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