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
|
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
DM4 DM4 '1-O-DEMETHYL-6-DEOXYDOXORUBICIN ' non-polymer 64 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DM4
#
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
DM4 O19 O O 0.000 0.000 0.000 0.000
DM4 C19 C CR6 0.000 -1.024 -0.619 -0.214
DM4 C20 C CR66 0.000 -0.968 -2.011 -0.709
DM4 C5 C CR66 0.000 -2.132 -2.613 -1.227
DM4 C4 C CR6 0.000 -2.080 -3.928 -1.695
DM4 O4 O OH1 0.000 -3.194 -4.517 -2.197
DM4 HO4 H H 0.000 -3.671 -4.962 -1.483
DM4 C3 C CR16 0.000 -0.879 -4.630 -1.644
DM4 H3 H H 0.000 -0.836 -5.650 -2.006
DM4 C2 C CR16 0.000 0.256 -4.035 -1.135
DM4 H2 H H 0.000 1.185 -4.592 -1.100
DM4 C1 C CR16 0.000 0.220 -2.731 -0.667
DM4 H1 H H 0.000 1.117 -2.273 -0.270
DM4 C18 C CR66 0.000 -2.341 0.011 0.018
DM4 C7 C CR66 0.000 -3.504 -0.594 -0.501
DM4 C6 C CR6 0.000 -3.394 -1.849 -1.270
DM4 O6 O O 0.000 -4.333 -2.249 -1.930
DM4 C17 C CR16 0.000 -2.449 1.188 0.740
DM4 H17 H H 0.000 -1.558 1.656 1.139
DM4 C16 C CR6 0.000 -3.694 1.777 0.958
DM4 C9 C CR6 0.000 -4.832 1.195 0.452
DM4 C8 C CR6 0.000 -4.743 0.005 -0.283
DM4 O8 O OH1 0.000 -5.866 -0.567 -0.780
DM4 HO8 H H 0.000 -6.181 -1.243 -0.165
DM4 C15 C CH2 0.000 -3.727 3.053 1.760
DM4 H151 H H 0.000 -2.899 3.690 1.442
DM4 H152 H H 0.000 -3.610 2.807 2.818
DM4 C12 C CT 0.000 -5.048 3.789 1.549
DM4 O12 O OH1 0.000 -5.148 4.874 2.473
DM4 HO12 H H 0.000 -4.423 5.495 2.319
DM4 C13 C C 0.000 -5.117 4.315 0.138
DM4 C14 C CH2 0.000 -5.969 5.517 -0.176
DM4 H141 H H 0.000 -5.623 6.372 0.410
DM4 H142 H H 0.000 -7.009 5.302 0.078
DM4 O14 O OH1 0.000 -5.871 5.821 -1.569
DM4 HO14 H H 0.000 -6.418 6.592 -1.770
DM4 O13 O O 0.000 -4.490 3.774 -0.740
DM4 C11 C CH2 0.000 -6.195 2.800 1.788
DM4 H111 H H 0.000 -7.148 3.332 1.812
DM4 H112 H H 0.000 -6.046 2.279 2.736
DM4 C10 C CH1 0.000 -6.203 1.788 0.644
DM4 H10 H H 0.000 -6.513 2.291 -0.282
DM4 O10 O O2 0.000 -7.131 0.744 0.945
DM4 "C1'" C CH1 0.000 -8.355 1.076 0.288
DM4 "H1'" H H 0.000 -8.141 1.391 -0.743
DM4 "O5'" O O2 0.000 -8.994 2.143 0.987
DM4 "C5'" C CH1 0.000 -9.089 1.763 2.359
DM4 "H5'" H H 0.000 -8.097 1.460 2.724
DM4 "C6'" C CH3 0.000 -9.592 2.951 3.182
DM4 "H6'3" H H 0.000 -9.662 2.672 4.202
DM4 "H6'2" H H 0.000 -8.917 3.762 3.084
DM4 "H6'1" H H 0.000 -10.548 3.245 2.832
DM4 "C4'" C CH1 0.000 -10.064 0.593 2.506
DM4 "H4'" H H 0.000 -10.150 0.317 3.566
DM4 "O4'" O OH1 0.000 -11.348 0.970 2.005
DM4 "HO4'" H H 0.000 -11.681 1.724 2.510
DM4 "C3'" C CH1 0.000 -9.533 -0.603 1.707
DM4 "H3'" H H 0.000 -8.597 -0.961 2.159
DM4 "N3'" N NH2 0.000 -10.527 -1.683 1.711
DM4 "HN'2" H H 0.000 -11.404 -1.570 2.207
DM4 "HN'1" H H 0.000 -10.344 -2.549 1.218
DM4 "C2'" C CH2 0.000 -9.269 -0.151 0.266
DM4 "H2'2" H H 0.000 -10.214 0.107 -0.217
DM4 "H2'1" H H 0.000 -8.785 -0.957 -0.289
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
DM4 O19 n/a C19 START
DM4 C19 O19 C18 .
DM4 C20 C19 C1 .
DM4 C5 C20 C4 .
DM4 C4 C5 C3 .
DM4 O4 C4 HO4 .
DM4 HO4 O4 . .
DM4 C3 C4 C2 .
DM4 H3 C3 . .
DM4 C2 C3 H2 .
DM4 H2 C2 . .
DM4 C1 C20 H1 .
DM4 H1 C1 . .
DM4 C18 C19 C17 .
DM4 C7 C18 C6 .
DM4 C6 C7 O6 .
DM4 O6 C6 . .
DM4 C17 C18 C16 .
DM4 H17 C17 . .
DM4 C16 C17 C15 .
DM4 C9 C16 C8 .
DM4 C8 C9 O8 .
DM4 O8 C8 HO8 .
DM4 HO8 O8 . .
DM4 C15 C16 C12 .
DM4 H151 C15 . .
DM4 H152 C15 . .
DM4 C12 C15 C11 .
DM4 O12 C12 HO12 .
DM4 HO12 O12 . .
DM4 C13 C12 O13 .
DM4 C14 C13 O14 .
DM4 H141 C14 . .
DM4 H142 C14 . .
DM4 O14 C14 HO14 .
DM4 HO14 O14 . .
DM4 O13 C13 . .
DM4 C11 C12 C10 .
DM4 H111 C11 . .
DM4 H112 C11 . .
DM4 C10 C11 O10 .
DM4 H10 C10 . .
DM4 O10 C10 "C1'" .
DM4 "C1'" O10 "O5'" .
DM4 "H1'" "C1'" . .
DM4 "O5'" "C1'" "C5'" .
DM4 "C5'" "O5'" "C4'" .
DM4 "H5'" "C5'" . .
DM4 "C6'" "C5'" "H6'1" .
DM4 "H6'3" "C6'" . .
DM4 "H6'2" "C6'" . .
DM4 "H6'1" "C6'" . .
DM4 "C4'" "C5'" "C3'" .
DM4 "H4'" "C4'" . .
DM4 "O4'" "C4'" "HO4'" .
DM4 "HO4'" "O4'" . .
DM4 "C3'" "C4'" "C2'" .
DM4 "H3'" "C3'" . .
DM4 "N3'" "C3'" "HN'1" .
DM4 "HN'2" "N3'" . .
DM4 "HN'1" "N3'" . .
DM4 "C2'" "C3'" "H2'1" .
DM4 "H2'2" "C2'" . .
DM4 "H2'1" "C2'" . END
DM4 C1 C2 . ADD
DM4 C5 C6 . ADD
DM4 C7 C8 . ADD
DM4 C9 C10 . ADD
DM4 "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
DM4 C1 C2 double 1.390 0.020
DM4 C1 C20 single 1.390 0.020
DM4 H1 C1 single 1.083 0.020
DM4 C2 C3 single 1.390 0.020
DM4 H2 C2 single 1.083 0.020
DM4 C3 C4 double 1.390 0.020
DM4 H3 C3 single 1.083 0.020
DM4 O4 C4 single 1.362 0.020
DM4 C4 C5 single 1.490 0.020
DM4 HO4 O4 single 0.967 0.020
DM4 C5 C6 single 1.490 0.020
DM4 C5 C20 double 1.490 0.020
DM4 O6 C6 double 1.250 0.020
DM4 C6 C7 single 1.490 0.020
DM4 C7 C8 double 1.490 0.020
DM4 C7 C18 single 1.490 0.020
DM4 O8 C8 single 1.362 0.020
DM4 C8 C9 single 1.487 0.020
DM4 HO8 O8 single 0.967 0.020
DM4 C9 C10 single 1.480 0.020
DM4 C9 C16 double 1.487 0.020
DM4 O10 C10 single 1.426 0.020
DM4 C10 C11 single 1.524 0.020
DM4 H10 C10 single 1.099 0.020
DM4 "C1'" O10 single 1.426 0.020
DM4 C11 C12 single 1.524 0.020
DM4 H111 C11 single 1.092 0.020
DM4 H112 C11 single 1.092 0.020
DM4 O12 C12 single 1.432 0.020
DM4 C13 C12 single 1.507 0.020
DM4 C12 C15 single 1.524 0.020
DM4 HO12 O12 single 0.967 0.020
DM4 O13 C13 double 1.220 0.020
DM4 C14 C13 single 1.510 0.020
DM4 O14 C14 single 1.432 0.020
DM4 H141 C14 single 1.092 0.020
DM4 H142 C14 single 1.092 0.020
DM4 HO14 O14 single 0.967 0.020
DM4 C15 C16 single 1.511 0.020
DM4 H151 C15 single 1.092 0.020
DM4 H152 C15 single 1.092 0.020
DM4 C16 C17 single 1.390 0.020
DM4 C17 C18 double 1.390 0.020
DM4 H17 C17 single 1.083 0.020
DM4 C18 C19 single 1.490 0.020
DM4 C19 O19 double 1.250 0.020
DM4 C20 C19 single 1.490 0.020
DM4 "C1'" "C2'" single 1.524 0.020
DM4 "O5'" "C1'" single 1.426 0.020
DM4 "H1'" "C1'" single 1.099 0.020
DM4 "C2'" "C3'" single 1.524 0.020
DM4 "H2'1" "C2'" single 1.092 0.020
DM4 "H2'2" "C2'" single 1.092 0.020
DM4 "N3'" "C3'" single 1.450 0.020
DM4 "C3'" "C4'" single 1.524 0.020
DM4 "H3'" "C3'" single 1.099 0.020
DM4 "HN'1" "N3'" single 1.010 0.020
DM4 "HN'2" "N3'" single 1.010 0.020
DM4 "O4'" "C4'" single 1.432 0.020
DM4 "C4'" "C5'" single 1.524 0.020
DM4 "H4'" "C4'" single 1.099 0.020
DM4 "HO4'" "O4'" single 0.967 0.020
DM4 "C5'" "O5'" single 1.426 0.020
DM4 "C6'" "C5'" single 1.524 0.020
DM4 "H5'" "C5'" single 1.099 0.020
DM4 "H6'1" "C6'" single 1.059 0.020
DM4 "H6'2" "C6'" single 1.059 0.020
DM4 "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
DM4 O19 C19 C20 120.000 3.000
DM4 O19 C19 C18 120.000 3.000
DM4 C20 C19 C18 120.000 3.000
DM4 C19 C20 C5 120.000 3.000
DM4 C19 C20 C1 120.000 3.000
DM4 C5 C20 C1 120.000 3.000
DM4 C20 C5 C4 120.000 3.000
DM4 C20 C5 C6 120.000 3.000
DM4 C4 C5 C6 120.000 3.000
DM4 C5 C4 O4 120.000 3.000
DM4 C5 C4 C3 120.000 3.000
DM4 O4 C4 C3 120.000 3.000
DM4 C4 O4 HO4 109.470 3.000
DM4 C4 C3 H3 120.000 3.000
DM4 C4 C3 C2 120.000 3.000
DM4 H3 C3 C2 120.000 3.000
DM4 C3 C2 H2 120.000 3.000
DM4 C3 C2 C1 120.000 3.000
DM4 H2 C2 C1 120.000 3.000
DM4 C20 C1 H1 120.000 3.000
DM4 C20 C1 C2 120.000 3.000
DM4 H1 C1 C2 120.000 3.000
DM4 C19 C18 C7 120.000 3.000
DM4 C19 C18 C17 120.000 3.000
DM4 C7 C18 C17 120.000 3.000
DM4 C18 C7 C6 120.000 3.000
DM4 C18 C7 C8 120.000 3.000
DM4 C6 C7 C8 120.000 3.000
DM4 C7 C6 O6 120.000 3.000
DM4 C7 C6 C5 120.000 3.000
DM4 O6 C6 C5 120.000 3.000
DM4 C18 C17 H17 120.000 3.000
DM4 C18 C17 C16 120.000 3.000
DM4 H17 C17 C16 120.000 3.000
DM4 C17 C16 C9 120.000 3.000
DM4 C17 C16 C15 120.000 3.000
DM4 C9 C16 C15 120.000 3.000
DM4 C16 C9 C8 120.000 3.000
DM4 C16 C9 C10 120.000 3.000
DM4 C8 C9 C10 120.000 3.000
DM4 C9 C8 O8 120.000 3.000
DM4 C9 C8 C7 120.000 3.000
DM4 O8 C8 C7 120.000 3.000
DM4 C8 O8 HO8 109.470 3.000
DM4 C16 C15 H151 109.470 3.000
DM4 C16 C15 H152 109.470 3.000
DM4 C16 C15 C12 109.470 3.000
DM4 H151 C15 H152 107.900 3.000
DM4 H151 C15 C12 109.470 3.000
DM4 H152 C15 C12 109.470 3.000
DM4 C15 C12 O12 109.470 3.000
DM4 C15 C12 C13 109.470 3.000
DM4 C15 C12 C11 111.000 3.000
DM4 O12 C12 C13 109.470 3.000
DM4 O12 C12 C11 109.470 3.000
DM4 C13 C12 C11 109.470 3.000
DM4 C12 O12 HO12 109.470 3.000
DM4 C12 C13 C14 120.000 3.000
DM4 C12 C13 O13 120.500 3.000
DM4 C14 C13 O13 120.500 3.000
DM4 C13 C14 H141 109.470 3.000
DM4 C13 C14 H142 109.470 3.000
DM4 C13 C14 O14 109.500 3.000
DM4 H141 C14 H142 107.900 3.000
DM4 H141 C14 O14 109.470 3.000
DM4 H142 C14 O14 109.470 3.000
DM4 C14 O14 HO14 109.470 3.000
DM4 C12 C11 H111 109.470 3.000
DM4 C12 C11 H112 109.470 3.000
DM4 C12 C11 C10 111.000 3.000
DM4 H111 C11 H112 107.900 3.000
DM4 H111 C11 C10 109.470 3.000
DM4 H112 C11 C10 109.470 3.000
DM4 C11 C10 H10 108.340 3.000
DM4 C11 C10 O10 109.470 3.000
DM4 C11 C10 C9 109.470 3.000
DM4 H10 C10 O10 109.470 3.000
DM4 H10 C10 C9 109.470 3.000
DM4 O10 C10 C9 109.470 3.000
DM4 C10 O10 "C1'" 111.800 3.000
DM4 O10 "C1'" "H1'" 109.470 3.000
DM4 O10 "C1'" "O5'" 109.470 3.000
DM4 O10 "C1'" "C2'" 109.470 3.000
DM4 "H1'" "C1'" "O5'" 109.470 3.000
DM4 "H1'" "C1'" "C2'" 108.340 3.000
DM4 "O5'" "C1'" "C2'" 109.470 3.000
DM4 "C1'" "O5'" "C5'" 111.800 3.000
DM4 "O5'" "C5'" "H5'" 109.470 3.000
DM4 "O5'" "C5'" "C6'" 109.470 3.000
DM4 "O5'" "C5'" "C4'" 109.470 3.000
DM4 "H5'" "C5'" "C6'" 108.340 3.000
DM4 "H5'" "C5'" "C4'" 108.340 3.000
DM4 "C6'" "C5'" "C4'" 111.000 3.000
DM4 "C5'" "C6'" "H6'3" 109.470 3.000
DM4 "C5'" "C6'" "H6'2" 109.470 3.000
DM4 "C5'" "C6'" "H6'1" 109.470 3.000
DM4 "H6'3" "C6'" "H6'2" 109.470 3.000
DM4 "H6'3" "C6'" "H6'1" 109.470 3.000
DM4 "H6'2" "C6'" "H6'1" 109.470 3.000
DM4 "C5'" "C4'" "H4'" 108.340 3.000
DM4 "C5'" "C4'" "O4'" 109.470 3.000
DM4 "C5'" "C4'" "C3'" 111.000 3.000
DM4 "H4'" "C4'" "O4'" 109.470 3.000
DM4 "H4'" "C4'" "C3'" 108.340 3.000
DM4 "O4'" "C4'" "C3'" 109.470 3.000
DM4 "C4'" "O4'" "HO4'" 109.470 3.000
DM4 "C4'" "C3'" "H3'" 108.340 3.000
DM4 "C4'" "C3'" "N3'" 109.470 3.000
DM4 "C4'" "C3'" "C2'" 111.000 3.000
DM4 "H3'" "C3'" "N3'" 109.470 3.000
DM4 "H3'" "C3'" "C2'" 108.340 3.000
DM4 "N3'" "C3'" "C2'" 109.470 3.000
DM4 "C3'" "N3'" "HN'2" 120.000 3.000
DM4 "C3'" "N3'" "HN'1" 120.000 3.000
DM4 "HN'2" "N3'" "HN'1" 120.000 3.000
DM4 "C3'" "C2'" "H2'2" 109.470 3.000
DM4 "C3'" "C2'" "H2'1" 109.470 3.000
DM4 "C3'" "C2'" "C1'" 111.000 3.000
DM4 "H2'2" "C2'" "H2'1" 107.900 3.000
DM4 "H2'2" "C2'" "C1'" 109.470 3.000
DM4 "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
DM4 CONST_1 O19 C19 C20 C1 0.000 0.000 0
DM4 CONST_2 C19 C20 C5 C4 180.000 0.000 0
DM4 CONST_3 C20 C5 C6 C7 0.000 0.000 0
DM4 CONST_4 C20 C5 C4 C3 0.000 0.000 0
DM4 var_1 C5 C4 O4 HO4 -89.990 20.000 1
DM4 CONST_5 C5 C4 C3 C2 0.000 0.000 0
DM4 CONST_6 C4 C3 C2 C1 0.000 0.000 0
DM4 CONST_7 C19 C20 C1 C2 180.000 0.000 0
DM4 CONST_8 C20 C1 C2 C3 0.000 0.000 0
DM4 CONST_9 O19 C19 C18 C17 0.000 0.000 0
DM4 CONST_10 C19 C18 C7 C6 0.000 0.000 0
DM4 CONST_11 C18 C7 C8 C9 0.000 0.000 0
DM4 CONST_12 C18 C7 C6 O6 180.000 0.000 0
DM4 CONST_13 C19 C18 C17 C16 180.000 0.000 0
DM4 CONST_14 C18 C17 C16 C15 180.000 0.000 0
DM4 CONST_15 C17 C16 C9 C8 0.000 0.000 0
DM4 var_2 C16 C9 C10 C11 -30.000 20.000 1
DM4 CONST_16 C16 C9 C8 O8 180.000 0.000 0
DM4 var_3 C9 C8 O8 HO8 -95.145 20.000 1
DM4 var_4 C17 C16 C15 C12 150.000 20.000 2
DM4 var_5 C16 C15 C12 C11 60.000 20.000 1
DM4 var_6 C15 C12 O12 HO12 61.060 20.000 1
DM4 var_7 C15 C12 C13 O13 25.826 20.000 1
DM4 var_8 C12 C13 C14 O14 -179.976 20.000 3
DM4 var_9 C13 C14 O14 HO14 179.977 20.000 1
DM4 var_10 C15 C12 C11 C10 -60.000 20.000 1
DM4 var_11 C12 C11 C10 O10 180.000 20.000 3
DM4 var_12 C11 C10 O10 "C1'" 96.315 20.000 1
DM4 var_13 C10 O10 "C1'" "O5'" -74.023 20.000 1
DM4 var_14 O10 "C1'" "C2'" "C3'" 60.000 20.000 3
DM4 var_15 O10 "C1'" "O5'" "C5'" -60.000 20.000 1
DM4 var_16 "C1'" "O5'" "C5'" "C4'" -60.000 20.000 1
DM4 var_17 "O5'" "C5'" "C6'" "H6'1" 60.135 20.000 3
DM4 var_18 "O5'" "C5'" "C4'" "C3'" 60.000 20.000 3
DM4 var_19 "C5'" "C4'" "O4'" "HO4'" -60.424 20.000 1
DM4 var_20 "C5'" "C4'" "C3'" "C2'" -60.000 20.000 3
DM4 var_21 "C4'" "C3'" "N3'" "HN'1" 179.233 20.000 1
DM4 var_22 "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
DM4 chir_01 C10 C9 O10 C11 negativ
DM4 chir_02 C12 C11 O12 C13 positiv
DM4 chir_03 "C1'" O10 "C2'" "O5'" negativ
DM4 chir_04 "C3'" "C2'" "N3'" "C4'" positiv
DM4 chir_05 "C4'" "C3'" "O4'" "C5'" positiv
DM4 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
DM4 plan-1 C1 0.020
DM4 plan-1 C2 0.020
DM4 plan-1 C20 0.020
DM4 plan-1 H1 0.020
DM4 plan-1 C3 0.020
DM4 plan-1 C4 0.020
DM4 plan-1 H2 0.020
DM4 plan-1 H3 0.020
DM4 plan-1 O4 0.020
DM4 plan-1 C5 0.020
DM4 plan-1 C6 0.020
DM4 plan-1 C19 0.020
DM4 plan-1 O6 0.020
DM4 plan-1 C7 0.020
DM4 plan-1 C8 0.020
DM4 plan-1 C18 0.020
DM4 plan-1 C9 0.020
DM4 plan-1 C16 0.020
DM4 plan-1 C17 0.020
DM4 plan-1 O8 0.020
DM4 plan-1 C10 0.020
DM4 plan-1 C15 0.020
DM4 plan-1 H17 0.020
DM4 plan-1 O19 0.020
DM4 plan-2 C13 0.020
DM4 plan-2 C12 0.020
DM4 plan-2 O13 0.020
DM4 plan-2 C14 0.020
DM4 plan-3 "N3'" 0.020
DM4 plan-3 "C3'" 0.020
DM4 plan-3 "HN'1" 0.020
DM4 plan-3 "HN'2" 0.020
# ------------------------------------------------------
|