.000 60.000 60.000",
2017 "angle3 0 8 0 0.450 60.000 60.000 60.000",
2018 "angle3 0 9 0 0.450 60.000 60.000 60.000",
2019 "angle3 0 12 0 0.300 75.000 75.000 75.000",
2020 "angle3 0 15 0 0.100 60.000 60.000 60.000",
2021 "angle3 0 19 0 0.450 60.000 60.000 60.000",
2022 "angle3 0 22 0 0.450 60.000 60.000 60.000",
2023 "angle3 0 29 0 0.450 60.000 60.000 60.000",
2024 "angle3 0 30 0 0.450 60.000 60.000 60.000",
2025 "angle3 0 37 0 0.450 60.000 60.000 60.000",
2026 "angle3 0 41 0 0.450 60.000 60.000 60.000",
2027 "angle3 0 45 0 0.010 60.000 60.000 60.000",
2028 "angle3 0 46 0 0.010 60.000 60.000 60.000",
2029 "angle3 0 48 0 0.450 60.000 60.000 60.000",
2030 "angle3 0 300 0 0.010 60.000 60.000 60.000",
2031 //
2032 //
2033 //
2034 //
2035 // TORSIONAL PARAMETERS
2036 // ANGLE V1 V2 V3
2037 //
2038 "torsion 1 1 1 1 0.200 +1 0.270 -2 0.093 +3",
2039 "torsion 1 1 1 2 0.170 +1 0.270 -2 0.093 +3",
2040 "torsion 1 1 1 3 0.050 +1 0.370 -2 0.000 +3",
2041 "torsion 1 1 1 4 0.200 +1 -0.260 -2 0.093 +3",
2042 "torsion 1 1 1 5 0.000 +1 0.000 -2 0.267 +3",
2043 "torsion 1 1 1 6 0.100 +1 0.100 -2 0.180 +3",
2044 "torsion 1 1 1 8 0.100 +1 0.400 -2 0.500 +3",
2045 "torsion 1 1 1 11 0.000 +1 -0.086 -2 0.930 +3",
2046 "torsion 1 1 1 12 0.000 +1 -0.250 -2 0.550 +3",
2047 "torsion 1 1 1 13 0.000 +1 -0.410 -2 1.060 +3",
2048 "torsion 1 1 1 14 0.000 +1 -0.500 -2 0.267 +3",
2049 "torsion 1 1 1 15 0.140 +1 0.000 -2 0.000 +3",
2050 "torsion 1 1 1 16 0.000 +1 0.000 -2 0.483 +3",
2051 "torsion 1 1 1 17 0.000 +1 0.000 -2 0.000 +3",
2052 "torsion 1 1 1 18 1.000 +1 0.000 -2 0.500 +3", // mm3 based
2053 "torsion 1 1 1 19 0.000 +1 0.000 -2 0.500 +3",
2054 "torsion 1 1 1 22 0.200 +1 -0.200 -2 0.600 +3",
2055 "torsion 1 1 1 25 0.000 +1 0.000 -2 0.400 +3",
2056 "torsion 1 1 1 29 0.170 +1 0.270 -2 0.093 +3",
2057 "torsion 1 1 1 30 0.170 +1 0.270 -2 0.093 +3",
2058 "torsion 1 1 1 34 0.140 +1 0.000 -2 0.000 +3",
2059 "torsion 1 1 1 36 0.000 +1 0.000 -2 0.267 +3",
2060 "torsion 2 1 1 2 3.100 +1 0.270 -2 0.093 +3",
2061 "torsion 2 1 1 3 0.000 +1 0.000 -2 0.180 +3",
2062 "torsion 2 1 1 4 0.000 +1 0.000 -2 0.093 +3",
2063 "torsion 2 1 1 5 0.000 +1 0.000 -2 0.500 +3",
2064 "torsion 2 1 1 6 0.000 +1 0.000 -2 0.180 +3",
2065 "torsion 2 1 1 8 0.000 +1 0.000 -2 0.180 +3",
2066 "torsion 2 1 1 15 0.000 +1 0.000 -2 0.483 +3",
2067 "torsion 2 1 1 16 0.000 +1 0.000 -2 0.483 +3",
2068 "torsion 2 1 1 19 0.000 +1 0.000 -2 0.167 +3",
2069 "torsion 2 1 1 22 0.170 +1 0.270 -2 0.093 +3",
2070 "torsion 2 1 1 36 0.000 +1 0.000 -2 0.500 +3",
2071 "torsion 3 1 1 3 0.000 +1 0.000 -2 0.180 +3",
2072 "torsion 3 1 1 5 0.000 +1 0.000 -2 0.180 +3",
2073 "torsion 3 1 1 6 0.000 +1 0.000 -2 0.180 +3",
2074 "torsion 3 1 1 8 0.000 +1 0.400 -2 0.500 +3",
2075 "torsion 3 1 1 15 0.000 +1 0.000 -2 0.483 +3",
2076 "torsion 3 1 1 16 0.000 +1 0.000 -2 0.483 +3",
2077 "torsion 3 1 1 22 0.200 +1 0.200 -2 0.000 +3",
2078 "torsion 4 1 1 4 0.000 +1 0.000 -2 0.093 +3",
2079 "torsion 4 1 1 5 0.000 +1 0.000 -2 0.400 +3",
2080 "torsion 4 1 1 6 0.000 +1 -0.400 -2 0.180 +3",
2081 "torsion 5 1 1 5 0.000 +1 0.000 -2 0.237 +3",
2082 "torsion 5 1 1 6 0.000 +1 0.000 -2 0.180 +3",
2083 "torsion 5 1 1 8 -0.150 +1 0.000 -2 0.150 +3",
2084 "torsion 5 1 1 9 0.000 +1 0.000 -2 0.500 +3",
2085 "torsion 5 1 1 11 0.000 +1 0.000 -2 0.351 +3",
2086 "torsion 5 1 1 12 0.000 +1 0.000 -2 0.406 +3",
2087 "torsion 5 1 1 13 0.000 +1 0.000 -2 0.385 +3",
2088 "torsion 5 1 1 14 0.000 +1 0.000 -2 0.267 +3",
2089 "torsion 5 1 1 15 0.000 +1 0.000 -2 0.330 +3",
2090 "torsion 5 1 1 16 0.000 +1 0.000 -2 0.483 +3",
2091 "torsion 5 1 1 17 0.000 +1 0.000 -2 0.000 +3",
2092 "torsion 5 1 1 19 0.000 +1 0.000 -2 0.100 +3",
2093 "torsion 5 1 1 22 0.000 +1 0.000 -2 0.167 +3",
2094 "torsion 5 1 1 25 0.000 +1 0.000 -2 0.330 +3",
2095 "torsion 5 1 1 29 0.000 +1 0.000 -2 0.100 +3",
2096 "torsion 5 1 1 30 0.000 +1 0.000 -2 0.100 +3",
2097 "torsion 5 1 1 34 0.000 +1 0.000 -2 0.330 +3",
2098 "torsion 5 1 1 36 0.000 +1 0.000 -2 0.237 +3",
2099 "torsion 5 1 1 56 0.0000 +1 0.0000 -2 0.2800 +3 ",
2100 "torsion 6 1 1 6 0.000 +1 -0.600 -2 0.300 +3",
2101 "torsion 6 1 1 8 0.000 +1 -0.800 -2 0.530 +3",
2102 "torsion 6 1 1 11 0.000 +1 -1.400 -2 0.180 +3",
2103 "torsion 6 1 1 12 0.000 +1 0.200 -2 0.180 +3",
2104 "torsion 6 1 1 13 0.000 +1 0.000 -2 0.000 +3",
2105 "torsion 6 1 1 14 0.000 +1 0.000 -2 0.000 +3",
2106 "torsion 6 1 1 15 -0.800 +1 0.900 -2 -0.300 +3",
2107 "torsion 8 1 1 3 0.000 +1 0.000 -2 0.460 +3",
2108 "torsion 8 1 1 8 -0.400 +1 -1.100 -2 1.200 +3",
2109 "torsion 9 1 1 15 0.000 +1 0.000 -2 0.480 +3",
2110 "torsion 11 1 1 11 0.190 +1 -1.550 -2 -0.680 +3",
2111 "torsion 11 1 1 12 0.000 +1 0.000 -2 0.253 +3",
2112 "torsion 11 1 1 13 0.000 +1 0.000 -2 0.253 +3",
2113 "torsion 12 1 1 12 -0.240 +1 0.620 -2 0.540 +3",
2114 "torsion 12 1 1 13 0.000 +1 0.000 -2 0.267 +3",
2115 "torsion 13 1 1 13 0.000 +1 0.000 -2 0.000 +3",
2116 "torsion 15 1 1 15 -0.800 +1 0.900 -2 -0.300 +3",
2117 "torsion 15 1 1 17 0.000 +1 0.000 -2 0.000 +3",
2118 "torsion 17 1 1 17 0.000 +1 0.000 -2 0.000 +3",
2119 "torsion 19 1 1 19 0.000 +1 0.000 -2 0.167 +3",
2120 "torsion 22 1 1 22 0.200 +1 0.270 -2 0.093 +3",
2121 "torsion 29 1 1 29 2.100 +1 0.270 -2 0.093 +3",
2122 "torsion 34 1 1 34 0.000 +1 0.000 -2 1.450 +3",
2123 "torsion 36 1 1 36 0.000 +1 0.000 -2 0.237 +3",
2124 "torsion 1 1 2 1 0.400 +1 0.030 -2 0.500 +3",
2125 "torsion 1 1 2 2 -0.440 +1 0.240 -2 0.060 +3",
2126 "torsion 1 1 2 3 0.000 +1 0.000 -2 0.457 +3",
2127 "torsion 1 1 2 5 0.000 +1 0.000 -2 0.010 +3",
2128 "torsion 1 1 2 6 0.000 +1 0.000 -2 0.000 +3",
2129 "torsion 1 1 2 9 0.000 +1 0.000 -2 -0.460 +3",
2130 "torsion 1 1 2 19 0.000 +1 0.000 -2 0.350 +3",
2131 "torsion 1 1 2 37 -0.200 +1 0.900 -2 -0.080 +3",
2132 "torsion 2 1 2 1 0.000 +1 0.000 -2 0.300 +3",
2133 "torsion 2 1 2 2 0.100 +1 0.000 -2 0.500 +3",
2134 "torsion 2 1 2 3 0.000 +1 0.000 -2 0.400 +3",
2135 "torsion 2 1 2 5 0.000 +1 0.000 -2 0.600 +3",
2136 "torsion 2 1 2 6 0.000 +1 0.000 -2 0.000 +3",
2137 "torsion 3 1 2 1 0.000 +1 0.000 -2 0.000 +3",
2138 "torsion 3 1 2 2 0.000 +1 0.000 -2 0.100 +3",
2139 "torsion 3 1 2 5 0.000 +1 0.000 -2 0.000 +3",
2140 "torsion 4 1 2 1 0.000 +1 0.000 -2 0.780 +3",
2141 "torsion 4 1 2 2 0.000 +1 0.000 -2 0.100 +3",
2142 "torsion 4 1 2 5 0.000 +1 0.000 -2 0.780 +3",
2143 "torsion 5 1 2 1 0.000 +1 0.000 -2 0.540 +3",
2144 "torsion 5 1 2 2 0.000 +1 0.000 -2 -0.240 +3",
2145 "torsion 5 1 2 3 0.000 +1 0.000 -2 0.457 +3",
2146 "torsion 5 1 2 5 0.000 +1 0.000 -2 0.520 +3",
2147 "torsion 5 1 2 6 0.000 +1 0.000 -2 0.540 +3",
2148 "torsion 5 1 2 9 0.000 +1 0.000 -2 -0.250 +3",
2149 "torsion 5 1 2 37 -0.100 +1 0.000 -2 -0.100 +3",
2150 "torsion 6 1 2 1 0.000 +1 0.000 -2 0.000 +3",
2151 "torsion 6 1 2 2 0.000 +1 0.000 -2 0.000 +3",
2152 "torsion 6 1 2 5 0.000 +1 0.000 -2 0.000 +3",
2153 "torsion 8 1 2 1 0.000 +1 0.000 -2 0.000 +3",
2154 "torsion 8 1 2 2 0.000 +1 0.000 -2 0.000 +3",
2155 "torsion 8 1 2 5 0.000 +1 0.000 -2 0.000 +3",
2156 "torsion 9 1 2 9 0.000 +1 0.000 -2 0.350 +3",
2157 "torsion 9 1 2 2 0.000 +1 0.000 -2 -0.350 +3",
2158 "torsion 9 1 2 5 0.000 +1 0.000 -2 0.000 +3",
2159 "torsion 11 1 2 2 1.243 +1 1.445 -2 -1.243 +3",
2160 "torsion 11 1 2 5 0.848 +1 0.000 -2 0.000 +3",
2161 "torsion 12 1 2 2 0.500 +1 0.300 -2 -0.500 +3",
2162 "torsion 12 1 2 5 1.500 +1 0.000 -2 0.000 +3",
2163 "torsion 15 1 2 1 0.000 +1 0.000 -2 0.000 +3",
2164 "torsion 15 1 2 2 0.000 +1 0.000 -2 0.100 +3",
2165 "torsion 15 1 2 5 0.000 +1 0.000 -2 0.100 +3",
2166 "torsion 16 1 2 1 0.000 +1 0.000 -2 0.000 +3",
2167 "torsion 16 1 2 2 0.000 +1 0.000 -2 0.000 +3",
2168 "torsion 16 1 2 5 0.000 +1 0.000 -2 0.000 +3",
2169 "torsion 19 1 2 2 0.000 +1 0.000 -2 0.000 +3",
2170 "torsion 19 1 2 5 0.000 +1 0.000 -2 0.717 +3",
2171 "torsion 30 1 2 2 0.000 +1 -3.000 -2 0.000 +3",
2172 "torsion 34 1 2 2 0.000 +1 0.000 -2 0.000 +3",
2173 "torsion 34 1 2 5 0.000 +1 0.000 -2 0.100 +3",
2174 "torsion 36 1 2 2 0.000 +1 0.000 -2 -0.240 +3",
2175 "torsion 1 1 3 1 1.200 +1 0.200 -2 0.150 +3",
2176 "torsion 1 1 3 2 1.200 +1 0.200 -2 0.150 +3",
2177 "torsion 1 1 3 5 0.730 +1 0.270 -2 0.680 +3",
2178 "torsion 1 1 3 6 0.800 +1 -0.600 -2 -0.270 +3",
2179 "torsion 1 1 3 7 -0.130 +1 0.900 -2 0.050 +3",
2180 "torsion 1 1 3 9 0.000 +1 0.000 -2 -0.460 +3",
2181 "torsion 1 1 3 22 0.400 +1 0.030 -2 0.500 +3",
2182 "torsion 1 1 3 38 -0.300 +1 1.200 -2 -0.350 +3",
2183 "torsion 1 1 3 49 1.200 +1 0.200 -2 0.150 +3",
2184 "torsion 1 1 3 50 1.200 +1 0.200 -2 0.150 +3",
2185 "torsion 2 1 3 1 0.000 +1 0.000 -2 0.000 +3",
2186 "torsion 2 1 3 5 0.000 +1 0.000 -2 0.000 +3",
2187 "torsion 2 1 3 6 0.000 +1 0.000 -2 -0.417 +3",
2188 "torsion 2 1 3 7 0.000 +1 0.000 -2 -0.350 +3",
2189 "torsion 2 1 3 9 0.000 +1 0.000 -2 0.350 +3",
2190 "torsion 3 1 3 1 0.000 +1 0.000 -2 0.000 +3",
2191 "torsion 3 1 3 5 0.000 +1 0.000 -2 0.000 +3",
2192 "torsion 3 1 3 7 0.000 +1 0.000 -2 -0.350 +3",
2193 "torsion 3 1 3 9 0.000 +1 0.000 -2 -0.420 +3",
2194 "torsion 5 1 3 1 0.000 +1 0.000 -2 0.130 +3",
2195 "torsion 5 1 3 2 0.000 +1 0.000 -2 -0.250 +3",
2196 "torsion 5 1 3 5 0.180 +1 0.000 -2 0.275 +3",
2197 "torsion 5 1 3 6 0.000 +1 0.000 -2 -0.016 +3",
2198 "torsion 5 1 3 7 -0.167 +1 0.000 -2 -0.100 +3",
2199 "torsion 5 1 3 9 0.000 +1 0.000 -2 -0.250 +3",
2200 "torsion 5 1 3 38 -0.167 +1 0.000 -2 -0.100 +3",
2201 "torsion 5 1 3 49 0.000 +1 0.000 -2 0.130 +3",
2202 "torsion 5 1 3 50 0.000 +1 0.000 -2 0.130 +3",
2203 "torsion 6 1 3 1 0.000 +1 0.000 -2 0.000 +3",
2204 "torsion 6 1 3 2 0.000 +1 0.000 -2 0.000 +3",
2205 "torsion 6 1 3 5 0.000 +1 0.000 -2 0.000 +3",
2206 "torsion 6 1 3 6 0.000 +1 0.000 -2 0.000 +3",
2207 "torsion 6 1 3 7 -0.800 +1 4.000 -2 0.400 +3",
2208 "torsion 6 1 3 9 0.000 +1 0.000 -2 -0.500 +3",
2209 "torsion 8 1 3 1 0.000 +1 0.000 -2 0.000 +3",
2210 "torsion 8 1 3 5 0.000 +1 0.000 -2 0.000 +3",
2211 "torsion 8 1 3 6 -0.440 +1 0.240 -2 0.060 +3",
2212 "torsion 8 1 3 7 0.000 +1 0.000 -2 0.000 +3",
2213 "torsion 8 1 3 9 -0.440 +1 0.240 -2 0.060 +3",
2214 "torsion 9 1 3 6 0.000 +1 0.000 -2 -0.500 +3",
2215 "torsion 9 1 3 7 0.000 +1 0.000 -2 -0.350 +3",
2216 "torsion 9 1 3 9 0.000 +1 0.000 -2 0.350 +3",
2217 "torsion 11 1 3 1 0.000 +1 0.000 -2 0.000 +3",
2218 "torsion 11 1 3 7 0.000 +1 4.000 -2 0.000 +3",
2219 "torsion 12 1 3 1 0.000 +1 0.000 -2 0.000 +3",
2220 "torsion 12 1 3 7 1.000 +1 2.000 -2 0.000 +3",
2221 "torsion 13 1 3 1 0.000 +1 0.000 -2 0.000 +3",
2222 "torsion 13 1 3 7 0.000 +1 0.780 -2 0.000 +3",
2223 "torsion 14 1 3 1 0.000 +1 0.000 -2 0.000 +3",
2224 "torsion 14 1 3 7 0.000 +1 0.000 -2 -0.017 +3",
2225 "torsion 15 1 3 1 0.000 +1 0.000 -2 0.000 +3",
2226 "torsion 15 1 3 5 0.000 +1 0.000 -2 0.000 +3",
2227 "torsion 15 1 3 7 0.000 +1 0.000 -2 0.000 +3",
2228 "torsion 16 1 3 1 0.000 +1 0.000 -2 0.000 +3",
2229 "torsion 16 1 3 5 0.000 +1 0.000 -2 0.000 +3",
2230 "torsion 16 1 3 7 0.000 +1 0.000 -2 0.000 +3",
2231 "torsion 34 1 3 1 0.000 +1 0.000 -2 0.000 +3",
2232 "torsion 34 1 3 2 0.000 +1 0.000 -2 -0.300 +3",
2233 "torsion 34 1 3 7 0.000 +1 0.000 -2 -1.500 +3",
2234 "torsion 1 1 6 1 0.400 +1 0.520 -2 0.467 +3",
2235 "torsion 1 1 6 2 0.000 +1 0.000 -2 0.400 +3",
2236 "torsion 1 1 6 3 1.500 +1 -1.000 -2 0.200 +3",
2237 "torsion 1 1 6 6 0.000 +1 0.000 -2 0.403 +3",
2238 "torsion 1 1 6 20 0.000 +1 0.000 -2 0.000 +3",
2239 "torsion 11 1 6 20 0.000 +1 1.000 -2 0.000 +3",
2240 "torsion 15 1 6 20 0.000 +1 1.000 -2 0.000 +3",
2241 "torsion 1 1 6 21 0.800 +1 0.000 -2 0.090 +3",
2242 "torsion 2 1 6 1 0.000 +1 0.000 -2 0.403 +3",
2243 "torsion 2 1 6 2 0.000 +1 0.000 -2 0.400 +3",
2244 "torsion 2 1 6 3 1.500 +1 -1.000 -2 0.200 +3",
2245 "torsion 2 1 6 20 0.000 +1 0.000 -2 0.000 +3",
2246 "torsion 2 1 6 21 0.000 +1 0.000 -2 0.090 +3",
2247 "torsion 3 1 6 1 -3.100 +1 0.000 -2 0.000 +3",
2248 "torsion 3 1 6 2 0.000 +1 0.000 -2 0.400 +3",
2249 "torsion 3 1 6 3 -2.000 +1 1.200 -2 -0.670 +3",
2250 "torsion 3 1 6 20 0.000 +1 0.000 -2 0.000 +3",
2251 "torsion 3 1 6 21 0.000 +1 0.000 -2 0.090 +3",
2252 "torsion 5 1 6 1 0.000 +1 0.000 -2 0.530 +3",
2253 "torsion 5 1 6 2 0.000 +1 0.000 -2 0.530 +3",
2254 "torsion 5 1 6 3 0.000 +1 0.000 -2 0.140 +3",
2255 "torsion 5 1 6 6 0.000 +1 0.000 -2 0.403 +3",
2256 "torsion 5 1 6 20 0.000 +1 0.000 -2 0.000 +3",
2257 "torsion 5 1 6 21 0.000 +1 0.000 -2 0.200 +3",
2258 "torsion 6 1 6 1 0.500 +1 -0.420 -2 0.000 +3",
2259 "torsion 6 1 6 6 0.000 +1 0.000 -2 0.403 +3",
2260 "torsion 6 1 6 20 0.000 +1 1.000 -2 0.000 +3",
2261 "torsion 6 1 6 21 0.000 +1 0.000 -2 0.000 +3",
2262 "torsion 12 1 6 1 0.500 +1 -0.420 -2 0.000 +3",
2263 "torsion 12 1 6 20 0.000 +1 1.500 -2 0.000 +3",
2264 "torsion 1 1 8 1 -0.200 +1 0.730 -2 0.800 +3",
2265 "torsion 1 1 8 20 0.200 +1 -0.220 -2 0.100 +3",
2266 "torsion 1 1 8 23 0.000 +1 0.120 -2 0.100 +3",
2267 "torsion 2 1 8 1 0.000 +1 0.000 -2 0.000 +3",
2268 "torsion 2 1 8 20 0.000 +1 0.000 -2 0.000 +3",
2269 "torsion 2 1 8 23 0.000 +1 0.000 -2 0.000 +3",
2270 "torsion 3 1 8 1 0.000 +1 0.000 -2 0.000 +3",
2271 "torsion 3 1 8 20 0.000 +1 0.000 -2 0.000 +3",
2272 "torsion 3 1 8 23 0.000 +1 0.000 -2 0.000 +3",
2273 "torsion 5 1 8 1 0.000 +1 0.000 -2 0.520 +3",
2274 "torsion 5 1 8 20 0.000 +1 0.000 -2 0.000 +3",
2275 "torsion 5 1 8 23 0.000 +1 0.000 -2 0.250 +3",
2276 "torsion 6 1 8 20 0.000 +1 1.000 -2 0.000 +3",
2277 "torsion 8 1 8 1 0.000 +1 0.000 -2 0.350 +3",
2278 "torsion 8 1 8 20 0.000 +1 0.000 -2 0.000 +3",
2279 "torsion 8 1 8 23 0.000 +1 0.000 -2 0.000 +3",
2280 "torsion 11 1 8 20 0.000 +1 1.000 -2 0.000 +3",
2281 "torsion 1 1 9 2 0.000 +1 0.000 -2 -0.460 +3",
2282 "torsion 1 1 9 3 0.000 +1 0.000 -2 -0.460 +3",
2283 "torsion 2 1 9 23 0.000 +1 0.000 -2 0.400 +3",
2284 "torsion 3 1 9 2 0.000 +1 0.000 -2 0.400 +3",
2285 "torsion 3 1 9 23 0.000 +1 0.000 -2 -0.400 +3",
2286 "torsion 5 1 9 23 0.000 +1 0.000 -2 0.520 +3",
2287 "torsion 9 1 9 23 0.000 +1 0.000 -2 0.000 +3",
2288 "torsion 9 1 9 1 0.000 +1 0.000 -2 0.300 +3",
2289 "torsion 1 1 15 1 -0.620 +1 0.300 -2 0.250 +3",
2290 "torsion 1 1 15 5 0.000 +1 -0.350 -2 0.367 +3",
2291 "torsion 1 1 15 15 0.000 +1 0.000 -2 0.267 +3",
2292 "torsion 2 1 15 1 0.000 +1 0.000 -2 0.483 +3",
2293 "torsion 2 1 15 5 0.000 +1 0.000 -2 0.267 +3",
2294 "torsion 2 1 15 15 0.000 +1 0.000 -2 0.483 +3",
2295 "torsion 2 1 15 34 0.000 +1 0.000 -2 0.480 +3",
2296 "torsion 3 1 15 1 0.000 +1 0.000 -2 0.483 +3",
2297 "torsion 3 1 15 5 0.000 +1 0.000 -2 0.267 +3",
2298 "torsion 5 1 15 1 0.000 +1 0.000 -2 0.540 +3",
2299 "torsion 5 1 15 5 0.000 +1 0.000 -2 0.320 +3",
2300 "torsion 5 1 15 15 0.000 +1 0.000 -2 0.267 +3",
2301 "torsion 6 1 15 1 0.250 +1 -0.240 -2 0.150 +3",
2302 "torsion 15 1 15 1 0.000 +1 -0.900 -2 0.300 +3",
2303 "torsion 15 1 15 15 0.000 +1 0.000 -2 0.267 +3",
2304 "torsion 17 1 15 1 0.000 +1 0.000 -2 0.000 +3",
2305 "torsion 34 1 15 1 0.000 +1 -0.900 -2 0.300 +3",
2306 "torsion 1 1 16 1 0.000 +1 0.000 -2 0.483 +3",
2307 "torsion 1 1 16 5 0.000 +1 0.000 -2 0.267 +3",
2308 "torsion 2 1 16 1 0.000 +1 0.000 -2 0.483 +3",
2309 "torsion 2 1 16 5 0.000 +1 0.000 -2 0.267 +3",
2310 "torsion 3 1 16 1 0.000 +1 0.000 -2 0.483 +3",
2311 "torsion 3 1 16 5 0.000 +1 0.000 -2 0.267 +3",
2312 "torsion 5 1 16 1 0.000 +1 0.000 -2 0.483 +3",
2313 "torsion 5 1 16 5 0.000 +1 0.000 -2 0.267 +3",
2314 "torsion 1 1 17 1 0.000 +1 0.000 -2 0.000 +3",
2315 "torsion 1 1 17 7 0.000 +1 0.000 -2 0.000 +3",
2316 "torsion 5 1 17 1 0.000 +1 0.000 -2 0.000 +3",
2317 "torsion 5 1 17 7 0.000 +1 0.000 -2 0.000 +3",
2318 "torsion 15 1 17 1 0.000 +1 0.000 -2 0.000 +3",
2319 "torsion 15 1 17 7 0.000 +1 0.000 -2 0.000 +3",
2320 "torsion 17 1 17 1 0.000 +1 0.000 -2 0.000 +3",
2321 "torsion 17 1 17 7 0.000 +1 0.000 -2 0.000 +3",
2322 "torsion 1 1 18 1 -0.880 +1 0.000 -2 0.200 +3", // MM3
2323 "torsion 1 1 18 7 -0.500 +1 0.000 -2 0.100 +3", // MM3
2324 "torsion 5 1 18 1 0.000 +1 0.000 -2 0.315 +3", // MM3
2325 "torsion 5 1 18 2 0.000 +1 0.000 -2 0.800 +3", // MM3
2326 "torsion 5 1 18 5 0.000 +1 0.000 -2 0.820 +3", // MM3
2327 "torsion 5 1 18 7 0.000 +1 0.000 -2 0.320 +3", // MM3
2328 "torsion 5 1 18 9 0.000 +1 0.000 -2 0.125 +3", // MM3
2329 "torsion 1 1 19 1 0.000 +1 0.000 -2 0.167 +3",
2330 "torsion 1 1 19 2 0.000 +1 0.000 -2 0.167 +3",
2331 "torsion 1 1 19 5 0.000 +1 0.000 -2 0.270 +3",
2332 "torsion 2 1 19 1 0.000 +1 0.000 -2 0.167 +3",
2333 "torsion 2 1 19 2 0.000 +1 0.000 -2 0.400 +3",
2334 "torsion 2 1 19 5 0.000 +1 0.000 -2 0.167 +3",
2335 "torsion 5 1 19 1 0.000 +1 0.000 -2 0.200 +3",
2336 "torsion 5 1 19 2 0.000 +1 0.000 -2 0.167 +3",
2337 "torsion 5 1 19 5 0.000 +1 0.000 -2 0.176 +3",
2338 "torsion 5 1 19 56 0.0000 +1 0.0000 -2 0.3300 +3 ",
2339 "torsion 19 1 19 5 0.000 +1 0.000 -2 0.167 +3",
2340 "torsion 1 1 22 1 0.000 +1 0.000 -2 0.000 +3",
2341 "torsion 1 1 22 5 0.000 +1 0.000 -2 0.267 +3",
2342 "torsion 1 1 22 6 0.200 +1 0.270 -2 1.530 +3",
2343 "torsion 1 1 22 22 0.300 +1 0.000 -2 0.450 +3",
2344 "torsion 5 1 22 1 0.000 +1 0.000 -2 0.690 +3",
2345 "torsion 5 1 22 5 0.000 +1 0.000 -2 0.690 +3",
2346 "torsion 5 1 22 6 0.000 +1 0.000 -2 0.120 +3",
2347 "torsion 5 1 22 22 0.000 +1 0.000 -2 0.120 +3",
2348 "torsion 22 1 22 5 0.000 +1 0.000 -2 0.120 +3",
2349 "torsion 22 1 22 22 0.400 +1 0.000 -2 4.500 +3",
2350 "torsion 1 1 25 1 -0.150 +1 0.000 -2 0.500 +3",
2351 "torsion 1 1 25 2 -0.050 +1 -0.100 -2 0.300 +3",
2352 "torsion 1 1 25 5 -0.530 +1 -0.400 -2 0.600 +3",
2353 "torsion 5 1 25 1 0.050 +1 0.000 -2 0.420 +3",
2354 "torsion 5 1 25 2 0.050 +1 0.000 -2 0.200 +3",
2355 "torsion 5 1 25 5 0.000 +1 0.000 -2 0.430 +3",
2356 "torsion 1 1 29 1 0.400 +1 0.030 -2 0.500 +3",
2357 "torsion 1 1 29 5 0.000 +1 0.200 -2 0.200 +3",
2358 "torsion 2 1 29 1 0.400 +1 0.300 -2 0.500 +3",
2359 "torsion 2 1 29 5 0.000 +1 0.200 -2 0.200 +3",
2360 "torsion 5 1 29 1 0.000 +1 0.000 -2 -0.340 +3",
2361 "torsion 5 1 29 2 0.000 +1 0.000 -2 -0.340 +3",
2362 "torsion 5 1 29 5 0.000 +1 0.000 -2 0.250 +3",
2363 "torsion 1 1 30 1 0.400 +1 0.030 -2 0.500 +3",
2364 "torsion 1 1 30 5 0.000 +1 0.200 -2 0.200 +3",
2365 "torsion 2 1 30 1 0.400 +1 0.300 -2 0.500 +3",
2366 "torsion 2 1 30 5 0.000 +1 0.200 -2 0.200 +3",
2367 "torsion 5 1 30 1 0.000 +1 0.000 -2 -0.340 +3",
2368 "torsion 5 1 30 5 0.000 +1 0.000 -2 0.250 +3",
2369 "torsion 1 1 34 1 -0.620 +1 0.300 -2 0.250 +3",
2370 "torsion 2 1 34 1 0.000 +1 0.000 -2 0.483 +3",
2371 "torsion 3 1 34 1 0.000 +1 0.000 -2 0.800 +3",
2372 "torsion 3 1 34 2 0.000 +1 0.000 -2 0.800 +3",
2373 "torsion 5 1 34 1 0.000 +1 0.000 -2 0.540 +3",
2374 "torsion 15 1 34 2 0.000 +1 0.000 -2 0.500 +3",
2375 "torsion 5 1 37 2 0.000 +1 0.000 -2 -1.000 +3",
2376 "torsion 5 1 37 20 0.000 +1 0.000 -2 -1.000 +3",
2377 "torsion 5 1 48 1 0.000 +1 0.000 -2 0.540 +3",
2378 "torsion 5 1 48 3 0.000 +1 0.000 -2 -0.240 +3",
2379 //
2380 "torsion 1 1 56 5 0.0000 +1 0.0000 -2 0.2800 +3 ",
2381 "torsion 1 1 56 56 0.1850 +1 0.1700 -2 0.4950 +3 ",
2382 "torsion 2 1 56 5 0.000 +1 0.000 -2 0.500 +3",
2383 "torsion 2 1 56 56 0.170 +1 0.270 -2 0.093 +3",
2384 "torsion 5 1 56 1 0.0000 +1 0.0000 -2 0.2800 +3 ",
2385 "torsion 5 1 56 5 0.0000 +1 0.0000 -2 0.2380 +3 ",
2386 "torsion 5 1 56 6 0.0000 +1 0.0000 -2 0.3000 +3 ",
2387 "torsion 5 1 56 22 0.0000 +1 0.0000 -2 0.2800 +3 ",
2388 "torsion 5 1 56 56 0.0000 +1 0.0000 -2 0.2800 +3 ",
2389 //
2390 "torsion 1 2 2 1 -0.100 +1 15.000 -2 0.000 +3",
2391 "torsion 1 2 2 2 -0.270 +1 15.000 -2 0.000 +3",
2392 "torsion 1 2 2 5 0.000 +1 15.000 -2 0.000 +3",
2393 "torsion 2 2 2 2 0.000 +1 15.000 -2 1.000 +3",
2394 "torsion 2 2 2 5 0.000 +1 15.000 -2 0.000 +3",
2395 "torsion 5 2 2 5 0.000 +1 15.000 -2 0.000 +3",
2396 "torsion 1 2 2 3 1.000 +1 15.000 -2 0.000 +3",
2397 "torsion 2 2 2 3 1.000 +1 15.000 -2 0.000 +3",
2398 "torsion 3 2 2 3 1.000 +1 15.000 -2 0.000 +3",
2399 "torsion 3 2 2 5 0.000 +1 15.000 -2 0.000 +3",
2400 "torsion 1 2 3 1 0.600 +1 1.000 -2 0.000 +3",
2401 "torsion 1 2 3 2 0.000 +1 1.000 -2 0.000 +3",
2402 "torsion 1 2 3 5 1.500 +1 1.000 -2 0.000 +3",
2403 "torsion 1 2 3 7 -0.400 +1 1.000 -2 0.000 +3",
2404 "torsion 2 2 3 1 0.350 +1 1.000 -2 0.000 +3",
2405 "torsion 2 2 3 2 0.000 +1 1.000 -2 0.000 +3",
2406 "torsion 2 2 3 5 0.000 +1 1.000 -2 0.000 +3",
2407 "torsion 2 2 3 7 1.400 +1 1.000 -2 0.800 +3",
2408 "torsion 5 2 3 1 0.000 +1 1.000 -2 0.000 +3",
2409 "torsion 5 2 3 2 0.400 +1 1.000 -2 0.000 +3",
2410 "torsion 5 2 3 5 0.000 +1 1.000 -2 0.000 +3",
2411 "torsion 5 2 3 7 0.000 +1 1.000 -2 0.000 +3",
2412 "torsion 1 2 2 9 -1.200 +1 16.250 -2 0.000 +3",
2413 "torsion 1 2 2 6 -1.200 +1 16.250 -2 0.000 +3",
2414 "torsion 2 2 2 6 0.000 +1 16.250 -2 0.000 +3",
2415 "torsion 5 2 2 6 0.000 +1 16.250 -2 0.000 +3",
2416 "torsion 6 2 2 6 -2.000 +1 16.250 -2 0.000 +3",
2417 "torsion 1 2 6 1 2.300 +1 4.000 -2 0.000 +3",
2418 "torsion 1 2 6 2 0.000 +1 0.000 -2 0.000 +3",
2419 "torsion 1 2 6 20 0.000 +1 0.000 -2 0.000 +3",
2420 "torsion 1 2 6 21 0.000 +1 0.000 -2 0.000 +3",
2421 "torsion 2 2 6 1 1.000 +1 2.300 -2 0.000 +3",
2422 "torsion 2 2 6 2 0.000 +1 1.300 -2 0.000 +3",
2423 "torsion 2 2 6 20 0.000 +1 0.000 -2 0.000 +3",
2424 "torsion 2 2 6 21 -0.700 +1 2.700 -2 0.000 +3",
2425 "torsion 2 2 6 28 -0.700 +1 2.700 -2 0.000 +3",
2426 "torsion 5 2 6 1 3.000 +1 3.100 -2 0.000 +3",
2427 "torsion 5 2 6 2 0.000 +1 0.000 -2 0.000 +3",
2428 "torsion 5 2 6 20 0.000 +1 0.000 -2 0.000 +3",
2429 "torsion 5 2 6 21 0.300 +1 0.600 -2 0.600 +3",
2430 "torsion 5 2 6 28 0.000 +1 0.000 -2 0.000 +3",
2431 "torsion 1 6 6 1 0.000 +1 -2.400 -2 0.000 +3",
2432 "torsion 1 6 6 20 0.000 +1 0.000 -2 0.000 +3",
2433 "torsion 1 6 6 21 0.000 +1 -2.400 -2 0.000 +3",
2434 "torsion 20 6 6 20 0.000 +1 0.000 -2 0.000 +3",
2435 "torsion 20 6 6 21 0.000 +1 0.000 -2 0.000 +3",
2436 "torsion 21 6 6 21 0.000 +1 -2.400 -2 0.000 +3",
2437 "torsion 1 3 6 1 0.000 +1 1.390 -2 0.000 +3",
2438 "torsion 1 3 6 20 0.000 +1 0.000 -2 0.000 +3",
2439 "torsion 1 3 6 24 3.280 +1 0.500 -2 0.000 +3",
2440 "torsion 5 3 6 1 0.000 +1 0.880 -2 0.000 +3",
2441 "torsion 5 3 6 20 0.000 +1 0.000 -2 0.000 +3",
2442 "torsion 5 3 6 24 -0.770 +1 0.850 -2 0.000 +3",
2443 "torsion 7 3 6 1 -1.660 +1 8.980 -2 0.000 +3",
2444 "torsion 7 3 6 20 0.000 +1 4.000 -2 0.000 +3",
2445 "torsion 7 3 6 24 0.000 +1 5.600 -2 0.000 +3",
2446 "torsion 1 15 15 1 0.000 +1 -11.500 -2 0.467 +3",
2447 "torsion 5 15 15 5 0.000 +1 -7.000 -2 0.000 +3",
2448 "torsion 1 2 2 19 0.000 +1 15.000 -2 0.000 +3",
2449 "torsion 5 2 2 19 0.000 +1 15.000 -2 0.000 +3",
2450 "torsion 2 2 19 1 0.000 +1 0.000 -2 0.000 +3",
2451 "torsion 2 2 19 5 0.000 +1 0.000 -2 0.000 +3",
2452 "torsion 5 2 19 1 0.000 +1 0.000 -2 0.717 +3",
2453 "torsion 5 2 19 5 0.000 +1 0.000 -2 0.500 +3",
2454 "torsion 1 22 22 1 0.200 +1 0.270 -2 0.093 +3",
2455 "torsion 1 22 22 5 0.000 +1 0.000 -2 0.120 +3",
2456 "torsion 1 22 22 22 0.200 +1 0.270 -2 0.093 +3",
2457 "torsion 5 22 22 5 0.000 +1 0.000 -2 0.137 +3",
2458 "torsion 5 22 22 22 0.000 +1 0.000 -2 0.167 +3",
2459 "torsion 22 22 22 22 0.200 +1 0.270 -2 0.093 +3",
2460 "torsion 1 22 22 6 0.200 +1 0.270 -2 0.093 +3",
2461 "torsion 5 22 22 6 0.000 +1 0.270 -2 0.170 +3",
2462 "torsion 22 6 22 1 0.200 +1 0.000 -2 0.093 +3",
2463 "torsion 22 6 22 5 0.000 +1 0.000 -2 0.170 +3",
2464 "torsion 20 6 22 22 0.000 +1 0.000 -2 0.000 +3",
2465 "torsion 20 6 22 1 0.000 +1 0.000 -2 0.000 +3",
2466 "torsion 20 6 22 5 0.000 +1 0.000 -2 0.000 +3",
2467 "torsion 2 2 8 2 0.000 +1 0.000 -2 0.000 +3",
2468 "torsion 5 2 8 2 0.000 +1 0.000 -2 0.000 +3",
2469 "torsion 2 2 9 2 1.000 +1 2.300 -2 0.000 +3",
2470 "torsion 5 2 9 2 0.000 +1 2.300 -2 0.000 +3",
2471 "torsion 8 2 9 2 0.000 +1 2.300 -2 0.000 +3",
2472 "torsion 8 2 2 9 0.000 +1 15.000 -2 0.000 +3",
2473 "torsion 5 2 2 8 0.000 +1 15.000 -2 0.000 +3",
2474 "torsion 9 2 8 2 0.100 +1 0.000 -2 0.500 +3",
2475 "torsion 2 2 8 23 0.000 +1 0.000 -2 0.520 +3",
2476 "torsion 9 2 8 23 0.000 +1 0.000 -2 0.520 +3",
2477 "torsion 5 2 2 9 0.000 +1 15.000 -2 -1.060 +3",
2478 "torsion 5 2 8 23 0.000 +1 0.000 -2 0.520 +3",
2479 "torsion 2 2 2 9 1.000 +1 15.000 -2 0.000 +3",
2480 "torsion 1 3 9 1 0.000 +1 4.500 -2 0.000 +3",
2481 "torsion 1 3 9 23 0.000 +1 4.500 -2 0.000 +3",
2482 "torsion 7 3 9 1 0.000 +1 4.500 -2 0.000 +3",
2483 "torsion 7 3 9 23 1.000 +1 4.500 -2 0.000 +3",
2484 "torsion 2 2 2 22 -0.270 +1 15.000 -2 0.000 +3",
2485 "torsion 5 2 2 22 0.000 +1 15.000 -2 0.000 +3",
2486 "torsion 2 2 22 2 0.100 +1 0.000 -2 0.500 +3",
2487 "torsion 2 2 22 5 -0.300 +1 1.600 -2 -0.500 +3",
2488 "torsion 5 2 22 2 0.000 +1 0.000 -2 0.600 +3",
2489 "torsion 5 2 22 5 0.000 +1 0.000 -2 0.520 +3",
2490 "torsion 2 2 22 22 -0.440 +1 0.240 -2 0.060 +3",
2491 "torsion 5 2 22 22 0.000 +1 0.000 -2 0.010 +3",
2492 "torsion 2 22 22 2 0.200 +1 0.270 -2 0.093 +3",
2493 "torsion 2 22 22 5 0.000 +1 0.000 -2 0.120 +3",
2494 "torsion 2 22 22 22 0.170 +1 0.270 -2 0.093 +3",
2495 "torsion 7 3 22 5 -0.167 +1 0.000 -2 -0.100 +3",
2496 "torsion 1 22 22 3 0.200 +1 0.200 -2 0.000 +3",
2497 "torsion 3 22 22 5 0.000 +1 0.000 -2 0.120 +3",
2498 "torsion 3 22 22 22 0.200 +1 0.200 -2 0.000 +3",
2499 "torsion 22 3 22 5 0.000 +1 0.000 -2 0.130 +3",
2500 "torsion 7 3 22 22 -0.300 +1 1.200 -2 -0.350 +3",
2501 "torsion 2 3 6 1 0.000 +1 1.390 -2 0.000 +3",
2502 "torsion 2 2 3 6 2.000 +1 1.250 -2 0.000 +3",
2503 "torsion 5 2 3 6 0.000 +1 1.000 -2 0.000 +3",
2504 "torsion 1 2 3 6 0.000 +1 1.000 -2 0.000 +3",
2505 "torsion 2 3 6 20 0.000 +1 0.000 -2 0.000 +3",
2506 "torsion 2 2 2 25 0.000 +1 16.250 -2 0.000 +3",
2507 "torsion 2 2 25 2 0.000 +1 0.000 -2 0.330 +3",
2508 "torsion 5 2 2 25 0.000 +1 16.250 -2 0.000 +3",
2509 "torsion 2 2 25 1 0.000 +1 0.000 -2 0.400 +3",
2510 "torsion 2 2 2 9 1.000 +1 15.000 -2 0.000 +3",
2511 "torsion 2 2 6 3 1.000 +1 2.000 -2 0.000 +3",
2512 "torsion 6 2 37 2 1.000 +1 5.000 -2 0.000 +3",
2513 "torsion 37 2 9 2 1.000 +1 5.000 -2 0.000 +3",
2514 "torsion 6 2 9 2 1.000 +1 5.000 -2 0.000 +3",
2515 "torsion 1 3 9 23 0.000 +1 4.500 -2 0.000 +3",
2516 "torsion 5 3 9 23 0.000 +1 4.500 -2 0.000 +3",
2517 "torsion 2 3 15 9 -0.600 +1 0.600 -2 -0.400 +3",
2518 "torsion 3 3 15 9 -0.600 +1 0.600 -2 -0.400 +3",
2519 "torsion 1 9 9 1 -6.600 +1 14.000 -2 0.000 +3",
2520 "torsion 1 3 22 5 0.000 +1 0.000 -2 0.267 +3",
2521 "torsion 2 22 22 3 0.000 +1 0.000 -2 0.500 +3",
2522 "torsion 20 37 37 20 4.000 +1 15.000 -2 0.000 +3",
2523 "torsion 2 2 9 2 0.000 +1 2.500 -2 0.000 +3",
2524 "torsion 20 7 17 15 0.000 +1 -5.000 -2 0.000 +3",
2525 "torsion 20 7 18 1 0.000 +1 0.000 -2 0.000 +3",
2526 "torsion 1 15 34 15 0.000 +1 -7.000 -2 0.340 +3",
2527 //
2528 "torsion 1 15 37 7 -2.000 +1 4.000 -2 0.000 +3",
2529 "torsion 1 15 37 20 .000 +1 2.000 -2 0.000 +3",
2530 "torsion 7 15 37 20 .000 +1 2.000 -2 0.000 +3",
2531 "torsion 20 15 37 7 .000 +1 2.000 -2 0.000 +3",
2532 "torsion 20 15 37 20 .000 +1 2.000 -2 0.000 +3",
2533 "torsion 20 7 37 20 .000 +1 10.000 -2 0.000 +3",
2534 //
2535 "torsion 2 2 34 2 -0.600 +1 0.600 -2 0.000 +3",
2536 "torsion 5 2 34 2 0.000 +1 0.600 -2 0.000 +3",
2537 "torsion 1 34 34 1 0.000 +1 -11.500 -2 0.467 +3",
2538 "torsion 2 2 34 34 -0.600 +1 0.600 -2 -0.400 +3",
2539 "torsion 1 34 34 2 0.000 +1 -7.600 -2 1.400 +3",
2540 "torsion 34 2 34 2 0.000 +1 0.600 -2 -0.400 +3",
2541 "torsion 5 2 34 34 -0.600 +1 0.600 -2 -0.400 +3",
2542 "torsion 2 2 34 1 -1.800 +1 1.000 -2 -0.700 +3",
2543 "torsion 5 2 34 1 0.000 +1 1.000 -2 0.000 +3",
2544 "torsion 2 2 46 2 0.000 +1 0.000 -2 1.300 +3",
2545 "torsion 38 3 6 1 -1.660 +1 8.980 -2 0.000 +3",
2546 "torsion 38 3 6 20 0.000 +1 0.000 -2 0.000 +3",
2547 "torsion 2 2 19 19 -0.440 +1 -0.240 -2 0.060 +3",
2548 "torsion 1 19 19 1 0.000 +1 0.000 -2 0.633 +3",
2549 "torsion 1 19 19 2 0.070 +1 0.270 -2 0.093 +3",
2550 "torsion 1 2 19 2 -0.440 +1 -0.240 -2 0.060 +3",
2551 "torsion 2 2 15 2 0.000 +1 1.400 -2 0.400 +3",
2552 "torsion 7 3 6 2 -3.400 +1 9.000 -2 0.000 +3",
2553 "torsion 1 6 8 20 -6.000 +1 10.000 -2 0.000 +3",
2554 "torsion 5 6 8 20 -6.000 +1 10.000 -2 0.000 +3",
2555 "torsion 1 2 37 23 -0.950 +1 17.950 -2 1.100 +3 ",
2556 "torsion 1 2 37 1 -1.900 +1 17.800 -2 0.000 +3",
2557 "torsion 5 2 37 1 0.000 +1 16.900 -2 1.600 +3",
2558 "torsion 5 2 37 5 0.000 +1 16.900 -2 1.600 +3",
2559 "torsion 2 2 37 1 -1.090 +1 17.950 -2 0.000 +3",
2560 "torsion 2 2 2 37 1.550 +1 1.000 -2 1.060 +3",
2561 "torsion 5 2 2 37 0.000 +1 15.000 -2 0.000 +3",
2562 "torsion 2 2 37 2 1.000 +1 10.000 -2 0.000 +3",
2563 "torsion 1 2 56 5 0.000 +1 0.000 -2 0.540 +3",
2564 "torsion 1 2 56 56 0.000 +1 0.000 -2 0.200 +3",
2565 "torsion 1 56 56 1 0.200 +1 0.270 -2 0.093 +3",
2566 "torsion 1 56 56 2 0.170 +1 0.270 -2 0.093 +3",
2567 "torsion 1 56 56 5 0.000 +1 0.000 -2 0.267 +3",
2568 "torsion 1 56 56 56 0.000 +1 0.000 -2 0.093 +3",
2569 "torsion 5 56 56 5 0.000 +1 0.000 -2 0.237 +3",
2570 "torsion 5 56 56 6 0.0000 +1 0.0000 -2 0.180 +3 ",
2571 "torsion 2 56 56 5 0.000 +1 0.000 -2 0.500 +3",
2572 "torsion 56 2 56 5 0.000 +1 0.000 -2 0.540 +3",
2573 "torsion 2 2 56 5 0.000 +1 0.000 -2 -0.240 +3",
2574 "torsion 5 2 56 5 0.000 +1 0.000 -2 0.520 +3",
2575 "torsion 3 9 56 5 0.0000 +1 0.0000 -2 0.0100 +3 ",
2576 "torsion 3 56 56 5 0.0000 +1 0.0000 -2 0.1800 +3 ",
2577 "torsion 5 3 9 56 1.1000 +1 3.8000 -2 0.0000 +3 ",
2578 "torsion 5 19 56 5 0.0000 +1 0.0000 -2 0.2760 +3 ",
2579 "torsion 5 19 56 56 0.0000 +1 0.0000 -2 0.2100 +3 ",
2580 "torsion 5 22 56 1 0.0000 +1 0.0000 -2 0.2800 +3 ",
2581 "torsion 5 22 56 5 0.0000 +1 0.0000 -2 0.6900 +3 ",
2582 "torsion 5 22 22 56 0.0000 +1 0.0000 -2 0.1200 +3 ",
2583 "torsion 5 22 56 56 0.0000 +1 0.0000 -2 0.2670 +3 ",
2584 "torsion 56 6 56 5 0.0000 +1 0.0000 -2 0.5300 +3",
2585 "torsion 1 3 48 1 0.0000 +1 15.0000 -2 0.0000 +3 ",
2586 "torsion 7 3 48 1 0.0000 +1 15.0000 -2 0.0000 +3 ",
2587 //
2588 "torsion 2 2 56 56 -0.7000 +1 0.2400 -2 0.0600 +3 ",
2589 "torsion 2 56 56 2 0.2000 +1 0.2700 -2 1.5300 +3 ",
2590 "torsion 2 56 56 56 0.0000 +1 0.0000 -2 1.9000 +3 ",
2591 "torsion 5 56 56 8 0.0000 +1 0.0000 -2 0.3740 +3 ",
2592 "torsion 5 56 56 19 0.0000 +1 0.0000 -2 0.6000 +3 ",
2593 "torsion 5 56 56 22 0.0000 +1 0.0000 -2 0.1670 +3 ",
2594 "torsion 5 56 56 56 0.000 +1 0.000 -2 0.267 +3",
2595 "torsion 7 3 56 5 -0.1540 +1 0.0440 -2 -0.0860 +3 ",
2596 "torsion 7 3 9 56 -0.5000 +1 4.0000 -2 0.0000 +3 ",
2597 "torsion 7 3 56 56 -0.4570 +1 1.1060 -2 -0.1600 +3 ",
2598 "torsion 22 22 56 5 0.0000 +1 0.0000 -2 0.1200 +3 ",
2599 "torsion 23 8 56 5 0.1210 +1 -0.6480 -2 0.1990 +3 ",
2600 "torsion 56 3 56 5 0.0000 +1 0.0000 -2 0.1300 +3 ",
2601 "torsion 56 8 56 5 0.0000 +1 0.0000 -2 0.5630 +3 ",
2602 "torsion 56 19 56 5 0.0000 +1 0.0000 -2 0.1950 +3 ",
2603 "torsion 56 56 2 5 0.000 +1 0.000 -2 0.010 +3",
2604 "torsion 5 2 56 56 0.000 +1 0.000 -2 0.010 +3",
2605 "torsion 5 56 56 57 0.000 +1 0.000 -2 0.500 +3",
2606 "torsion 5 56 57 2 0.000 +1 0.000 -2 -0.240 +3",
2607 "torsion 5 56 57 56 0.000 +1 0.000 -2 0.520 +3",
2608 "torsion 5 56 57 57 0.000 +1 0.000 -2 -0.240 +3",
2609 "torsion 5 57 57 56 0.000 +1 15.000 -2 0.000 +3",
2610 "torsion 5 57 57 5 0.000 +1 15.000 -2 0.000 +3",
2611 "torsion 56 56 57 2 -0.700 +1 0.240 -2 0.060 +3",
2612 "torsion 56 56 57 5 0.000 +1 0.000 -2 0.010 +3",
2613 "torsion 5 56 57 5 0.000 +1 0.000 -2 0.520 +3",
2614 "torsion 5 57 57 57 0.000 +1 15.000 -2 0.000 +3",
2615 //
2616 //
2617 // 4 MEMBERED RING Torsions
2618 //
2619 "torsion4 1 1 1 1 0.200 +1 0.270 -2 1.533 +3",
2620 "torsion4 56 56 56 56 0.200 +1 0.270 -2 1.533 +3",
2621 "torsion4 56 56 56 57 0.000 +1 0.000 -2 1.900 +3",
2622 "torsion4 56 56 57 56 0.000 +1 0.030 -2 0.900 +3",
2623 "torsion4 57 56 56 57 0.200 +1 0.270 -2 1.533 +3",
2624 "torsion4 56 57 57 56 -0.100 +1 15.000 -2 0.000 +3",
2625 "torsion4 56 56 57 57 -0.700 +1 0.240 -2 0.060 +3",
2626 "torsion4 57 57 57 57 0.000 +1 15.000 -2 1.000 +3",
2627 "torsion4 1 1 1 56 0.1850 +1 0.1700 -2 0.4950 +3 ",
2628 "torsion4 1 1 56 5 0.0000 +1 0.0000 -2 0.2800 +3 ",
2629 "torsion4 1 1 56 56 0.1850 +1 0.1700 -2 0.4950 +3 ",
2630 "torsion4 1 8 56 1 0.9580 +1 -0.1550 -2 0.7660 +3 ",
2631 "torsion4 1 8 56 56 0.9580 +1 -0.1550 -2 0.7660 +3 ",
2632 "torsion4 1 19 56 5 0.0000 +1 0.0000 -2 0.3000 +3 ",
2633 "torsion4 1 19 56 56 0.0000 +1 0.0000 -2 0.3000 +3 ",
2634 "torsion4 1 56 56 1 0.1850 +1 0.1700 -2 0.4950 +3 ",
2635 "torsion4 1 56 56 5 0.0000 +1 0.0000 -2 0.2800 +3 ",
2636 "torsion4 1 56 56 6 0.0000 +1 0.0000 -2 0.1500 +3 ",
2637 "torsion4 1 56 56 8 -0.3020 +1 0.6960 -2 0.4990 +3 ",
2638 "torsion4 1 56 56 22 0.1850 +1 0.1700 -2 0.4950 +3 ",
2639 "torsion4 1 56 56 56 0.1850 +1 0.1700 -2 0.4950 +3 ",
2640 "torsion4 2 2 56 56 -0.700 +1 0.240 -2 0.060 +3",
2641 "torsion4 2 56 56 2 0.200 +1 0.270 -2 1.530 +3",
2642 "torsion4 2 56 2 56 0.000 +1 0.000 -2 0.300 +3",
2643 "torsion4 2 56 2 2 0.000 +1 0.000 -2 0.600 +3",
2644 "torsion4 2 56 56 56 0.000 +1 0.000 -2 1.900 +3",
2645 "torsion4 3 56 56 6 0.100 +1 0.000 -2 1.500 +3",
2646 "torsion4 3 56 56 56 0.200 +1 0.270 -2 1.533 +3",
2647 "torsion4 6 56 56 56 0.130 +1 0.000 -2 1.500 +3",
2648 "torsion4 56 6 56 56 0.130 +1 0.000 -2 1.500 +3",
2649 "torsion4 56 6 56 1 0.0000 +1 0.0000 -2 0.4000 +3 ",
2650 "torsion4 56 6 56 1 0.6000 +1 0.2000 -2 0.4670 +3 ",
2651 "torsion4 8 56 56 56 0.100 +1 0.400 -2 2.500 +3",
2652 "torsion4 15 56 56 56 0.000 +1 -0.100 -2 1.100 +3",
2653 "torsion4 19 56 56 56 0.0000 +1 0.0000 -2 0.6500 +3 ",
2654 "torsion4 22 22 56 1 0.1850 +1 0.1700 -2 0.4950 +3 ",
2655 "torsion4 22 22 22 56 0.2000 +1 0.2700 -2 0.0930 +3 ",
2656 "torsion4 22 22 56 56 0.3000 +1 0.0000 -2 0.4500 +3 ",
2657 "torsion4 22 56 56 22 0.200 +1 0.270 -2 1.533 +3",
2658 "torsion4 23 8 56 56 0.0730 +1 -0.4220 -2 0.3270 +3 ",
2659 "torsion4 56 2 2 56 -0.100 +1 15.000 -2 0.000 +3",
2660 "torsion4 56 2 56 56 0.000 +1 0.030 -2 0.900 +3",
2661 "torsion4 56 3 6 56 -2.500 +1 1.390 -2 0.000 +3",
2662 "torsion4 56 8 56 1 0.9580 +1 -0.1550 -2 0.7660 +3 ",
2663 "torsion4 56 22 22 22 0.200 +1 0.270 -2 1.533 +3",
2664 "torsion4 56 22 22 56 0.2000 +1 0.2700 -2 0.0930 +3 ",
2665 "torsion4 56 8 56 56 0.9580 +1 -0.1550 -2 0.7660 +3 ",
2666 "torsion4 56 15 15 56 0.000 +1 -7.800 -2 -1.000 +3",
2667 "torsion4 56 19 56 56 0.1000 +1 0.0000 -2 0.1500 +3 ",
2668 "torsion4 56 56 3 56 0.550 +1 -0.180 -2 0.400 +3",
2669 "torsion4 56 56 3 6 0.100 +1 0.000 -2 1.500 +3",
2670 "torsion4 56 56 6 56 0.130 +1 0.000 -2 1.500 +3",
2671 "torsion4 56 56 6 3 0.100 +1 0.000 -2 1.500 +3",
2672 "torsion4 56 56 15 56 0.000 +1 -0.100 -2 1.100 +3",
2673 "torsion4 56 56 56 19 0.000 +1 0.000 -2 1.600 +3",
2674 "torsion4 56 56 19 56 0.000 +1 0.000 -2 1.600 +3",
2675 "torsion4 56 56 22 22 0.200 +1 0.270 -2 1.533 +3",
2676 //
2677 // generalized torsion parameters go after here
2678 //
2679 "torsion 0 1 1 9 0.000 +1 0.000 -2 0.300 +3",
2680 "torsion 0 1 1 25 0.000 +1 0.000 -2 0.400 +3",
2681 "torsion 0 1 1 34 0.000 +1 0.000 -2 0.000 +3",
2682 "torsion 0 1 3 22 0.000 +1 0.000 -2 0.500 +3",
2683 "torsion 0 1 6 19 0.000 +1 0.000 -2 0.400 +3",
2684 "torsion 0 1 15 34 0.000 +1 0.000 -2 0.270 +3",
2685 "torsion 0 1 22 2 0.000 +1 0.000 -2 0.500 +3",
2686 "torsion 0 1 34 2 0.000 +1 0.000 -2 0.500 +3",
2687 "torsion 0 1 34 34 0.000 +1 0.000 -2 0.267 +3",
2688 "torsion 0 2 2 4 0.000 +1 15.000 -2 0.000 +3",
2689 "torsion 0 2 2 15 0.000 +1 15.000 -2 2.000 +3",
2690 "torsion 0 2 2 34 0.000 +1 16.250 -2 2.000 +3",
2691 "torsion 0 2 9 3 0.000 +1 2.300 -2 0.000 +3",
2692 "torsion 2 2 9 0 0.000 +1 2.300 -2 0.000 +3",
2693 "torsion 9 2 9 0 0.000 +1 3.500 -2 0.000 +3",
2694 "torsion 1 2 15 0 0.000 +1 0.800 -2 0.000 +3",
2695 "torsion 0 2 22 1 0.000 +1 0.000 -2 0.500 +3",
2696 "torsion 0 2 37 20 0.000 +1 0.000 -2 0.000 +3",
2697 "torsion 0 2 42 20 0.000 +1 5.000 -2 0.000 +3",
2698 "torsion 0 3 6 20 0.000 +1 0.000 -2 0.000 +3",
2699 "torsion 0 3 38 20 0.000 +1 9.000 -2 0.000 +3",
2700 "torsion 0 3 22 22 0.000 +1 0.000 -2 0.500 +3",
2701 "torsion 0 6 29 300 0.000 +1 5.000 -2 0.000 +3",
2702 "torsion 1 6 19 0 0.000 +1 0.000 -2 0.250 +3",
2703 "torsion 7 3 6 0 0.000 +1 9.000 -2 0.000 +3",
2704 "torsion 66 3 66 0 0.000 +1 9.000 -2 0.000 +3",
2705 "torsion 1 22 30 0 0.000 +1 6.000 -2 0.000 +3",
2706 "torsion 2 22 30 0 0.000 +1 6.000 -2 0.000 +3",
2707 "torsion 5 22 30 0 0.000 +1 6.000 -2 0.000 +3",
2708 "torsion 0 15 15 20 0.000 +1 0.000 -2 0.000 +3",
2709 "torsion 1 6 26 0 0.000 +1 8.000 -2 0.000 +3",
2710 "torsion 21 6 26 0 0.000 +1 8.000 -2 0.000 +3",
2711 "torsion 20 7 18 0 0.000 +1 0.500 -2 0.000 +3",
2712 "torsion 1 8 26 0 0.000 +1 11.000 -2 0.000 +3",
2713 "torsion 23 8 26 0 0.000 +1 11.000 -2 0.000 +3",
2714 "torsion 1 15 26 0 0.000 +1 10.000 -2 0.000 +3",
2715 "torsion 5 15 26 0 0.000 +1 10.500 -2 0.000 +3",
2716 "torsion 2 2 26 0 0.000 +1 4.000 -2 0.000 +3",
2717 "torsion 0 37 37 20 -0.500 +1 5.000 -2 0.000 +3",
2718 "torsion 0 1 1 0 0.000 +1 0.000 -2 0.350 +3",
2719 "torsion 0 1 2 0 0.400 +1 0.030 -2 0.500 +3",
2720 "torsion 0 1 3 0 0.000 +1 0.000 -2 -0.300 +3",
2721 "torsion 0 1 6 0 0.000 +1 0.000 -2 0.500 +3",
2722 "torsion 0 1 8 0 0.000 +1 0.000 -2 3.500 +3",
2723 "torsion 0 1 9 0 0.000 +1 0.000 -2 0.460 +3",
2724 "torsion 0 1 19 0 0.000 +1 0.000 -2 0.200 +3",
2725 "torsion 0 1 29 0 0.000 +1 0.300 -2 1.500 +3",
2726 "torsion 0 1 41 0 0.000 +1 0.000 -2 0.350 +3",
2727 "torsion 0 2 2 0 0.000 +1 15.000 -2 0.000 +3",
2728 "torsion 0 2 3 0 0.000 +1 1.200 -2 0.000 +3",
2729 "torsion 0 2 6 0 0.000 +1 1.500 -2 0.000 +3",
2730 "torsion 0 2 9 0 0.000 +1 2.000 -2 0.000 +3",
2731 "torsion 0 2 15 0 -0.600 +1 0.600 -2 -0.400 +3",
2732 "torsion 0 2 17 0 0.000 +1 0.600 -2 0.000 +3",
2733 "torsion 0 2 18 0 -0.600 +1 0.600 -2 -0.400 +3",
2734 "torsion 0 2 19 0 0.000 +1 0.000 -2 0.450 +3",
2735 "torsion 0 2 29 0 0.000 +1 3.100 -2 0.000 +3",
2736 "torsion 0 2 30 0 0.000 +1 4.000 -2 0.000 +3",
2737 "torsion 0 2 37 0 0.000 +1 10.000 -2 0.000 +3",
2738 "torsion 0 2 40 0 0.000 +1 1.000 -2 0.000 +3",
2739 "torsion 0 2 41 0 0.000 +1 10.000 -2 0.000 +3",
2740 "torsion 0 2 46 0 0.000 +1 10.000 -2 0.000 +3",
2741 "torsion 0 2 48 0 0.000 +1 2.500 -2 0.000 +3",
2742 "torsion 0 2 57 0 0.000 +1 15.000 -2 0.000 +3",
2743 "torsion 0 3 6 0 0.000 +1 1.400 -2 0.000 +3",
2744 "torsion 0 3 7 0 0.000 +1 20.000 -2 0.000 +3",
2745 "torsion 0 3 3 0 0.000 +1 3.000 -2 0.000 +3",
2746 "torsion 0 3 9 0 0.000 +1 4.500 -2 0.000 +3",
2747 "torsion 0 3 29 0 0.000 +1 2.000 -2 0.000 +3",
2748 "torsion 0 3 30 0 0.000 +1 2.000 -2 0.000 +3",
2749 "torsion 0 3 37 0 0.000 +1 5.000 -2 0.000 +3",
2750 "torsion 0 3 40 0 0.000 +1 1.000 -2 0.000 +3",
2751 "torsion 0 3 42 0 0.000 +1 20.000 -2 0.000 +3",
2752 "torsion 0 3 46 0 0.000 +1 10.000 -2 0.000 +3",
2753 "torsion 0 3 48 0 0.000 +1 15.000 -2 0.000 +3",
2754 "torsion 0 3 66 0 0.000 +1 10.000 -2 0.000 +3",
2755 "torsion 0 4 4 0 0.000 +1 0.000 -2 0.000 +3",
2756 "torsion 0 6 25 0 0.000 +1 0.000 -2 0.770 +3",
2757 "torsion 0 6 29 0 0.000 +1 3.000 -2 0.000 +3",
2758 "torsion 0 6 30 0 0.000 +1 15.000 -2 0.000 +3",
2759 "torsion 0 6 37 0 0.000 +1 15.000 -2 0.000 +3",
2760 "torsion 0 7 23 0 0.000 +1 0.000 -2 0.000 +3",
2761 "torsion 0 7 25 0 0.000 +1 0.000 -2 0.770 +3",
2762 "torsion 0 7 41 0 0.000 +1 20.000 -2 0.000 +3",
2763 "torsion 0 8 8 0 0.000 +1 0.000 -2 1.000 +3",
2764 "torsion 0 8 18 0 0.000 +1 0.000 -2 2.000 +3",
2765 "torsion 0 9 9 0 0.000 +1 14.000 -2 0.000 +3",
2766 "torsion 0 9 15 0 0.000 +1 4.000 -2 0.000 +3",
2767 "torsion 0 9 18 0 0.000 +1 0.000 -2 2.000 +3",
2768 "torsion 0 9 26 0 0.000 +1 7.000 -2 0.000 +3",
2769 "torsion 0 9 30 0 0.000 +1 15.000 -2 0.000 +3",
2770 "torsion 0 9 37 0 0.000 +1 6.000 -2 0.000 +3",
2771 "torsion 0 15 15 0 0.000 +1 -7.600 -2 1.700 +3",
2772 "torsion 0 15 37 0 0.000 +1 -7.600 -2 1.700 +3",
2773 "torsion 0 19 19 0 0.000 +1 0.000 -2 0.300 +3",
2774 "torsion 0 22 22 0 0.200 +1 0.200 -2 0.000 +3",
2775 "torsion 0 35 35 0 0.000 +1 -8.000 -2 0.000 +3",
2776 "torsion 0 37 37 0 0.500 +1 15.000 -2 0.000 +3",
2777 "torsion 0 41 48 0 0.000 +1 15.000 -2 0.000 +3",
2778 "torsion 0 41 42 0 0.000 +1 20.000 -2 0.000 +3",
2779 "torsion 0 41 66 0 0.000 +1 10.000 -2 0.000 +3",
2780 "torsion 0 46 63 0 0.000 +1 0.000 -2 0.000 +3",
2781 "torsion 0 57 57 0 0.000 +1 15.000 -2 0.000 +3",
2782 "torsion 0 0 9 300 0.0 +1 0. -2 0.0 +3 00NMet",
2783 //
2784 //
2785 //
2786 // ## OUT-OF-PLANE BENDING PARAMETERS (in MMX program)
2787 //
2788 "opbend 0 2 1 0 0.600",
2789 "opbend 0 2 2 0 0.600",
2790 "opbend 0 2 3 0 0.600",
2791 "opbend 0 2 4 0 0.600",
2792 "opbend 0 2 5 0 0.600",
2793 "opbend 0 2 6 0 0.600",
2794 "opbend 0 2 7 0 0.600",
2795 "opbend 0 2 8 0 0.600",
2796 "opbend 0 2 9 0 0.800",
2797 "opbend 0 2 15 0 0.600",
2798 "opbend 0 2 29 0 0.600",
2799 "opbend 0 2 30 0 0.600",
2800 "opbend 0 2 37 0 0.600",
2801 "opbend 0 2 38 0 0.600",
2802 "opbend 0 2 41 0 0.600",
2803 "opbend 0 2 48 0 0.600",
2804 "opbend 0 3 1 0 0.600",
2805 "opbend 0 3 2 0 0.600",
2806 "opbend 0 3 3 0 0.600",
2807 "opbend 0 3 4 0 0.600",
2808 "opbend 0 3 5 0 0.600",
2809 "opbend 0 3 6 0 0.600",
2810 "opbend 0 3 7 0 0.600",
2811 "opbend 0 3 8 0 0.600",
2812 "opbend 0 3 9 0 0.600",
2813 "opbend 0 3 66 0 0.600",
2814 "opbend 0 7 3 0 0.600",
2815 "opbend 0 7 20 0 0.100",
2816 "opbend 0 9 1 0 0.140",
2817 "opbend 0 9 2 0 0.140 ",
2818 "opbend 0 9 3 0 0.140",
2819 "opbend 0 9 4 0 0.140",
2820 "opbend 0 9 5 0 0.140 ",
2821 "opbend 0 9 6 0 0.140",
2822 "opbend 0 9 7 0 0.140",
2823 "opbend 0 9 8 0 0.140",
2824 "opbend 0 9 9 0 0.140",
2825 "opbend 0 9 23 0 0.140 ",
2826 "opbend 0 9 37 0 0.140 ",
2827 "opbend 0 2 19 0 0.600",
2828 "opbend 0 2 25 0 0.600",
2829 "opbend 0 2 67 0 0.600",
2830 "opbend 0 2 22 0 0.600",
2831 "opbend 0 3 22 0 0.600",
2832 "opbend 0 6 3 0 0.300",
2833 "opbend 0 15 2 0 0.200",
2834 "opbend 0 15 20 0 0.100",
2835 "opbend 0 15 37 0 0.200",
2836 "opbend 0 30 30 0 0.600",
2837 "opbend 0 37 1 0 0.140",
2838 "opbend 0 37 2 0 0.140",
2839 "opbend 0 37 9 0 0.140",
2840 "opbend 0 37 15 0 0.140",
2841 "opbend 0 37 20 0 0.140",
2842 "opbend 0 37 37 0 0.140",
2843 "opbend 0 38 20 0 0.140",
2844 "opbend 0 41 2 0 0.400",
2845 "opbend 0 41 24 0 0.400",
2846 "opbend 0 41 66 0 0.400",
2847 "opbend 0 48 2 0 0.600",
2848 "opbend 0 48 5 0 0.600",
2849 "opbend 0 57 1 0 0.600",
2850 "opbend 0 57 2 0 0.600",
2851 "opbend 0 57 3 0 0.600",
2852 "opbend 0 57 4 0 0.600",
2853 "opbend 0 57 5 0 0.600",
2854 "opbend 0 57 6 0 0.600",
2855 "opbend 0 57 7 0 0.600",
2856 "opbend 0 57 8 0 0.600",
2857 "opbend 0 57 9 0 0.600",
2858 "opbend 0 66 3 0 0.200",
2859 "opbend 0 66 20 0 0.200",
2860 "opbend 0 66 41 0 0.200",
2861 "opbend 0 2 0 0 0.600",
2862 "opbend 0 3 0 0 0.800",
2863 "opbend 0 9 0 0 0.450",
2864 "opbend 0 6 0 0 0.300",
2865 "opbend 0 15 0 0 0.400",
2866 "opbend 0 26 0 0 0.600",
2867 "opbend 0 29 0 0 0.200", // 0.200
2868 "opbend 0 30 0 0 0.600", // 0.140
2869 "opbend 0 37 0 0 0.140",
2870 "opbend 0 40 0 0 0.600",
2871 "opbend 0 48 48 0 0.600",
2872 "opbend 0 48 0 0 0.010",
2873 "opbend 0 300 0 0 0.600",
2874 "opbend 0 301 0 0 0.600",
2875 "opbend 0 302 0 0 0.600",
2876 "opbend 0 61 0 0 .8", //added for metals
2877 //
2878 //
2879 // STRETCH-BEND PARAMETERS
2880 //
2881 "strbnd 0 1 0 0.120 0.090 0.000",
2882 "strbnd 0 2 0 0.120 0.090 0.000",
2883 "strbnd 0 3 0 0.120 0.090 0.000",
2884 "strbnd 0 4 0 0.120 0.090 0.000",
2885 "strbnd 0 6 0 0.120 0.090 0.000",
2886 "strbnd 0 8 0 0.120 0.090 0.000",
2887 "strbnd 0 9 0 0.120 0.090 0.000",
2888 "strbnd 0 15 0 0.250 -0.400 0.000",
2889 "strbnd 0 16 0 0.250 -0.400 0.000",
2890 "strbnd 0 17 0 0.250 -0.400 0.000",
2891 "strbnd 0 18 0 0.250 -0.400 0.000",
2892 "strbnd 0 19 0 0.200 0.060 0.000",
2893 "strbnd 0 22 0 0.120 0.090 0.000",
2894 "strbnd 0 25 0 0.200 0.060 0.000",
2895 "strbnd 0 26 0 0.120 0.090 0.000",
2896 "strbnd 0 27 0 0.120 0.090 0.000",
2897 "strbnd 0 29 0 0.120 0.090 0.000",
2898 "strbnd 0 30 0 0.120 0.090 0.000",
2899 "strbnd 0 34 0 0.250 0.000 0.000",
2900 "strbnd 0 37 0 0.120 0.090 0.000",
2901 "strbnd 0 38 0 0.120 0.090 0.000",
2902 "strbnd 0 39 0 0.120 0.090 0.000",
2903 "strbnd 0 41 0 0.120 0.090 0.000",
2904 "strbnd 0 48 0 0.120 0.090 0.000",
2905 "strbnd 0 67 0 0.200 0.060 0.000",
2906 //
2907 // Start of Pi Parameters
2908 //
2909 //
2910 "picorrect 0.099708 0.05899 0.21394 0.14318 1.05094 1.44214",
2911 //
2912 // Pi atom parameters
2913 // q ionize repulsion
2914 // emz zor zz w1 w2 w3 qp
2915 "piatom 2 1.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4",
2916 "piatom 3 1.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4",
2917 "piatom 4 1.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4",
2918 "piatom 6 2.0 -17.600 16.342 4.55 4.55 -0.530 19.342 -58.011 6",
2919 "piatom 7 1.0 -17.210 14.520 4.55 4.55 -0.575 18.748 -56.187 6",
2920 "piatom 9 2.0 -13.145 17.210 3.84 3.90 1.301 6.9425 -35.698 5",
2921 "piatom 10 1.0 -14.120 12.340 3.84 3.90 1.153 4.193 -19.800 5",
2922 "piatom 15 2.383 -15.800 11.920 3.452 3.90 1.301 2.528 -16.549 6 ",
2923 //piatom 15 2.0 -15.800 11.920 3.842 3.90 1.301 2.528 -17.698 6
2924 "piatom 29 1.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4",
2925 "piatom 30 0.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4",
2926 "piatom 37 1.0 -14.120 12.340 3.84 3.90 1.153 4.193 -19.800 5",
2927 "piatom 38 1.0 -14.120 12.340 3.84 3.90 1.153 4.193 -19.800 6",
2928 "piatom 41 2.0 -13.140 17.210 3.84 3.90 1.301 6.9425 -35.698 5",
2929 "piatom 42 2.0 -17.210 14.520 4.55 4.55 -0.575 18.748 -56.187 6",
2930 "piatom 46 1.0 -17.600 16.342 4.55 4.55 -0.530 19.342 -58.011 6",
2931 "piatom 48 2.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4",
2932 "piatom 57 1.0 -11.160 11.080 3.25 3.25 0.841 5.486 -15.172 4",
2933 "piatom 66 1.5 -17.210 14.520 4.55 4.55 -0.575 18.748 -56.187 6",
2934 //
2935 // STRETCHING PARAMETERS
2936 // BOND KS L0 BOND MOM SSLOPE TSLOPE
2937 //
2938 "pibond 2 2 9.600 1.337 0.000 4.600 0.176",
2939 //pibond 2 2 8.172 1.3404 0.000 4.583 0.2412 0.3794
2940 "pibond 2 3 9.600 1.351 0.000 4.600 0.166",
2941 "pibond 2 4 11.200 1.310 0.200 7.790 0.156",
2942 "pibond 2 6 10.8 1.20 0.000 4.600 0.200 ",
2943 "pibond 2 9 10.3 1.325 0.000 4.600 0.130 ",
2944 "pibond 2 15 8.000 1.610 0.000 4.000 0.170",
2945 "pibond 2 29 9.600 1.337 0.000 4.600 0.176",
2946 "pibond 2 30 9.600 1.337 0.000 4.600 0.176",
2947 "pibond 2 37 10.3 1.300 0.70 4.600 0.200 ",
2948 "pibond 2 38 8.000 1.610 0.000 4.000 0.170",
2949 "pibond 2 46 10.8 1.200 0.000 4.600 0.200 ",
2950 "pibond 2 41 9.0 1.325 2.000 4.600 0.130 ",
2951 "pibond 2 42 10.800 1.208 0.300 4.600 0.105",
2952 "pibond 2 46 6.000 1.355 0.000 4.600 0.200",
2953 "pibond 2 48 9.600 1.337 0.000 4.600 0.176",
2954 "pibond 2 57 9.600 1.337 0.000 4.600 0.176",
2955 //
2956 "pibond 3 3 9.600 1.380 0.000 4.600 0.166",
2957 "pibond 3 4 10.000 1.310 0.000 4.600 0.166",
2958 "pibond 3 6 10.8 1.200 0.40 4.600 0.200 ",
2959 "pibond 3 7 7.924 1.1948 0.000 4.810 0.1955 0.0690",
2960 //pibond 3 7 10.8 1.208 0.10 4.600 0.105
2961 "pibond 3 9 9.604 1.2877 0.000 2.243 0.1693 -0.0174",
2962 //pibond 3 9 10.3 1.345 0.80 4.600 0.130
2963 "pibond 3 15 8.000 1.610 0.000 4.000 0.170",
2964 "pibond 3 29 4.600 1.460 0.300 4.600 0.166",
2965 "pibond 3 30 4.600 1.500 0.300 4.600 0.166",
2966 "pibond 3 37 10.1 1.270 1.800 4.600 0.130 ",
2967 "pibond 3 42 10.8 1.205 0.10 4.600 0.180 ",
2968 "pibond 3 46 5.050 1.560 0.300 4.600 0.200",
2969 "pibond 3 48 9.600 1.320 0.000 4.600 0.166",
2970 "pibond 3 66 10.8 1.208 0.10 4.600 0.105 ",
2971 //
2972 "pibond 4 4 15.600 1.200 0.000 8.600 0.200",
2973 "pibond 4 5 5.9 1.060 0.0 0.000 0.000 ",
2974 "pibond 4 6 10.8 1.200 0.000 4.600 0.200 ",
2975 "pibond 4 9 10.3 1.330 0.000 4.600 0.130 ",
2976 "pibond 4 10 18.5 1.164 0.1 4.600 0.130 ",
2977 "pibond 4 29 7.800 1.400 0.750 4.600 0.125",
2978 "pibond 4 30 10.800 1.400 0.000 4.600 0.125",
2979 "pibond 4 42 7.800 1.300 0.300 4.600 0.200",
2980 "pibond 4 48 8.000 1.360 0.000 4.600 0.166",
2981 "pibond 4 57 11.200 1.310 0.200 7.790 0.156",
2982 //
2983 "pibond 6 6 7.810 1.470 0.000 4.600 0.150",
2984 "pibond 6 9 7.810 1.470 0.000 4.600 0.150",
2985 "pibond 6 28 7.200 0.972 1.000 4.600 0.200",
2986 "pibond 6 29 5.500 1.380 0.000 4.600 0.200",
2987 "pibond 6 30 9.000 1.210 0.000 4.600 0.166",
2988 //pibond 6 37 7.800 1.315 0.350 4.600 0.100
2989 "pibond 6 37 7.960 1.0388 0.000 4.714 0.4332 -0.0230",
2990 "pibond 7 37 14.145 1.1979 -1.000 11.324 0.3053 0.0009",
2991 //
2992 "pibond 7 9 9.130 1.220 0.000 4.600 0.150",
2993 //pibond 7 37 10.800 1.140 1.000 4.600 0.270
2994 "pibond 7 41 10.800 1.150 2.000 4.600 0.150",
2995 //
2996 "pibond 9 9 6.100 1.350 0.000 4.600 0.150",
2997 "pibond 9 30 10.000 1.290 0.000 4.600 0.130",
2998 "pibond 9 37 10.0 1.320 0.750 4.600 0.150 ",
2999 "pibond 15 37 8.039 1.5257 0.000 4.790 0.2188 0.0136",
3000 //pibond 15 37 8.000 1.575 0.000 4.000 0.170
3001 "pibond 29 29 10.0 1.340 0. 4.6 0.",
3002 "pibond 29 37 10.3 1.300 0.70 4.600 0.200 ",
3003 "pibond 29 42 5.000 1.410 0.440 0.010 0.001",
3004 "pibond 37 37 10.000 1.254 0.000 4.600 0.200",
3005 "pibond 37 42 10.000 1.200 1.000 4.600 0.150",
3006 "pibond 30 30 9.600 1.337 0.000 4.600 0.176",
3007 "pibond 48 48 9.600 1.337 0.000 4.600 0.176",
3008 "pibond 41 42 10.800 1.150 2.000 4.600 0.150",
3009 "pibond 41 66 10.800 1.150 2.000 4.600 0.150",
3010 "pibond 57 57 9.600 1.337 0.000 4.600 0.176",
3011 //
3012 // BENDING PARAMETERS
3013 // ANGLE KS TYPE-1 TYPE-2 TYPE-
3014 // (-CR2-) (-CRH-) (-CH2-)
3015 //
3016 "piangle 2 2 2 0.530 120.000 0.000 0.000",
3017 "piangle 2 2 57 0.430 120.000 0.000 0.000",
3018 "piangle 2 57 57 0.430 120.000 0.000 0.000",
3019 "piangle 57 57 57 0.430 120.000 0.000 0.000",
3020 "piangle 2 2 5 0.360 120.000 120.500 0.000",
3021 "piangle 5 57 57 0.360 120.000 120.500 0.000",
3022 "piangle 5 2 57 0.360 120.000 120.500 0.000",
3023 "piangle 1 6 2 0.770 120.000 0.000 0.000",
3024 "piangle 1 6 3 0.770 120.000 0.000 0.000",
3025 "piangle 2 6 2 0.770 120.0 0.000 0.000",
3026 "piangle 2 6 3 0.770 120.00 0.000 0.000",
3027 "piangle 2 6 5 0.770 120.000 0.000 0.000",
3028 "piangle 3 6 5 0.300 120.000 0.000 0.000",
3029 "piangle 3 6 3 0.770 120.000 0.000 0.000",
3030 "piangle 3 6 24 0.300 120.000 0.000 0.000",
3031 "piangle 2 37 2 6.373 133.767 0.000 0.000 ",
3032 "piangle 2 37 20 3.977 123.172 0.000 0.000 ",
3033 "piangle 0 2 0 0.77 120. 0. 0.",
3034 "piangle 0 3 0 0.5 120. 0. 0.",
3035 "piangle 0 4 0 0.150 180.000 0.000 0.000",
3036 "piangle 0 6 0 0.5 120. 0. 0.",
3037 "piangle 0 7 0 0.5 120. 0. 0.",
3038 "piangle 0 9 0 0.77 120. 0. 0.",
3039 "piangle 0 10 20 0.15 180. 0. 0.",
3040 "piangle 0 29 0 0.44 120. 0. 0.",
3041 "piangle 0 30 0 0.10 120. 0. 0.",
3042 "piangle 0 37 0 0.45 120. 0. 0.",
3043 "piangle 0 38 0 0.5 120. 0. 0.",
3044 "piangle 4 46 20 0.2 180. 0. 0.",
3045 "piangle 0 46 0 0.4 120. 0. 0.",
3046 "piangle 0 48 0 0.10 120. 0. 0.",
3047 "piangle 0 41 0 0.45 120. 0. 0.",
3048 "piangle 0 42 0 0.35 120. 0. 0.",
3049 "piangle 0 15 0 0.68 120. 0. 0.",
3050 "piangle 0 66 0 0.68 120. 0. 0.",
3051 //
3052 // TORSIONAL PARAMETERS
3053 // ANGLE V1 V2 V3
3054 //
3055 "pitorsion 1 2 2 1 -0.100 +1 12.000 -2 0.000 +3",
3056 "pitorsion 1 2 2 2 -0.270 +1 12.000 -2 0.000 +3",
3057 "pitorsion 1 2 2 5 0.000 +1 12.000 -2 0.000 +3",
3058 "pitorsion 2 2 2 2 0.000 +1 12.000 -2 1.000 +3",
3059 "pitorsion 57 57 57 57 0.000 +1 12.000 -2 1.000 +3",
3060 "pitorsion 2 2 2 57 0.000 +1 12.000 -2 1.000 +3",
3061 "pitorsion 2 2 57 57 0.000 +1 12.000 -2 1.000 +3",
3062 "pitorsion 2 57 57 2 0.000 +1 12.000 -2 1.000 +3",
3063 "pitorsion 2 2 2 5 0.000 +1 12.000 -2 0.000 +3",
3064 "pitorsion 2 57 57 5 0.000 +1 12.000 -2 0.000 +3",
3065 "pitorsion 5 2 2 5 0.000 +1 12.000 -2 0.000 +3",
3066 "pitorsion 5 57 57 5 0.000 +1 12.000 -2 0.000 +3",
3067 "pitorsion 1 2 2 3 1.000 +1 12.000 -2 0.000 +3",
3068 "pitorsion 2 2 2 3 1.000 +1 12.000 -2 0.000 +3",
3069 "pitorsion 3 2 2 3 1.000 +1 12.000 -2 0.000 +3",
3070 "pitorsion 3 2 2 5 0.000 +1 12.000 -2 0.000 +3",
3071 "pitorsion 2 2 2 9 1.000 +1 12.000 -2 0.000 +3",
3072 "pitorsion 5 2 2 9 0.000 +1 12.000 -2 0.000 +3",
3073 "pitorsion 2 2 2 37 1.550 +1 12.000 -2 1.060 +3",
3074 "pitorsion 5 2 2 37 0.000 +1 12.000 -2 0.000 +3",
3075 "pitorsion 37 2 2 37 0.000 +1 12.919 -2 0.000 -3",
3076 "pitorsion 2 2 9 23 0.000 +1 10.000 -2 0.000 -3",
3077 "pitorsion 2 2 37 2 0.000 +1 34.867 -2 0.000 -3",
3078 "pitorsion 3 2 37 2 0.000 +1 7.061 -2 0.000 -3",
3079 "pitorsion 3 2 37 20 0.000 +1 2.736 -2 0.000 -3",
3080 "pitorsion 2 2 37 20 0.000 +1 -2.159 -2 0.000 -3",
3081 "pitorsion 20 7 37 2 0.000 +1 6.000 -2 0.000 +3",
3082 "pitorsion 20 7 37 20 0.000 +1 6.000 -2 0.000 +3",
3083 "pitorsion 2 15 37 2 0.000 +1 6.000 -2 0.000 +3",
3084 "pitorsion 2 15 37 20 0.000 +1 6.000 -2 0.000 +3",
3085 "pitorsion 20 15 37 20 0.000 +1 6.000 -2 0.000 +3",
3086 //
3087 "pitorsion 0 2 2 0 0.0 +1 12.0 -2 0.0 +3",
3088 "pitorsion 0 2 3 0 0.0 +1 7.0 -2 0.0 +3",
3089 "pitorsion 0 2 4 0 0.0 +1 3.0 -2 0.0 +3",
3090 "pitorsion 0 2 6 0 0.0 +1 5.0 -2 0.0 +3",
3091 "pitorsion 0 2 9 0 0.0 +1 10.0 -2 0.0 +3",
3092 "pitorsion 0 2 15 0 0.0 +1 5.0 -2 0.0 +3",
3093 "pitorsion 0 2 29 0 0.0 +1 12.0 -2 0.0 +3",
3094 "pitorsion 0 2 30 0 0.0 +1 12.0 -2 0.0 +3",
3095 "pitorsion 0 2 37 0 0.0 +1 12.0 -2 0.0 +3",
3096 "pitorsion 0 2 38 0 0.0 +1 5.0 -2 0.0 +3",
3097 "pitorsion 0 2 41 0 0.0 +1 10.0 -2 0.0 +3",
3098 "pitorsion 0 2 42 0 0.0 +1 12.0 -2 0.0 +3",
3099 "pitorsion 0 2 48 0 0.0 +1 12.0 -2 0.0 +3",
3100 "pitorsion 0 2 57 0 0.0 +1 12.0 -2 0.0 +3",
3101 "pitorsion 0 3 3 0 0.0 +1 8.0 -2 0.0 +3",
3102 "pitorsion 0 3 6 0 0.0 +1 2.0 -2 0.0 +3",
3103 "pitorsion 0 3 7 0 0.0 +1 8.0 -2 0.0 +3",
3104 "pitorsion 0 3 9 0 0.0 +1 10.0 -2 0.0 +3",
3105 "pitorsion 0 3 15 0 0.0 +1 8.0 -2 0.0 +3",
3106 "pitorsion 0 3 29 0 0.0 +1 12.0 -2 0.0 +3",
3107 "pitorsion 0 3 30 0 0.0 +1 12.0 -2 0.0 +3",
3108 "pitorsion 0 3 37 0 0.0 +1 12.0 -2 0.0 +3",
3109 "pitorsion 0 3 48 0 0.0 +1 12.0 -2 0.0 +3",
3110 "pitorsion 0 3 57 0 0.0 +1 12.0 -2 0.0 +3",
3111 "pitorsion 0 3 66 0 0.0 +1 8.0 -2 0.0 +3",
3112 "pitorsion 0 30 30 0 0.0 +1 12.0 -2 0.0 +3",
3113 "pitorsion 0 41 66 0 0.0 +1 8.0 -2 0.0 +3",
3114 "pitorsion 0 48 48 0 0.0 +1 12.0 -2 0.0 +3",
3115 "pitorsion 0 57 57 0 0.0 +1 12.0 -2 0.0 +3",
3116 //
3117 //
3118 // HEAT PARAMETERS
3119 //
3120 // BOND ENTHALPY ENTROPY
3121 // Normal Strainless
3122 "BDHF 1 1 C-C SP3 SP3 -0.004 0.493 -16.400",
3123 "BDHF 1 2 C-C SP2 SP3 0.170 -0.105 -14.300",
3124 "BDHF 1 3 C-C SP3 SP2 C=O -3.000 -4.000 -0.600",
3125 "BDHF 1 4 C-C SP-SP3 -1.811 -1.459 999.000",
3126 "BDHF 1 5 C-H ALIPHATIC -3.205 -3.125 12.900",
3127 "BDHF 1 6 C-O ETHER & ALC. -15.668 -14.701 -4.000",
3128 "BDHF 1 8 C-N AMINE 6.117 6.839 -12.800",
3129 "BDHF 1 9 N-C AMIDE-CSP3 6.500 0.00 999.000",
3130 "BDHF 1 11 C-F -48.250 -48.30 16.900",
3131 "BDHF 1 12 C-CL -12.485 -12.270 19.700",
3132 "BDHF 1 13 C-BR -0.861 -0.562 22.650",
3133 "BDHF 1 14 C-I 11.860 12.090 24.650",
3134 "BDHF 1 15 C-S SULFIDE 4.663 4.860 -5.000",
3135 "BDHF 1 17 C-SO SULFOXIDE 4.500 0.00 0.000",
3136 "BDHF 1 18 C-SO2 Sulfone -20.000 0.00 0.000",
3137 "BDHF 1 19 C-SI 0.000 0.00 999.000",
3138 "BDHF 1 22 C-C TO CYCLO C3 -2.633 0.493 999.000",
3139 "BDHF 1 25 P-C PHOSPHINE-C 1.900 0.00 999.000",
3140 "BDHF 1 29 C-C. TO RADICAL 13.900 0.00 999.000",
3141 "BDHF 1 30 C-C+ 56.000 0.00 999.000",
3142 "BDHF 1 37 N-C IMINE-CSP3 6.500 0.00 999.000",
3143 "BDHF 1 36 C-D ALIPHATIC -2.335 0.00 3.600",
3144 "BDHF 1 41 +N-C SP3 43.500 0.00 999.000",
3145 "BDHF 1 40 C-C SP2 SP3 0.170 -0.105 -14.300",
3146 "BDHF 1 42 -O-C SP3 ALKOXID -30.400 0.00 999.000",
3147 "BDHF 1 46 +O-C SP3 50.000 0.00 999.000",
3148 "BDHF 1 48 C-C: SP3 C-C- 15.600 0.00 999.000",
3149 "BDHF 1 56 C-C SP3 SP3(C4) -0.004 0.493 -16.400",
3150 "BDHF 1 57 C-C SP2 SP3 0.170 -0.105 -14.300",
3151 "BDHF 2 2 C=C SP2 SP2 22.840 22.94 0.000",
3152 "BDHF 2 3 OC-C SP2 RE=4.5 -4.500 0.00 999.000",
3153 "BDHF 2 4 C=C SP2 SP 50.000 0.00 999.000",
3154 "BDHF 2 5 C-H OLEFINIC -3.205 -3.125 13.800",
3155 "BDHF 2 6 C-O CSP2 O -17.200 0. 999.000",
3156 "BDHF 2 9 C-N 2 9 ENAMINE -7.000 0.00 999.000",
3157 "BDHF 2 11 F-CSP2 -44.000 0.00 18.600",
3158 "BDHF 2 12 CL-CSP2 -8.000 0.00 21.200",
3159 "BDHF 2 13 BR-CSP2 4.200 0.00 24.100",
3160 "BDHF 2 14 I-CSP2 17.700 0.00 26.100",
3161 "BDHF 2 18 SO2-C(SP2) -27.500 0.00 999.000",
3162 "BDHF 2 19 SI-C(SP2) 0.000 0.00 999.000",
3163 "BDHF 2 22 C-C TO CYCLO C3 -3.000 0.00 999.000",
3164 "BDHF 2 15 S-C SP2 3.000 0.00 5.000",
3165 "BDHF 2 29 .C-C SP2 RE=12.5 -3.000 0.00 999.000",
3166 "BDHF 2 36 C-D OLEFINIC -2.287 0.00 999.000",
3167 "BDHF 2 37 C=N IMINE 27.500 0.00 999.000",
3168 "BDHF 2 41 +N=C SP2 106.400 0.00 999.000",
3169 "BDHF 2 46 C=O+ 99.000 0.00 999.000",
3170 "BDHF 2 48 :C-CSP2 -8.700 0.00 999.000",
3171 "BDHF 2 56 C-C SP2 SP3 0.170 -0.105 -14.300",
3172 "BDHF 2 57 C=C SP2 SP2 4Ring 26.840 22.94 0.000",
3173 "BDHF 3 5 C-H ALDEHYDE -2.500 -3.125 26.800",
3174 "BDHF 3 6 C-O ESTER & ACID -33.690 -38.246 9.800",
3175 "BDHF 3 7 C=O -25.000 -23.878 -2.300",
3176 "BDHF 3 9 OC-N AMIDE -17.500 0.00 999.000",
3177 "BDHF 3 22 O=C-C OFCYCLO C3 0.000 0. 999.000",
3178 "BDHF 3 29 .C-CO RE=8.0 1.500 0.00 999.000",
3179 "BDHF 3 36 C-D ALDEHYDE -2.265 0.00 999.000",
3180 "BDHF 3 37 O=C-N= RE=6.5 0.000 0.00 999.000",
3181 "BDHF 3 42 -O-CO CARBOXYLAT -100.000 0.00 999.000",
3182 "BDHF 3 48 :C-CO -44.800 0.00 999.000",
3183 "BDHF 3 66 -O-CO CARBOXYLAT -62.500 0.00 999.000",
3184 "BDHF 4 4 C C SP-SP 59.015 58.678 999.000",
3185 "BDHF 4 5 C-H ACETYLENIC -3.205 -3.125 999.000",
3186 "BDHF 4 7 O=C SP2 SP -10.000 0.00 999.000",
3187 "BDHF 4 10 N:::C- CYANO 29.000 0.00 999.000",
3188 "BDHF 4 48 :C-CSP -29.000 0.00 999.000",
3189 "BDHF 4 36 C-D ACETYLENIC -2.205 0.00 999.000",
3190 "BDHF 5 15 S-H SULFIDE -1.472 -1.360 27.000",
3191 "BDHF 5 19 SI-H 0.000 0.00 999.000",
3192 "BDHF 5 22 H-C TO CYCLO C3 -3.300 -3.125 999.000",
3193 "BDHF 5 25 P-H PHOSPHINE-H 0.600 0.00 999.000",
3194 "BDHF 5 29 H-C. TO RADICAL 11.000 0.00 999.000",
3195 "BDHF 5 30 H-C+ 86.300 0.00 999.000",
3196 "BDHF 5 48 H-C: 5 38 ANION 12.000 0.00 999.000",
3197 "BDHF 5 56 C-H ALIPHATIC -3.205 -3.25 12.900",
3198 "BDHF 5 57 C-H OLEFINIC -3.250 0.00 12.900",
3199 "BDHF 6 6 O-O PEROXY 20.000 0.00 21.500",
3200 "BDHF 6 21 O-H ALCOHOL -25.718 -26.758 24.000",
3201 "BDHF 6 22 O-C 6 22 c-C3 -15.500 0.00 999.000",
3202 "BDHF 6 24 O-H CARBOXYLIC A -29.781 -27.742 24.000",
3203 "BDHF 6 28 O-H VINYL ALC. -25.718 0. 24.000",
3204 "BDHF 6 29 :O-C. -17.000 0.00 999.000",
3205 "BDHF 6 30 :O-C+ 20.000 0.00 999.000",
3206 "BDHF 6 36 O-D -24.833 0.00 999.000",
3207 "BDHF 6 37 -O-N= 2.600 0.00 999.000",
3208 "BDHF 6 48 :O-C- 0.000 0.00 999.000",
3209 "BDHF 7 7 DIOXYGEN 0.000 0.00 999.000",
3210 "BDHF 7 17 S=O SULFOXIDE -14.500 0.00 2.000",
3211 "BDHF 7 18 S=O SULFONE -15.000 0.00 2.000",
3212 "BDHF 7 37 O=N- 20.000 0.00 999.000",
3213 "BDHF 7 41 O=N+ -3.000 0.00 999.000",
3214 "BDHF 8 8 N-N HYDRAZINE 27.300 0.00 999.000",
3215 "BDHF 8 22 N-C 8 22 c-C3 4.500 0.00 999.000",
3216 "BDHF 8 23 N-H AMINE -2.163 -2.405 17.700",
3217 "BDHF 9 23 N-H 9 23 SP2N-H 2.000 0.00 999.000",
3218 "BDHF 9 30 :N-C+ 1.400 0.00 999.000",
3219 "BDHF 10 10 DINITROGEN 0.000 0.00 999.000",
3220 "BDHF 15 15 S-S DISULFIDE 11.100 0.00 11.600",
3221 "BDHF 22 22 C-C IN CYCLO C3 -0.429 0.493 999.000",
3222 "BDHF 22 29 C-C. c-C3 C.RE=0 12.500 0.00 999.000",
3223 "BDHF 22 37 =N-CYCLOPROPYL 4.000 0.00 999.000",
3224 "BDHF 22 41 =+N-CYCLOPROPYL 43.500 0.00 999.000",
3225 "BDHF 22 30 C-C+ c-C3 RE=12 44.000 0.00 999.000",
3226 "BDHF 22 36 C-D CYCLOPROPANE -2.404 0.00 999.000",
3227 "BDHF 22 48 C-C: c-C3 RE=0 12.000 0.00 999.000",
3228 "BDHF 23 37 N-H IMINE-H 2.000 0.00 999.000",
3229 "BDHF 24 41 +N-H 39.000 0.00 999.000",
3230 "BDHF 24 46 +O-H(type 24) 46.300 0.00 999.000",
3231 "BDHF 28 41 +N-H 39.000 0.00 999.000",
3232 "BDHF 29 36 .C-D RADICAL 12.425 0.00 999.000",
3233 "BDHF 30 36 +C-D CATION 87.218 0.00 999.000",
3234 "BDHF 37 37 N=N AZO 41.000 0.00 999.000",
3235 "BDHF 40 40 C-C SP2 BENZENE 4.600 0.00 999.000",
3236 "BDHF 41 42 O-N+ AMINE OXIDE -54.700 0.00 999.000",
3237 "BDHF 41 66 O-N+ AMINE OXIDE -29.000 0.00 999.000",
3238 "BDHF 56 56 C-C SP3 SP3(4 Mem) -0.004 0.493 -16.400",
3239 "BDHF 56 57 C-C SP3 SP2(4 Mem) 0.170 0.00 -16.400",
3240 "BDHF 57 57 C-C SP2 SP2(4 Mem) 22.840 22.94 0.000",
3241 "BDHF 99 99 0.000 0.00 999.000",
3242 //
3243 //
3244 // IT STRUCTURAL FEATURE HEAT CONTRIBUTION
3245 // central attached
3246 "EVHF 1 1 1 1 1 NEO (ALKANE) -0.707",
3247 "EVHF 1 1 1 1 5 ISO (ALKANE) 0.078",
3248 "EVHF 1 1 1 1 6 O - TERT CSP3 -4.830",
3249 "EVHF 1 1 1 1 8 N - TERT CSP3 -2.001",
3250 "EVHF 1 1 1 1 11 TERT-FLUORIDE 0.000",
3251 "EVHF 1 1 1 1 12 TERT-CHLORIDE -2.685",
3252 "EVHF 1 1 1 1 13 TERT-BROMIDE -2.759",
3253 "EVHF 1 1 1 1 14 TERT-IODIDE -0.850",
3254 "EVHF 1 1 1 1 15 S - TERT CSP3 -1.197",
3255 "EVHF 1 1 1 5 6 O - SEC CSP3 -2.355",
3256 "EVHF 1 1 1 5 8 N - SEC CSP3 -1.065",
3257 "EVHF 1 1 1 5 11 SEC-FLUORIDE 0.640",
3258 "EVHF 1 1 1 5 12 SEC-CHLORIDE -0.980",
3259 "EVHF 1 1 1 5 13 SEC-BROMIDE -1.639",
3260 "EVHF 1 1 1 5 14 SEC-IODIDE 0.157",
3261 "EVHF 1 1 1 5 15 S - SEC CSP3 -0.551",
3262 "EVHF 1 1 1 6 6 O-CR2 O -13.950",
3263 "EVHF 1 1 1 6 12 O-CR2 CL R=H,C 0.000",
3264 "EVHF 1 1 5 5 5 C(SP3)-METHYL -1.510",
3265 "EVHF 1 1 5 5 15 SULFIDE ETHYL -0.611",
3266 "EVHF 1 1 5 6 6 O-CHR-O -10.000",
3267 "EVHF 1 5 6 6 6 O-CH -O2 -23.000",
3268 "EVHF 1 1 5 6 12 O-CR2 CL R=H,C 0.000",
3269 "EVHF 1 5 5 5 6 OXYGEN METHYL 0.907",
3270 "EVHF 1 5 5 6 6 O-CH2 O -8.000",
3271 "EVHF 1 5 5 5 8 AMINE METHYL -0.217",
3272 "EVHF 1 5 5 5 11 METHYL FLUORIDE 0.000",
3273 "EVHF 1 5 5 5 12 METHYL CHLORIDE 0.345",
3274 "EVHF 1 5 5 5 13 METHYL BROMIDE -0.599",
3275 "EVHF 1 5 5 5 14 METHYL IODIDE -8.130",
3276 "EVHF 1 5 5 6 12 O-CR2 CL R=H,C 0.000",
3277 "EVHF 1 5 5 5 18 SO2-Methyl -2.000",
3278 "EVHF 1 5 5 5 19 SI-METHYL 0.000",
3279 "EVHF 1 0 0 6 6 GEN. ANOMERIC EFFECT -10.000",
3280 "EVHF 1 0 0 11 11 SP3 GEM.DIFLUORIDE -10.000",
3281 "EVHF 2 0 1 1 2 ISO (ALKENE) -1.280",
3282 "EVHF 2 1 1 1 1 C(SP2)-TERT-C(SP3) 0.600",
3283 "EVHF 2 0 2 2 41 SP2 C = +NO- OR +NC- -34.000",
3284 "EVHF 4 1 5 5 5 C(SP)-METHYL -1.360",
3285 "EVHF 8 0 1 1 23 SEC AMINE 1.189",
3286 "EVHF 8 0 1 1 1 TERT AMINE -1.929",
3287 "EVHF 29 0 1 5 5 C.-Methyl -1.700",
3288 "EVHF 29 0 1 1 5 C.-Methyl -3.400",
3289 "EVHF 29 0 1 1 1 C.-Methyl -5.100",
3290 "EVHF 30 0 1 1 5 SEC-CATION 10.000",
3291 "EVHF 30 0 1 1 1 TERT-CATION 23.000",
3292 "EVHF 301 1 5 5 5 ME-CARBONYL -2.000",
3293 "EVHF 301 1 1 1 5 SEC-CARBONYL -0.500",
3294 "EVHF 301 1 1 1 1 TERT-CARBONYL -1.300",
3295 //
3296 "EVHF 0 0 22 22 22 CYCLOPROPANE RINGS 26.625",
3297 "EVHF 0 56 56 56 56 Cyclobutane Rings 0.000",
3298 "EVHF 0 55 55 55 55 Cyclopentane Rings 0.000",
3299 "EVHF 22 22 22 22 22 BICYCLOC4 BRGHD CORR 4.000",
3300 "EVHF 0 6 1 1 6 O-C-C-O 1.515",
3301 "EVHF 0 6 1 1 8 O-C-C-N 0.000",
3302 "EVHF 0 1 8 1 8 C-N-C-N 0.000",
3303 "EVHF 0 8 1 1 8 N-C-C-N 0.609",
3304 "EVHF 0 2 2 2 2 C=C-C=C -25.330",
3305 "EVHF 0 0 2 22 22 SP2 C 3 RING CORR -9.000",
3306 "EVHF 0 0 2 2 22 -C=C- 3 RING CORR -8.000",
3307 "EVHF 0 0 2 22 37 C=N IN 3 RING CORR -4.000",
3308 //
3309 // Parameters for bonds in PI Calculation
3310 //
3311 // TYPE I - TYPE J DESCRIPTION CONTRIBUTIONS AA BB CCC
3312 //
3313 "PIHF 2 2 C=C DELOCALIZED 11.200 -40.000 -6.400 250.000",
3314 "PIHF 4 4 -C:::C- DELOCALIZED 61.000 -40.000 -6.400 250.000",
3315 "PIHF 2 4 =C-C::: DELOCALIZED 0.000 -40.000 -6.400 250.000",
3316 "PIHF 2 3 C-CO DELOCALIZED 0.000 -40.000 -6.400 250.000",
3317 "PIHF 3 7 O=C DELOCALIZED -23.500 -34.400 -5.500 215.000",
3318 "PIHF 2 9 :N-C DELOCALIZED 0.000 0.000 -18.500 0.000",
3319 "PIHF 2 29 .C-C DELOCALIZED 1.000 -40.000 -6.400 250.000",
3320 "PIHF 2 30 +C-C DELOCALIZED 55.000 0.000 -29.000 0.000",
3321 "PIHF 2 48 :C-C DELOCALIZED 15.600 0.000 -30.000 0.000",
3322 "PIHF 2 37 N=C DELOCALIZED 27.500 -12.000 -3.000 108.000",
3323 //PIHF 10 2 37 N=C DELOCALIZED 26.000 -12.000 -3.000 108.000
3324 "PIHF 2 6 :O-C DELOCALIZED -12.600 0.000 -27.000 0.000",
3325 "PIHF 6 30 +C-O: DELOCALIZED 30.000 0.000 -10.000 0.000",
3326 "PIHF 9 30 +C-N: DELOCALIZED 15.000 0.000 -15.000 0.000",
3327 "PIHF 3 9 :N-CO DELOCALIZED 0.000 0.000 -17.000 0.000",
3328 "PIHF 3 6 :O-CO DELOCALIZED -20.000 0.000 -35.000 0.000",
3329 "PIHF 3 48 :C-CO DELOCALIZED 15.600 0.000 -47.000 0.000",
3330 "PIHF 2 42 C=C-OXY ANION DELOC -27.400 0.000 -23.300 0.000",
3331 "PIHF 2 41 +N=C DELOCALIZED 106.400 -31.250 -5.000 195.300",
3332 "PIHF 4 10 N:::C CYANO DELOC 29.000 -31.250 -5.000 195.300",
3333 "PIHF 7 41 O=N+ DELOCALIZED -3.000 -31.250 -5.000 195.300",
3334 "PIHF 37 37 N=N AZO DELOCALIZED 38.000 -12.000 -3.000 108.000",
3335 "PIHF 3 37 O=C-N= DELOCALIZED 6.500 0.000 -20.000 0.000",
3336 "PIHF 41 42 +N-O- DELOCALIZED -30.000 0.000 -29.000 0.000",
3337 "PIHF 3 42 OC-O- DELOCALIZED -25.000 0.000 -29.000 0.000",
3338 "PIHF 2 46 +O=C(type 2) DELOC 127.000 -40.000 -6.400 250.000",
3339 "PIHF 3 66 O=C-O Delocalized -24.250 -17.200 -17.250 107.500",
3340 "PIHF 41 66 O=N+-O Delocalized -16.500 -15.630 -28.000 97.650",
3341 "PIHF 57 57 C=C DELOCALIZED 11.200 -40.000 -6.400 250.000",
3342 ""
3343 };