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
|
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
TTD TTD 'CIS-SYN CYCLOBUTANE THYMINE DIMER ' non-polymer 66 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TTD
#
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
TTD O4T O O 0.000 0.000 0.000 0.000
TTD C4T C C 0.000 -1.190 0.322 -0.040
TTD N3T N NH1 0.000 -1.625 1.450 -0.723
TTD HT H H 0.000 -0.895 2.058 -1.064
TTD C2T C C 0.000 -2.928 1.862 -1.006
TTD O2T O O 0.000 -3.118 2.927 -1.604
TTD C5T C CT 0.000 -2.308 -0.445 0.665
TTD C5M C CH3 0.000 -1.939 -1.921 0.732
TTD H73 H H 0.000 -2.667 -2.442 1.299
TTD H72 H H 0.000 -1.903 -2.321 -0.248
TTD H71 H H 0.000 -0.991 -2.027 1.191
TTD C5 C CT 0.000 -2.789 0.120 2.040
TTD C5A C CH3 0.000 -2.321 -0.672 3.247
TTD H5A3 H H 0.000 -3.106 -0.729 3.955
TTD H5A2 H H 0.000 -2.048 -1.648 2.942
TTD H5A1 H H 0.000 -1.486 -0.190 3.682
TTD C4 C C 0.000 -2.625 1.637 2.304
TTD O4 O O 0.000 -1.541 2.186 2.523
TTD N3 N NH1 0.000 -3.819 2.361 2.292
TTD HN3 H H 0.000 -3.722 3.365 2.229
TTD C2 C C 0.000 -5.133 1.881 2.356
TTD O2 O O 0.000 -6.068 2.644 2.615
TTD C6T C CH1 0.000 -3.764 -0.278 0.147
TTD H6T H H 0.000 -4.093 -1.165 -0.412
TTD N1T N NT 0.000 -3.968 0.973 -0.649
TTD C1R C CH1 0.000 -5.226 1.178 -1.380
TTD H1R H H 0.000 -5.520 2.231 -1.269
TTD C2R C CH2 0.000 -5.089 0.871 -2.882
TTD H2R1 H H 0.000 -4.077 0.559 -3.147
TTD H2R2 H H 0.000 -5.383 1.719 -3.504
TTD "C3'" C CH1 0.000 -6.050 -0.280 -3.107
TTD H1 H H 0.000 -5.554 -1.240 -2.906
TTD "O3'" O OH1 0.000 -6.600 -0.272 -4.407
TTD "HO3'" H H 0.000 -5.908 -0.052 -5.043
TTD "C4'" C CH1 0.000 -7.096 0.008 -2.053
TTD "H4'" H H 0.000 -7.676 0.888 -2.363
TTD O4R O O2 0.000 -6.306 0.358 -0.903
TTD C5R C CH2 0.000 -8.061 -1.130 -1.754
TTD H5R1 H H 0.000 -8.650 -1.337 -2.650
TTD H5R2 H H 0.000 -8.727 -0.824 -0.944
TTD O5R O O2 0.000 -7.353 -2.300 -1.370
TTD PB P P 0.000 -8.105 -3.397 -0.446
TTD O4P O OP -0.500 -7.055 -4.418 -0.215
TTD O5P O OP -0.500 -9.366 -3.940 -1.006
TTD O3R O O2 0.000 -8.272 -2.688 1.003
TTD C6 C CH1 0.000 -4.193 -0.361 1.648
TTD H6 H H 0.000 -4.336 -1.408 1.948
TTD N1 N N 0.000 -5.275 0.491 2.205
TTD "C1'" C CH1 0.000 -6.459 -0.140 2.833
TTD "H1'" H H 0.000 -6.886 0.566 3.559
TTD "O4'" O O2 0.000 -6.086 -1.350 3.535
TTD "C2'" C CH2 0.000 -7.547 -0.540 1.855
TTD "H2'" H H 0.000 -7.525 0.038 0.928
TTD "H2''" H H 0.000 -8.550 -0.494 2.286
TTD C3R C CH1 0.000 -7.187 -1.979 1.562
TTD H3R H H 0.000 -6.311 -2.030 0.900
TTD C4R C CH1 0.000 -6.826 -2.448 2.962
TTD H4R H H 0.000 -7.748 -2.603 3.540
TTD "C5'" C CH2 0.000 -5.997 -3.716 2.997
TTD "H5''" H H 0.000 -5.060 -3.561 2.458
TTD "H5'" H H 0.000 -6.551 -4.535 2.532
TTD "O5'" O O2 0.000 -5.719 -4.040 4.348
TTD P P P 0.000 -4.841 -5.363 4.661
TTD OP3 O OP -0.666 -5.597 -6.452 3.931
TTD OP1 O OP -0.666 -4.593 -5.632 6.129
TTD OP2 O OP -0.666 -3.598 -5.177 3.819
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
TTD O4T n/a C4T START
TTD C4T O4T C5T .
TTD N3T C4T C2T .
TTD HT N3T . .
TTD C2T N3T O2T .
TTD O2T C2T . .
TTD C5T C4T C6T .
TTD C5M C5T H71 .
TTD H73 C5M . .
TTD H72 C5M . .
TTD H71 C5M . .
TTD C5 C5T C4 .
TTD C5A C5 H5A1 .
TTD H5A3 C5A . .
TTD H5A2 C5A . .
TTD H5A1 C5A . .
TTD C4 C5 N3 .
TTD O4 C4 . .
TTD N3 C4 C2 .
TTD HN3 N3 . .
TTD C2 N3 O2 .
TTD O2 C2 . .
TTD C6T C5T C6 .
TTD H6T C6T . .
TTD N1T C6T C1R .
TTD C1R N1T C2R .
TTD H1R C1R . .
TTD C2R C1R "C3'" .
TTD H2R1 C2R . .
TTD H2R2 C2R . .
TTD "C3'" C2R "C4'" .
TTD H1 "C3'" . .
TTD "O3'" "C3'" "HO3'" .
TTD "HO3'" "O3'" . .
TTD "C4'" "C3'" C5R .
TTD "H4'" "C4'" . .
TTD O4R "C4'" . .
TTD C5R "C4'" O5R .
TTD H5R1 C5R . .
TTD H5R2 C5R . .
TTD O5R C5R PB .
TTD PB O5R O3R .
TTD O4P PB . .
TTD O5P PB . .
TTD O3R PB . .
TTD C6 C6T N1 .
TTD H6 C6 . .
TTD N1 C6 "C1'" .
TTD "C1'" N1 "C2'" .
TTD "H1'" "C1'" . .
TTD "O4'" "C1'" . .
TTD "C2'" "C1'" C3R .
TTD "H2'" "C2'" . .
TTD "H2''" "C2'" . .
TTD C3R "C2'" C4R .
TTD H3R C3R . .
TTD C4R C3R "C5'" .
TTD H4R C4R . .
TTD "C5'" C4R "O5'" .
TTD "H5''" "C5'" . .
TTD "H5'" "C5'" . .
TTD "O5'" "C5'" P .
TTD P "O5'" OP2 .
TTD OP3 P . .
TTD OP1 P . .
TTD OP2 P . END
TTD C4R "O4'" . ADD
TTD C3R O3R . ADD
TTD N1 C2 . ADD
TTD C5 C6 . ADD
TTD O4R C1R . ADD
TTD N1T C2T . 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
TTD OP1 P deloc 1.510 0.020
TTD OP2 P deloc 1.510 0.020
TTD OP3 P deloc 1.510 0.020
TTD P "O5'" single 1.610 0.020
TTD "O5'" "C5'" single 1.426 0.020
TTD "C5'" C4R single 1.524 0.020
TTD "H5'" "C5'" single 1.092 0.020
TTD "H5''" "C5'" single 1.092 0.020
TTD C4R "O4'" single 1.426 0.020
TTD C4R C3R single 1.524 0.020
TTD H4R C4R single 1.099 0.020
TTD "O4'" "C1'" single 1.426 0.020
TTD C3R O3R single 1.426 0.020
TTD C3R "C2'" single 1.524 0.020
TTD H3R C3R single 1.099 0.020
TTD O3R PB single 1.610 0.020
TTD "C2'" "C1'" single 1.524 0.020
TTD "H2'" "C2'" single 1.092 0.020
TTD "H2''" "C2'" single 1.092 0.020
TTD "C1'" N1 single 1.455 0.020
TTD "H1'" "C1'" single 1.099 0.020
TTD N1 C2 single 1.330 0.020
TTD N1 C6 single 1.455 0.020
TTD O2 C2 double 1.220 0.020
TTD C2 N3 single 1.330 0.020
TTD N3 C4 single 1.330 0.020
TTD HN3 N3 single 1.010 0.020
TTD O4 C4 double 1.220 0.020
TTD C4 C5 single 1.507 0.020
TTD C5A C5 single 1.524 0.020
TTD C5 C6 single 1.524 0.020
TTD C5 C5T single 1.524 0.020
TTD H5A1 C5A single 1.059 0.020
TTD H5A2 C5A single 1.059 0.020
TTD H5A3 C5A single 1.059 0.020
TTD C6 C6T single 1.524 0.020
TTD H6 C6 single 1.099 0.020
TTD O5P PB deloc 1.510 0.020
TTD O4P PB deloc 1.510 0.020
TTD PB O5R single 1.610 0.020
TTD O5R C5R single 1.426 0.020
TTD C5R "C4'" single 1.524 0.020
TTD H5R1 C5R single 1.092 0.020
TTD H5R2 C5R single 1.092 0.020
TTD O4R C1R single 1.426 0.020
TTD O4R "C4'" single 1.426 0.020
TTD C2R C1R single 1.524 0.020
TTD "C3'" C2R single 1.524 0.020
TTD H2R1 C2R single 1.092 0.020
TTD H2R2 C2R single 1.092 0.020
TTD C1R N1T single 1.469 0.020
TTD H1R C1R single 1.099 0.020
TTD N1T C2T single 1.416 0.020
TTD N1T C6T single 1.469 0.020
TTD O2T C2T double 1.220 0.020
TTD C2T N3T single 1.330 0.020
TTD N3T C4T single 1.330 0.020
TTD HT N3T single 1.010 0.020
TTD C4T O4T double 1.220 0.020
TTD C5T C4T single 1.507 0.020
TTD C5M C5T single 1.524 0.020
TTD C6T C5T single 1.524 0.020
TTD H71 C5M single 1.059 0.020
TTD H72 C5M single 1.059 0.020
TTD H73 C5M single 1.059 0.020
TTD H6T C6T single 1.099 0.020
TTD "C4'" "C3'" single 1.524 0.020
TTD "H4'" "C4'" single 1.099 0.020
TTD "O3'" "C3'" single 1.432 0.020
TTD H1 "C3'" single 1.099 0.020
TTD "HO3'" "O3'" single 0.967 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
TTD O4T C4T N3T 123.000 3.000
TTD O4T C4T C5T 120.500 3.000
TTD N3T C4T C5T 116.500 3.000
TTD C4T N3T HT 120.000 3.000
TTD C4T N3T C2T 120.000 3.000
TTD HT N3T C2T 120.000 3.000
TTD N3T C2T O2T 123.000 3.000
TTD N3T C2T N1T 120.000 3.000
TTD O2T C2T N1T 120.000 3.000
TTD C4T C5T C5M 109.470 3.000
TTD C4T C5T C5 111.000 3.000
TTD C4T C5T C6T 109.470 3.000
TTD C5M C5T C5 111.000 3.000
TTD C5M C5T C6T 111.000 3.000
TTD C5 C5T C6T 111.000 3.000
TTD C5T C5M H73 109.470 3.000
TTD C5T C5M H72 109.470 3.000
TTD C5T C5M H71 109.470 3.000
TTD H73 C5M H72 109.470 3.000
TTD H73 C5M H71 109.470 3.000
TTD H72 C5M H71 109.470 3.000
TTD C5T C5 C5A 111.000 3.000
TTD C5T C5 C4 111.000 3.000
TTD C5T C5 C6 111.000 3.000
TTD C5A C5 C4 109.470 3.000
TTD C5A C5 C6 111.000 3.000
TTD C4 C5 C6 109.470 3.000
TTD C5 C5A H5A3 109.470 3.000
TTD C5 C5A H5A2 109.470 3.000
TTD C5 C5A H5A1 109.470 3.000
TTD H5A3 C5A H5A2 109.470 3.000
TTD H5A3 C5A H5A1 109.470 3.000
TTD H5A2 C5A H5A1 109.470 3.000
TTD C5 C4 O4 120.500 3.000
TTD C5 C4 N3 116.500 3.000
TTD O4 C4 N3 123.000 3.000
TTD C4 N3 HN3 120.000 3.000
TTD C4 N3 C2 120.000 3.000
TTD HN3 N3 C2 120.000 3.000
TTD N3 C2 O2 123.000 3.000
TTD N3 C2 N1 120.000 3.000
TTD O2 C2 N1 123.000 3.000
TTD C5T C6T H6T 108.340 3.000
TTD C5T C6T N1T 109.500 3.000
TTD C5T C6T C6 111.000 3.000
TTD H6T C6T N1T 109.500 3.000
TTD H6T C6T C6 108.340 3.000
TTD N1T C6T C6 109.500 3.000
TTD C6T N1T C1R 109.500 3.000
TTD C6T N1T C2T 109.470 3.000
TTD C1R N1T C2T 109.470 3.000
TTD N1T C1R H1R 109.500 3.000
TTD N1T C1R C2R 109.500 3.000
TTD N1T C1R O4R 109.500 3.000
TTD H1R C1R C2R 108.340 3.000
TTD H1R C1R O4R 109.470 3.000
TTD C2R C1R O4R 109.470 3.000
TTD C1R C2R H2R1 109.470 3.000
TTD C1R C2R H2R2 109.470 3.000
TTD C1R C2R "C3'" 111.000 3.000
TTD H2R1 C2R H2R2 107.900 3.000
TTD H2R1 C2R "C3'" 109.470 3.000
TTD H2R2 C2R "C3'" 109.470 3.000
TTD C2R "C3'" H1 108.340 3.000
TTD C2R "C3'" "O3'" 109.470 3.000
TTD C2R "C3'" "C4'" 111.000 3.000
TTD H1 "C3'" "O3'" 109.470 3.000
TTD H1 "C3'" "C4'" 108.340 3.000
TTD "O3'" "C3'" "C4'" 109.470 3.000
TTD "C3'" "O3'" "HO3'" 109.470 3.000
TTD "C3'" "C4'" "H4'" 108.340 3.000
TTD "C3'" "C4'" O4R 109.470 3.000
TTD "C3'" "C4'" C5R 111.000 3.000
TTD "H4'" "C4'" O4R 109.470 3.000
TTD "H4'" "C4'" C5R 108.340 3.000
TTD O4R "C4'" C5R 109.470 3.000
TTD "C4'" O4R C1R 111.800 3.000
TTD "C4'" C5R H5R1 109.470 3.000
TTD "C4'" C5R H5R2 109.470 3.000
TTD "C4'" C5R O5R 109.470 3.000
TTD H5R1 C5R H5R2 107.900 3.000
TTD H5R1 C5R O5R 109.470 3.000
TTD H5R2 C5R O5R 109.470 3.000
TTD C5R O5R PB 120.500 3.000
TTD O5R PB O4P 108.200 3.000
TTD O5R PB O5P 108.200 3.000
TTD O5R PB O3R 102.600 3.000
TTD O4P PB O5P 119.900 3.000
TTD O4P PB O3R 108.200 3.000
TTD O5P PB O3R 108.200 3.000
TTD PB O3R C3R 120.500 3.000
TTD C6T C6 H6 108.340 3.000
TTD C6T C6 N1 105.000 3.000
TTD C6T C6 C5 111.000 3.000
TTD H6 C6 N1 109.470 3.000
TTD H6 C6 C5 108.340 3.000
TTD N1 C6 C5 109.500 3.000
TTD C6 N1 "C1'" 120.000 3.000
TTD C6 N1 C2 121.000 3.000
TTD "C1'" N1 C2 121.000 3.000
TTD N1 "C1'" "H1'" 109.470 3.000
TTD N1 "C1'" "O4'" 109.500 3.000
TTD N1 "C1'" "C2'" 105.000 3.000
TTD "H1'" "C1'" "O4'" 109.470 3.000
TTD "H1'" "C1'" "C2'" 108.340 3.000
TTD "O4'" "C1'" "C2'" 109.470 3.000
TTD "C1'" "O4'" C4R 111.800 3.000
TTD "C1'" "C2'" "H2'" 109.470 3.000
TTD "C1'" "C2'" "H2''" 109.470 3.000
TTD "C1'" "C2'" C3R 111.000 3.000
TTD "H2'" "C2'" "H2''" 107.900 3.000
TTD "H2'" "C2'" C3R 109.470 3.000
TTD "H2''" "C2'" C3R 109.470 3.000
TTD "C2'" C3R H3R 108.340 3.000
TTD "C2'" C3R C4R 111.000 3.000
TTD "C2'" C3R O3R 109.470 3.000
TTD H3R C3R C4R 108.340 3.000
TTD H3R C3R O3R 109.470 3.000
TTD C4R C3R O3R 109.470 3.000
TTD C3R C4R H4R 108.340 3.000
TTD C3R C4R "C5'" 111.000 3.000
TTD C3R C4R "O4'" 109.470 3.000
TTD H4R C4R "C5'" 108.340 3.000
TTD H4R C4R "O4'" 109.470 3.000
TTD "C5'" C4R "O4'" 109.470 3.000
TTD C4R "C5'" "H5''" 109.470 3.000
TTD C4R "C5'" "H5'" 109.470 3.000
TTD C4R "C5'" "O5'" 109.470 3.000
TTD "H5''" "C5'" "H5'" 107.900 3.000
TTD "H5''" "C5'" "O5'" 109.470 3.000
TTD "H5'" "C5'" "O5'" 109.470 3.000
TTD "C5'" "O5'" P 120.500 3.000
TTD "O5'" P OP3 108.200 3.000
TTD "O5'" P OP1 108.200 3.000
TTD "O5'" P OP2 108.200 3.000
TTD OP3 P OP1 119.900 3.000
TTD OP3 P OP2 119.900 3.000
TTD OP1 P OP2 119.900 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
TTD CONST_1 O4T C4T N3T C2T 180.000 0.000 0
TTD CONST_2 C4T N3T C2T O2T 180.000 0.000 0
TTD var_1 O4T C4T C5T C6T -150.000 20.000 1
TTD var_2 C4T C5T C5M H71 54.681 20.000 1
TTD var_3 C4T C5T C5 C4 26.873 20.000 1
TTD var_4 C5T C5 C6 C6T -30.000 20.000 1
TTD var_5 C5T C5 C5A H5A1 99.808 20.000 1
TTD var_6 C5T C5 C4 N3 120.000 20.000 1
TTD CONST_3 C5 C4 N3 C2 0.000 0.000 0
TTD CONST_4 C4 N3 C2 O2 150.000 0.000 0
TTD var_7 C4T C5T C6T C6 -150.000 20.000 1
TTD var_8 C5T C6T N1T C1R 180.000 20.000 1
TTD var_9 C6T N1T C2T N3T 0.000 20.000 1
TTD var_10 C6T N1T C1R C2R -100.788 20.000 1
TTD var_11 N1T C1R C2R "C3'" 120.000 20.000 3
TTD var_12 C1R C2R "C3'" "C4'" 30.000 20.000 3
TTD var_13 C2R "C3'" "O3'" "HO3'" 41.560 20.000 1
TTD var_14 C2R "C3'" "C4'" C5R 180.000 20.000 3
TTD var_15 "C3'" "C4'" O4R C1R 30.000 20.000 1
TTD var_16 "C4'" O4R C1R N1T -150.000 20.000 1
TTD var_17 "C3'" "C4'" C5R O5R 56.477 20.000 3
TTD var_18 "C4'" C5R O5R PB 154.974 20.000 1
TTD var_19 C5R O5R PB O3R -69.547 20.000 1
TTD var_20 O5R PB O3R C3R -44.302 20.000 1
TTD var_21 C5T C6T C6 N1 140.755 20.000 3
TTD var_22 C6T C6 N1 "C1'" 120.000 20.000 3
TTD CONST_5 C6 N1 C2 N3 -30.000 0.000 0
TTD var_23 C6 N1 "C1'" "C2'" -84.536 20.000 3
TTD var_24 N1 "C1'" "O4'" C4R -120.000 20.000 1
TTD var_25 N1 "C1'" "C2'" C3R 90.000 20.000 3
TTD var_26 "C1'" "C2'" C3R C4R 30.000 20.000 3
TTD var_27 "C2'" C3R O3R PB 122.190 20.000 1
TTD var_28 "C2'" C3R C4R "C5'" -150.000 20.000 3
TTD var_29 C3R C4R "O4'" "C1'" 30.000 20.000 1
TTD var_30 C3R C4R "C5'" "O5'" 179.505 20.000 3
TTD var_31 C4R "C5'" "O5'" P 179.954 20.000 1
TTD var_32 "C5'" "O5'" P OP2 53.209 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
TTD chir_01 C4R "C5'" "O4'" C3R negativ
TTD chir_02 C3R C4R O3R "C2'" negativ
TTD chir_03 "C1'" "O4'" "C2'" N1 positiv
TTD chir_04 C5 C4 C5A C6 negativ
TTD chir_05 C6 N1 C5 C6T positiv
TTD chir_06 C1R O4R C2R N1T positiv
TTD chir_07 N1T C1R C2T C6T positiv
TTD chir_08 C5T C5 C4T C5M negativ
TTD chir_09 C6T C6 N1T C5T negativ
TTD chir_10 "C4'" C5R O4R "C3'" negativ
TTD chir_11 "C3'" C2R "C4'" "O3'" 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
TTD plan-1 N1 0.020
TTD plan-1 "C1'" 0.020
TTD plan-1 C2 0.020
TTD plan-1 C6 0.020
TTD plan-2 C2 0.020
TTD plan-2 N1 0.020
TTD plan-2 O2 0.020
TTD plan-2 N3 0.020
TTD plan-2 HN3 0.020
TTD plan-3 N3 0.020
TTD plan-3 C2 0.020
TTD plan-3 C4 0.020
TTD plan-3 HN3 0.020
TTD plan-4 C4 0.020
TTD plan-4 N3 0.020
TTD plan-4 O4 0.020
TTD plan-4 C5 0.020
TTD plan-4 HN3 0.020
TTD plan-5 C2T 0.020
TTD plan-5 N1T 0.020
TTD plan-5 O2T 0.020
TTD plan-5 N3T 0.020
TTD plan-5 HT 0.020
TTD plan-6 N3T 0.020
TTD plan-6 C2T 0.020
TTD plan-6 C4T 0.020
TTD plan-6 HT 0.020
TTD plan-7 C4T 0.020
TTD plan-7 N3T 0.020
TTD plan-7 O4T 0.020
TTD plan-7 C5T 0.020
TTD plan-7 HT 0.020
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