1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523
|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
RUT RUT 'RUTIN ' non-polymer 73 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RUT
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
RUT O3 O O 0.000 0.000 0.000 0.000
RUT C3 C CR6 0.000 -0.887 -0.838 -0.051
RUT C9 C CR66 0.000 -0.798 -2.093 0.713
RUT C4 C CR6 0.000 0.309 -2.371 1.527
RUT O4 O OH1 0.000 1.324 -1.476 1.629
RUT HO4 H H 0.000 1.985 -1.661 0.948
RUT C8 C CR66 0.000 -1.850 -3.019 0.607
RUT C7 C CR16 0.000 -1.782 -4.210 1.314
RUT H7 H H 0.000 -2.586 -4.931 1.239
RUT C6 C CR6 0.000 -0.684 -4.478 2.117
RUT O5 O OH1 0.000 -0.626 -5.647 2.807
RUT HO5 H H 0.000 -0.192 -6.320 2.264
RUT C5 C CR16 0.000 0.357 -3.564 2.223
RUT H5 H H 0.000 1.209 -3.787 2.854
RUT O1 O O2 0.000 -2.911 -2.743 -0.179
RUT C2 C CR6 0.000 -2.045 -0.637 -0.845
RUT C1 C CR6 0.000 -3.009 -1.600 -0.879
RUT C10 C CR6 0.000 -4.204 -1.379 -1.714
RUT C15 C CR16 0.000 -4.065 -0.939 -3.033
RUT H1 H H 0.000 -3.078 -0.760 -3.443
RUT C14 C CR16 0.000 -5.183 -0.733 -3.813
RUT H2 H H 0.000 -5.074 -0.393 -4.836
RUT C13 C CR6 0.000 -6.448 -0.961 -3.291
RUT O7 O OH1 0.000 -7.547 -0.758 -4.062
RUT HO7 H H 0.000 -7.814 -1.593 -4.468
RUT C12 C CR6 0.000 -6.595 -1.400 -1.976
RUT O6 O OH1 0.000 -7.836 -1.623 -1.467
RUT HO6 H H 0.000 -8.059 -2.559 -1.561
RUT C11 C CR16 0.000 -5.478 -1.614 -1.190
RUT H11 H H 0.000 -5.590 -1.963 -0.171
RUT O2 O O2 0.000 -2.190 0.505 -1.571
RUT C16 C CH1 0.000 -2.352 1.572 -0.635
RUT H16 H H 0.000 -1.560 1.516 0.125
RUT O11 O O2 0.000 -3.624 1.457 -0.001
RUT C20 C CH1 0.000 -3.675 2.426 1.046
RUT H20 H H 0.000 -2.792 2.312 1.691
RUT C19 C CH1 0.000 -3.689 3.834 0.446
RUT H19 H H 0.000 -4.557 3.942 -0.219
RUT O10 O OH1 0.000 -3.767 4.800 1.497
RUT H10 H H 0.000 -3.769 5.689 1.117
RUT C18 C CH1 0.000 -2.399 4.049 -0.353
RUT H18 H H 0.000 -1.537 4.045 0.328
RUT O9 O OH1 0.000 -2.462 5.301 -1.041
RUT HO9 H H 0.000 -1.652 5.427 -1.554
RUT C17 C CH1 0.000 -2.258 2.911 -1.370
RUT H17 H H 0.000 -3.064 2.979 -2.113
RUT O8 O OH1 0.000 -0.992 3.008 -2.026
RUT HO8 H H 0.000 -0.902 2.285 -2.662
RUT C21 C CH2 0.000 -4.942 2.213 1.875
RUT H211 H H 0.000 -5.815 2.249 1.220
RUT H212 H H 0.000 -5.020 3.001 2.628
RUT O12 O O2 0.000 -4.881 0.939 2.522
RUT C22 C CH1 0.000 -6.134 0.750 3.181
RUT H22 H H 0.000 -6.952 0.974 2.483
RUT O16 O O2 0.000 -6.215 1.625 4.304
RUT C26 C CH1 0.000 -5.044 1.427 5.092
RUT H26 H H 0.000 -4.154 1.527 4.455
RUT C27 C CH3 0.000 -4.993 2.478 6.203
RUT H273 H H 0.000 -4.122 2.334 6.788
RUT H272 H H 0.000 -4.973 3.446 5.774
RUT H271 H H 0.000 -5.850 2.384 6.819
RUT C25 C CH1 0.000 -5.069 0.029 5.715
RUT H25 H H 0.000 -5.971 -0.083 6.333
RUT O15 O OH1 0.000 -3.906 -0.154 6.525
RUT H15 H H 0.000 -3.900 0.506 7.232
RUT C24 C CH1 0.000 -5.082 -1.016 4.594
RUT H24 H H 0.000 -4.134 -0.975 4.039
RUT O14 O OH1 0.000 -5.255 -2.320 5.153
RUT H14 H H 0.000 -5.277 -2.975 4.442
RUT C23 C CH1 0.000 -6.247 -0.703 3.647
RUT H23 H H 0.000 -6.203 -1.373 2.777
RUT O13 O OH1 0.000 -7.487 -0.891 4.333
RUT H13 H H 0.000 -8.219 -0.687 3.736
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
RUT O3 n/a C3 START
RUT C3 O3 C2 .
RUT C9 C3 C8 .
RUT C4 C9 O4 .
RUT O4 C4 HO4 .
RUT HO4 O4 . .
RUT C8 C9 O1 .
RUT C7 C8 C6 .
RUT H7 C7 . .
RUT C6 C7 C5 .
RUT O5 C6 HO5 .
RUT HO5 O5 . .
RUT C5 C6 H5 .
RUT H5 C5 . .
RUT O1 C8 . .
RUT C2 C3 O2 .
RUT C1 C2 C10 .
RUT C10 C1 C15 .
RUT C15 C10 C14 .
RUT H1 C15 . .
RUT C14 C15 C13 .
RUT H2 C14 . .
RUT C13 C14 C12 .
RUT O7 C13 HO7 .
RUT HO7 O7 . .
RUT C12 C13 C11 .
RUT O6 C12 HO6 .
RUT HO6 O6 . .
RUT C11 C12 H11 .
RUT H11 C11 . .
RUT O2 C2 C16 .
RUT C16 O2 O11 .
RUT H16 C16 . .
RUT O11 C16 C20 .
RUT C20 O11 C21 .
RUT H20 C20 . .
RUT C19 C20 C18 .
RUT H19 C19 . .
RUT O10 C19 H10 .
RUT H10 O10 . .
RUT C18 C19 C17 .
RUT H18 C18 . .
RUT O9 C18 HO9 .
RUT HO9 O9 . .
RUT C17 C18 O8 .
RUT H17 C17 . .
RUT O8 C17 HO8 .
RUT HO8 O8 . .
RUT C21 C20 O12 .
RUT H211 C21 . .
RUT H212 C21 . .
RUT O12 C21 C22 .
RUT C22 O12 O16 .
RUT H22 C22 . .
RUT O16 C22 C26 .
RUT C26 O16 C25 .
RUT H26 C26 . .
RUT C27 C26 H271 .
RUT H273 C27 . .
RUT H272 C27 . .
RUT H271 C27 . .
RUT C25 C26 C24 .
RUT H25 C25 . .
RUT O15 C25 H15 .
RUT H15 O15 . .
RUT C24 C25 C23 .
RUT H24 C24 . .
RUT O14 C24 H14 .
RUT H14 O14 . .
RUT C23 C24 O13 .
RUT H23 C23 . .
RUT O13 C23 H13 .
RUT H13 O13 . END
RUT O1 C1 . ADD
RUT C4 C5 . ADD
RUT C10 C11 . ADD
RUT C16 C17 . ADD
RUT C22 C23 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
RUT O1 C1 single 1.370 0.020
RUT O1 C8 single 1.370 0.020
RUT C1 C2 double 1.487 0.020
RUT C10 C1 single 1.487 0.020
RUT O2 C2 single 1.370 0.020
RUT C2 C3 single 1.487 0.020
RUT C16 O2 single 1.426 0.020
RUT C3 O3 double 1.250 0.020
RUT C9 C3 single 1.490 0.020
RUT O4 C4 single 1.362 0.020
RUT C4 C5 double 1.390 0.020
RUT C4 C9 single 1.490 0.020
RUT HO4 O4 single 0.967 0.020
RUT C5 C6 single 1.390 0.020
RUT H5 C5 single 1.083 0.020
RUT O5 C6 single 1.362 0.020
RUT C6 C7 double 1.390 0.020
RUT HO5 O5 single 0.967 0.020
RUT C7 C8 single 1.390 0.020
RUT H7 C7 single 1.083 0.020
RUT C8 C9 double 1.490 0.020
RUT C10 C11 double 1.390 0.020
RUT C15 C10 single 1.390 0.020
RUT C11 C12 single 1.390 0.020
RUT H11 C11 single 1.083 0.020
RUT O6 C12 single 1.362 0.020
RUT C12 C13 double 1.487 0.020
RUT HO6 O6 single 0.967 0.020
RUT O7 C13 single 1.362 0.020
RUT C13 C14 single 1.390 0.020
RUT HO7 O7 single 0.967 0.020
RUT C14 C15 double 1.390 0.020
RUT H2 C14 single 1.083 0.020
RUT H1 C15 single 1.083 0.020
RUT C16 C17 single 1.524 0.020
RUT O11 C16 single 1.426 0.020
RUT H16 C16 single 1.099 0.020
RUT O8 C17 single 1.432 0.020
RUT C17 C18 single 1.524 0.020
RUT H17 C17 single 1.099 0.020
RUT HO8 O8 single 0.967 0.020
RUT O9 C18 single 1.432 0.020
RUT C18 C19 single 1.524 0.020
RUT H18 C18 single 1.099 0.020
RUT HO9 O9 single 0.967 0.020
RUT O10 C19 single 1.432 0.020
RUT C19 C20 single 1.524 0.020
RUT H19 C19 single 1.099 0.020
RUT H10 O10 single 0.967 0.020
RUT C21 C20 single 1.524 0.020
RUT C20 O11 single 1.426 0.020
RUT H20 C20 single 1.099 0.020
RUT O12 C21 single 1.426 0.020
RUT H211 C21 single 1.092 0.020
RUT H212 C21 single 1.092 0.020
RUT C22 O12 single 1.426 0.020
RUT C22 C23 single 1.524 0.020
RUT O16 C22 single 1.426 0.020
RUT H22 C22 single 1.099 0.020
RUT O13 C23 single 1.432 0.020
RUT C23 C24 single 1.524 0.020
RUT H23 C23 single 1.099 0.020
RUT H13 O13 single 0.967 0.020
RUT O14 C24 single 1.432 0.020
RUT C24 C25 single 1.524 0.020
RUT H24 C24 single 1.099 0.020
RUT H14 O14 single 0.967 0.020
RUT O15 C25 single 1.432 0.020
RUT C25 C26 single 1.524 0.020
RUT H25 C25 single 1.099 0.020
RUT H15 O15 single 0.967 0.020
RUT C27 C26 single 1.524 0.020
RUT C26 O16 single 1.426 0.020
RUT H26 C26 single 1.099 0.020
RUT H271 C27 single 1.059 0.020
RUT H272 C27 single 1.059 0.020
RUT H273 C27 single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
RUT O3 C3 C9 120.000 3.000
RUT O3 C3 C2 120.000 3.000
RUT C9 C3 C2 120.000 3.000
RUT C3 C9 C4 120.000 3.000
RUT C3 C9 C8 120.000 3.000
RUT C4 C9 C8 120.000 3.000
RUT C9 C4 O4 120.000 3.000
RUT C9 C4 C5 120.000 3.000
RUT O4 C4 C5 120.000 3.000
RUT C4 O4 HO4 109.470 3.000
RUT C9 C8 C7 120.000 3.000
RUT C9 C8 O1 120.000 3.000
RUT C7 C8 O1 120.000 3.000
RUT C8 C7 H7 120.000 3.000
RUT C8 C7 C6 120.000 3.000
RUT H7 C7 C6 120.000 3.000
RUT C7 C6 O5 120.000 3.000
RUT C7 C6 C5 120.000 3.000
RUT O5 C6 C5 120.000 3.000
RUT C6 O5 HO5 109.470 3.000
RUT C6 C5 H5 120.000 3.000
RUT C6 C5 C4 120.000 3.000
RUT H5 C5 C4 120.000 3.000
RUT C8 O1 C1 120.000 3.000
RUT C3 C2 C1 120.000 3.000
RUT C3 C2 O2 120.000 3.000
RUT C1 C2 O2 120.000 3.000
RUT C2 C1 C10 120.000 3.000
RUT C2 C1 O1 120.000 3.000
RUT C10 C1 O1 120.000 3.000
RUT C1 C10 C15 120.000 3.000
RUT C1 C10 C11 120.000 3.000
RUT C15 C10 C11 120.000 3.000
RUT C10 C15 H1 120.000 3.000
RUT C10 C15 C14 120.000 3.000
RUT H1 C15 C14 120.000 3.000
RUT C15 C14 H2 120.000 3.000
RUT C15 C14 C13 120.000 3.000
RUT H2 C14 C13 120.000 3.000
RUT C14 C13 O7 120.000 3.000
RUT C14 C13 C12 120.000 3.000
RUT O7 C13 C12 120.000 3.000
RUT C13 O7 HO7 109.470 3.000
RUT C13 C12 O6 120.000 3.000
RUT C13 C12 C11 120.000 3.000
RUT O6 C12 C11 120.000 3.000
RUT C12 O6 HO6 109.470 3.000
RUT C12 C11 H11 120.000 3.000
RUT C12 C11 C10 120.000 3.000
RUT H11 C11 C10 120.000 3.000
RUT C2 O2 C16 120.000 3.000
RUT O2 C16 H16 109.470 3.000
RUT O2 C16 O11 109.470 3.000
RUT O2 C16 C17 109.470 3.000
RUT H16 C16 O11 109.470 3.000
RUT H16 C16 C17 108.340 3.000
RUT O11 C16 C17 109.470 3.000
RUT C16 O11 C20 111.800 3.000
RUT O11 C20 H20 109.470 3.000
RUT O11 C20 C19 109.470 3.000
RUT O11 C20 C21 109.470 3.000
RUT H20 C20 C19 108.340 3.000
RUT H20 C20 C21 108.340 3.000
RUT C19 C20 C21 111.000 3.000
RUT C20 C19 H19 108.340 3.000
RUT C20 C19 O10 109.470 3.000
RUT C20 C19 C18 111.000 3.000
RUT H19 C19 O10 109.470 3.000
RUT H19 C19 C18 108.340 3.000
RUT O10 C19 C18 109.470 3.000
RUT C19 O10 H10 109.470 3.000
RUT C19 C18 H18 108.340 3.000
RUT C19 C18 O9 109.470 3.000
RUT C19 C18 C17 111.000 3.000
RUT H18 C18 O9 109.470 3.000
RUT H18 C18 C17 108.340 3.000
RUT O9 C18 C17 109.470 3.000
RUT C18 O9 HO9 109.470 3.000
RUT C18 C17 H17 108.340 3.000
RUT C18 C17 O8 109.470 3.000
RUT C18 C17 C16 111.000 3.000
RUT H17 C17 O8 109.470 3.000
RUT H17 C17 C16 108.340 3.000
RUT O8 C17 C16 109.470 3.000
RUT C17 O8 HO8 109.470 3.000
RUT C20 C21 H211 109.470 3.000
RUT C20 C21 H212 109.470 3.000
RUT C20 C21 O12 109.470 3.000
RUT H211 C21 H212 107.900 3.000
RUT H211 C21 O12 109.470 3.000
RUT H212 C21 O12 109.470 3.000
RUT C21 O12 C22 111.800 3.000
RUT O12 C22 H22 109.470 3.000
RUT O12 C22 O16 109.470 3.000
RUT O12 C22 C23 109.470 3.000
RUT H22 C22 O16 109.470 3.000
RUT H22 C22 C23 108.340 3.000
RUT O16 C22 C23 109.470 3.000
RUT C22 O16 C26 111.800 3.000
RUT O16 C26 H26 109.470 3.000
RUT O16 C26 C27 109.470 3.000
RUT O16 C26 C25 109.470 3.000
RUT H26 C26 C27 108.340 3.000
RUT H26 C26 C25 108.340 3.000
RUT C27 C26 C25 111.000 3.000
RUT C26 C27 H273 109.470 3.000
RUT C26 C27 H272 109.470 3.000
RUT C26 C27 H271 109.470 3.000
RUT H273 C27 H272 109.470 3.000
RUT H273 C27 H271 109.470 3.000
RUT H272 C27 H271 109.470 3.000
RUT C26 C25 H25 108.340 3.000
RUT C26 C25 O15 109.470 3.000
RUT C26 C25 C24 111.000 3.000
RUT H25 C25 O15 109.470 3.000
RUT H25 C25 C24 108.340 3.000
RUT O15 C25 C24 109.470 3.000
RUT C25 O15 H15 109.470 3.000
RUT C25 C24 H24 108.340 3.000
RUT C25 C24 O14 109.470 3.000
RUT C25 C24 C23 111.000 3.000
RUT H24 C24 O14 109.470 3.000
RUT H24 C24 C23 108.340 3.000
RUT O14 C24 C23 109.470 3.000
RUT C24 O14 H14 109.470 3.000
RUT C24 C23 H23 108.340 3.000
RUT C24 C23 O13 109.470 3.000
RUT C24 C23 C22 111.000 3.000
RUT H23 C23 O13 109.470 3.000
RUT H23 C23 C22 108.340 3.000
RUT O13 C23 C22 109.470 3.000
RUT C23 O13 H13 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
RUT CONST_1 O3 C3 C9 C8 180.000 0.000 0
RUT CONST_2 C3 C9 C4 O4 0.000 0.000 0
RUT CONST_3 C9 C4 C5 C6 0.000 0.000 0
RUT var_1 C9 C4 O4 HO4 -90.045 20.000 1
RUT CONST_4 C3 C9 C8 O1 0.000 0.000 0
RUT CONST_5 C9 C8 C7 C6 0.000 0.000 0
RUT CONST_6 C8 C7 C6 C5 0.000 0.000 0
RUT var_2 C7 C6 O5 HO5 89.986 20.000 1
RUT CONST_7 C7 C6 C5 C4 0.000 0.000 0
RUT CONST_8 C9 C8 O1 C1 0.000 0.000 0
RUT CONST_9 C8 O1 C1 C2 0.000 0.000 0
RUT CONST_10 O3 C3 C2 O2 0.000 0.000 0
RUT CONST_11 C3 C2 C1 C10 180.000 0.000 0
RUT CONST_12 C2 C1 C10 C15 0.000 0.000 0
RUT CONST_13 C1 C10 C11 C12 180.000 0.000 0
RUT CONST_14 C1 C10 C15 C14 180.000 0.000 0
RUT CONST_15 C10 C15 C14 C13 0.000 0.000 0
RUT CONST_16 C15 C14 C13 C12 0.000 0.000 0
RUT var_3 C14 C13 O7 HO7 94.874 20.000 1
RUT CONST_17 C14 C13 C12 C11 0.000 0.000 0
RUT var_4 C13 C12 O6 HO6 94.945 20.000 1
RUT CONST_18 C13 C12 C11 C10 0.000 0.000 0
RUT var_5 C3 C2 O2 C16 -67.669 20.000 1
RUT var_6 C2 O2 C16 O11 -70.206 20.000 1
RUT var_7 O2 C16 C17 C18 180.000 20.000 3
RUT var_8 O2 C16 O11 C20 180.000 20.000 1
RUT var_9 C16 O11 C20 C21 180.000 20.000 1
RUT var_10 O11 C20 C19 C18 -60.000 20.000 3
RUT var_11 C20 C19 O10 H10 179.523 20.000 1
RUT var_12 C20 C19 C18 C17 60.000 20.000 3
RUT var_13 C19 C18 O9 HO9 -179.244 20.000 1
RUT var_14 C19 C18 C17 O8 180.000 20.000 3
RUT var_15 C18 C17 O8 HO8 179.578 20.000 1
RUT var_16 O11 C20 C21 O12 64.298 20.000 3
RUT var_17 C20 C21 O12 C22 -175.055 20.000 1
RUT var_18 C21 O12 C22 O16 -71.301 20.000 1
RUT var_19 O12 C22 C23 C24 60.000 20.000 3
RUT var_20 O12 C22 O16 C26 -60.000 20.000 1
RUT var_21 C22 O16 C26 C25 -60.000 20.000 1
RUT var_22 O16 C26 C27 H271 60.146 20.000 3
RUT var_23 O16 C26 C25 C24 60.000 20.000 3
RUT var_24 C26 C25 O15 H15 60.517 20.000 1
RUT var_25 C26 C25 C24 C23 -60.000 20.000 3
RUT var_26 C25 C24 O14 H14 179.135 20.000 1
RUT var_27 C25 C24 C23 O13 -60.000 20.000 3
RUT var_28 C24 C23 O13 H13 179.595 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
RUT chir_01 C16 O2 C17 O11 negativ
RUT chir_02 C17 C16 O8 C18 positiv
RUT chir_03 C18 C17 O9 C19 negativ
RUT chir_04 C19 C18 O10 C20 positiv
RUT chir_05 C20 C19 C21 O11 negativ
RUT chir_06 C22 O12 C23 O16 negativ
RUT chir_07 C23 C22 O13 C24 positiv
RUT chir_08 C24 C23 O14 C25 positiv
RUT chir_09 C25 C24 O15 C26 negativ
RUT chir_10 C26 C25 C27 O16 positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
RUT plan-1 C1 0.020
RUT plan-1 O1 0.020
RUT plan-1 C2 0.020
RUT plan-1 C10 0.020
RUT plan-1 C3 0.020
RUT plan-1 O2 0.020
RUT plan-1 O3 0.020
RUT plan-1 C9 0.020
RUT plan-1 C4 0.020
RUT plan-1 C8 0.020
RUT plan-1 C5 0.020
RUT plan-1 C6 0.020
RUT plan-1 C7 0.020
RUT plan-1 O4 0.020
RUT plan-1 H5 0.020
RUT plan-1 O5 0.020
RUT plan-1 H7 0.020
RUT plan-2 C10 0.020
RUT plan-2 C1 0.020
RUT plan-2 C11 0.020
RUT plan-2 C15 0.020
RUT plan-2 C12 0.020
RUT plan-2 C13 0.020
RUT plan-2 C14 0.020
RUT plan-2 H11 0.020
RUT plan-2 O6 0.020
RUT plan-2 O7 0.020
RUT plan-2 H2 0.020
RUT plan-2 H1 0.020
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