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
|
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
DM8 DM8 '2'-BROMO-4'-EPIDAUNORUBICIN ' non-polymer 67 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DM8
#
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
DM8 BR BR BR 0.000 0.000 0.000 0.000
DM8 "C2'" C CH1 0.000 -1.701 0.983 -0.067
DM8 "H2'" H H 0.000 -1.992 1.144 -1.114
DM8 "C3'" C CH1 0.000 -1.537 2.336 0.633
DM8 "H3'" H H 0.000 -2.452 2.931 0.504
DM8 "N3'" N NH2 0.000 -0.395 3.058 0.057
DM8 "HN'2" H H 0.000 0.395 3.313 0.639
DM8 "HN'1" H H 0.000 -0.388 3.306 -0.925
DM8 "C4'" C CH1 0.000 -1.289 2.089 2.125
DM8 "H4'" H H 0.000 -0.321 1.586 2.259
DM8 "O4'" O OH1 0.000 -1.281 3.335 2.824
DM8 "HO4'" H H 0.000 -1.131 3.175 3.765
DM8 "C5'" C CH1 0.000 -2.408 1.201 2.675
DM8 "H5'" H H 0.000 -3.377 1.696 2.519
DM8 "C6'" C CH3 0.000 -2.186 0.977 4.173
DM8 "H6'3" H H 0.000 -1.253 0.498 4.326
DM8 "H6'2" H H 0.000 -2.189 1.910 4.676
DM8 "H6'1" H H 0.000 -2.962 0.367 4.559
DM8 "O5'" O O2 0.000 -2.403 -0.055 2.002
DM8 "C1'" C CH1 0.000 -2.789 0.180 0.649
DM8 "H1'" H H 0.000 -2.928 -0.783 0.137
DM8 O7 O O2 0.000 -4.014 0.912 0.624
DM8 C7 C CH1 0.000 -5.045 0.008 1.028
DM8 H7 H H 0.000 -4.631 -1.009 1.088
DM8 C20 C CR6 0.000 -6.153 0.032 0.009
DM8 C6 C CR6 0.000 -5.784 0.050 -1.343
DM8 O6 O OH1 0.000 -4.472 0.053 -1.682
DM8 H6 H H 0.000 -4.152 -0.858 -1.730
DM8 C19 C CR6 0.000 -7.479 0.034 0.360
DM8 C10 C CH2 0.000 -7.938 0.025 1.796
DM8 H101 H H 0.000 -8.782 -0.661 1.893
DM8 H102 H H 0.000 -8.257 1.033 2.071
DM8 C9 C CT 0.000 -6.808 -0.421 2.719
DM8 O9 O OH1 0.000 -7.190 -0.221 4.081
DM8 H9 H H 0.000 -7.984 -0.739 4.271
DM8 C13 C C 0.000 -6.507 -1.880 2.486
DM8 O13 O O 0.000 -6.780 -2.390 1.427
DM8 C14 C CH3 0.000 -5.866 -2.701 3.574
DM8 H143 H H 0.000 -4.925 -2.284 3.825
DM8 H142 H H 0.000 -6.490 -2.702 4.431
DM8 H141 H H 0.000 -5.731 -3.695 3.235
DM8 C8 C CH2 0.000 -5.566 0.419 2.402
DM8 H82 H H 0.000 -4.794 0.243 3.154
DM8 H81 H H 0.000 -5.826 1.480 2.392
DM8 C11 C CR6 0.000 -8.470 0.050 -0.631
DM8 O11 O OH1 0.000 -9.778 0.051 -0.275
DM8 H11 H H 0.000 -10.092 -0.860 -0.201
DM8 C18 C CR66 0.000 -8.119 0.064 -1.978
DM8 C17 C CR66 0.000 -6.756 0.067 -2.340
DM8 C5 C CR6 0.000 -6.379 0.083 -3.764
DM8 O5 O O 0.000 -5.236 0.334 -4.095
DM8 C12 C CR6 0.000 -9.153 0.079 -3.029
DM8 O12 O O 0.000 -10.311 0.327 -2.751
DM8 C15 C CR66 0.000 -8.766 -0.213 -4.426
DM8 C1 C CR16 0.000 -9.732 -0.489 -5.385
DM8 H1 H H 0.000 -10.780 -0.492 -5.114
DM8 C16 C CR66 0.000 -7.404 -0.216 -4.784
DM8 C4 C CR6 0.000 -7.036 -0.486 -6.104
DM8 O4 O O2 0.000 -5.728 -0.486 -6.461
DM8 C21 C CH3 0.000 -5.681 -0.799 -7.855
DM8 H213 H H 0.000 -6.116 -1.751 -8.019
DM8 H212 H H 0.000 -6.219 -0.067 -8.400
DM8 H211 H H 0.000 -4.673 -0.811 -8.181
DM8 C3 C CR16 0.000 -8.021 -0.760 -7.049
DM8 H3 H H 0.000 -7.739 -0.974 -8.072
DM8 C2 C CR16 0.000 -9.353 -0.761 -6.691
DM8 H2 H H 0.000 -10.109 -0.975 -7.436
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
DM8 BR n/a "C2'" START
DM8 "C2'" BR "C3'" .
DM8 "H2'" "C2'" . .
DM8 "C3'" "C2'" "C4'" .
DM8 "H3'" "C3'" . .
DM8 "N3'" "C3'" "HN'1" .
DM8 "HN'2" "N3'" . .
DM8 "HN'1" "N3'" . .
DM8 "C4'" "C3'" "C5'" .
DM8 "H4'" "C4'" . .
DM8 "O4'" "C4'" "HO4'" .
DM8 "HO4'" "O4'" . .
DM8 "C5'" "C4'" "O5'" .
DM8 "H5'" "C5'" . .
DM8 "C6'" "C5'" "H6'1" .
DM8 "H6'3" "C6'" . .
DM8 "H6'2" "C6'" . .
DM8 "H6'1" "C6'" . .
DM8 "O5'" "C5'" "C1'" .
DM8 "C1'" "O5'" O7 .
DM8 "H1'" "C1'" . .
DM8 O7 "C1'" C7 .
DM8 C7 O7 C20 .
DM8 H7 C7 . .
DM8 C20 C7 C19 .
DM8 C6 C20 O6 .
DM8 O6 C6 H6 .
DM8 H6 O6 . .
DM8 C19 C20 C11 .
DM8 C10 C19 C9 .
DM8 H101 C10 . .
DM8 H102 C10 . .
DM8 C9 C10 C8 .
DM8 O9 C9 H9 .
DM8 H9 O9 . .
DM8 C13 C9 C14 .
DM8 O13 C13 . .
DM8 C14 C13 H141 .
DM8 H143 C14 . .
DM8 H142 C14 . .
DM8 H141 C14 . .
DM8 C8 C9 H81 .
DM8 H82 C8 . .
DM8 H81 C8 . .
DM8 C11 C19 C18 .
DM8 O11 C11 H11 .
DM8 H11 O11 . .
DM8 C18 C11 C12 .
DM8 C17 C18 C5 .
DM8 C5 C17 O5 .
DM8 O5 C5 . .
DM8 C12 C18 C15 .
DM8 O12 C12 . .
DM8 C15 C12 C16 .
DM8 C1 C15 H1 .
DM8 H1 C1 . .
DM8 C16 C15 C4 .
DM8 C4 C16 C3 .
DM8 O4 C4 C21 .
DM8 C21 O4 H211 .
DM8 H213 C21 . .
DM8 H212 C21 . .
DM8 H211 C21 . .
DM8 C3 C4 C2 .
DM8 H3 C3 . .
DM8 C2 C3 H2 .
DM8 H2 C2 . END
DM8 C1 C2 . ADD
DM8 C5 C16 . ADD
DM8 C6 C17 . ADD
DM8 C7 C8 . ADD
DM8 "C1'" "C2'" . 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
DM8 C1 C2 double 1.390 0.020
DM8 C1 C15 single 1.390 0.020
DM8 H1 C1 single 1.083 0.020
DM8 C2 C3 single 1.390 0.020
DM8 H2 C2 single 1.083 0.020
DM8 C3 C4 double 1.390 0.020
DM8 H3 C3 single 1.083 0.020
DM8 C4 C16 single 1.490 0.020
DM8 O4 C4 single 1.370 0.020
DM8 C5 C16 single 1.490 0.020
DM8 C5 C17 single 1.490 0.020
DM8 O5 C5 double 1.250 0.020
DM8 C6 C17 double 1.490 0.020
DM8 C6 C20 single 1.487 0.020
DM8 O6 C6 single 1.362 0.020
DM8 C7 C8 single 1.524 0.020
DM8 C20 C7 single 1.480 0.020
DM8 C7 O7 single 1.426 0.020
DM8 H7 C7 single 1.099 0.020
DM8 C8 C9 single 1.524 0.020
DM8 H81 C8 single 1.092 0.020
DM8 H82 C8 single 1.092 0.020
DM8 C9 C10 single 1.524 0.020
DM8 C13 C9 single 1.507 0.020
DM8 O9 C9 single 1.432 0.020
DM8 C10 C19 single 1.511 0.020
DM8 H101 C10 single 1.092 0.020
DM8 H102 C10 single 1.092 0.020
DM8 C18 C11 double 1.490 0.020
DM8 C11 C19 single 1.487 0.020
DM8 O11 C11 single 1.362 0.020
DM8 C15 C12 single 1.490 0.020
DM8 C12 C18 single 1.490 0.020
DM8 O12 C12 double 1.250 0.020
DM8 C14 C13 single 1.500 0.020
DM8 O13 C13 double 1.220 0.020
DM8 H141 C14 single 1.059 0.020
DM8 H142 C14 single 1.059 0.020
DM8 H143 C14 single 1.059 0.020
DM8 C16 C15 double 1.490 0.020
DM8 C17 C18 single 1.490 0.020
DM8 C19 C20 double 1.487 0.020
DM8 C21 O4 single 1.426 0.020
DM8 H211 C21 single 1.059 0.020
DM8 H212 C21 single 1.059 0.020
DM8 H213 C21 single 1.059 0.020
DM8 H6 O6 single 0.967 0.020
DM8 O7 "C1'" single 1.426 0.020
DM8 H9 O9 single 0.967 0.020
DM8 H11 O11 single 0.967 0.020
DM8 "C1'" "C2'" single 1.524 0.020
DM8 "C1'" "O5'" single 1.426 0.020
DM8 "H1'" "C1'" single 1.099 0.020
DM8 "C3'" "C2'" single 1.524 0.020
DM8 "C2'" BR single 2.015 0.020
DM8 "H2'" "C2'" single 1.099 0.020
DM8 "C4'" "C3'" single 1.524 0.020
DM8 "N3'" "C3'" single 1.450 0.020
DM8 "H3'" "C3'" single 1.099 0.020
DM8 "C5'" "C4'" single 1.524 0.020
DM8 "O4'" "C4'" single 1.432 0.020
DM8 "H4'" "C4'" single 1.099 0.020
DM8 "C6'" "C5'" single 1.524 0.020
DM8 "O5'" "C5'" single 1.426 0.020
DM8 "H5'" "C5'" single 1.099 0.020
DM8 "H6'1" "C6'" single 1.059 0.020
DM8 "H6'2" "C6'" single 1.059 0.020
DM8 "H6'3" "C6'" single 1.059 0.020
DM8 "HO4'" "O4'" single 0.967 0.020
DM8 "HN'1" "N3'" single 1.010 0.020
DM8 "HN'2" "N3'" single 1.010 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
DM8 BR "C2'" "H2'" 109.500 3.000
DM8 BR "C2'" "C3'" 109.500 3.000
DM8 BR "C2'" "C1'" 109.500 3.000
DM8 "H2'" "C2'" "C3'" 108.340 3.000
DM8 "H2'" "C2'" "C1'" 108.340 3.000
DM8 "C3'" "C2'" "C1'" 111.000 3.000
DM8 "C2'" "C3'" "H3'" 108.340 3.000
DM8 "C2'" "C3'" "N3'" 109.470 3.000
DM8 "C2'" "C3'" "C4'" 111.000 3.000
DM8 "H3'" "C3'" "N3'" 109.470 3.000
DM8 "H3'" "C3'" "C4'" 108.340 3.000
DM8 "N3'" "C3'" "C4'" 109.470 3.000
DM8 "C3'" "N3'" "HN'2" 120.000 3.000
DM8 "C3'" "N3'" "HN'1" 120.000 3.000
DM8 "HN'2" "N3'" "HN'1" 120.000 3.000
DM8 "C3'" "C4'" "H4'" 108.340 3.000
DM8 "C3'" "C4'" "O4'" 109.470 3.000
DM8 "C3'" "C4'" "C5'" 111.000 3.000
DM8 "H4'" "C4'" "O4'" 109.470 3.000
DM8 "H4'" "C4'" "C5'" 108.340 3.000
DM8 "O4'" "C4'" "C5'" 109.470 3.000
DM8 "C4'" "O4'" "HO4'" 109.470 3.000
DM8 "C4'" "C5'" "H5'" 108.340 3.000
DM8 "C4'" "C5'" "C6'" 111.000 3.000
DM8 "C4'" "C5'" "O5'" 109.470 3.000
DM8 "H5'" "C5'" "C6'" 108.340 3.000
DM8 "H5'" "C5'" "O5'" 109.470 3.000
DM8 "C6'" "C5'" "O5'" 109.470 3.000
DM8 "C5'" "C6'" "H6'3" 109.470 3.000
DM8 "C5'" "C6'" "H6'2" 109.470 3.000
DM8 "C5'" "C6'" "H6'1" 109.470 3.000
DM8 "H6'3" "C6'" "H6'2" 109.470 3.000
DM8 "H6'3" "C6'" "H6'1" 109.470 3.000
DM8 "H6'2" "C6'" "H6'1" 109.470 3.000
DM8 "C5'" "O5'" "C1'" 111.800 3.000
DM8 "O5'" "C1'" "H1'" 109.470 3.000
DM8 "O5'" "C1'" O7 109.470 3.000
DM8 "O5'" "C1'" "C2'" 109.470 3.000
DM8 "H1'" "C1'" O7 109.470 3.000
DM8 "H1'" "C1'" "C2'" 108.340 3.000
DM8 O7 "C1'" "C2'" 109.470 3.000
DM8 "C1'" O7 C7 111.800 3.000
DM8 O7 C7 H7 109.470 3.000
DM8 O7 C7 C20 109.470 3.000
DM8 O7 C7 C8 109.470 3.000
DM8 H7 C7 C20 109.470 3.000
DM8 H7 C7 C8 108.340 3.000
DM8 C20 C7 C8 109.470 3.000
DM8 C7 C20 C6 120.000 3.000
DM8 C7 C20 C19 120.000 3.000
DM8 C6 C20 C19 120.000 3.000
DM8 C20 C6 O6 120.000 3.000
DM8 C20 C6 C17 120.000 3.000
DM8 O6 C6 C17 120.000 3.000
DM8 C6 O6 H6 109.470 3.000
DM8 C20 C19 C10 120.000 3.000
DM8 C20 C19 C11 120.000 3.000
DM8 C10 C19 C11 120.000 3.000
DM8 C19 C10 H101 109.470 3.000
DM8 C19 C10 H102 109.470 3.000
DM8 C19 C10 C9 109.470 3.000
DM8 H101 C10 H102 107.900 3.000
DM8 H101 C10 C9 109.470 3.000
DM8 H102 C10 C9 109.470 3.000
DM8 C10 C9 C13 109.470 3.000
DM8 C10 C9 O9 109.470 3.000
DM8 C10 C9 C8 111.000 3.000
DM8 C13 C9 O9 109.470 3.000
DM8 C13 C9 C8 109.470 3.000
DM8 O9 C9 C8 109.470 3.000
DM8 C9 C13 O13 120.500 3.000
DM8 C9 C13 C14 120.000 3.000
DM8 O13 C13 C14 123.000 3.000
DM8 C13 C14 H143 109.470 3.000
DM8 C13 C14 H142 109.470 3.000
DM8 C13 C14 H141 109.470 3.000
DM8 H143 C14 H142 109.470 3.000
DM8 H143 C14 H141 109.470 3.000
DM8 H142 C14 H141 109.470 3.000
DM8 C9 O9 H9 109.470 3.000
DM8 C9 C8 H82 109.470 3.000
DM8 C9 C8 H81 109.470 3.000
DM8 C9 C8 C7 111.000 3.000
DM8 H82 C8 H81 107.900 3.000
DM8 H82 C8 C7 109.470 3.000
DM8 H81 C8 C7 109.470 3.000
DM8 C19 C11 O11 120.000 3.000
DM8 C19 C11 C18 120.000 3.000
DM8 O11 C11 C18 120.000 3.000
DM8 C11 O11 H11 109.470 3.000
DM8 C11 C18 C17 120.000 3.000
DM8 C11 C18 C12 120.000 3.000
DM8 C17 C18 C12 120.000 3.000
DM8 C18 C17 C5 120.000 3.000
DM8 C18 C17 C6 120.000 3.000
DM8 C5 C17 C6 120.000 3.000
DM8 C17 C5 O5 120.000 3.000
DM8 C17 C5 C16 120.000 3.000
DM8 O5 C5 C16 120.000 3.000
DM8 C18 C12 O12 120.000 3.000
DM8 C18 C12 C15 120.000 3.000
DM8 O12 C12 C15 120.000 3.000
DM8 C12 C15 C1 120.000 3.000
DM8 C12 C15 C16 120.000 3.000
DM8 C1 C15 C16 120.000 3.000
DM8 C15 C1 H1 120.000 3.000
DM8 C15 C1 C2 120.000 3.000
DM8 H1 C1 C2 120.000 3.000
DM8 C15 C16 C4 120.000 3.000
DM8 C15 C16 C5 120.000 3.000
DM8 C4 C16 C5 120.000 3.000
DM8 C16 C4 O4 120.000 3.000
DM8 C16 C4 C3 120.000 3.000
DM8 O4 C4 C3 120.000 3.000
DM8 C4 O4 C21 120.000 3.000
DM8 O4 C21 H213 109.470 3.000
DM8 O4 C21 H212 109.470 3.000
DM8 O4 C21 H211 109.470 3.000
DM8 H213 C21 H212 109.470 3.000
DM8 H213 C21 H211 109.470 3.000
DM8 H212 C21 H211 109.470 3.000
DM8 C4 C3 H3 120.000 3.000
DM8 C4 C3 C2 120.000 3.000
DM8 H3 C3 C2 120.000 3.000
DM8 C3 C2 H2 120.000 3.000
DM8 C3 C2 C1 120.000 3.000
DM8 H2 C2 C1 120.000 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
DM8 var_1 BR "C2'" "C3'" "C4'" -60.000 20.000 3
DM8 var_2 "C2'" "C3'" "N3'" "HN'1" 60.757 20.000 1
DM8 var_3 "C2'" "C3'" "C4'" "C5'" -60.000 20.000 3
DM8 var_4 "C3'" "C4'" "O4'" "HO4'" 179.632 20.000 1
DM8 var_5 "C3'" "C4'" "C5'" "O5'" 60.000 20.000 3
DM8 var_6 "C4'" "C5'" "C6'" "H6'1" 179.679 20.000 3
DM8 var_7 "C4'" "C5'" "O5'" "C1'" -60.000 20.000 1
DM8 var_8 "C5'" "O5'" "C1'" O7 -60.000 20.000 1
DM8 var_9 "O5'" "C1'" "C2'" BR 60.000 20.000 3
DM8 var_10 "O5'" "C1'" O7 C7 -72.336 20.000 1
DM8 var_11 "C1'" O7 C7 C20 -128.019 20.000 1
DM8 var_12 O7 C7 C8 C9 180.000 20.000 3
DM8 var_13 O7 C7 C20 C19 -150.000 20.000 1
DM8 CONST_1 C7 C20 C6 O6 0.000 0.000 0
DM8 CONST_2 C20 C6 C17 C18 0.000 0.000 0
DM8 var_14 C20 C6 O6 H6 87.045 20.000 1
DM8 CONST_3 C7 C20 C19 C11 180.000 0.000 0
DM8 var_15 C20 C19 C10 C9 -30.000 20.000 2
DM8 var_16 C19 C10 C9 C8 60.000 20.000 1
DM8 var_17 C10 C9 C13 C14 -155.711 20.000 1
DM8 var_18 C9 C13 C14 H141 179.983 20.000 1
DM8 var_19 C10 C9 O9 H9 59.920 20.000 1
DM8 var_20 C10 C9 C8 C7 -60.000 20.000 1
DM8 CONST_4 C20 C19 C11 C18 0.000 0.000 0
DM8 var_21 C19 C11 O11 H11 -90.025 20.000 1
DM8 CONST_5 C19 C11 C18 C12 180.000 0.000 0
DM8 CONST_6 C11 C18 C17 C5 180.000 0.000 0
DM8 CONST_7 C18 C17 C5 O5 180.000 0.000 0
DM8 CONST_8 C17 C5 C16 C15 0.000 0.000 0
DM8 CONST_9 C11 C18 C12 C15 180.000 0.000 0
DM8 CONST_10 C18 C12 C15 C16 0.000 0.000 0
DM8 CONST_11 C12 C15 C1 C2 180.000 0.000 0
DM8 CONST_12 C15 C1 C2 C3 0.000 0.000 0
DM8 CONST_13 C12 C15 C16 C4 180.000 0.000 0
DM8 CONST_14 C15 C16 C4 C3 0.000 0.000 0
DM8 var_22 C16 C4 O4 C21 179.690 20.000 1
DM8 var_23 C4 O4 C21 H211 -179.984 20.000 1
DM8 CONST_15 C16 C4 C3 C2 0.000 0.000 0
DM8 CONST_16 C4 C3 C2 C1 0.000 0.000 0
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
DM8 chir_01 C7 C8 C20 O7 negativ
DM8 chir_02 C9 C8 C10 C13 negativ
DM8 chir_03 "C1'" O7 "C2'" "O5'" negativ
DM8 chir_04 "C2'" "C1'" "C3'" BR negativ
DM8 chir_05 "C3'" "C2'" "C4'" "N3'" negativ
DM8 chir_06 "C4'" "C3'" "C5'" "O4'" positiv
DM8 chir_07 "C5'" "C4'" "C6'" "O5'" 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
DM8 plan-1 C1 0.020
DM8 plan-1 C2 0.020
DM8 plan-1 C15 0.020
DM8 plan-1 H1 0.020
DM8 plan-1 C3 0.020
DM8 plan-1 C4 0.020
DM8 plan-1 H2 0.020
DM8 plan-1 H3 0.020
DM8 plan-1 C16 0.020
DM8 plan-1 O4 0.020
DM8 plan-1 C5 0.020
DM8 plan-1 C17 0.020
DM8 plan-1 O5 0.020
DM8 plan-1 C12 0.020
DM8 plan-1 C18 0.020
DM8 plan-1 O12 0.020
DM8 plan-1 C6 0.020
DM8 plan-1 C11 0.020
DM8 plan-1 C19 0.020
DM8 plan-1 C20 0.020
DM8 plan-1 O6 0.020
DM8 plan-1 O11 0.020
DM8 plan-1 C10 0.020
DM8 plan-1 C7 0.020
DM8 plan-2 C13 0.020
DM8 plan-2 C9 0.020
DM8 plan-2 C14 0.020
DM8 plan-2 O13 0.020
DM8 plan-3 "N3'" 0.020
DM8 plan-3 "C3'" 0.020
DM8 plan-3 "HN'1" 0.020
DM8 plan-3 "HN'2" 0.020
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