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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549
|
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
X X '. ' DNA 72 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X
#
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
X OP3 O OP -0.666 0.000 0.000 0.000
X P P P 0.000 -1.430 -0.428 -0.250
X OP1 O OP -0.666 -2.121 -0.674 1.073
X OP2 O OP -0.666 -1.438 -1.700 -1.069
X "O5'" O O2 0.000 -2.205 0.732 -1.053
X "C5'" C CH2 0.000 -2.265 1.865 -0.185
X "H5'" H H 0.000 -1.252 2.180 0.073
X "H5''" H H 0.000 -2.804 1.597 0.726
X "C4'" C CH1 0.000 -2.993 3.011 -0.891
X "H4'" H H 0.000 -2.547 3.203 -1.877
X "C3'" C CH1 0.000 -2.964 4.294 -0.022
X "H3'" H H 0.000 -3.073 4.047 1.043
X "C2'" C CH2 0.000 -4.204 5.064 -0.539
X "H2'" H H 0.000 -3.937 5.819 -1.281
X "H2''" H H 0.000 -4.762 5.535 0.273
X "C1'" C CH1 0.000 -5.075 3.978 -1.199
X "H1'" H H 0.000 -5.188 4.191 -2.272
X "O4'" O O2 0.000 -4.404 2.719 -1.019
X N9 N NR5 0.000 -6.391 3.936 -0.559
X C4 C CR56 0.000 -7.469 4.719 -0.871
X N3 N NRD6 0.000 -7.688 5.691 -1.766
X C2 C CR6 0.000 -8.856 6.288 -1.847
X N2 N NH2 0.000 -9.035 7.278 -2.780
X H22 H H 0.000 -9.927 7.752 -2.859
X H21 H H 0.000 -8.276 7.543 -3.397
X N1 N NR16 0.000 -9.896 5.952 -1.031
X H1 H H 0.000 -10.806 6.446 -1.124
X C6 C CR6 0.000 -9.748 4.981 -0.103
X O6 O O 0.000 -10.673 4.674 0.630
X C5 C CR56 0.000 -8.498 4.327 -0.008
X N7 N NR5 1.000 -8.006 3.343 0.783
X C8 C CR15 0.000 -6.767 3.109 0.459
X H8 H H 0.000 -6.131 2.369 0.927
X C8A C CH1 0.000 -8.753 2.647 1.833
X H8A H H 0.000 -9.435 3.350 2.332
X O7 O O2 0.000 -7.844 2.098 2.789
X C9 C CH1 0.000 -9.559 1.489 1.219
X H9 H H 0.000 -9.174 1.240 0.220
X O9 O OH1 0.000 -10.946 1.825 1.151
X HO9 H H 0.000 -11.062 2.599 0.584
X C9A C CH1 0.000 -9.328 0.304 2.204
X H9A H H 0.000 -10.137 0.162 2.934
X C6A C CH1 0.000 -7.956 0.674 2.837
X H6A H H 0.000 -7.848 0.281 3.857
X O6A O O2 0.000 -7.019 0.081 1.924
X C9B C CR6 0.000 -8.979 -0.942 1.414
X C5M C CR6 0.000 -7.592 -0.992 1.316
X C5B C CR16 0.000 -6.983 -2.061 0.651
X H5B H H 0.000 -5.903 -2.110 0.590
X C4B C CR6 0.000 -7.747 -3.053 0.073
X O4 O O2 0.000 -7.147 -4.092 -0.560
X CM C CH3 0.000 -5.738 -3.880 -0.458
X HM3 H H 0.000 -5.458 -3.849 0.563
X HM2 H H 0.000 -5.226 -4.672 -0.940
X HM1 H H 0.000 -5.484 -2.962 -0.921
X C10 C CR66 0.000 -9.770 -1.922 0.848
X C4A C CR66 0.000 -9.149 -2.978 0.135
X O10 O O2 -0.500 -11.182 -1.928 0.918
X C11 C CR6 0.000 -11.923 -2.489 0.080
X C12 C CR6 0.000 -11.365 -3.711 -0.532
X C3A C CR6 0.000 -9.980 -3.920 -0.498
X C3 C CH2 0.000 -9.648 -5.207 -1.183
X H31 H H 0.000 -9.161 -5.904 -0.498
X H32 H H 0.000 -9.004 -5.039 -2.048
X C2A C CH2 0.000 -10.993 -5.798 -1.648
X H2A2 H H 0.000 -11.188 -6.765 -1.182
X H2A1 H H 0.000 -11.029 -5.904 -2.734
X C1 C C 0.000 -12.041 -4.799 -1.202
X O1 O O 0.000 -13.238 -4.897 -1.376
X O11 O O -0.500 -13.055 -2.045 -0.217
X "O3'" O OH1 0.000 -1.768 5.040 -0.252
X "HO3'" H H 0.000 -1.854 5.866 0.243
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
X OP3 n/a P START
X P OP3 "O5'" .
X OP1 P . .
X OP2 P . .
X "O5'" P "C5'" .
X "C5'" "O5'" "C4'" .
X "H5'" "C5'" . .
X "H5''" "C5'" . .
X "C4'" "C5'" "C3'" .
X "H4'" "C4'" . .
X "C3'" "C4'" "O3'" .
X "H3'" "C3'" . .
X "C2'" "C3'" "C1'" .
X "H2'" "C2'" . .
X "H2''" "C2'" . .
X "C1'" "C2'" N9 .
X "H1'" "C1'" . .
X "O4'" "C1'" . .
X N9 "C1'" C4 .
X C4 N9 C5 .
X N3 C4 C2 .
X C2 N3 N1 .
X N2 C2 H21 .
X H22 N2 . .
X H21 N2 . .
X N1 C2 C6 .
X H1 N1 . .
X C6 N1 O6 .
X O6 C6 . .
X C5 C4 N7 .
X N7 C5 C8A .
X C8 N7 H8 .
X H8 C8 . .
X C8A N7 C9 .
X H8A C8A . .
X O7 C8A . .
X C9 C8A C9A .
X H9 C9 . .
X O9 C9 HO9 .
X HO9 O9 . .
X C9A C9 C9B .
X H9A C9A . .
X C6A C9A O6A .
X H6A C6A . .
X O6A C6A . .
X C9B C9A C10 .
X C5M C9B C5B .
X C5B C5M C4B .
X H5B C5B . .
X C4B C5B O4 .
X O4 C4B CM .
X CM O4 HM1 .
X HM3 CM . .
X HM2 CM . .
X HM1 CM . .
X C10 C9B O10 .
X C4A C10 . .
X O10 C10 C11 .
X C11 O10 O11 .
X C12 C11 C1 .
X C3A C12 C3 .
X C3 C3A C2A .
X H31 C3 . .
X H32 C3 . .
X C2A C3 H2A1 .
X H2A2 C2A . .
X H2A1 C2A . .
X C1 C12 O1 .
X O1 C1 . .
X O11 C11 . .
X "O3'" "C3'" . END
X "HO3'" "O3'" . .
X "C4'" "O4'" . ADD
X N9 C8 . ADD
X C5 C6 . ADD
X C1 C2A . ADD
X C3A C4A . ADD
X C4A C4B . ADD
X C5M O6A . ADD
X C6A O7 . 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
X OP1 P deloc 1.510 0.020
X OP2 P deloc 1.510 0.020
X P OP3 deloc 1.510 0.020
X "O5'" P single 1.610 0.020
X "C5'" "O5'" single 1.426 0.020
X "C4'" "C5'" single 1.524 0.020
X "H5'" "C5'" single 1.092 0.020
X "H5''" "C5'" single 1.092 0.020
X "C4'" "O4'" single 1.426 0.020
X "C3'" "C4'" single 1.524 0.020
X "H4'" "C4'" single 1.099 0.020
X "O4'" "C1'" single 1.426 0.020
X "O3'" "C3'" single 1.432 0.020
X "C2'" "C3'" single 1.524 0.020
X "H3'" "C3'" single 1.099 0.020
X "HO3'" "O3'" single 0.967 0.020
X "C1'" "C2'" single 1.524 0.020
X "H2'" "C2'" single 1.092 0.020
X "H2''" "C2'" single 1.092 0.020
X N9 "C1'" single 1.485 0.020
X "H1'" "C1'" single 1.099 0.020
X N9 C8 single 1.337 0.020
X C4 N9 single 1.337 0.020
X C8 N7 double 1.337 0.020
X H8 C8 single 1.083 0.020
X N7 C5 single 1.337 0.020
X C8A N7 single 1.485 0.020
X C5 C6 single 1.490 0.020
X C5 C4 double 1.490 0.020
X O6 C6 double 1.250 0.020
X C6 N1 single 1.337 0.020
X N1 C2 single 1.337 0.020
X H1 N1 single 1.040 0.020
X N2 C2 single 1.355 0.020
X C2 N3 double 1.350 0.020
X H21 N2 single 1.010 0.020
X H22 N2 single 1.010 0.020
X N3 C4 single 1.355 0.020
X O1 C1 double 1.220 0.020
X C1 C2A single 1.510 0.020
X C1 C12 single 1.500 0.020
X C2A C3 single 1.524 0.020
X H2A1 C2A single 1.092 0.020
X H2A2 C2A single 1.092 0.020
X C3 C3A single 1.511 0.020
X H31 C3 single 1.092 0.020
X H32 C3 single 1.092 0.020
X C3A C4A single 1.490 0.020
X C3A C12 double 1.487 0.020
X C4A C4B single 1.490 0.020
X C4A C10 double 1.490 0.020
X O4 C4B single 1.370 0.020
X C4B C5B double 1.390 0.020
X CM O4 single 1.426 0.020
X HM1 CM single 1.059 0.020
X HM2 CM single 1.059 0.020
X HM3 CM single 1.059 0.020
X C5B C5M single 1.390 0.020
X H5B C5B single 1.083 0.020
X C5M O6A single 1.370 0.020
X C5M C9B double 1.487 0.020
X O6A C6A single 1.426 0.020
X C6A O7 single 1.426 0.020
X C6A C9A single 1.524 0.020
X H6A C6A single 1.099 0.020
X O7 C8A single 1.426 0.020
X C9 C8A single 1.524 0.020
X H8A C8A single 1.099 0.020
X O9 C9 single 1.432 0.020
X C9A C9 single 1.524 0.020
X H9 C9 single 1.099 0.020
X HO9 O9 single 0.967 0.020
X C9B C9A single 1.480 0.020
X H9A C9A single 1.099 0.020
X C10 C9B single 1.490 0.020
X O10 C10 single 1.370 0.020
X C11 O10 deloc 1.370 0.020
X O11 C11 deloc 1.250 0.020
X C12 C11 single 1.487 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
X OP3 P OP1 119.900 3.000
X OP3 P OP2 119.900 3.000
X OP3 P "O5'" 108.200 3.000
X OP1 P OP2 119.900 3.000
X OP1 P "O5'" 108.200 3.000
X OP2 P "O5'" 108.200 3.000
X P "O5'" "C5'" 120.500 3.000
X "O5'" "C5'" "H5'" 109.470 3.000
X "O5'" "C5'" "H5''" 109.470 3.000
X "O5'" "C5'" "C4'" 109.470 3.000
X "H5'" "C5'" "H5''" 107.900 3.000
X "H5'" "C5'" "C4'" 109.470 3.000
X "H5''" "C5'" "C4'" 109.470 3.000
X "C5'" "C4'" "H4'" 108.340 3.000
X "C5'" "C4'" "C3'" 111.000 3.000
X "C5'" "C4'" "O4'" 109.470 3.000
X "H4'" "C4'" "C3'" 108.340 3.000
X "H4'" "C4'" "O4'" 109.470 3.000
X "C3'" "C4'" "O4'" 109.470 3.000
X "C4'" "C3'" "H3'" 108.340 3.000
X "C4'" "C3'" "C2'" 111.000 3.000
X "C4'" "C3'" "O3'" 109.470 3.000
X "H3'" "C3'" "C2'" 108.340 3.000
X "H3'" "C3'" "O3'" 109.470 3.000
X "C2'" "C3'" "O3'" 109.470 3.000
X "C3'" "C2'" "H2'" 109.470 3.000
X "C3'" "C2'" "H2''" 109.470 3.000
X "C3'" "C2'" "C1'" 111.000 3.000
X "H2'" "C2'" "H2''" 107.900 3.000
X "H2'" "C2'" "C1'" 109.470 3.000
X "H2''" "C2'" "C1'" 109.470 3.000
X "C2'" "C1'" "H1'" 108.340 3.000
X "C2'" "C1'" "O4'" 109.470 3.000
X "C2'" "C1'" N9 109.470 3.000
X "H1'" "C1'" "O4'" 109.470 3.000
X "H1'" "C1'" N9 109.470 3.000
X "O4'" "C1'" N9 109.470 3.000
X "C1'" "O4'" "C4'" 111.800 3.000
X "C1'" N9 C4 126.000 3.000
X "C1'" N9 C8 126.000 3.000
X C4 N9 C8 108.000 3.000
X N9 C4 N3 132.000 3.000
X N9 C4 C5 108.000 3.000
X N3 C4 C5 120.000 3.000
X C4 N3 C2 120.000 3.000
X N3 C2 N2 120.000 3.000
X N3 C2 N1 120.000 3.000
X N2 C2 N1 120.000 3.000
X C2 N2 H22 120.000 3.000
X C2 N2 H21 120.000 3.000
X H22 N2 H21 120.000 3.000
X C2 N1 H1 120.000 3.000
X C2 N1 C6 120.000 3.000
X H1 N1 C6 120.000 3.000
X N1 C6 O6 120.000 3.000
X N1 C6 C5 120.000 3.000
X O6 C6 C5 120.000 3.000
X C4 C5 N7 108.000 3.000
X C4 C5 C6 120.000 3.000
X N7 C5 C6 120.000 3.000
X C5 N7 C8 108.000 3.000
X C5 N7 C8A 126.000 3.000
X C8 N7 C8A 126.000 3.000
X N7 C8 H8 126.000 3.000
X N7 C8 N9 108.000 3.000
X H8 C8 N9 126.000 3.000
X N7 C8A H8A 109.470 3.000
X N7 C8A O7 109.470 3.000
X N7 C8A C9 109.470 3.000
X H8A C8A O7 109.470 3.000
X H8A C8A C9 108.340 3.000
X O7 C8A C9 109.470 3.000
X C8A O7 C6A 111.800 3.000
X C8A C9 H9 108.340 3.000
X C8A C9 O9 109.470 3.000
X C8A C9 C9A 111.000 3.000
X H9 C9 O9 109.470 3.000
X H9 C9 C9A 108.340 3.000
X O9 C9 C9A 109.470 3.000
X C9 O9 HO9 109.470 3.000
X C9 C9A H9A 108.340 3.000
X C9 C9A C6A 111.000 3.000
X C9 C9A C9B 109.470 3.000
X H9A C9A C6A 108.340 3.000
X H9A C9A C9B 109.470 3.000
X C6A C9A C9B 109.470 3.000
X C9A C6A H6A 108.340 3.000
X C9A C6A O6A 109.470 3.000
X C9A C6A O7 109.470 3.000
X H6A C6A O6A 109.470 3.000
X H6A C6A O7 109.470 3.000
X O6A C6A O7 109.470 3.000
X C6A O6A C5M 120.000 3.000
X C9A C9B C5M 120.000 3.000
X C9A C9B C10 120.000 3.000
X C5M C9B C10 120.000 3.000
X C9B C5M C5B 120.000 3.000
X C9B C5M O6A 120.000 3.000
X C5B C5M O6A 120.000 3.000
X C5M C5B H5B 120.000 3.000
X C5M C5B C4B 120.000 3.000
X H5B C5B C4B 120.000 3.000
X C5B C4B O4 120.000 3.000
X C5B C4B C4A 120.000 3.000
X O4 C4B C4A 120.000 3.000
X C4B O4 CM 120.000 3.000
X O4 CM HM3 109.470 3.000
X O4 CM HM2 109.470 3.000
X O4 CM HM1 109.470 3.000
X HM3 CM HM2 109.470 3.000
X HM3 CM HM1 109.470 3.000
X HM2 CM HM1 109.470 3.000
X C9B C10 C4A 120.000 3.000
X C9B C10 O10 120.000 3.000
X C4A C10 O10 120.000 3.000
X C10 C4A C3A 120.000 3.000
X C10 C4A C4B 120.000 3.000
X C3A C4A C4B 120.000 3.000
X C10 O10 C11 120.000 3.000
X O10 C11 C12 120.000 3.000
X O10 C11 O11 120.000 3.000
X C12 C11 O11 120.000 3.000
X C11 C12 C3A 120.000 3.000
X C11 C12 C1 120.000 3.000
X C3A C12 C1 120.000 3.000
X C12 C3A C3 120.000 3.000
X C12 C3A C4A 120.000 3.000
X C3 C3A C4A 120.000 3.000
X C3A C3 H31 109.470 3.000
X C3A C3 H32 109.470 3.000
X C3A C3 C2A 109.470 3.000
X H31 C3 H32 107.900 3.000
X H31 C3 C2A 109.470 3.000
X H32 C3 C2A 109.470 3.000
X C3 C2A H2A2 109.470 3.000
X C3 C2A H2A1 109.470 3.000
X C3 C2A C1 109.470 3.000
X H2A2 C2A H2A1 107.900 3.000
X H2A2 C2A C1 109.470 3.000
X H2A1 C2A C1 109.470 3.000
X C12 C1 O1 120.500 3.000
X C12 C1 C2A 120.000 3.000
X O1 C1 C2A 120.500 3.000
X "C3'" "O3'" "HO3'" 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
X var_1 OP3 P "O5'" "C5'" -65.029 20.000 1
X var_2 P "O5'" "C5'" "C4'" 179.963 20.000 1
X var_3 "O5'" "C5'" "C4'" "C3'" -174.991 20.000 3
X var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
X var_5 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
X var_6 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
X var_7 "C3'" "C2'" "C1'" N9 120.000 20.000 3
X var_8 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
X var_9 "C2'" "C1'" N9 C4 85.299 20.000 1
X CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
X CONST_2 "C1'" N9 C4 C5 180.000 0.000 0
X CONST_3 N9 C4 N3 C2 180.000 0.000 0
X CONST_4 C4 N3 C2 N1 0.000 0.000 0
X CONST_5 N3 C2 N2 H21 0.056 0.000 0
X CONST_6 N3 C2 N1 C6 0.000 0.000 0
X CONST_7 C2 N1 C6 O6 180.000 0.000 0
X CONST_8 N9 C4 C5 N7 0.000 0.000 0
X CONST_9 C4 C5 C6 N1 0.000 0.000 0
X CONST_10 C4 C5 N7 C8A 180.000 0.000 0
X CONST_11 C5 N7 C8 N9 0.000 0.000 0
X var_10 C5 N7 C8A C9 84.540 20.000 1
X var_11 N7 C8A O7 C6A -120.000 20.000 1
X var_12 N7 C8A C9 C9A 150.000 20.000 3
X var_13 C8A C9 O9 HO9 61.440 20.000 1
X var_14 C8A C9 C9A C9B -120.000 20.000 3
X var_15 C9 C9A C6A O6A -90.000 20.000 3
X var_16 C9A C6A O7 C8A -30.000 20.000 1
X var_17 C9A C6A O6A C5M -30.000 20.000 1
X var_18 C9 C9A C9B C10 -90.000 20.000 1
X CONST_12 C9A C9B C5M C5B 180.000 0.000 0
X var_19 C9B C5M O6A C6A 30.000 20.000 1
X CONST_13 C9B C5M C5B C4B 0.000 0.000 0
X CONST_14 C5M C5B C4B O4 180.000 0.000 0
X var_20 C5B C4B O4 CM 0.063 20.000 1
X var_21 C4B O4 CM HM1 -60.055 20.000 1
X CONST_15 C9A C9B C10 O10 0.000 0.000 0
X CONST_16 C9B C10 C4A C3A 180.000 0.000 0
X CONST_17 C10 C4A C4B C5B 0.000 0.000 0
X CONST_18 C9B C10 O10 C11 150.000 0.000 0
X CONST_19 C10 O10 C11 O11 -150.000 0.000 0
X CONST_20 O10 C11 C12 C1 150.000 0.000 0
X CONST_21 C11 C12 C3A C3 180.000 0.000 0
X CONST_22 C12 C3A C4A C10 0.000 0.000 0
X var_22 C12 C3A C3 C2A 0.000 20.000 2
X var_23 C3A C3 C2A C1 0.000 20.000 3
X var_24 C11 C12 C1 O1 0.000 20.000 1
X var_25 C12 C1 C2A C3 0.000 20.000 3
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
X chir_01 "C4'" "C5'" "O4'" "C3'" negativ
X chir_02 "C3'" "C4'" "O3'" "C2'" negativ
X chir_03 "C1'" "O4'" "C2'" N9 positiv
X chir_04 C6A O6A O7 C9A negativ
X chir_05 C8A N7 O7 C9 positiv
X chir_06 C9 C8A O9 C9A positiv
X chir_07 C9A C6A C9 C9B negativ
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
X plan-1 N9 0.020
X plan-1 "C1'" 0.020
X plan-1 C8 0.020
X plan-1 C4 0.020
X plan-1 N7 0.020
X plan-1 H8 0.020
X plan-1 C5 0.020
X plan-1 C8A 0.020
X plan-1 C6 0.020
X plan-1 N1 0.020
X plan-1 C2 0.020
X plan-1 N3 0.020
X plan-1 O6 0.020
X plan-1 H1 0.020
X plan-1 N2 0.020
X plan-1 H22 0.020
X plan-1 H21 0.020
X plan-2 N2 0.020
X plan-2 C2 0.020
X plan-2 H21 0.020
X plan-2 H22 0.020
X plan-3 C1 0.020
X plan-3 O1 0.020
X plan-3 C2A 0.020
X plan-3 C12 0.020
X plan-4 C3A 0.020
X plan-4 C3 0.020
X plan-4 C4A 0.020
X plan-4 C12 0.020
X plan-4 O10 0.020
X plan-4 C11 0.020
X plan-4 C4B 0.020
X plan-4 C10 0.020
X plan-4 C5B 0.020
X plan-4 C5M 0.020
X plan-4 C9B 0.020
X plan-4 O4 0.020
X plan-4 H5B 0.020
X plan-4 O6A 0.020
X plan-4 C9A 0.020
X plan-4 O11 0.020
X plan-4 C1 0.020
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