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
|
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
DM2 DM2 'DOXORUBICIN ' non-polymer 68 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DM2
#
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
DM2 O19 O O 0.000 0.000 0.000 0.000
DM2 C19 C CR6 0.000 -0.836 0.376 -0.798
DM2 C20 C CR66 0.000 -0.433 1.123 -2.009
DM2 C5 C CR66 0.000 -1.357 1.304 -3.055
DM2 C4 C CR6 0.000 -0.976 2.005 -4.201
DM2 O4 O O2 0.000 -1.856 2.181 -5.217
DM2 C21 C CH3 0.000 -1.178 2.932 -6.226
DM2 H213 H H 0.000 -0.874 3.865 -5.827
DM2 H212 H H 0.000 -0.326 2.395 -6.555
DM2 H211 H H 0.000 -1.830 3.095 -7.045
DM2 C3 C CR16 0.000 0.311 2.528 -4.291
DM2 H3 H H 0.000 0.609 3.076 -5.176
DM2 C2 C CR16 0.000 1.209 2.352 -3.259
DM2 H2 H H 0.000 2.208 2.764 -3.340
DM2 C1 C CR16 0.000 0.846 1.654 -2.120
DM2 H1 H H 0.000 1.559 1.522 -1.316
DM2 C18 C CR66 0.000 -2.266 0.093 -0.571
DM2 C7 C CR66 0.000 -3.188 0.270 -1.622
DM2 C6 C CR6 0.000 -2.714 0.735 -2.939
DM2 O6 O O 0.000 -3.436 0.656 -3.916
DM2 C17 C CR6 0.000 -2.719 -0.348 0.670
DM2 O17 O OH1 0.000 -1.837 -0.523 1.685
DM2 HO17 H H 0.000 -1.756 0.299 2.186
DM2 C16 C CR6 0.000 -4.080 -0.612 0.876
DM2 C9 C CR6 0.000 -4.977 -0.435 -0.146
DM2 C8 C CR6 0.000 -4.537 0.004 -1.401
DM2 O8 O OH1 0.000 -5.429 0.170 -2.408
DM2 HO8 H H 0.000 -5.805 1.060 -2.360
DM2 C15 C CH2 0.000 -4.490 -1.091 2.244
DM2 H151 H H 0.000 -3.952 -0.511 2.997
DM2 H152 H H 0.000 -4.227 -2.146 2.342
DM2 C12 C CT 0.000 -5.994 -0.919 2.445
DM2 O12 O OH1 0.000 -6.396 -1.570 3.653
DM2 HO12 H H 0.000 -5.926 -1.178 4.401
DM2 C13 C C 0.000 -6.331 0.547 2.521
DM2 C14 C CH2 0.000 -7.580 0.997 3.237
DM2 H141 H H 0.000 -7.534 0.681 4.281
DM2 H142 H H 0.000 -8.454 0.548 2.760
DM2 O14 O OH1 0.000 -7.679 2.421 3.172
DM2 HO14 H H 0.000 -8.479 2.709 3.631
DM2 O13 O O 0.000 -5.602 1.362 2.009
DM2 C11 C CH2 0.000 -6.715 -1.555 1.251
DM2 H111 H H 0.000 -7.789 -1.600 1.444
DM2 H112 H H 0.000 -6.335 -2.564 1.080
DM2 C10 C CH1 0.000 -6.453 -0.694 0.018
DM2 H10 H H 0.000 -6.979 0.264 0.127
DM2 O10 O O2 0.000 -6.942 -1.371 -1.142
DM2 "C1'" C CH1 0.000 -8.071 -0.631 -1.606
DM2 "H1'" H H 0.000 -7.817 0.438 -1.644
DM2 "O5'" O O2 0.000 -9.166 -0.826 -0.713
DM2 "C5'" C CH1 0.000 -9.348 -2.229 -0.551
DM2 "H5'" H H 0.000 -8.393 -2.691 -0.264
DM2 "C6'" C CH3 0.000 -10.385 -2.484 0.545
DM2 "H6'3" H H 0.000 -11.307 -2.042 0.270
DM2 "H6'2" H H 0.000 -10.518 -3.527 0.671
DM2 "H6'1" H H 0.000 -10.049 -2.060 1.456
DM2 "C4'" C CH1 0.000 -9.836 -2.843 -1.865
DM2 "H4'" H H 0.000 -9.993 -3.922 -1.731
DM2 "O4'" O OH1 0.000 -11.064 -2.225 -2.257
DM2 "HO4'" H H 0.000 -11.731 -2.372 -1.573
DM2 "C3'" C CH1 0.000 -8.777 -2.610 -2.949
DM2 "H3'" H H 0.000 -7.866 -3.173 -2.701
DM2 "N3'" N NH2 0.000 -9.293 -3.054 -4.251
DM2 "HN'2" H H 0.000 -10.221 -3.455 -4.324
DM2 "HN'1" H H 0.000 -8.724 -2.963 -5.085
DM2 "C2'" C CH2 0.000 -8.455 -1.114 -3.007
DM2 "H2'2" H H 0.000 -9.331 -0.563 -3.356
DM2 "H2'1" H H 0.000 -7.622 -0.943 -3.693
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
DM2 O19 n/a C19 START
DM2 C19 O19 C18 .
DM2 C20 C19 C1 .
DM2 C5 C20 C4 .
DM2 C4 C5 C3 .
DM2 O4 C4 C21 .
DM2 C21 O4 H211 .
DM2 H213 C21 . .
DM2 H212 C21 . .
DM2 H211 C21 . .
DM2 C3 C4 C2 .
DM2 H3 C3 . .
DM2 C2 C3 H2 .
DM2 H2 C2 . .
DM2 C1 C20 H1 .
DM2 H1 C1 . .
DM2 C18 C19 C17 .
DM2 C7 C18 C6 .
DM2 C6 C7 O6 .
DM2 O6 C6 . .
DM2 C17 C18 C16 .
DM2 O17 C17 HO17 .
DM2 HO17 O17 . .
DM2 C16 C17 C15 .
DM2 C9 C16 C8 .
DM2 C8 C9 O8 .
DM2 O8 C8 HO8 .
DM2 HO8 O8 . .
DM2 C15 C16 C12 .
DM2 H151 C15 . .
DM2 H152 C15 . .
DM2 C12 C15 C11 .
DM2 O12 C12 HO12 .
DM2 HO12 O12 . .
DM2 C13 C12 O13 .
DM2 C14 C13 O14 .
DM2 H141 C14 . .
DM2 H142 C14 . .
DM2 O14 C14 HO14 .
DM2 HO14 O14 . .
DM2 O13 C13 . .
DM2 C11 C12 C10 .
DM2 H111 C11 . .
DM2 H112 C11 . .
DM2 C10 C11 O10 .
DM2 H10 C10 . .
DM2 O10 C10 "C1'" .
DM2 "C1'" O10 "O5'" .
DM2 "H1'" "C1'" . .
DM2 "O5'" "C1'" "C5'" .
DM2 "C5'" "O5'" "C4'" .
DM2 "H5'" "C5'" . .
DM2 "C6'" "C5'" "H6'1" .
DM2 "H6'3" "C6'" . .
DM2 "H6'2" "C6'" . .
DM2 "H6'1" "C6'" . .
DM2 "C4'" "C5'" "C3'" .
DM2 "H4'" "C4'" . .
DM2 "O4'" "C4'" "HO4'" .
DM2 "HO4'" "O4'" . .
DM2 "C3'" "C4'" "C2'" .
DM2 "H3'" "C3'" . .
DM2 "N3'" "C3'" "HN'1" .
DM2 "HN'2" "N3'" . .
DM2 "HN'1" "N3'" . .
DM2 "C2'" "C3'" "H2'1" .
DM2 "H2'2" "C2'" . .
DM2 "H2'1" "C2'" . END
DM2 C1 C2 . ADD
DM2 C5 C6 . ADD
DM2 C7 C8 . ADD
DM2 C9 C10 . ADD
DM2 "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
DM2 C1 C2 double 1.390 0.020
DM2 C1 C20 single 1.390 0.020
DM2 H1 C1 single 1.083 0.020
DM2 C2 C3 single 1.390 0.020
DM2 H2 C2 single 1.083 0.020
DM2 C3 C4 double 1.390 0.020
DM2 H3 C3 single 1.083 0.020
DM2 O4 C4 single 1.370 0.020
DM2 C4 C5 single 1.490 0.020
DM2 C21 O4 single 1.426 0.020
DM2 C5 C6 single 1.490 0.020
DM2 C5 C20 double 1.490 0.020
DM2 O6 C6 double 1.250 0.020
DM2 C6 C7 single 1.490 0.020
DM2 C7 C8 double 1.490 0.020
DM2 C7 C18 single 1.490 0.020
DM2 O8 C8 single 1.362 0.020
DM2 C8 C9 single 1.487 0.020
DM2 HO8 O8 single 0.967 0.020
DM2 C9 C10 single 1.480 0.020
DM2 C9 C16 double 1.487 0.020
DM2 O10 C10 single 1.426 0.020
DM2 C10 C11 single 1.524 0.020
DM2 H10 C10 single 1.099 0.020
DM2 "C1'" O10 single 1.426 0.020
DM2 C11 C12 single 1.524 0.020
DM2 H111 C11 single 1.092 0.020
DM2 H112 C11 single 1.092 0.020
DM2 O12 C12 single 1.432 0.020
DM2 C13 C12 single 1.507 0.020
DM2 C12 C15 single 1.524 0.020
DM2 HO12 O12 single 0.967 0.020
DM2 O13 C13 double 1.220 0.020
DM2 C14 C13 single 1.510 0.020
DM2 O14 C14 single 1.432 0.020
DM2 H141 C14 single 1.092 0.020
DM2 H142 C14 single 1.092 0.020
DM2 HO14 O14 single 0.967 0.020
DM2 C15 C16 single 1.511 0.020
DM2 H151 C15 single 1.092 0.020
DM2 H152 C15 single 1.092 0.020
DM2 C16 C17 single 1.487 0.020
DM2 O17 C17 single 1.362 0.020
DM2 C17 C18 double 1.490 0.020
DM2 HO17 O17 single 0.967 0.020
DM2 C18 C19 single 1.490 0.020
DM2 C19 O19 double 1.250 0.020
DM2 C20 C19 single 1.490 0.020
DM2 H211 C21 single 1.059 0.020
DM2 H212 C21 single 1.059 0.020
DM2 H213 C21 single 1.059 0.020
DM2 "C1'" "C2'" single 1.524 0.020
DM2 "O5'" "C1'" single 1.426 0.020
DM2 "H1'" "C1'" single 1.099 0.020
DM2 "C2'" "C3'" single 1.524 0.020
DM2 "H2'1" "C2'" single 1.092 0.020
DM2 "H2'2" "C2'" single 1.092 0.020
DM2 "N3'" "C3'" single 1.450 0.020
DM2 "C3'" "C4'" single 1.524 0.020
DM2 "H3'" "C3'" single 1.099 0.020
DM2 "HN'1" "N3'" single 1.010 0.020
DM2 "HN'2" "N3'" single 1.010 0.020
DM2 "O4'" "C4'" single 1.432 0.020
DM2 "C4'" "C5'" single 1.524 0.020
DM2 "H4'" "C4'" single 1.099 0.020
DM2 "HO4'" "O4'" single 0.967 0.020
DM2 "C5'" "O5'" single 1.426 0.020
DM2 "C6'" "C5'" single 1.524 0.020
DM2 "H5'" "C5'" single 1.099 0.020
DM2 "H6'1" "C6'" single 1.059 0.020
DM2 "H6'2" "C6'" single 1.059 0.020
DM2 "H6'3" "C6'" 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
DM2 O19 C19 C20 120.000 3.000
DM2 O19 C19 C18 120.000 3.000
DM2 C20 C19 C18 120.000 3.000
DM2 C19 C20 C5 120.000 3.000
DM2 C19 C20 C1 120.000 3.000
DM2 C5 C20 C1 120.000 3.000
DM2 C20 C5 C4 120.000 3.000
DM2 C20 C5 C6 120.000 3.000
DM2 C4 C5 C6 120.000 3.000
DM2 C5 C4 O4 120.000 3.000
DM2 C5 C4 C3 120.000 3.000
DM2 O4 C4 C3 120.000 3.000
DM2 C4 O4 C21 120.000 3.000
DM2 O4 C21 H213 109.470 3.000
DM2 O4 C21 H212 109.470 3.000
DM2 O4 C21 H211 109.470 3.000
DM2 H213 C21 H212 109.470 3.000
DM2 H213 C21 H211 109.470 3.000
DM2 H212 C21 H211 109.470 3.000
DM2 C4 C3 H3 120.000 3.000
DM2 C4 C3 C2 120.000 3.000
DM2 H3 C3 C2 120.000 3.000
DM2 C3 C2 H2 120.000 3.000
DM2 C3 C2 C1 120.000 3.000
DM2 H2 C2 C1 120.000 3.000
DM2 C20 C1 H1 120.000 3.000
DM2 C20 C1 C2 120.000 3.000
DM2 H1 C1 C2 120.000 3.000
DM2 C19 C18 C7 120.000 3.000
DM2 C19 C18 C17 120.000 3.000
DM2 C7 C18 C17 120.000 3.000
DM2 C18 C7 C6 120.000 3.000
DM2 C18 C7 C8 120.000 3.000
DM2 C6 C7 C8 120.000 3.000
DM2 C7 C6 O6 120.000 3.000
DM2 C7 C6 C5 120.000 3.000
DM2 O6 C6 C5 120.000 3.000
DM2 C18 C17 O17 120.000 3.000
DM2 C18 C17 C16 120.000 3.000
DM2 O17 C17 C16 120.000 3.000
DM2 C17 O17 HO17 109.470 3.000
DM2 C17 C16 C9 120.000 3.000
DM2 C17 C16 C15 120.000 3.000
DM2 C9 C16 C15 120.000 3.000
DM2 C16 C9 C8 120.000 3.000
DM2 C16 C9 C10 120.000 3.000
DM2 C8 C9 C10 120.000 3.000
DM2 C9 C8 O8 120.000 3.000
DM2 C9 C8 C7 120.000 3.000
DM2 O8 C8 C7 120.000 3.000
DM2 C8 O8 HO8 109.470 3.000
DM2 C16 C15 H151 109.470 3.000
DM2 C16 C15 H152 109.470 3.000
DM2 C16 C15 C12 109.470 3.000
DM2 H151 C15 H152 107.900 3.000
DM2 H151 C15 C12 109.470 3.000
DM2 H152 C15 C12 109.470 3.000
DM2 C15 C12 O12 109.470 3.000
DM2 C15 C12 C13 109.470 3.000
DM2 C15 C12 C11 111.000 3.000
DM2 O12 C12 C13 109.470 3.000
DM2 O12 C12 C11 109.470 3.000
DM2 C13 C12 C11 109.470 3.000
DM2 C12 O12 HO12 109.470 3.000
DM2 C12 C13 C14 120.000 3.000
DM2 C12 C13 O13 120.500 3.000
DM2 C14 C13 O13 120.500 3.000
DM2 C13 C14 H141 109.470 3.000
DM2 C13 C14 H142 109.470 3.000
DM2 C13 C14 O14 109.500 3.000
DM2 H141 C14 H142 107.900 3.000
DM2 H141 C14 O14 109.470 3.000
DM2 H142 C14 O14 109.470 3.000
DM2 C14 O14 HO14 109.470 3.000
DM2 C12 C11 H111 109.470 3.000
DM2 C12 C11 H112 109.470 3.000
DM2 C12 C11 C10 111.000 3.000
DM2 H111 C11 H112 107.900 3.000
DM2 H111 C11 C10 109.470 3.000
DM2 H112 C11 C10 109.470 3.000
DM2 C11 C10 H10 108.340 3.000
DM2 C11 C10 O10 109.470 3.000
DM2 C11 C10 C9 109.470 3.000
DM2 H10 C10 O10 109.470 3.000
DM2 H10 C10 C9 109.470 3.000
DM2 O10 C10 C9 109.470 3.000
DM2 C10 O10 "C1'" 111.800 3.000
DM2 O10 "C1'" "H1'" 109.470 3.000
DM2 O10 "C1'" "O5'" 109.470 3.000
DM2 O10 "C1'" "C2'" 109.470 3.000
DM2 "H1'" "C1'" "O5'" 109.470 3.000
DM2 "H1'" "C1'" "C2'" 108.340 3.000
DM2 "O5'" "C1'" "C2'" 109.470 3.000
DM2 "C1'" "O5'" "C5'" 111.800 3.000
DM2 "O5'" "C5'" "H5'" 109.470 3.000
DM2 "O5'" "C5'" "C6'" 109.470 3.000
DM2 "O5'" "C5'" "C4'" 109.470 3.000
DM2 "H5'" "C5'" "C6'" 108.340 3.000
DM2 "H5'" "C5'" "C4'" 108.340 3.000
DM2 "C6'" "C5'" "C4'" 111.000 3.000
DM2 "C5'" "C6'" "H6'3" 109.470 3.000
DM2 "C5'" "C6'" "H6'2" 109.470 3.000
DM2 "C5'" "C6'" "H6'1" 109.470 3.000
DM2 "H6'3" "C6'" "H6'2" 109.470 3.000
DM2 "H6'3" "C6'" "H6'1" 109.470 3.000
DM2 "H6'2" "C6'" "H6'1" 109.470 3.000
DM2 "C5'" "C4'" "H4'" 108.340 3.000
DM2 "C5'" "C4'" "O4'" 109.470 3.000
DM2 "C5'" "C4'" "C3'" 111.000 3.000
DM2 "H4'" "C4'" "O4'" 109.470 3.000
DM2 "H4'" "C4'" "C3'" 108.340 3.000
DM2 "O4'" "C4'" "C3'" 109.470 3.000
DM2 "C4'" "O4'" "HO4'" 109.470 3.000
DM2 "C4'" "C3'" "H3'" 108.340 3.000
DM2 "C4'" "C3'" "N3'" 109.470 3.000
DM2 "C4'" "C3'" "C2'" 111.000 3.000
DM2 "H3'" "C3'" "N3'" 109.470 3.000
DM2 "H3'" "C3'" "C2'" 108.340 3.000
DM2 "N3'" "C3'" "C2'" 109.470 3.000
DM2 "C3'" "N3'" "HN'2" 120.000 3.000
DM2 "C3'" "N3'" "HN'1" 120.000 3.000
DM2 "HN'2" "N3'" "HN'1" 120.000 3.000
DM2 "C3'" "C2'" "H2'2" 109.470 3.000
DM2 "C3'" "C2'" "H2'1" 109.470 3.000
DM2 "C3'" "C2'" "C1'" 111.000 3.000
DM2 "H2'2" "C2'" "H2'1" 107.900 3.000
DM2 "H2'2" "C2'" "C1'" 109.470 3.000
DM2 "H2'1" "C2'" "C1'" 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
DM2 CONST_1 O19 C19 C20 C1 0.000 0.000 0
DM2 CONST_2 C19 C20 C5 C4 180.000 0.000 0
DM2 CONST_3 C20 C5 C6 C7 0.000 0.000 0
DM2 CONST_4 C20 C5 C4 C3 0.000 0.000 0
DM2 var_1 C5 C4 O4 C21 179.711 20.000 1
DM2 var_2 C4 O4 C21 H211 179.999 20.000 1
DM2 CONST_5 C5 C4 C3 C2 0.000 0.000 0
DM2 CONST_6 C4 C3 C2 C1 0.000 0.000 0
DM2 CONST_7 C19 C20 C1 C2 180.000 0.000 0
DM2 CONST_8 C20 C1 C2 C3 0.000 0.000 0
DM2 CONST_9 O19 C19 C18 C17 0.000 0.000 0
DM2 CONST_10 C19 C18 C7 C6 0.000 0.000 0
DM2 CONST_11 C18 C7 C8 C9 0.000 0.000 0
DM2 CONST_12 C18 C7 C6 O6 180.000 0.000 0
DM2 CONST_13 C19 C18 C17 C16 180.000 0.000 0
DM2 var_3 C18 C17 O17 HO17 90.084 20.000 1
DM2 CONST_14 C18 C17 C16 C15 180.000 0.000 0
DM2 CONST_15 C17 C16 C9 C8 0.000 0.000 0
DM2 var_4 C16 C9 C10 C11 -30.000 20.000 1
DM2 CONST_16 C16 C9 C8 O8 180.000 0.000 0
DM2 var_5 C9 C8 O8 HO8 86.958 20.000 1
DM2 var_6 C17 C16 C15 C12 150.000 20.000 2
DM2 var_7 C16 C15 C12 C11 60.000 20.000 1
DM2 var_8 C15 C12 O12 HO12 59.999 20.000 1
DM2 var_9 C15 C12 C13 O13 24.309 20.000 1
DM2 var_10 C12 C13 C14 O14 -179.984 20.000 3
DM2 var_11 C13 C14 O14 HO14 -179.995 20.000 1
DM2 var_12 C15 C12 C11 C10 -60.000 20.000 1
DM2 var_13 C12 C11 C10 O10 180.000 20.000 3
DM2 var_14 C11 C10 O10 "C1'" 110.978 20.000 1
DM2 var_15 C10 O10 "C1'" "O5'" -72.134 20.000 1
DM2 var_16 O10 "C1'" "C2'" "C3'" 60.000 20.000 3
DM2 var_17 O10 "C1'" "O5'" "C5'" -60.000 20.000 1
DM2 var_18 "C1'" "O5'" "C5'" "C4'" -60.000 20.000 1
DM2 var_19 "O5'" "C5'" "C6'" "H6'1" -59.701 20.000 3
DM2 var_20 "O5'" "C5'" "C4'" "C3'" 60.000 20.000 3
DM2 var_21 "C5'" "C4'" "O4'" "HO4'" -60.378 20.000 1
DM2 var_22 "C5'" "C4'" "C3'" "C2'" -60.000 20.000 3
DM2 var_23 "C4'" "C3'" "N3'" "HN'1" 179.300 20.000 1
DM2 var_24 "C4'" "C3'" "C2'" "C1'" 60.000 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
DM2 chir_01 C10 C9 O10 C11 negativ
DM2 chir_02 C12 C11 O12 C13 positiv
DM2 chir_03 "C1'" O10 "C2'" "O5'" negativ
DM2 chir_04 "C3'" "C2'" "N3'" "C4'" positiv
DM2 chir_05 "C4'" "C3'" "O4'" "C5'" positiv
DM2 chir_06 "C5'" "C4'" "O5'" "C6'" 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
DM2 plan-1 C1 0.020
DM2 plan-1 C2 0.020
DM2 plan-1 C20 0.020
DM2 plan-1 H1 0.020
DM2 plan-1 C3 0.020
DM2 plan-1 C4 0.020
DM2 plan-1 H2 0.020
DM2 plan-1 H3 0.020
DM2 plan-1 O4 0.020
DM2 plan-1 C5 0.020
DM2 plan-1 C6 0.020
DM2 plan-1 C19 0.020
DM2 plan-1 O6 0.020
DM2 plan-1 C7 0.020
DM2 plan-1 C8 0.020
DM2 plan-1 C18 0.020
DM2 plan-1 C9 0.020
DM2 plan-1 C16 0.020
DM2 plan-1 C17 0.020
DM2 plan-1 O8 0.020
DM2 plan-1 C10 0.020
DM2 plan-1 C15 0.020
DM2 plan-1 O17 0.020
DM2 plan-1 O19 0.020
DM2 plan-2 C13 0.020
DM2 plan-2 C12 0.020
DM2 plan-2 O13 0.020
DM2 plan-2 C14 0.020
DM2 plan-3 "N3'" 0.020
DM2 plan-3 "C3'" 0.020
DM2 plan-3 "HN'1" 0.020
DM2 plan-3 "HN'2" 0.020
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