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
|
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
LRU LRU '. ' non-polymer 71 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LRU
#
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
LRU HE21 H H 0.000 0.217 0.931 0.427
LRU NE2 N NH1 0.000 -0.656 0.458 0.616
LRU CD2 C CH2 0.000 -0.969 -0.507 1.703
LRU HD22 H H 0.000 -0.319 -0.381 2.571
LRU HD21 H H 0.000 -0.926 -1.544 1.364
LRU CE1 C CH2 0.000 -1.939 0.558 -0.126
LRU HE11 H H 0.000 -2.075 -0.287 -0.805
LRU HE12 H H 0.000 -2.003 1.491 -0.690
LRU ND1 N NT 0.000 -2.993 0.534 0.911
LRU CG C CH2 0.000 -2.421 -0.151 2.090
LRU HG2 H H 0.000 -2.971 -1.065 2.324
LRU HG1 H H 0.000 -2.416 0.503 2.965
LRU RU RU RU 2.000 -4.538 -0.708 0.179
LRU N37 N NT 0.000 -5.239 0.725 -1.219
LRU C36 C CH2 0.000 -4.582 2.005 -1.063
LRU H361 H H 0.000 -3.514 1.896 -1.263
LRU H362 H H 0.000 -4.725 2.368 -0.043
LRU C35 C CH2 0.000 -5.191 3.006 -2.053
LRU H351 H H 0.000 -4.965 2.677 -3.069
LRU H352 H H 0.000 -4.743 3.987 -1.882
LRU C34 C CH2 0.000 -6.709 3.097 -1.869
LRU H341 H H 0.000 -7.132 3.761 -2.626
LRU H342 H H 0.000 -6.936 3.488 -0.875
LRU C33 C CH2 0.000 -7.313 1.697 -2.020
LRU H33B H H 0.000 -7.083 1.266 -2.996
LRU H33A H H 0.000 -8.396 1.713 -1.877
LRU C32 C CH1 0.000 -6.664 0.853 -0.921
LRU H332 H H 0.000 -6.762 1.401 0.026
LRU C31 C CH1 0.000 -7.242 -0.570 -0.706
LRU H331 H H 0.000 -7.565 -0.641 0.342
LRU C30 C CH2 0.000 -8.435 -0.951 -1.583
LRU H301 H H 0.000 -8.132 -1.081 -2.624
LRU H302 H H 0.000 -9.223 -0.198 -1.526
LRU C29 C CH2 0.000 -8.957 -2.283 -1.030
LRU H291 H H 0.000 -9.811 -2.624 -1.618
LRU H292 H H 0.000 -9.258 -2.164 0.012
LRU C28 C CH2 0.000 -7.828 -3.315 -1.122
LRU H281 H H 0.000 -7.584 -3.479 -2.174
LRU H282 H H 0.000 -8.168 -4.252 -0.677
LRU C27 C CH2 0.000 -6.580 -2.817 -0.379
LRU H272 H H 0.000 -5.778 -3.547 -0.503
LRU H271 H H 0.000 -6.817 -2.716 0.683
LRU N26 N NT 0.000 -6.157 -1.541 -0.902
LRU N13 N NT 0.000 -4.128 -2.238 1.565
LRU C12 C CH2 0.000 -4.329 -3.578 1.060
LRU H121 H H 0.000 -3.707 -3.734 0.176
LRU H122 H H 0.000 -5.379 -3.716 0.793
LRU C11 C CH2 0.000 -3.936 -4.595 2.153
LRU H111 H H 0.000 -2.877 -4.475 2.388
LRU H112 H H 0.000 -4.112 -5.606 1.779
LRU C10 C CH2 0.000 -4.773 -4.363 3.419
LRU H101 H H 0.000 -4.470 -5.051 4.211
LRU H102 H H 0.000 -5.836 -4.497 3.207
LRU C9 C CH2 0.000 -4.518 -2.916 3.869
LRU H92 H H 0.000 -3.456 -2.714 4.026
LRU H91 H H 0.000 -5.073 -2.661 4.774
LRU C8 C CH1 0.000 -5.034 -2.070 2.693
LRU H88 H H 0.000 -5.994 -2.511 2.390
LRU C7 C CH1 0.000 -5.296 -0.595 2.949
LRU H77 H H 0.000 -4.327 -0.111 3.132
LRU N2 N NT 0.000 -5.840 -0.041 1.703
LRU C6 C C1 0.000 -6.211 -0.225 4.085
LRU H61 H H 0.000 -6.296 -0.882 4.934
LRU C5 C C1 0.000 -6.904 0.882 4.058
LRU H51 H H 0.000 -7.551 1.127 4.884
LRU C4 C CH2 0.000 -6.808 1.819 2.883
LRU H41 H H 0.000 -6.624 2.831 3.251
LRU H42 H H 0.000 -7.753 1.799 2.336
LRU C3 C CH2 0.000 -5.664 1.397 1.947
LRU H32 H H 0.000 -4.692 1.572 2.413
LRU H31 H H 0.000 -5.714 1.937 0.999
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
LRU HE21 n/a NE2 START
LRU NE2 HE21 CE1 .
LRU CD2 NE2 HD21 .
LRU HD22 CD2 . .
LRU HD21 CD2 . .
LRU CE1 NE2 ND1 .
LRU HE11 CE1 . .
LRU HE12 CE1 . .
LRU ND1 CE1 RU .
LRU CG ND1 HG1 .
LRU HG2 CG . .
LRU HG1 CG . .
LRU RU ND1 N13 .
LRU N37 RU C32 .
LRU C36 N37 C35 .
LRU H361 C36 . .
LRU H362 C36 . .
LRU C35 C36 C34 .
LRU H351 C35 . .
LRU H352 C35 . .
LRU C34 C35 C33 .
LRU H341 C34 . .
LRU H342 C34 . .
LRU C33 C34 H33A .
LRU H33B C33 . .
LRU H33A C33 . .
LRU C32 N37 C31 .
LRU H332 C32 . .
LRU C31 C32 N26 .
LRU H331 C31 . .
LRU C30 C31 C29 .
LRU H301 C30 . .
LRU H302 C30 . .
LRU C29 C30 C28 .
LRU H291 C29 . .
LRU H292 C29 . .
LRU C28 C29 C27 .
LRU H281 C28 . .
LRU H282 C28 . .
LRU C27 C28 H271 .
LRU H272 C27 . .
LRU H271 C27 . .
LRU N26 C31 . .
LRU N13 RU C8 .
LRU C12 N13 C11 .
LRU H121 C12 . .
LRU H122 C12 . .
LRU C11 C12 C10 .
LRU H111 C11 . .
LRU H112 C11 . .
LRU C10 C11 C9 .
LRU H101 C10 . .
LRU H102 C10 . .
LRU C9 C10 H91 .
LRU H92 C9 . .
LRU H91 C9 . .
LRU C8 N13 C7 .
LRU H88 C8 . .
LRU C7 C8 C6 .
LRU H77 C7 . .
LRU N2 C7 . .
LRU C6 C7 C5 .
LRU H61 C6 . .
LRU C5 C6 C4 .
LRU H51 C5 . .
LRU C4 C5 C3 .
LRU H41 C4 . .
LRU H42 C4 . .
LRU C3 C4 H31 .
LRU H32 C3 . .
LRU H31 C3 . END
LRU RU N2 . ADD
LRU RU N26 . ADD
LRU N2 C3 . ADD
LRU C8 C9 . ADD
LRU N26 C27 . ADD
LRU C32 C33 . ADD
LRU CG CD2 . 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
LRU RU N2 single 2.113 0.020
LRU N13 RU single 2.105 0.020
LRU RU N26 single 2.118 0.020
LRU N37 RU single 2.121 0.020
LRU RU ND1 single 2.113 0.020
LRU N2 C3 single 1.469 0.020
LRU N2 C7 single 1.469 0.020
LRU C3 C4 single 1.524 0.020
LRU H31 C3 single 1.092 0.020
LRU H32 C3 single 1.092 0.020
LRU C4 C5 single 1.510 0.020
LRU H41 C4 single 1.092 0.020
LRU H42 C4 single 1.092 0.020
LRU C5 C6 double 1.330 0.020
LRU H51 C5 single 1.077 0.020
LRU C6 C7 single 1.510 0.020
LRU H61 C6 single 1.077 0.020
LRU C7 C8 single 1.524 0.020
LRU H77 C7 single 1.099 0.020
LRU C8 C9 single 1.524 0.020
LRU C8 N13 single 1.469 0.020
LRU H88 C8 single 1.099 0.020
LRU C9 C10 single 1.524 0.020
LRU H91 C9 single 1.092 0.020
LRU H92 C9 single 1.092 0.020
LRU C10 C11 single 1.524 0.020
LRU H101 C10 single 1.092 0.020
LRU H102 C10 single 1.092 0.020
LRU C11 C12 single 1.524 0.020
LRU H111 C11 single 1.092 0.020
LRU H112 C11 single 1.092 0.020
LRU C12 N13 single 1.469 0.020
LRU H121 C12 single 1.092 0.020
LRU H122 C12 single 1.092 0.020
LRU N26 C27 single 1.469 0.020
LRU N26 C31 single 1.469 0.020
LRU C27 C28 single 1.524 0.020
LRU H271 C27 single 1.092 0.020
LRU H272 C27 single 1.092 0.020
LRU C28 C29 single 1.524 0.020
LRU H281 C28 single 1.092 0.020
LRU H282 C28 single 1.092 0.020
LRU C29 C30 single 1.524 0.020
LRU H291 C29 single 1.092 0.020
LRU H292 C29 single 1.092 0.020
LRU C30 C31 single 1.524 0.020
LRU H301 C30 single 1.092 0.020
LRU H302 C30 single 1.092 0.020
LRU C31 C32 single 1.524 0.020
LRU H331 C31 single 1.099 0.020
LRU C32 C33 single 1.524 0.020
LRU C32 N37 single 1.469 0.020
LRU H332 C32 single 1.099 0.020
LRU C33 C34 single 1.524 0.020
LRU H33A C33 single 1.092 0.020
LRU H33B C33 single 1.092 0.020
LRU C34 C35 single 1.524 0.020
LRU H341 C34 single 1.092 0.020
LRU H342 C34 single 1.092 0.020
LRU C35 C36 single 1.524 0.020
LRU H351 C35 single 1.092 0.020
LRU H352 C35 single 1.092 0.020
LRU C36 N37 single 1.469 0.020
LRU H361 C36 single 1.092 0.020
LRU H362 C36 single 1.092 0.020
LRU CG CD2 single 1.524 0.020
LRU CG ND1 single 1.469 0.020
LRU HG1 CG single 1.092 0.020
LRU HG2 CG single 1.092 0.020
LRU CD2 NE2 single 1.450 0.020
LRU HD21 CD2 single 1.092 0.020
LRU HD22 CD2 single 1.092 0.020
LRU ND1 CE1 single 1.469 0.020
LRU CE1 NE2 single 1.450 0.020
LRU HE11 CE1 single 1.092 0.020
LRU HE12 CE1 single 1.092 0.020
LRU NE2 HE21 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
LRU HE21 NE2 CD2 118.500 3.000
LRU HE21 NE2 CE1 118.500 3.000
LRU CD2 NE2 CE1 120.000 3.000
LRU NE2 CD2 HD22 109.470 3.000
LRU NE2 CD2 HD21 109.470 3.000
LRU NE2 CD2 CG 112.000 3.000
LRU HD22 CD2 HD21 107.900 3.000
LRU HD22 CD2 CG 109.470 3.000
LRU HD21 CD2 CG 109.470 3.000
LRU NE2 CE1 HE11 109.470 3.000
LRU NE2 CE1 HE12 109.470 3.000
LRU NE2 CE1 ND1 109.500 3.000
LRU HE11 CE1 HE12 107.900 3.000
LRU HE11 CE1 ND1 109.470 3.000
LRU HE12 CE1 ND1 109.470 3.000
LRU CE1 ND1 CG 109.470 3.000
LRU CE1 ND1 RU 109.500 3.000
LRU CG ND1 RU 109.500 3.000
LRU ND1 CG HG2 109.470 3.000
LRU ND1 CG HG1 109.470 3.000
LRU ND1 CG CD2 109.470 3.000
LRU HG2 CG HG1 107.900 3.000
LRU HG2 CG CD2 109.470 3.000
LRU HG1 CG CD2 109.470 3.000
LRU ND1 RU N37 90.000 3.000
LRU ND1 RU N13 90.000 3.000
LRU ND1 RU N2 90.000 3.000
LRU ND1 RU N26 180.000 3.000
LRU N37 RU N13 180.000 3.000
LRU N2 RU N26 90.000 3.000
LRU N37 RU N2 90.000 3.000
LRU N13 RU N2 90.000 3.000
LRU N37 RU N26 90.000 3.000
LRU N13 RU N26 90.000 3.000
LRU RU N37 C36 109.500 3.000
LRU RU N37 C32 109.500 3.000
LRU C36 N37 C32 109.470 3.000
LRU N37 C36 H361 109.470 3.000
LRU N37 C36 H362 109.470 3.000
LRU N37 C36 C35 109.470 3.000
LRU H361 C36 H362 107.900 3.000
LRU H361 C36 C35 109.470 3.000
LRU H362 C36 C35 109.470 3.000
LRU C36 C35 H351 109.470 3.000
LRU C36 C35 H352 109.470 3.000
LRU C36 C35 C34 111.000 3.000
LRU H351 C35 H352 107.900 3.000
LRU H351 C35 C34 109.470 3.000
LRU H352 C35 C34 109.470 3.000
LRU C35 C34 H341 109.470 3.000
LRU C35 C34 H342 109.470 3.000
LRU C35 C34 C33 111.000 3.000
LRU H341 C34 H342 107.900 3.000
LRU H341 C34 C33 109.470 3.000
LRU H342 C34 C33 109.470 3.000
LRU C34 C33 H33B 109.470 3.000
LRU C34 C33 H33A 109.470 3.000
LRU C34 C33 C32 111.000 3.000
LRU H33B C33 H33A 107.900 3.000
LRU H33B C33 C32 109.470 3.000
LRU H33A C33 C32 109.470 3.000
LRU N37 C32 H332 109.500 3.000
LRU N37 C32 C31 109.500 3.000
LRU N37 C32 C33 109.500 3.000
LRU H332 C32 C31 108.340 3.000
LRU H332 C32 C33 108.340 3.000
LRU C31 C32 C33 111.000 3.000
LRU C32 C31 H331 108.340 3.000
LRU C32 C31 C30 111.000 3.000
LRU C32 C31 N26 109.500 3.000
LRU H331 C31 C30 108.340 3.000
LRU H331 C31 N26 109.500 3.000
LRU C30 C31 N26 109.500 3.000
LRU C31 C30 H301 109.470 3.000
LRU C31 C30 H302 109.470 3.000
LRU C31 C30 C29 111.000 3.000
LRU H301 C30 H302 107.900 3.000
LRU H301 C30 C29 109.470 3.000
LRU H302 C30 C29 109.470 3.000
LRU C30 C29 H291 109.470 3.000
LRU C30 C29 H292 109.470 3.000
LRU C30 C29 C28 111.000 3.000
LRU H291 C29 H292 107.900 3.000
LRU H291 C29 C28 109.470 3.000
LRU H292 C29 C28 109.470 3.000
LRU C29 C28 H281 109.470 3.000
LRU C29 C28 H282 109.470 3.000
LRU C29 C28 C27 111.000 3.000
LRU H281 C28 H282 107.900 3.000
LRU H281 C28 C27 109.470 3.000
LRU H282 C28 C27 109.470 3.000
LRU C28 C27 H272 109.470 3.000
LRU C28 C27 H271 109.470 3.000
LRU C28 C27 N26 109.470 3.000
LRU H272 C27 H271 107.900 3.000
LRU H272 C27 N26 109.470 3.000
LRU H271 C27 N26 109.470 3.000
LRU C31 N26 RU 109.500 3.000
LRU C31 N26 C27 109.470 3.000
LRU RU N26 C27 109.500 3.000
LRU RU N13 C12 109.500 3.000
LRU RU N13 C8 109.500 3.000
LRU C12 N13 C8 109.470 3.000
LRU N13 C12 H121 109.470 3.000
LRU N13 C12 H122 109.470 3.000
LRU N13 C12 C11 109.470 3.000
LRU H121 C12 H122 107.900 3.000
LRU H121 C12 C11 109.470 3.000
LRU H122 C12 C11 109.470 3.000
LRU C12 C11 H111 109.470 3.000
LRU C12 C11 H112 109.470 3.000
LRU C12 C11 C10 111.000 3.000
LRU H111 C11 H112 107.900 3.000
LRU H111 C11 C10 109.470 3.000
LRU H112 C11 C10 109.470 3.000
LRU C11 C10 H101 109.470 3.000
LRU C11 C10 H102 109.470 3.000
LRU C11 C10 C9 111.000 3.000
LRU H101 C10 H102 107.900 3.000
LRU H101 C10 C9 109.470 3.000
LRU H102 C10 C9 109.470 3.000
LRU C10 C9 H92 109.470 3.000
LRU C10 C9 H91 109.470 3.000
LRU C10 C9 C8 111.000 3.000
LRU H92 C9 H91 107.900 3.000
LRU H92 C9 C8 109.470 3.000
LRU H91 C9 C8 109.470 3.000
LRU N13 C8 H88 109.500 3.000
LRU N13 C8 C7 109.500 3.000
LRU N13 C8 C9 109.500 3.000
LRU H88 C8 C7 108.340 3.000
LRU H88 C8 C9 108.340 3.000
LRU C7 C8 C9 111.000 3.000
LRU C8 C7 H77 108.340 3.000
LRU C8 C7 N2 109.500 3.000
LRU C8 C7 C6 109.470 3.000
LRU H77 C7 N2 109.500 3.000
LRU H77 C7 C6 108.810 3.000
LRU N2 C7 C6 109.500 3.000
LRU C7 N2 RU 109.500 3.000
LRU C7 N2 C3 109.470 3.000
LRU RU N2 C3 109.500 3.000
LRU C7 C6 H61 120.000 3.000
LRU C7 C6 C5 120.000 3.000
LRU H61 C6 C5 120.000 3.000
LRU C6 C5 H51 120.000 3.000
LRU C6 C5 C4 120.000 3.000
LRU H51 C5 C4 120.000 3.000
LRU C5 C4 H41 109.470 3.000
LRU C5 C4 H42 109.470 3.000
LRU C5 C4 C3 109.470 3.000
LRU H41 C4 H42 107.900 3.000
LRU H41 C4 C3 109.470 3.000
LRU H42 C4 C3 109.470 3.000
LRU C4 C3 H32 109.470 3.000
LRU C4 C3 H31 109.470 3.000
LRU C4 C3 N2 109.470 3.000
LRU H32 C3 H31 107.900 3.000
LRU H32 C3 N2 109.470 3.000
LRU H31 C3 N2 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
LRU var_1 HE21 NE2 CD2 CG -150.000 20.000 3
LRU var_2 HE21 NE2 CE1 ND1 150.000 20.000 3
LRU var_3 NE2 CE1 ND1 RU -150.000 20.000 1
LRU var_4 CE1 ND1 CG CD2 0.000 20.000 1
LRU var_5 ND1 CG CD2 NE2 30.000 20.000 3
LRU var_6 CE1 ND1 RU N13 0.000 20.000 1
LRU var_7 C7 N2 RU N13 0.000 20.000 1
LRU var_8 C31 N26 RU N37 0.000 20.000 1
LRU var_9 C32 N37 RU N26 0.000 20.000 1
LRU var_10 RU N37 C36 C35 180.000 20.000 1
LRU var_11 N37 C36 C35 C34 60.000 20.000 3
LRU var_12 C36 C35 C34 C33 -60.000 20.000 3
LRU var_13 C35 C34 C33 C32 60.000 20.000 3
LRU var_14 RU N37 C32 C31 -30.000 20.000 1
LRU var_15 N37 C32 C33 C34 -60.000 20.000 3
LRU var_16 N37 C32 C31 N26 0.000 20.000 3
LRU var_17 C32 C31 C30 C29 180.000 20.000 3
LRU var_18 C31 C30 C29 C28 -60.000 20.000 3
LRU var_19 C30 C29 C28 C27 60.000 20.000 3
LRU var_20 C29 C28 C27 N26 -60.000 20.000 3
LRU var_21 C32 C31 N26 RU 60.000 20.000 1
LRU var_22 C31 N26 C27 C28 60.000 20.000 1
LRU var_23 C8 N13 RU N2 0.000 20.000 1
LRU var_24 RU N13 C12 C11 180.000 20.000 1
LRU var_25 N13 C12 C11 C10 60.000 20.000 3
LRU var_26 C12 C11 C10 C9 -60.000 20.000 3
LRU var_27 C11 C10 C9 C8 60.000 20.000 3
LRU var_28 RU N13 C8 C7 -30.000 20.000 1
LRU var_29 N13 C8 C9 C10 -60.000 20.000 3
LRU var_30 N13 C8 C7 C6 180.000 20.000 3
LRU var_31 C8 C7 N2 RU -60.000 20.000 1
LRU var_32 C7 N2 C3 C4 -90.000 20.000 1
LRU var_33 C8 C7 C6 C5 -150.000 20.000 1
LRU var_34 C7 C6 C5 C4 0.000 20.000 1
LRU var_35 C6 C5 C4 C3 0.000 20.000 1
LRU var_36 C5 C4 C3 N2 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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
LRU chir_01 N2 RU C3 C7 positiv
. . . . .
LRU chir_02 C7 N2 C6 C8 negativ
. . . . .
LRU chir_03 C8 C7 C9 N13 positiv
. . . . .
LRU chir_04 N13 RU C8 C12 negativ
. . . . .
LRU chir_05 N26 RU C27 C31 negativ
. . . . .
LRU chir_06 C31 N26 C30 C32 positiv
. . . . .
LRU chir_07 C32 C31 C33 N37 positiv
. . . . .
LRU chir_08 N37 RU C32 C36 negativ
. . . . .
LRU chir_09 ND1 RU CG CE1 negativ
. . . . .
LRU chir_10 RU ND1 N26 N13 cross4
N2 N37 . . .
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
LRU plan-1 C5 0.020
LRU plan-1 C4 0.020
LRU plan-1 C6 0.020
LRU plan-1 H51 0.020
LRU plan-1 H61 0.020
LRU plan-2 C6 0.020
LRU plan-2 C5 0.020
LRU plan-2 C7 0.020
LRU plan-2 H61 0.020
LRU plan-2 H51 0.020
LRU plan-3 NE2 0.020
LRU plan-3 CD2 0.020
LRU plan-3 CE1 0.020
LRU plan-3 HE21 0.020
# ------------------------------------------------------
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