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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564
|
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
213 213 '. ' non-polymer 76 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_213
#
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
213 O72 O O 0.000 0.000 0.000 0.000
213 P71 P P 0.000 -0.338 0.380 -1.390
213 O73 O OH1 0.000 1.018 0.636 -2.221
213 H73 H H 0.000 1.664 -0.076 -2.324
213 O74 O OH1 0.000 -1.175 -0.807 -2.083
213 H74 H H 0.000 -1.475 -0.717 -2.998
213 C63 C CR6 0.000 -1.334 1.895 -1.377
213 C62 C CR16 0.000 -2.595 1.886 -0.816
213 H62 H H 0.000 -2.991 0.974 -0.387
213 C64 C CR16 0.000 -0.831 3.057 -1.935
213 H64 H H 0.000 0.157 3.059 -2.378
213 C65 C CR16 0.000 -1.585 4.217 -1.928
213 H65 H H 0.000 -1.187 5.124 -2.366
213 C66 C CR16 0.000 -2.845 4.220 -1.365
213 H66 H H 0.000 -3.435 5.128 -1.360
213 C61 C CR6 0.000 -3.357 3.053 -0.802
213 C24 C CR6 0.000 -4.711 3.051 -0.194
213 C25 C CR16 0.000 -5.729 3.821 -0.752
213 H25 H H 0.000 -5.534 4.424 -1.631
213 C20 C CR16 0.000 -6.986 3.816 -0.182
213 H20 H H 0.000 -7.778 4.415 -0.614
213 C23 C CR16 0.000 -4.970 2.274 0.933
213 H23 H H 0.000 -4.185 1.666 1.366
213 C22 C CR16 0.000 -6.229 2.279 1.497
213 H22 H H 0.000 -6.429 1.682 2.378
213 C21 C CR6 0.000 -7.236 3.046 0.940
213 C32 C CH2 0.000 -8.612 3.043 1.556
213 H321 H H 0.000 -9.123 3.975 1.308
213 H322 H H 0.000 -8.523 2.956 2.641
213 C30 C CT 0.000 -9.413 1.859 1.012
213 C4 C CR6 0.000 -10.822 1.920 1.540
213 C3 C CR16 0.000 -11.046 2.019 2.900
213 H3 H H 0.000 -10.209 2.052 3.586
213 C2 C CR16 0.000 -12.339 2.075 3.386
213 H2 H H 0.000 -12.514 2.152 4.452
213 C5 C CR16 0.000 -11.892 1.884 0.665
213 H5 H H 0.000 -11.716 1.815 -0.402
213 C6 C CR16 0.000 -13.185 1.935 1.150
213 H6 H H 0.000 -14.022 1.899 0.464
213 C1 C CR16 0.000 -13.409 2.033 2.511
213 H1 H H 0.000 -14.422 2.076 2.891
213 N31 N NR5 0.000 -9.437 1.920 -0.453
213 N47 N NRD5 0.000 -9.011 0.921 -1.341
213 N46 N NRD5 0.000 -9.183 1.323 -2.551
213 C42 C CR56 0.000 -9.712 2.563 -2.562
213 C41 C CR16 0.000 -10.084 3.435 -3.592
213 H41 H H 0.000 -9.956 3.138 -4.626
213 C43 C CR56 0.000 -9.889 2.962 -1.226
213 C44 C CR16 0.000 -10.418 4.217 -0.942
213 H44 H H 0.000 -10.548 4.532 0.086
213 C45 C CR16 0.000 -10.776 5.055 -1.973
213 H45 H H 0.000 -11.192 6.031 -1.753
213 C40 C CR16 0.000 -10.608 4.659 -3.293
213 H40 H H 0.000 -10.895 5.328 -4.094
213 C35 C CH2 0.000 -8.756 0.551 1.457
213 H351 H H 0.000 -8.642 0.552 2.543
213 H352 H H 0.000 -7.774 0.459 0.989
213 C11 C CR6 0.000 -9.622 -0.611 1.043
213 C12 C CR16 0.000 -10.701 -0.983 1.824
213 H12 H H 0.000 -10.922 -0.441 2.735
213 C13 C CR16 0.000 -11.497 -2.046 1.442
213 H13 H H 0.000 -12.346 -2.332 2.051
213 C14 C CR6 0.000 -11.210 -2.744 0.284
213 C15 C CR16 0.000 -10.128 -2.376 -0.494
213 H15 H H 0.000 -9.902 -2.923 -1.401
213 C10 C CR16 0.000 -9.335 -1.310 -0.115
213 H10 H H 0.000 -8.487 -1.022 -0.724
213 C52 C CT 0.000 -12.076 -3.906 -0.131
213 F53 F F 0.000 -13.404 -3.645 0.223
213 F54 F F 0.000 -11.987 -4.082 -1.515
213 P55 P P 0.000 -11.508 -5.419 0.713
213 O57 O O 0.000 -12.280 -6.579 0.217
213 O58 O OH1 0.000 -11.731 -5.264 2.300
213 H58 H H 0.000 -11.480 -5.983 2.896
213 O56 O OH1 0.000 -9.942 -5.646 0.411
213 H56 H H 0.000 -9.297 -4.975 0.673
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
213 O72 n/a P71 START
213 P71 O72 C63 .
213 O73 P71 H73 .
213 H73 O73 . .
213 O74 P71 H74 .
213 H74 O74 . .
213 C63 P71 C64 .
213 C62 C63 H62 .
213 H62 C62 . .
213 C64 C63 C65 .
213 H64 C64 . .
213 C65 C64 C66 .
213 H65 C65 . .
213 C66 C65 C61 .
213 H66 C66 . .
213 C61 C66 C24 .
213 C24 C61 C23 .
213 C25 C24 C20 .
213 H25 C25 . .
213 C20 C25 H20 .
213 H20 C20 . .
213 C23 C24 C22 .
213 H23 C23 . .
213 C22 C23 C21 .
213 H22 C22 . .
213 C21 C22 C32 .
213 C32 C21 C30 .
213 H321 C32 . .
213 H322 C32 . .
213 C30 C32 C35 .
213 C4 C30 C5 .
213 C3 C4 C2 .
213 H3 C3 . .
213 C2 C3 H2 .
213 H2 C2 . .
213 C5 C4 C6 .
213 H5 C5 . .
213 C6 C5 C1 .
213 H6 C6 . .
213 C1 C6 H1 .
213 H1 C1 . .
213 N31 C30 C43 .
213 N47 N31 N46 .
213 N46 N47 C42 .
213 C42 N46 C41 .
213 C41 C42 H41 .
213 H41 C41 . .
213 C43 N31 C44 .
213 C44 C43 C45 .
213 H44 C44 . .
213 C45 C44 C40 .
213 H45 C45 . .
213 C40 C45 H40 .
213 H40 C40 . .
213 C35 C30 C11 .
213 H351 C35 . .
213 H352 C35 . .
213 C11 C35 C12 .
213 C12 C11 C13 .
213 H12 C12 . .
213 C13 C12 C14 .
213 H13 C13 . .
213 C14 C13 C52 .
213 C15 C14 C10 .
213 H15 C15 . .
213 C10 C15 H10 .
213 H10 C10 . .
213 C52 C14 P55 .
213 F53 C52 . .
213 F54 C52 . .
213 P55 C52 O56 .
213 O57 P55 . .
213 O58 P55 H58 .
213 H58 O58 . .
213 O56 P55 H56 .
213 H56 O56 . END
213 C1 C2 . ADD
213 C10 C11 . ADD
213 C20 C21 . ADD
213 C40 C41 . ADD
213 C42 C43 . ADD
213 C61 C62 . 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
213 C1 C2 double 1.390 0.020
213 C1 C6 single 1.390 0.020
213 H1 C1 single 1.083 0.020
213 C2 C3 single 1.390 0.020
213 H2 C2 single 1.083 0.020
213 C3 C4 double 1.390 0.020
213 H3 C3 single 1.083 0.020
213 C5 C4 single 1.390 0.020
213 C4 C30 single 1.500 0.020
213 C6 C5 double 1.390 0.020
213 H5 C5 single 1.083 0.020
213 H6 C6 single 1.083 0.020
213 C10 C11 double 1.390 0.020
213 C10 C15 single 1.390 0.020
213 H10 C10 single 1.083 0.020
213 C12 C11 single 1.390 0.020
213 C11 C35 single 1.511 0.020
213 C13 C12 double 1.390 0.020
213 H12 C12 single 1.083 0.020
213 C14 C13 single 1.390 0.020
213 H13 C13 single 1.083 0.020
213 C15 C14 double 1.390 0.020
213 C52 C14 single 1.500 0.020
213 H15 C15 single 1.083 0.020
213 C20 C21 double 1.390 0.020
213 C20 C25 single 1.390 0.020
213 H20 C20 single 1.083 0.020
213 C21 C22 single 1.390 0.020
213 C32 C21 single 1.511 0.020
213 C22 C23 double 1.390 0.020
213 H22 C22 single 1.083 0.020
213 C23 C24 single 1.390 0.020
213 H23 C23 single 1.083 0.020
213 C25 C24 double 1.390 0.020
213 C24 C61 single 1.487 0.020
213 H25 C25 single 1.083 0.020
213 N31 C30 single 1.485 0.020
213 C30 C32 single 1.524 0.020
213 C35 C30 single 1.524 0.020
213 C43 N31 single 1.337 0.020
213 N47 N31 single 1.402 0.020
213 H321 C32 single 1.092 0.020
213 H322 C32 single 1.092 0.020
213 H351 C35 single 1.092 0.020
213 H352 C35 single 1.092 0.020
213 C40 C41 double 1.390 0.020
213 C40 C45 single 1.390 0.020
213 H40 C40 single 1.083 0.020
213 C41 C42 single 1.390 0.020
213 H41 C41 single 1.083 0.020
213 C42 C43 double 1.490 0.020
213 C42 N46 single 1.350 0.020
213 C44 C43 single 1.390 0.020
213 C45 C44 double 1.390 0.020
213 H44 C44 single 1.083 0.020
213 H45 C45 single 1.083 0.020
213 N46 N47 double 1.404 0.020
213 F53 C52 single 1.320 0.020
213 F54 C52 single 1.320 0.020
213 P55 C52 single 1.812 0.020
213 O56 P55 single 1.610 0.020
213 O57 P55 double 1.480 0.020
213 O58 P55 single 1.610 0.020
213 H56 O56 single 0.967 0.020
213 H58 O58 single 0.967 0.020
213 C61 C62 double 1.390 0.020
213 C61 C66 single 1.390 0.020
213 C62 C63 single 1.390 0.020
213 H62 C62 single 1.083 0.020
213 C64 C63 double 1.390 0.020
213 C63 P71 single 1.745 0.020
213 C65 C64 single 1.390 0.020
213 H64 C64 single 1.083 0.020
213 C66 C65 double 1.390 0.020
213 H65 C65 single 1.083 0.020
213 H66 C66 single 1.083 0.020
213 P71 O72 double 1.480 0.020
213 O73 P71 single 1.610 0.020
213 O74 P71 single 1.610 0.020
213 H73 O73 single 0.967 0.020
213 H74 O74 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
213 O72 P71 O73 109.500 3.000
213 O72 P71 O74 109.500 3.000
213 O72 P71 C63 109.500 3.000
213 O73 P71 O74 109.500 3.000
213 O73 P71 C63 109.500 3.000
213 O74 P71 C63 109.500 3.000
213 P71 O73 H73 120.000 3.000
213 P71 O74 H74 120.000 3.000
213 P71 C63 C62 120.000 3.000
213 P71 C63 C64 120.000 3.000
213 C62 C63 C64 120.000 3.000
213 C63 C62 H62 120.000 3.000
213 C63 C62 C61 120.000 3.000
213 H62 C62 C61 120.000 3.000
213 C63 C64 H64 120.000 3.000
213 C63 C64 C65 120.000 3.000
213 H64 C64 C65 120.000 3.000
213 C64 C65 H65 120.000 3.000
213 C64 C65 C66 120.000 3.000
213 H65 C65 C66 120.000 3.000
213 C65 C66 H66 120.000 3.000
213 C65 C66 C61 120.000 3.000
213 H66 C66 C61 120.000 3.000
213 C66 C61 C24 120.000 3.000
213 C66 C61 C62 120.000 3.000
213 C24 C61 C62 120.000 3.000
213 C61 C24 C25 120.000 3.000
213 C61 C24 C23 120.000 3.000
213 C25 C24 C23 120.000 3.000
213 C24 C25 H25 120.000 3.000
213 C24 C25 C20 120.000 3.000
213 H25 C25 C20 120.000 3.000
213 C25 C20 H20 120.000 3.000
213 C25 C20 C21 120.000 3.000
213 H20 C20 C21 120.000 3.000
213 C24 C23 H23 120.000 3.000
213 C24 C23 C22 120.000 3.000
213 H23 C23 C22 120.000 3.000
213 C23 C22 H22 120.000 3.000
213 C23 C22 C21 120.000 3.000
213 H22 C22 C21 120.000 3.000
213 C22 C21 C32 120.000 3.000
213 C22 C21 C20 120.000 3.000
213 C32 C21 C20 120.000 3.000
213 C21 C32 H321 109.470 3.000
213 C21 C32 H322 109.470 3.000
213 C21 C32 C30 109.470 3.000
213 H321 C32 H322 107.900 3.000
213 H321 C32 C30 109.470 3.000
213 H322 C32 C30 109.470 3.000
213 C32 C30 C4 109.500 3.000
213 C32 C30 N31 109.500 3.000
213 C32 C30 C35 111.000 3.000
213 C4 C30 N31 109.500 3.000
213 C4 C30 C35 109.500 3.000
213 N31 C30 C35 109.500 3.000
213 C30 C4 C3 120.000 3.000
213 C30 C4 C5 120.000 3.000
213 C3 C4 C5 120.000 3.000
213 C4 C3 H3 120.000 3.000
213 C4 C3 C2 120.000 3.000
213 H3 C3 C2 120.000 3.000
213 C3 C2 H2 120.000 3.000
213 C3 C2 C1 120.000 3.000
213 H2 C2 C1 120.000 3.000
213 C4 C5 H5 120.000 3.000
213 C4 C5 C6 120.000 3.000
213 H5 C5 C6 120.000 3.000
213 C5 C6 H6 120.000 3.000
213 C5 C6 C1 120.000 3.000
213 H6 C6 C1 120.000 3.000
213 C6 C1 H1 120.000 3.000
213 C6 C1 C2 120.000 3.000
213 H1 C1 C2 120.000 3.000
213 C30 N31 N47 108.000 3.000
213 C30 N31 C43 108.000 3.000
213 N47 N31 C43 108.000 3.000
213 N31 N47 N46 108.000 3.000
213 N47 N46 C42 108.000 3.000
213 N46 C42 C41 132.000 3.000
213 N46 C42 C43 108.000 3.000
213 C41 C42 C43 120.000 3.000
213 C42 C41 H41 120.000 3.000
213 C42 C41 C40 120.000 3.000
213 H41 C41 C40 120.000 3.000
213 N31 C43 C44 132.000 3.000
213 N31 C43 C42 108.000 3.000
213 C44 C43 C42 120.000 3.000
213 C43 C44 H44 120.000 3.000
213 C43 C44 C45 120.000 3.000
213 H44 C44 C45 120.000 3.000
213 C44 C45 H45 120.000 3.000
213 C44 C45 C40 120.000 3.000
213 H45 C45 C40 120.000 3.000
213 C45 C40 H40 120.000 3.000
213 C45 C40 C41 120.000 3.000
213 H40 C40 C41 120.000 3.000
213 C30 C35 H351 109.470 3.000
213 C30 C35 H352 109.470 3.000
213 C30 C35 C11 109.470 3.000
213 H351 C35 H352 107.900 3.000
213 H351 C35 C11 109.470 3.000
213 H352 C35 C11 109.470 3.000
213 C35 C11 C12 120.000 3.000
213 C35 C11 C10 120.000 3.000
213 C12 C11 C10 120.000 3.000
213 C11 C12 H12 120.000 3.000
213 C11 C12 C13 120.000 3.000
213 H12 C12 C13 120.000 3.000
213 C12 C13 H13 120.000 3.000
213 C12 C13 C14 120.000 3.000
213 H13 C13 C14 120.000 3.000
213 C13 C14 C15 120.000 3.000
213 C13 C14 C52 120.000 3.000
213 C15 C14 C52 120.000 3.000
213 C14 C15 H15 120.000 3.000
213 C14 C15 C10 120.000 3.000
213 H15 C15 C10 120.000 3.000
213 C15 C10 H10 120.000 3.000
213 C15 C10 C11 120.000 3.000
213 H10 C10 C11 120.000 3.000
213 C14 C52 F53 109.470 3.000
213 C14 C52 F54 109.470 3.000
213 C14 C52 P55 109.500 3.000
213 F53 C52 F54 109.470 3.000
213 F53 C52 P55 109.500 3.000
213 F54 C52 P55 109.500 3.000
213 C52 P55 O57 109.500 3.000
213 C52 P55 O58 109.500 3.000
213 C52 P55 O56 109.500 3.000
213 O57 P55 O58 109.500 3.000
213 O57 P55 O56 109.500 3.000
213 O58 P55 O56 109.500 3.000
213 P55 O58 H58 120.000 3.000
213 P55 O56 H56 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
213 var_1 O72 P71 O73 H73 60.005 20.000 1
213 var_2 O72 P71 O74 H74 -179.965 20.000 1
213 var_3 O72 P71 C63 C64 114.952 20.000 1
213 CONST_1 P71 C63 C62 C61 180.000 0.000 0
213 CONST_2 P71 C63 C64 C65 180.000 0.000 0
213 CONST_3 C63 C64 C65 C66 0.000 0.000 0
213 CONST_4 C64 C65 C66 C61 0.000 0.000 0
213 CONST_5 C65 C66 C61 C24 180.000 0.000 0
213 CONST_6 C66 C61 C62 C63 0.000 0.000 0
213 CONST_7 C66 C61 C24 C23 180.000 0.000 0
213 CONST_8 C61 C24 C25 C20 180.000 0.000 0
213 CONST_9 C24 C25 C20 C21 0.000 0.000 0
213 CONST_10 C25 C20 C21 C22 0.000 0.000 0
213 CONST_11 C61 C24 C23 C22 180.000 0.000 0
213 CONST_12 C24 C23 C22 C21 0.000 0.000 0
213 CONST_13 C23 C22 C21 C32 180.000 0.000 0
213 var_4 C22 C21 C32 C30 -85.046 20.000 2
213 var_5 C21 C32 C30 C35 64.525 20.000 1
213 var_6 C32 C30 C4 C5 126.381 20.000 1
213 CONST_14 C30 C4 C3 C2 180.000 0.000 0
213 CONST_15 C4 C3 C2 C1 0.000 0.000 0
213 CONST_16 C30 C4 C5 C6 180.000 0.000 0
213 CONST_17 C4 C5 C6 C1 0.000 0.000 0
213 CONST_18 C5 C6 C1 C2 0.000 0.000 0
213 CONST_19 C6 C1 C2 C3 0.000 0.000 0
213 var_7 C32 C30 N31 C43 -56.801 20.000 1
213 CONST_20 C30 N31 N47 N46 180.000 0.000 0
213 CONST_21 N31 N47 N46 C42 0.000 0.000 0
213 CONST_22 N47 N46 C42 C41 180.000 0.000 0
213 CONST_23 N46 C42 C43 N31 0.000 0.000 0
213 CONST_24 N46 C42 C41 C40 180.000 0.000 0
213 CONST_25 C30 N31 C43 C44 0.000 0.000 0
213 CONST_26 N31 C43 C44 C45 180.000 0.000 0
213 CONST_27 C43 C44 C45 C40 0.000 0.000 0
213 CONST_28 C44 C45 C40 C41 0.000 0.000 0
213 CONST_29 C45 C40 C41 C42 0.000 0.000 0
213 var_8 C32 C30 C35 C11 174.171 20.000 1
213 var_9 C30 C35 C11 C12 -82.454 20.000 2
213 CONST_30 C35 C11 C12 C13 180.000 0.000 0
213 CONST_31 C11 C12 C13 C14 0.000 0.000 0
213 CONST_32 C12 C13 C14 C52 180.000 0.000 0
213 CONST_33 C13 C14 C15 C10 0.000 0.000 0
213 CONST_34 C14 C15 C10 C11 0.000 0.000 0
213 CONST_35 C15 C10 C11 C35 180.000 0.000 0
213 var_10 C13 C14 C52 P55 -84.981 20.000 1
213 var_11 C14 C52 P55 O56 -55.078 20.000 1
213 var_12 C52 P55 O58 H58 -179.988 20.000 1
213 var_13 C52 P55 O56 H56 59.956 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
213 chir_01 C30 C4 N31 C32 negativ
213 chir_02 C52 C14 F53 F54 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
213 plan-1 C1 0.020
213 plan-1 C2 0.020
213 plan-1 C6 0.020
213 plan-1 H1 0.020
213 plan-1 C3 0.020
213 plan-1 C4 0.020
213 plan-1 C5 0.020
213 plan-1 H2 0.020
213 plan-1 H3 0.020
213 plan-1 C30 0.020
213 plan-1 H5 0.020
213 plan-1 H6 0.020
213 plan-2 C10 0.020
213 plan-2 C11 0.020
213 plan-2 C15 0.020
213 plan-2 H10 0.020
213 plan-2 C12 0.020
213 plan-2 C13 0.020
213 plan-2 C14 0.020
213 plan-2 C35 0.020
213 plan-2 H12 0.020
213 plan-2 H13 0.020
213 plan-2 C52 0.020
213 plan-2 H15 0.020
213 plan-3 C20 0.020
213 plan-3 C21 0.020
213 plan-3 C25 0.020
213 plan-3 H20 0.020
213 plan-3 C22 0.020
213 plan-3 C23 0.020
213 plan-3 C24 0.020
213 plan-3 C32 0.020
213 plan-3 H22 0.020
213 plan-3 H23 0.020
213 plan-3 C61 0.020
213 plan-3 H25 0.020
213 plan-4 N31 0.020
213 plan-4 C30 0.020
213 plan-4 C43 0.020
213 plan-4 N47 0.020
213 plan-4 N46 0.020
213 plan-4 C42 0.020
213 plan-4 C44 0.020
213 plan-4 C45 0.020
213 plan-4 H44 0.020
213 plan-4 C40 0.020
213 plan-4 H45 0.020
213 plan-4 C41 0.020
213 plan-4 H40 0.020
213 plan-4 H41 0.020
213 plan-5 C61 0.020
213 plan-5 C24 0.020
213 plan-5 C62 0.020
213 plan-5 C66 0.020
213 plan-5 C63 0.020
213 plan-5 C64 0.020
213 plan-5 C65 0.020
213 plan-5 H62 0.020
213 plan-5 P71 0.020
213 plan-5 H64 0.020
213 plan-5 H65 0.020
213 plan-5 H66 0.020
# ------------------------------------------------------
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