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
|
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
MR9 MR9 '4-METHYL-3-({3-[2-(METHYLAMINO)PYRIM' non-polymer 68 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MR9
#
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
MR9 O2 O O 0.000 0.000 0.000 0.000
MR9 C17 C C 0.000 0.567 -0.655 -0.871
MR9 N4 N NH1 0.000 0.050 -1.842 -1.426
MR9 HN4 H H 0.000 0.619 -2.280 -2.136
MR9 C19 C CR6 0.000 -1.149 -2.491 -1.120
MR9 C24 C CR16 0.000 -1.987 -1.943 -0.150
MR9 H24 H H 0.000 -1.705 -1.027 0.354
MR9 C23 C CR6 0.000 -3.189 -2.573 0.172
MR9 C25 C CT 0.000 -4.086 -1.986 1.209
MR9 F1 F F 0.000 -4.504 -0.727 0.890
MR9 F3 F F 0.000 -3.500 -1.877 2.439
MR9 F2 F F 0.000 -5.225 -2.710 1.420
MR9 C22 C CR16 0.000 -3.553 -3.753 -0.478
MR9 H22 H H 0.000 -4.486 -4.242 -0.229
MR9 C21 C CR16 0.000 -2.715 -4.302 -1.448
MR9 H21 H H 0.000 -3.006 -5.219 -1.946
MR9 C20 C CR6 0.000 -1.495 -3.684 -1.792
MR9 N6 N NT 0.000 -0.670 -4.252 -2.767
MR9 C29 C CH2 0.000 -1.173 -4.438 -4.133
MR9 H291 H H 0.000 -1.772 -3.571 -4.418
MR9 H292 H H 0.000 -1.794 -5.336 -4.170
MR9 C28 C CH2 0.000 -0.001 -4.588 -5.097
MR9 H281 H H 0.000 0.551 -3.647 -5.131
MR9 H282 H H 0.000 -0.389 -4.817 -6.092
MR9 O3 O O2 0.000 0.867 -5.636 -4.670
MR9 C27 C CH2 0.000 1.436 -5.331 -3.398
MR9 H272 H H 0.000 1.972 -4.381 -3.468
MR9 H271 H H 0.000 2.136 -6.122 -3.123
MR9 C26 C CH2 0.000 0.346 -5.224 -2.338
MR9 H262 H H 0.000 -0.124 -6.200 -2.198
MR9 H261 H H 0.000 0.785 -4.894 -1.394
MR9 C12 C CR6 0.000 1.848 -0.207 -1.444
MR9 C13 C CR16 0.000 2.708 0.556 -0.669
MR9 H13 H H 0.000 2.440 0.818 0.347
MR9 C14 C CR16 0.000 3.920 0.981 -1.211
MR9 H14 H H 0.000 4.600 1.578 -0.615
MR9 C15 C CR6 0.000 4.258 0.638 -2.520
MR9 C16 C CH3 0.000 5.560 1.102 -3.084
MR9 H163 H H 0.000 5.569 2.160 -3.119
MR9 H162 H H 0.000 6.350 0.761 -2.468
MR9 H161 H H 0.000 5.677 0.713 -4.060
MR9 C10 C CR6 0.000 3.383 -0.129 -3.288
MR9 C11 C CR16 0.000 2.170 -0.555 -2.746
MR9 H11 H H 0.000 1.487 -1.152 -3.337
MR9 O1 O O2 0.000 3.697 -0.474 -4.567
MR9 C9 C CR6 0.000 3.782 -1.823 -4.867
MR9 C5 C CR6 0.000 3.194 -2.303 -6.019
MR9 C6 C CR16 0.000 3.305 -3.664 -6.277
MR9 H6 H H 0.000 2.860 -4.087 -7.168
MR9 C7 C CR16 0.000 3.992 -4.481 -5.384
MR9 H7 H H 0.000 4.092 -5.544 -5.564
MR9 C8 C CR16 0.000 4.543 -3.891 -4.258
MR9 H8 H H 0.000 5.077 -4.526 -3.562
MR9 N3 N NRD6 0.000 4.455 -2.573 -3.974
MR9 C2 C CR6 0.000 2.483 -1.446 -6.943
MR9 C3 C CR16 0.000 3.137 -0.832 -7.990
MR9 H3 H H 0.000 4.197 -0.962 -8.165
MR9 C4 C CR16 0.000 2.348 -0.040 -8.800
MR9 H4 H H 0.000 2.819 0.463 -9.636
MR9 N2 N NRD6 0.000 1.026 0.142 -8.612
MR9 C1 C CR6 0.000 0.506 -0.512 -7.556
MR9 N1 N NRD6 0.000 1.165 -1.310 -6.694
MR9 N5 N NH1 0.000 -0.878 -0.344 -7.327
MR9 HN5 H H 0.000 -1.402 0.249 -7.954
MR9 C18 C CH3 0.000 -1.567 -0.978 -6.248
MR9 H183 H H 0.000 -1.990 -0.237 -5.623
MR9 H182 H H 0.000 -2.331 -1.595 -6.638
MR9 H181 H H 0.000 -0.882 -1.564 -5.694
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
MR9 O2 n/a C17 START
MR9 C17 O2 C12 .
MR9 N4 C17 C19 .
MR9 HN4 N4 . .
MR9 C19 N4 C20 .
MR9 C24 C19 C23 .
MR9 H24 C24 . .
MR9 C23 C24 C22 .
MR9 C25 C23 F2 .
MR9 F1 C25 . .
MR9 F3 C25 . .
MR9 F2 C25 . .
MR9 C22 C23 C21 .
MR9 H22 C22 . .
MR9 C21 C22 H21 .
MR9 H21 C21 . .
MR9 C20 C19 N6 .
MR9 N6 C20 C26 .
MR9 C29 N6 C28 .
MR9 H291 C29 . .
MR9 H292 C29 . .
MR9 C28 C29 O3 .
MR9 H281 C28 . .
MR9 H282 C28 . .
MR9 O3 C28 C27 .
MR9 C27 O3 H271 .
MR9 H272 C27 . .
MR9 H271 C27 . .
MR9 C26 N6 H261 .
MR9 H262 C26 . .
MR9 H261 C26 . .
MR9 C12 C17 C13 .
MR9 C13 C12 C14 .
MR9 H13 C13 . .
MR9 C14 C13 C15 .
MR9 H14 C14 . .
MR9 C15 C14 C10 .
MR9 C16 C15 H161 .
MR9 H163 C16 . .
MR9 H162 C16 . .
MR9 H161 C16 . .
MR9 C10 C15 O1 .
MR9 C11 C10 H11 .
MR9 H11 C11 . .
MR9 O1 C10 C9 .
MR9 C9 O1 C5 .
MR9 C5 C9 C2 .
MR9 C6 C5 C7 .
MR9 H6 C6 . .
MR9 C7 C6 C8 .
MR9 H7 C7 . .
MR9 C8 C7 N3 .
MR9 H8 C8 . .
MR9 N3 C8 . .
MR9 C2 C5 C3 .
MR9 C3 C2 C4 .
MR9 H3 C3 . .
MR9 C4 C3 N2 .
MR9 H4 C4 . .
MR9 N2 C4 C1 .
MR9 C1 N2 N5 .
MR9 N1 C1 . .
MR9 N5 C1 C18 .
MR9 HN5 N5 . .
MR9 C18 N5 H181 .
MR9 H183 C18 . .
MR9 H182 C18 . .
MR9 H181 C18 . END
MR9 C26 C27 . ADD
MR9 C20 C21 . ADD
MR9 C12 C11 . ADD
MR9 C9 N3 . ADD
MR9 C2 N1 . 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
MR9 C26 C27 single 1.524 0.020
MR9 C26 N6 single 1.469 0.020
MR9 H261 C26 single 1.092 0.020
MR9 H262 C26 single 1.092 0.020
MR9 C27 O3 single 1.426 0.020
MR9 H271 C27 single 1.092 0.020
MR9 H272 C27 single 1.092 0.020
MR9 O3 C28 single 1.426 0.020
MR9 C28 C29 single 1.524 0.020
MR9 H281 C28 single 1.092 0.020
MR9 H282 C28 single 1.092 0.020
MR9 C29 N6 single 1.469 0.020
MR9 H291 C29 single 1.092 0.020
MR9 H292 C29 single 1.092 0.020
MR9 N6 C20 single 1.405 0.020
MR9 C20 C19 single 1.487 0.020
MR9 C20 C21 double 1.390 0.020
MR9 C21 C22 single 1.390 0.020
MR9 H21 C21 single 1.083 0.020
MR9 C22 C23 double 1.390 0.020
MR9 H22 C22 single 1.083 0.020
MR9 C23 C24 single 1.390 0.020
MR9 C25 C23 single 1.500 0.020
MR9 F1 C25 single 1.320 0.020
MR9 F2 C25 single 1.320 0.020
MR9 F3 C25 single 1.320 0.020
MR9 C24 C19 double 1.390 0.020
MR9 H24 C24 single 1.083 0.020
MR9 C19 N4 single 1.350 0.020
MR9 N4 C17 single 1.330 0.020
MR9 HN4 N4 single 1.010 0.020
MR9 C17 O2 double 1.220 0.020
MR9 C12 C17 single 1.500 0.020
MR9 C12 C11 single 1.390 0.020
MR9 C13 C12 double 1.390 0.020
MR9 C11 C10 double 1.390 0.020
MR9 H11 C11 single 1.083 0.020
MR9 C14 C13 single 1.390 0.020
MR9 H13 C13 single 1.083 0.020
MR9 C15 C14 double 1.390 0.020
MR9 H14 C14 single 1.083 0.020
MR9 C10 C15 single 1.487 0.020
MR9 C16 C15 single 1.506 0.020
MR9 H161 C16 single 1.059 0.020
MR9 H162 C16 single 1.059 0.020
MR9 H163 C16 single 1.059 0.020
MR9 O1 C10 single 1.370 0.020
MR9 C9 O1 single 1.370 0.020
MR9 C5 C9 double 1.487 0.020
MR9 C9 N3 single 1.350 0.020
MR9 N3 C8 double 1.337 0.020
MR9 C8 C7 single 1.390 0.020
MR9 H8 C8 single 1.083 0.020
MR9 C7 C6 double 1.390 0.020
MR9 H7 C7 single 1.083 0.020
MR9 C6 C5 single 1.390 0.020
MR9 H6 C6 single 1.083 0.020
MR9 C2 C5 single 1.487 0.020
MR9 C2 N1 single 1.350 0.020
MR9 C3 C2 double 1.390 0.020
MR9 N1 C1 double 1.350 0.020
MR9 C4 C3 single 1.390 0.020
MR9 H3 C3 single 1.083 0.020
MR9 N2 C4 double 1.337 0.020
MR9 H4 C4 single 1.083 0.020
MR9 C1 N2 single 1.350 0.020
MR9 N5 C1 single 1.350 0.020
MR9 C18 N5 single 1.450 0.020
MR9 HN5 N5 single 1.010 0.020
MR9 H181 C18 single 1.059 0.020
MR9 H182 C18 single 1.059 0.020
MR9 H183 C18 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
MR9 O2 C17 N4 123.000 3.000
MR9 O2 C17 C12 120.500 3.000
MR9 N4 C17 C12 120.000 3.000
MR9 C17 N4 HN4 120.000 3.000
MR9 C17 N4 C19 120.000 3.000
MR9 HN4 N4 C19 120.000 3.000
MR9 N4 C19 C24 120.000 3.000
MR9 N4 C19 C20 120.000 3.000
MR9 C24 C19 C20 120.000 3.000
MR9 C19 C24 H24 120.000 3.000
MR9 C19 C24 C23 120.000 3.000
MR9 H24 C24 C23 120.000 3.000
MR9 C24 C23 C25 120.000 3.000
MR9 C24 C23 C22 120.000 3.000
MR9 C25 C23 C22 120.000 3.000
MR9 C23 C25 F1 109.470 3.000
MR9 C23 C25 F3 109.470 3.000
MR9 C23 C25 F2 109.470 3.000
MR9 F1 C25 F3 109.470 3.000
MR9 F1 C25 F2 109.470 3.000
MR9 F3 C25 F2 109.470 3.000
MR9 C23 C22 H22 120.000 3.000
MR9 C23 C22 C21 120.000 3.000
MR9 H22 C22 C21 120.000 3.000
MR9 C22 C21 H21 120.000 3.000
MR9 C22 C21 C20 120.000 3.000
MR9 H21 C21 C20 120.000 3.000
MR9 C19 C20 N6 120.000 3.000
MR9 C19 C20 C21 120.000 3.000
MR9 N6 C20 C21 120.000 3.000
MR9 C20 N6 C29 109.500 3.000
MR9 C20 N6 C26 109.500 3.000
MR9 C29 N6 C26 109.470 3.000
MR9 N6 C29 H291 109.470 3.000
MR9 N6 C29 H292 109.470 3.000
MR9 N6 C29 C28 109.470 3.000
MR9 H291 C29 H292 107.900 3.000
MR9 H291 C29 C28 109.470 3.000
MR9 H292 C29 C28 109.470 3.000
MR9 C29 C28 H281 109.470 3.000
MR9 C29 C28 H282 109.470 3.000
MR9 C29 C28 O3 109.470 3.000
MR9 H281 C28 H282 107.900 3.000
MR9 H281 C28 O3 109.470 3.000
MR9 H282 C28 O3 109.470 3.000
MR9 C28 O3 C27 111.800 3.000
MR9 O3 C27 H272 109.470 3.000
MR9 O3 C27 H271 109.470 3.000
MR9 O3 C27 C26 109.470 3.000
MR9 H272 C27 H271 107.900 3.000
MR9 H272 C27 C26 109.470 3.000
MR9 H271 C27 C26 109.470 3.000
MR9 N6 C26 H262 109.470 3.000
MR9 N6 C26 H261 109.470 3.000
MR9 N6 C26 C27 109.470 3.000
MR9 H262 C26 H261 107.900 3.000
MR9 H262 C26 C27 109.470 3.000
MR9 H261 C26 C27 109.470 3.000
MR9 C17 C12 C13 120.000 3.000
MR9 C17 C12 C11 120.000 3.000
MR9 C13 C12 C11 120.000 3.000
MR9 C12 C13 H13 120.000 3.000
MR9 C12 C13 C14 120.000 3.000
MR9 H13 C13 C14 120.000 3.000
MR9 C13 C14 H14 120.000 3.000
MR9 C13 C14 C15 120.000 3.000
MR9 H14 C14 C15 120.000 3.000
MR9 C14 C15 C16 120.000 3.000
MR9 C14 C15 C10 120.000 3.000
MR9 C16 C15 C10 120.000 3.000
MR9 C15 C16 H163 109.470 3.000
MR9 C15 C16 H162 109.470 3.000
MR9 C15 C16 H161 109.470 3.000
MR9 H163 C16 H162 109.470 3.000
MR9 H163 C16 H161 109.470 3.000
MR9 H162 C16 H161 109.470 3.000
MR9 C15 C10 C11 120.000 3.000
MR9 C15 C10 O1 120.000 3.000
MR9 C11 C10 O1 120.000 3.000
MR9 C10 C11 H11 120.000 3.000
MR9 C10 C11 C12 120.000 3.000
MR9 H11 C11 C12 120.000 3.000
MR9 C10 O1 C9 120.000 3.000
MR9 O1 C9 C5 120.000 3.000
MR9 O1 C9 N3 120.000 3.000
MR9 C5 C9 N3 120.000 3.000
MR9 C9 C5 C6 120.000 3.000
MR9 C9 C5 C2 120.000 3.000
MR9 C6 C5 C2 120.000 3.000
MR9 C5 C6 H6 120.000 3.000
MR9 C5 C6 C7 120.000 3.000
MR9 H6 C6 C7 120.000 3.000
MR9 C6 C7 H7 120.000 3.000
MR9 C6 C7 C8 120.000 3.000
MR9 H7 C7 C8 120.000 3.000
MR9 C7 C8 H8 120.000 3.000
MR9 C7 C8 N3 120.000 3.000
MR9 H8 C8 N3 120.000 3.000
MR9 C8 N3 C9 120.000 3.000
MR9 C5 C2 C3 120.000 3.000
MR9 C5 C2 N1 120.000 3.000
MR9 C3 C2 N1 120.000 3.000
MR9 C2 C3 H3 120.000 3.000
MR9 C2 C3 C4 120.000 3.000
MR9 H3 C3 C4 120.000 3.000
MR9 C3 C4 H4 120.000 3.000
MR9 C3 C4 N2 120.000 3.000
MR9 H4 C4 N2 120.000 3.000
MR9 C4 N2 C1 120.000 3.000
MR9 N2 C1 N1 120.000 3.000
MR9 N2 C1 N5 120.000 3.000
MR9 N1 C1 N5 120.000 3.000
MR9 C1 N1 C2 120.000 3.000
MR9 C1 N5 HN5 120.000 3.000
MR9 C1 N5 C18 120.000 3.000
MR9 HN5 N5 C18 118.500 3.000
MR9 N5 C18 H183 109.470 3.000
MR9 N5 C18 H182 109.470 3.000
MR9 N5 C18 H181 109.470 3.000
MR9 H183 C18 H182 109.470 3.000
MR9 H183 C18 H181 109.470 3.000
MR9 H182 C18 H181 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
MR9 CONST_1 O2 C17 N4 C19 0.000 0.000 0
MR9 var_1 C17 N4 C19 C20 -179.991 20.000 1
MR9 CONST_2 N4 C19 C24 C23 180.000 0.000 0
MR9 CONST_3 C19 C24 C23 C22 0.000 0.000 0
MR9 var_2 C24 C23 C25 F2 -179.961 20.000 1
MR9 CONST_4 C24 C23 C22 C21 0.000 0.000 0
MR9 CONST_5 C23 C22 C21 C20 0.000 0.000 0
MR9 CONST_6 N4 C19 C20 N6 0.000 0.000 0
MR9 CONST_7 C19 C20 C21 C22 0.000 0.000 0
MR9 var_3 C19 C20 N6 C26 89.887 20.000 1
MR9 var_4 C20 N6 C29 C28 150.000 20.000 1
MR9 var_5 N6 C29 C28 O3 60.000 20.000 3
MR9 var_6 C29 C28 O3 C27 -60.000 20.000 1
MR9 var_7 C28 O3 C27 C26 60.000 20.000 1
MR9 var_8 C20 N6 C26 C27 -150.000 20.000 1
MR9 var_9 N6 C26 C27 O3 -60.000 20.000 3
MR9 var_10 O2 C17 C12 C13 28.721 20.000 1
MR9 CONST_8 C17 C12 C11 C10 180.000 0.000 0
MR9 CONST_9 C17 C12 C13 C14 180.000 0.000 0
MR9 CONST_10 C12 C13 C14 C15 0.000 0.000 0
MR9 CONST_11 C13 C14 C15 C10 0.000 0.000 0
MR9 var_11 C14 C15 C16 H161 177.019 20.000 1
MR9 CONST_12 C14 C15 C10 O1 180.000 0.000 0
MR9 CONST_13 C15 C10 C11 C12 0.000 0.000 0
MR9 var_12 C15 C10 O1 C9 119.949 20.000 1
MR9 var_13 C10 O1 C9 C5 135.031 20.000 1
MR9 CONST_14 O1 C9 N3 C8 180.000 0.000 0
MR9 CONST_15 O1 C9 C5 C2 0.000 0.000 0
MR9 CONST_16 C9 C5 C6 C7 0.000 0.000 0
MR9 CONST_17 C5 C6 C7 C8 0.000 0.000 0
MR9 CONST_18 C6 C7 C8 N3 0.000 0.000 0
MR9 CONST_19 C7 C8 N3 C9 0.000 0.000 0
MR9 CONST_20 C9 C5 C2 C3 180.000 0.000 0
MR9 CONST_21 C5 C2 N1 C1 180.000 0.000 0
MR9 CONST_22 C5 C2 C3 C4 180.000 0.000 0
MR9 CONST_23 C2 C3 C4 N2 0.000 0.000 0
MR9 CONST_24 C3 C4 N2 C1 0.000 0.000 0
MR9 CONST_25 C4 N2 C1 N5 180.000 0.000 0
MR9 CONST_26 N2 C1 N1 C2 0.000 0.000 0
MR9 var_14 N2 C1 N5 C18 179.899 20.000 1
MR9 var_15 C1 N5 C18 H181 -0.348 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
MR9 chir_01 N6 C26 C29 C20 negativ
MR9 chir_02 C25 C23 F2 F3 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
MR9 plan-1 C20 0.020
MR9 plan-1 N6 0.020
MR9 plan-1 C21 0.020
MR9 plan-1 C19 0.020
MR9 plan-1 C22 0.020
MR9 plan-1 C23 0.020
MR9 plan-1 C24 0.020
MR9 plan-1 H21 0.020
MR9 plan-1 H22 0.020
MR9 plan-1 C25 0.020
MR9 plan-1 H24 0.020
MR9 plan-1 N4 0.020
MR9 plan-1 HN4 0.020
MR9 plan-2 N4 0.020
MR9 plan-2 C19 0.020
MR9 plan-2 C17 0.020
MR9 plan-2 HN4 0.020
MR9 plan-3 C17 0.020
MR9 plan-3 N4 0.020
MR9 plan-3 O2 0.020
MR9 plan-3 C12 0.020
MR9 plan-3 HN4 0.020
MR9 plan-4 C12 0.020
MR9 plan-4 C17 0.020
MR9 plan-4 C11 0.020
MR9 plan-4 C13 0.020
MR9 plan-4 C14 0.020
MR9 plan-4 C15 0.020
MR9 plan-4 C10 0.020
MR9 plan-4 H11 0.020
MR9 plan-4 H13 0.020
MR9 plan-4 H14 0.020
MR9 plan-4 C16 0.020
MR9 plan-4 O1 0.020
MR9 plan-5 C9 0.020
MR9 plan-5 O1 0.020
MR9 plan-5 N3 0.020
MR9 plan-5 C5 0.020
MR9 plan-5 C8 0.020
MR9 plan-5 C7 0.020
MR9 plan-5 C6 0.020
MR9 plan-5 H8 0.020
MR9 plan-5 H7 0.020
MR9 plan-5 H6 0.020
MR9 plan-5 C2 0.020
MR9 plan-6 C2 0.020
MR9 plan-6 C5 0.020
MR9 plan-6 N1 0.020
MR9 plan-6 C3 0.020
MR9 plan-6 C4 0.020
MR9 plan-6 N2 0.020
MR9 plan-6 C1 0.020
MR9 plan-6 H3 0.020
MR9 plan-6 H4 0.020
MR9 plan-6 N5 0.020
MR9 plan-6 HN5 0.020
MR9 plan-7 N5 0.020
MR9 plan-7 C1 0.020
MR9 plan-7 C18 0.020
MR9 plan-7 HN5 0.020
# ------------------------------------------------------
|