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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581
|
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
343 343 '"(2S)-(3-{[AMINO(IMINO)METHYL]AMINO}' non-polymer 80 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_343
#
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
343 O13 O OC -0.500 0.000 0.000 0.000
343 C2 C C 0.000 -1.078 0.307 -0.556
343 O14 O OC -0.500 -1.103 1.219 -1.412
343 C1 C CH1 0.000 -2.347 -0.422 -0.194
343 H1 H H 0.000 -2.553 -0.288 0.877
343 C3 C CR6 0.000 -2.187 -1.890 -0.496
343 C4 C CR16 0.000 -2.333 -2.348 -1.793
343 H4 H H 0.000 -2.562 -1.651 -2.590
343 C5 C CR16 0.000 -2.187 -3.694 -2.074
343 H5 H H 0.000 -2.303 -4.050 -3.091
343 C6 C CR16 0.000 -1.894 -4.585 -1.060
343 H6 H H 0.000 -1.776 -5.639 -1.282
343 C7 C CR6 0.000 -1.751 -4.128 0.243
343 N9 N NH1 0.000 -1.459 -5.029 1.273
343 HN9 H H 0.000 -1.886 -4.913 2.181
343 C10 C C 0.000 -0.589 -6.072 1.049
343 N11 N NH2 0.000 0.083 -6.162 -0.148
343 H112 H H 0.000 0.729 -6.929 -0.327
343 H111 H H 0.000 -0.054 -5.465 -0.877
343 N12 N N 0.000 -0.401 -6.974 1.971
343 HN12 H H 0.000 -0.864 -6.923 2.812
343 C8 C CR16 0.000 -1.898 -2.776 0.522
343 H8 H H 0.000 -1.787 -2.417 1.538
343 O23 O O2 0.000 -3.433 0.106 -0.958
343 P24 P P 0.000 -4.732 0.779 -0.285
343 O25 O O 0.000 -5.338 -0.170 0.676
343 O26 O OH1 0.000 -4.300 2.123 0.489
343 HO26 H H 0.000 -3.886 2.849 0.002
343 C27 C CH1 0.000 -5.945 1.188 -1.582
343 H27 H H 0.000 -6.171 0.287 -2.170
343 C28 C CH1 0.000 -5.365 2.265 -2.502
343 H28 H H 0.000 -5.131 3.162 -1.913
343 C29 C CH3 0.000 -6.389 2.617 -3.583
343 H293 H H 0.000 -5.989 3.362 -4.221
343 H292 H H 0.000 -6.615 1.752 -4.152
343 H291 H H 0.000 -7.274 2.980 -3.128
343 C30 C CH3 0.000 -4.088 1.740 -3.160
343 H303 H H 0.000 -3.734 2.449 -3.863
343 H302 H H 0.000 -3.348 1.579 -2.419
343 H301 H H 0.000 -4.294 0.826 -3.655
343 N31 N NH1 0.000 -7.175 1.686 -0.961
343 HN31 H H 0.000 -7.204 2.619 -0.577
343 C32 C C 0.000 -8.268 0.900 -0.903
343 O33 O O 0.000 -8.233 -0.222 -1.365
343 C34 C CH1 0.000 -9.533 1.412 -0.265
343 H34 H H 0.000 -9.878 2.307 -0.802
343 C35 C CH2 0.000 -9.257 1.770 1.197
343 H351 H H 0.000 -8.425 2.475 1.248
343 H352 H H 0.000 -8.999 0.864 1.750
343 C36 C CR6 0.000 -10.487 2.396 1.801
343 C39 C CR16 0.000 -10.662 3.767 1.745
343 H39 H H 0.000 -9.913 4.389 1.271
343 C40 C CR16 0.000 -11.791 4.344 2.293
343 H40 H H 0.000 -11.932 5.416 2.242
343 C41 C CR6 0.000 -12.745 3.547 2.910
343 O42 O OH1 0.000 -13.854 4.112 3.455
343 HO42 H H 0.000 -13.679 4.338 4.379
343 C38 C CR16 0.000 -12.565 2.173 2.970
343 H38 H H 0.000 -13.309 1.549 3.450
343 C37 C CR16 0.000 -11.436 1.600 2.416
343 H37 H H 0.000 -11.294 0.528 2.462
343 N43 N NH1 0.000 -10.566 0.376 -0.328
343 HN43 H H 0.000 -10.302 -0.597 -0.391
343 C44 C C 0.000 -11.869 0.720 -0.301
343 O45 O O 0.000 -12.186 1.891 -0.225
343 O46 O O2 0.000 -12.818 -0.232 -0.358
343 C47 C CH2 0.000 -14.201 0.212 -0.325
343 H471 H H 0.000 -14.392 0.871 -1.175
343 H472 H H 0.000 -14.386 0.756 0.604
343 C48 C CR6 0.000 -15.115 -0.983 -0.399
343 C49 C CR16 0.000 -15.529 -1.608 0.763
343 H49 H H 0.000 -15.197 -1.239 1.725
343 C53 C CR16 0.000 -15.539 -1.455 -1.627
343 H53 H H 0.000 -15.215 -0.965 -2.537
343 C52 C CR16 0.000 -16.378 -2.552 -1.693
343 H52 H H 0.000 -16.711 -2.921 -2.655
343 C51 C CR16 0.000 -16.792 -3.177 -0.532
343 H51 H H 0.000 -17.448 -4.037 -0.585
343 C50 C CR16 0.000 -16.369 -2.705 0.696
343 H50 H H 0.000 -16.695 -3.193 1.605
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
343 O13 n/a C2 START
343 C2 O13 C1 .
343 O14 C2 . .
343 C1 C2 O23 .
343 H1 C1 . .
343 C3 C1 C4 .
343 C4 C3 C5 .
343 H4 C4 . .
343 C5 C4 C6 .
343 H5 C5 . .
343 C6 C5 C7 .
343 H6 C6 . .
343 C7 C6 C8 .
343 N9 C7 C10 .
343 HN9 N9 . .
343 C10 N9 N12 .
343 N11 C10 H111 .
343 H112 N11 . .
343 H111 N11 . .
343 N12 C10 HN12 .
343 HN12 N12 . .
343 C8 C7 H8 .
343 H8 C8 . .
343 O23 C1 P24 .
343 P24 O23 C27 .
343 O25 P24 . .
343 O26 P24 HO26 .
343 HO26 O26 . .
343 C27 P24 N31 .
343 H27 C27 . .
343 C28 C27 C30 .
343 H28 C28 . .
343 C29 C28 H291 .
343 H293 C29 . .
343 H292 C29 . .
343 H291 C29 . .
343 C30 C28 H301 .
343 H303 C30 . .
343 H302 C30 . .
343 H301 C30 . .
343 N31 C27 C32 .
343 HN31 N31 . .
343 C32 N31 C34 .
343 O33 C32 . .
343 C34 C32 N43 .
343 H34 C34 . .
343 C35 C34 C36 .
343 H351 C35 . .
343 H352 C35 . .
343 C36 C35 C39 .
343 C39 C36 C40 .
343 H39 C39 . .
343 C40 C39 C41 .
343 H40 C40 . .
343 C41 C40 C38 .
343 O42 C41 HO42 .
343 HO42 O42 . .
343 C38 C41 C37 .
343 H38 C38 . .
343 C37 C38 H37 .
343 H37 C37 . .
343 N43 C34 C44 .
343 HN43 N43 . .
343 C44 N43 O46 .
343 O45 C44 . .
343 O46 C44 C47 .
343 C47 O46 C48 .
343 H471 C47 . .
343 H472 C47 . .
343 C48 C47 C53 .
343 C49 C48 H49 .
343 H49 C49 . .
343 C53 C48 C52 .
343 H53 C53 . .
343 C52 C53 C51 .
343 H52 C52 . .
343 C51 C52 C50 .
343 H51 C51 . .
343 C50 C51 H50 .
343 H50 C50 . END
343 C49 C50 . ADD
343 C36 C37 . ADD
343 C3 C8 . 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
343 C49 C50 double 1.390 0.020
343 C49 C48 single 1.390 0.020
343 H49 C49 single 1.083 0.020
343 C50 C51 single 1.390 0.020
343 H50 C50 single 1.083 0.020
343 C51 C52 double 1.390 0.020
343 H51 C51 single 1.083 0.020
343 C52 C53 single 1.390 0.020
343 H52 C52 single 1.083 0.020
343 C53 C48 double 1.390 0.020
343 H53 C53 single 1.083 0.020
343 C48 C47 single 1.511 0.020
343 C47 O46 single 1.426 0.020
343 H471 C47 single 1.092 0.020
343 H472 C47 single 1.092 0.020
343 O46 C44 single 1.454 0.020
343 C44 N43 single 1.330 0.020
343 O45 C44 double 1.220 0.020
343 N43 C34 single 1.450 0.020
343 HN43 N43 single 1.010 0.020
343 C34 C32 single 1.500 0.020
343 C35 C34 single 1.524 0.020
343 H34 C34 single 1.099 0.020
343 C36 C35 single 1.511 0.020
343 H351 C35 single 1.092 0.020
343 H352 C35 single 1.092 0.020
343 C36 C37 double 1.390 0.020
343 C39 C36 single 1.390 0.020
343 C37 C38 single 1.390 0.020
343 H37 C37 single 1.083 0.020
343 C38 C41 double 1.390 0.020
343 H38 C38 single 1.083 0.020
343 C41 C40 single 1.390 0.020
343 O42 C41 single 1.362 0.020
343 HO42 O42 single 0.967 0.020
343 C40 C39 double 1.390 0.020
343 H40 C40 single 1.083 0.020
343 H39 C39 single 1.083 0.020
343 C32 N31 single 1.330 0.020
343 O33 C32 double 1.220 0.020
343 N31 C27 single 1.450 0.020
343 HN31 N31 single 1.010 0.020
343 C28 C27 single 1.524 0.020
343 C27 P24 single 1.815 0.020
343 H27 C27 single 1.099 0.020
343 C30 C28 single 1.524 0.020
343 C29 C28 single 1.524 0.020
343 H28 C28 single 1.099 0.020
343 H301 C30 single 1.059 0.020
343 H302 C30 single 1.059 0.020
343 H303 C30 single 1.059 0.020
343 H291 C29 single 1.059 0.020
343 H292 C29 single 1.059 0.020
343 H293 C29 single 1.059 0.020
343 O25 P24 double 1.480 0.020
343 P24 O23 single 1.610 0.020
343 O26 P24 single 1.610 0.020
343 HO26 O26 single 0.967 0.020
343 O23 C1 single 1.426 0.020
343 C3 C1 single 1.480 0.020
343 C1 C2 single 1.500 0.020
343 H1 C1 single 1.099 0.020
343 O14 C2 deloc 1.250 0.020
343 C2 O13 deloc 1.250 0.020
343 C4 C3 double 1.390 0.020
343 C3 C8 single 1.390 0.020
343 C8 C7 double 1.390 0.020
343 H8 C8 single 1.083 0.020
343 C5 C4 single 1.390 0.020
343 H4 C4 single 1.083 0.020
343 C6 C5 double 1.390 0.020
343 H5 C5 single 1.083 0.020
343 C7 C6 single 1.390 0.020
343 H6 C6 single 1.083 0.020
343 N9 C7 single 1.350 0.020
343 C10 N9 single 1.330 0.020
343 HN9 N9 single 1.010 0.020
343 N11 C10 single 1.332 0.020
343 N12 C10 double 1.260 0.020
343 HN12 N12 single 0.954 0.020
343 H111 N11 single 1.010 0.020
343 H112 N11 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
343 O13 C2 O14 123.000 3.000
343 O13 C2 C1 118.500 3.000
343 O14 C2 C1 118.500 3.000
343 C2 C1 H1 108.810 3.000
343 C2 C1 C3 109.500 3.000
343 C2 C1 O23 109.470 3.000
343 H1 C1 C3 109.470 3.000
343 H1 C1 O23 109.470 3.000
343 C3 C1 O23 109.470 3.000
343 C1 C3 C4 120.000 3.000
343 C1 C3 C8 120.000 3.000
343 C4 C3 C8 120.000 3.000
343 C3 C4 H4 120.000 3.000
343 C3 C4 C5 120.000 3.000
343 H4 C4 C5 120.000 3.000
343 C4 C5 H5 120.000 3.000
343 C4 C5 C6 120.000 3.000
343 H5 C5 C6 120.000 3.000
343 C5 C6 H6 120.000 3.000
343 C5 C6 C7 120.000 3.000
343 H6 C6 C7 120.000 3.000
343 C6 C7 N9 120.000 3.000
343 C6 C7 C8 120.000 3.000
343 N9 C7 C8 120.000 3.000
343 C7 N9 HN9 120.000 3.000
343 C7 N9 C10 120.000 3.000
343 HN9 N9 C10 120.000 3.000
343 N9 C10 N11 120.000 3.000
343 N9 C10 N12 120.000 3.000
343 N11 C10 N12 120.000 3.000
343 C10 N11 H112 120.000 3.000
343 C10 N11 H111 120.000 3.000
343 H112 N11 H111 120.000 3.000
343 C10 N12 HN12 120.000 3.000
343 C7 C8 H8 120.000 3.000
343 C7 C8 C3 120.000 3.000
343 H8 C8 C3 120.000 3.000
343 C1 O23 P24 120.500 3.000
343 O23 P24 O25 109.500 3.000
343 O23 P24 O26 109.500 3.000
343 O23 P24 C27 109.500 3.000
343 O25 P24 O26 109.500 3.000
343 O25 P24 C27 109.500 3.000
343 O26 P24 C27 109.500 3.000
343 P24 O26 HO26 120.000 3.000
343 P24 C27 H27 109.500 3.000
343 P24 C27 C28 109.500 3.000
343 P24 C27 N31 109.500 3.000
343 H27 C27 C28 108.340 3.000
343 H27 C27 N31 108.550 3.000
343 C28 C27 N31 110.000 3.000
343 C27 C28 H28 108.340 3.000
343 C27 C28 C29 111.000 3.000
343 C27 C28 C30 111.000 3.000
343 H28 C28 C29 108.340 3.000
343 H28 C28 C30 108.340 3.000
343 C29 C28 C30 111.000 3.000
343 C28 C29 H293 109.470 3.000
343 C28 C29 H292 109.470 3.000
343 C28 C29 H291 109.470 3.000
343 H293 C29 H292 109.470 3.000
343 H293 C29 H291 109.470 3.000
343 H292 C29 H291 109.470 3.000
343 C28 C30 H303 109.470 3.000
343 C28 C30 H302 109.470 3.000
343 C28 C30 H301 109.470 3.000
343 H303 C30 H302 109.470 3.000
343 H303 C30 H301 109.470 3.000
343 H302 C30 H301 109.470 3.000
343 C27 N31 HN31 118.500 3.000
343 C27 N31 C32 121.500 3.000
343 HN31 N31 C32 120.000 3.000
343 N31 C32 O33 123.000 3.000
343 N31 C32 C34 116.500 3.000
343 O33 C32 C34 120.500 3.000
343 C32 C34 H34 108.810 3.000
343 C32 C34 C35 109.470 3.000
343 C32 C34 N43 111.600 3.000
343 H34 C34 C35 108.340 3.000
343 H34 C34 N43 108.550 3.000
343 C35 C34 N43 110.000 3.000
343 C34 C35 H351 109.470 3.000
343 C34 C35 H352 109.470 3.000
343 C34 C35 C36 109.470 3.000
343 H351 C35 H352 107.900 3.000
343 H351 C35 C36 109.470 3.000
343 H352 C35 C36 109.470 3.000
343 C35 C36 C39 120.000 3.000
343 C35 C36 C37 120.000 3.000
343 C39 C36 C37 120.000 3.000
343 C36 C39 H39 120.000 3.000
343 C36 C39 C40 120.000 3.000
343 H39 C39 C40 120.000 3.000
343 C39 C40 H40 120.000 3.000
343 C39 C40 C41 120.000 3.000
343 H40 C40 C41 120.000 3.000
343 C40 C41 O42 120.000 3.000
343 C40 C41 C38 120.000 3.000
343 O42 C41 C38 120.000 3.000
343 C41 O42 HO42 109.470 3.000
343 C41 C38 H38 120.000 3.000
343 C41 C38 C37 120.000 3.000
343 H38 C38 C37 120.000 3.000
343 C38 C37 H37 120.000 3.000
343 C38 C37 C36 120.000 3.000
343 H37 C37 C36 120.000 3.000
343 C34 N43 HN43 118.500 3.000
343 C34 N43 C44 121.500 3.000
343 HN43 N43 C44 120.000 3.000
343 N43 C44 O45 123.000 3.000
343 N43 C44 O46 118.000 3.000
343 O45 C44 O46 119.000 3.000
343 C44 O46 C47 120.000 3.000
343 O46 C47 H471 109.470 3.000
343 O46 C47 H472 109.470 3.000
343 O46 C47 C48 109.470 3.000
343 H471 C47 H472 107.900 3.000
343 H471 C47 C48 109.470 3.000
343 H472 C47 C48 109.470 3.000
343 C47 C48 C49 120.000 3.000
343 C47 C48 C53 120.000 3.000
343 C49 C48 C53 120.000 3.000
343 C48 C49 H49 120.000 3.000
343 C48 C49 C50 120.000 3.000
343 H49 C49 C50 120.000 3.000
343 C48 C53 H53 120.000 3.000
343 C48 C53 C52 120.000 3.000
343 H53 C53 C52 120.000 3.000
343 C53 C52 H52 120.000 3.000
343 C53 C52 C51 120.000 3.000
343 H52 C52 C51 120.000 3.000
343 C52 C51 H51 120.000 3.000
343 C52 C51 C50 120.000 3.000
343 H51 C51 C50 120.000 3.000
343 C51 C50 H50 120.000 3.000
343 C51 C50 C49 120.000 3.000
343 H50 C50 C49 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
343 var_1 O13 C2 C1 O23 -179.981 20.000 3
343 var_2 C2 C1 C3 C4 -79.960 20.000 1
343 CONST_1 C1 C3 C8 C7 180.000 0.000 0
343 CONST_2 C1 C3 C4 C5 180.000 0.000 0
343 CONST_3 C3 C4 C5 C6 0.000 0.000 0
343 CONST_4 C4 C5 C6 C7 0.000 0.000 0
343 CONST_5 C5 C6 C7 C8 0.000 0.000 0
343 var_3 C6 C7 N9 C10 38.434 20.000 1
343 CONST_6 C7 N9 C10 N12 180.000 0.000 0
343 CONST_7 N9 C10 N11 H111 0.000 0.000 0
343 CONST_8 N9 C10 N12 HN12 0.000 0.000 0
343 CONST_9 C6 C7 C8 C3 0.000 0.000 0
343 var_4 C2 C1 O23 P24 -120.044 20.000 1
343 var_5 C1 O23 P24 C27 -174.979 20.000 1
343 var_6 O23 P24 O26 HO26 59.918 20.000 1
343 var_7 O23 P24 C27 N31 174.877 20.000 1
343 var_8 P24 C27 C28 C30 60.493 20.000 3
343 var_9 C27 C28 C29 H291 59.985 20.000 3
343 var_10 C27 C28 C30 H301 54.846 20.000 3
343 var_11 P24 C27 N31 C32 -105.014 20.000 3
343 CONST_10 C27 N31 C32 C34 180.000 0.000 0
343 var_12 N31 C32 C34 N43 -179.997 20.000 3
343 var_13 C32 C34 C35 C36 174.995 20.000 3
343 var_14 C34 C35 C36 C39 -90.264 20.000 2
343 CONST_11 C35 C36 C37 C38 180.000 0.000 0
343 CONST_12 C35 C36 C39 C40 180.000 0.000 0
343 CONST_13 C36 C39 C40 C41 0.000 0.000 0
343 CONST_14 C39 C40 C41 C38 0.000 0.000 0
343 var_15 C40 C41 O42 HO42 -89.963 20.000 1
343 CONST_15 C40 C41 C38 C37 0.000 0.000 0
343 CONST_16 C41 C38 C37 C36 0.000 0.000 0
343 var_16 C32 C34 N43 C44 -155.027 20.000 3
343 CONST_17 C34 N43 C44 O46 180.000 0.000 0
343 var_17 N43 C44 O46 C47 -179.983 20.000 1
343 var_18 C44 O46 C47 C48 179.954 20.000 1
343 var_19 O46 C47 C48 C53 -90.064 20.000 2
343 CONST_18 C47 C48 C49 C50 180.000 0.000 0
343 CONST_19 C48 C49 C50 C51 0.000 0.000 0
343 CONST_20 C47 C48 C53 C52 180.000 0.000 0
343 CONST_21 C48 C53 C52 C51 0.000 0.000 0
343 CONST_22 C53 C52 C51 C50 0.000 0.000 0
343 CONST_23 C52 C51 C50 C49 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
343 chir_01 C34 N43 C35 C32 negativ
343 chir_02 C27 N31 C28 P24 negativ
343 chir_03 C28 C27 C30 C29 negativ
343 chir_04 C1 O23 C2 C3 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
343 plan-1 C49 0.020
343 plan-1 C50 0.020
343 plan-1 C48 0.020
343 plan-1 H49 0.020
343 plan-1 C51 0.020
343 plan-1 C52 0.020
343 plan-1 C53 0.020
343 plan-1 H50 0.020
343 plan-1 H51 0.020
343 plan-1 H52 0.020
343 plan-1 H53 0.020
343 plan-1 C47 0.020
343 plan-2 C44 0.020
343 plan-2 O46 0.020
343 plan-2 O45 0.020
343 plan-2 N43 0.020
343 plan-2 HN43 0.020
343 plan-3 N43 0.020
343 plan-3 C44 0.020
343 plan-3 C34 0.020
343 plan-3 HN43 0.020
343 plan-4 C36 0.020
343 plan-4 C35 0.020
343 plan-4 C37 0.020
343 plan-4 C39 0.020
343 plan-4 C38 0.020
343 plan-4 C41 0.020
343 plan-4 C40 0.020
343 plan-4 H37 0.020
343 plan-4 H38 0.020
343 plan-4 O42 0.020
343 plan-4 H40 0.020
343 plan-4 H39 0.020
343 plan-5 C32 0.020
343 plan-5 C34 0.020
343 plan-5 O33 0.020
343 plan-5 N31 0.020
343 plan-5 HN31 0.020
343 plan-6 N31 0.020
343 plan-6 C32 0.020
343 plan-6 C27 0.020
343 plan-6 HN31 0.020
343 plan-7 C2 0.020
343 plan-7 C1 0.020
343 plan-7 O14 0.020
343 plan-7 O13 0.020
343 plan-8 C3 0.020
343 plan-8 C1 0.020
343 plan-8 C8 0.020
343 plan-8 C4 0.020
343 plan-8 C5 0.020
343 plan-8 C6 0.020
343 plan-8 C7 0.020
343 plan-8 H8 0.020
343 plan-8 H4 0.020
343 plan-8 H5 0.020
343 plan-8 H6 0.020
343 plan-8 N9 0.020
343 plan-8 HN9 0.020
343 plan-9 N9 0.020
343 plan-9 C7 0.020
343 plan-9 C10 0.020
343 plan-9 HN9 0.020
343 plan-10 C10 0.020
343 plan-10 N9 0.020
343 plan-10 N12 0.020
343 plan-10 N11 0.020
343 plan-10 HN12 0.020
343 plan-10 HN9 0.020
343 plan-10 H112 0.020
343 plan-10 H111 0.020
343 plan-11 N11 0.020
343 plan-11 C10 0.020
343 plan-11 H111 0.020
343 plan-11 H112 0.020
# ------------------------------------------------------
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