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
|
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
LJH LJH 'N,N'-(iminodiethane-2,1-diyl)bis(4-a' non-polymer 76 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LJH
#
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
LJH O40 O OS 0.000 0.000 0.000 0.000
LJH S32 S ST 0.000 -0.505 -0.074 -1.326
LJH O41 O OS 0.000 0.295 0.158 -2.476
LJH C33 C CR6 0.000 -1.184 -1.690 -1.509
LJH C34 C CR16 0.000 -1.587 -2.400 -0.393
LJH H34 H H 0.000 -1.480 -1.964 0.593
LJH C35 C CR16 0.000 -2.124 -3.664 -0.534
LJH H35 H H 0.000 -2.445 -4.216 0.340
LJH C36 C CR6 0.000 -2.251 -4.227 -1.798
LJH N39 N NH2 0.000 -2.789 -5.507 -1.943
LJH HN3A H H 0.000 -3.094 -6.039 -1.131
LJH HN39 H H 0.000 -2.886 -5.930 -2.864
LJH C37 C CR16 0.000 -1.840 -3.513 -2.917
LJH H37 H H 0.000 -1.937 -3.948 -3.903
LJH C38 C CR16 0.000 -1.309 -2.247 -2.769
LJH H38 H H 0.000 -0.989 -1.689 -3.641
LJH N7 N N 0.000 -1.763 0.999 -1.408
LJH C25 C CH2 0.000 -2.171 1.553 -2.701
LJH H25 H H 0.000 -3.255 1.689 -2.714
LJH H25A H H 0.000 -1.883 0.866 -3.499
LJH C26 C CR6 0.000 -1.495 2.883 -2.912
LJH C27 C CR16 0.000 -0.263 2.941 -3.536
LJH H27 H H 0.000 0.217 2.031 -3.871
LJH C31 C CR16 0.000 -2.107 4.046 -2.483
LJH H31 H H 0.000 -3.073 4.001 -1.995
LJH C30 C CR16 0.000 -1.487 5.266 -2.677
LJH H30 H H 0.000 -1.966 6.177 -2.340
LJH C29 C CR16 0.000 -0.255 5.324 -3.300
LJH H29 H H 0.000 0.232 6.280 -3.451
LJH C28 C CR16 0.000 0.357 4.162 -3.731
LJH H28 H H 0.000 1.321 4.207 -4.222
LJH C6 C CH2 0.000 -2.471 1.394 -0.186
LJH H6 H H 0.000 -2.774 2.440 -0.264
LJH H6A H H 0.000 -1.809 1.270 0.673
LJH C5 C CH2 0.000 -3.710 0.515 -0.008
LJH H5 H H 0.000 -3.406 -0.531 0.068
LJH H5A H H 0.000 -4.371 0.639 -0.869
LJH N1 N NH1 0.000 -4.419 0.910 1.217
LJH HN1 H H 0.000 -4.121 1.651 1.836
LJH C2 C CH2 0.000 -5.617 0.086 1.421
LJH H2 H H 0.000 -5.326 -0.963 1.507
LJH H2A H H 0.000 -6.291 0.207 0.570
LJH C3 C CH2 0.000 -6.326 0.527 2.703
LJH H3 H H 0.000 -6.616 1.576 2.615
LJH H3A H H 0.000 -5.651 0.406 3.552
LJH N4 N N 0.000 -7.522 -0.296 2.907
LJH S15 S ST 0.000 -8.996 0.240 2.376
LJH O24 O OS 0.000 -8.741 1.072 1.252
LJH O23 O OS 0.000 -9.843 -0.900 2.323
LJH C16 C CR6 0.000 -9.653 1.289 3.631
LJH C21 C CR16 0.000 -10.520 0.773 4.576
LJH H21 H H 0.000 -10.796 -0.273 4.544
LJH C20 C CR16 0.000 -11.036 1.593 5.562
LJH H20 H H 0.000 -11.716 1.189 6.302
LJH C19 C CR6 0.000 -10.681 2.936 5.603
LJH N22 N NH2 0.000 -11.202 3.766 6.597
LJH HN2A H H 0.000 -11.842 3.400 7.299
LJH HN22 H H 0.000 -10.951 4.752 6.637
LJH C18 C CR16 0.000 -9.810 3.450 4.651
LJH H18 H H 0.000 -9.532 4.496 4.679
LJH C17 C CR16 0.000 -9.299 2.625 3.669
LJH H17 H H 0.000 -8.619 3.026 2.926
LJH C8 C CH2 0.000 -7.413 -1.592 3.580
LJH H8 H H 0.000 -8.372 -1.846 4.036
LJH H8A H H 0.000 -6.646 -1.536 4.355
LJH C9 C CR6 0.000 -7.037 -2.650 2.575
LJH C14 C CR16 0.000 -8.016 -3.258 1.812
LJH H14 H H 0.000 -9.054 -2.974 1.936
LJH C13 C CR16 0.000 -7.671 -4.228 0.890
LJH H13 H H 0.000 -8.439 -4.704 0.292
LJH C12 C CR16 0.000 -6.347 -4.591 0.731
LJH H12 H H 0.000 -6.077 -5.351 0.008
LJH C11 C CR16 0.000 -5.368 -3.983 1.494
LJH H11 H H 0.000 -4.330 -4.268 1.370
LJH C10 C CR16 0.000 -5.713 -3.013 2.416
LJH H10 H H 0.000 -4.945 -2.536 3.013
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
LJH O40 n/a S32 START
LJH S32 O40 N7 .
LJH O41 S32 . .
LJH C33 S32 C34 .
LJH C34 C33 C35 .
LJH H34 C34 . .
LJH C35 C34 C36 .
LJH H35 C35 . .
LJH C36 C35 C37 .
LJH N39 C36 HN39 .
LJH HN3A N39 . .
LJH HN39 N39 . .
LJH C37 C36 C38 .
LJH H37 C37 . .
LJH C38 C37 H38 .
LJH H38 C38 . .
LJH N7 S32 C6 .
LJH C25 N7 C26 .
LJH H25 C25 . .
LJH H25A C25 . .
LJH C26 C25 C31 .
LJH C27 C26 H27 .
LJH H27 C27 . .
LJH C31 C26 C30 .
LJH H31 C31 . .
LJH C30 C31 C29 .
LJH H30 C30 . .
LJH C29 C30 C28 .
LJH H29 C29 . .
LJH C28 C29 H28 .
LJH H28 C28 . .
LJH C6 N7 C5 .
LJH H6 C6 . .
LJH H6A C6 . .
LJH C5 C6 N1 .
LJH H5 C5 . .
LJH H5A C5 . .
LJH N1 C5 C2 .
LJH HN1 N1 . .
LJH C2 N1 C3 .
LJH H2 C2 . .
LJH H2A C2 . .
LJH C3 C2 N4 .
LJH H3 C3 . .
LJH H3A C3 . .
LJH N4 C3 C8 .
LJH S15 N4 C16 .
LJH O24 S15 . .
LJH O23 S15 . .
LJH C16 S15 C17 .
LJH C21 C16 C20 .
LJH H21 C21 . .
LJH C20 C21 C19 .
LJH H20 C20 . .
LJH C19 C20 C18 .
LJH N22 C19 HN22 .
LJH HN2A N22 . .
LJH HN22 N22 . .
LJH C18 C19 H18 .
LJH H18 C18 . .
LJH C17 C16 H17 .
LJH H17 C17 . .
LJH C8 N4 C9 .
LJH H8 C8 . .
LJH H8A C8 . .
LJH C9 C8 C14 .
LJH C14 C9 C13 .
LJH H14 C14 . .
LJH C13 C14 C12 .
LJH H13 C13 . .
LJH C12 C13 C11 .
LJH H12 C12 . .
LJH C11 C12 C10 .
LJH H11 C11 . .
LJH C10 C11 H10 .
LJH H10 C10 . END
LJH C10 C9 . ADD
LJH C17 C18 . ADD
LJH C28 C27 . ADD
LJH C33 C38 . 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
LJH N1 C5 single 1.450 0.020
LJH C2 N1 single 1.450 0.020
LJH C5 C6 single 1.524 0.020
LJH C6 N7 single 1.455 0.020
LJH C8 N4 single 1.455 0.020
LJH C9 C8 single 1.511 0.020
LJH C10 C9 double 1.390 0.020
LJH C10 C11 single 1.390 0.020
LJH C13 C14 double 1.390 0.020
LJH C12 C13 single 1.390 0.020
LJH C17 C18 double 1.390 0.020
LJH C17 C16 single 1.390 0.020
LJH C28 C27 double 1.390 0.020
LJH C28 C29 single 1.390 0.020
LJH C3 C2 single 1.524 0.020
LJH N4 C3 single 1.455 0.020
LJH S15 N4 single 1.520 0.020
LJH C27 C26 single 1.390 0.020
LJH C30 C31 single 1.390 0.020
LJH C31 C26 double 1.390 0.020
LJH C29 C30 double 1.390 0.020
LJH C25 N7 single 1.455 0.020
LJH C26 C25 single 1.511 0.020
LJH N7 S32 single 1.520 0.020
LJH C18 C19 single 1.390 0.020
LJH C16 S15 single 1.595 0.020
LJH C21 C16 double 1.390 0.020
LJH C14 C9 single 1.390 0.020
LJH C11 C12 double 1.390 0.020
LJH O24 S15 double 1.436 0.020
LJH O23 S15 double 1.436 0.020
LJH C20 C21 single 1.390 0.020
LJH C19 C20 double 1.390 0.020
LJH N22 C19 single 1.355 0.020
LJH O41 S32 double 1.436 0.020
LJH S32 O40 double 1.436 0.020
LJH C33 S32 single 1.595 0.020
LJH C33 C38 double 1.390 0.020
LJH C34 C33 single 1.390 0.020
LJH C38 C37 single 1.390 0.020
LJH C37 C36 double 1.390 0.020
LJH N39 C36 single 1.355 0.020
LJH C36 C35 single 1.390 0.020
LJH C35 C34 double 1.390 0.020
LJH HN1 N1 single 1.010 0.020
LJH H5 C5 single 1.092 0.020
LJH H5A C5 single 1.092 0.020
LJH H6 C6 single 1.092 0.020
LJH H6A C6 single 1.092 0.020
LJH H8 C8 single 1.092 0.020
LJH H8A C8 single 1.092 0.020
LJH H10 C10 single 1.083 0.020
LJH H13 C13 single 1.083 0.020
LJH H17 C17 single 1.083 0.020
LJH H28 C28 single 1.083 0.020
LJH H2 C2 single 1.092 0.020
LJH H2A C2 single 1.092 0.020
LJH H3 C3 single 1.092 0.020
LJH H3A C3 single 1.092 0.020
LJH H27 C27 single 1.083 0.020
LJH H31 C31 single 1.083 0.020
LJH H30 C30 single 1.083 0.020
LJH H29 C29 single 1.083 0.020
LJH H25 C25 single 1.092 0.020
LJH H25A C25 single 1.092 0.020
LJH H18 C18 single 1.083 0.020
LJH H14 C14 single 1.083 0.020
LJH H11 C11 single 1.083 0.020
LJH H21 C21 single 1.083 0.020
LJH H20 C20 single 1.083 0.020
LJH HN22 N22 single 1.010 0.020
LJH HN2A N22 single 1.010 0.020
LJH H12 C12 single 1.083 0.020
LJH H38 C38 single 1.083 0.020
LJH H37 C37 single 1.083 0.020
LJH HN39 N39 single 1.010 0.020
LJH HN3A N39 single 1.010 0.020
LJH H35 C35 single 1.083 0.020
LJH H34 C34 single 1.083 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
LJH O40 S32 O41 109.500 3.000
LJH O40 S32 C33 109.500 3.000
LJH O40 S32 N7 109.500 3.000
LJH O41 S32 C33 109.500 3.000
LJH O41 S32 N7 109.500 3.000
LJH C33 S32 N7 109.500 3.000
LJH S32 C33 C34 120.000 3.000
LJH S32 C33 C38 120.000 3.000
LJH C34 C33 C38 120.000 3.000
LJH C33 C34 H34 120.000 3.000
LJH C33 C34 C35 120.000 3.000
LJH H34 C34 C35 120.000 3.000
LJH C34 C35 H35 120.000 3.000
LJH C34 C35 C36 120.000 3.000
LJH H35 C35 C36 120.000 3.000
LJH C35 C36 N39 120.000 3.000
LJH C35 C36 C37 120.000 3.000
LJH N39 C36 C37 120.000 3.000
LJH C36 N39 HN3A 120.000 3.000
LJH C36 N39 HN39 120.000 3.000
LJH HN3A N39 HN39 120.000 3.000
LJH C36 C37 H37 120.000 3.000
LJH C36 C37 C38 120.000 3.000
LJH H37 C37 C38 120.000 3.000
LJH C37 C38 H38 120.000 3.000
LJH C37 C38 C33 120.000 3.000
LJH H38 C38 C33 120.000 3.000
LJH S32 N7 C25 120.000 3.000
LJH S32 N7 C6 120.000 3.000
LJH C25 N7 C6 120.000 3.000
LJH N7 C25 H25 109.470 3.000
LJH N7 C25 H25A 109.470 3.000
LJH N7 C25 C26 109.470 3.000
LJH H25 C25 H25A 107.900 3.000
LJH H25 C25 C26 109.470 3.000
LJH H25A C25 C26 109.470 3.000
LJH C25 C26 C27 120.000 3.000
LJH C25 C26 C31 120.000 3.000
LJH C27 C26 C31 120.000 3.000
LJH C26 C27 H27 120.000 3.000
LJH C26 C27 C28 120.000 3.000
LJH H27 C27 C28 120.000 3.000
LJH C26 C31 H31 120.000 3.000
LJH C26 C31 C30 120.000 3.000
LJH H31 C31 C30 120.000 3.000
LJH C31 C30 H30 120.000 3.000
LJH C31 C30 C29 120.000 3.000
LJH H30 C30 C29 120.000 3.000
LJH C30 C29 H29 120.000 3.000
LJH C30 C29 C28 120.000 3.000
LJH H29 C29 C28 120.000 3.000
LJH C29 C28 H28 120.000 3.000
LJH C29 C28 C27 120.000 3.000
LJH H28 C28 C27 120.000 3.000
LJH N7 C6 H6 109.470 3.000
LJH N7 C6 H6A 109.470 3.000
LJH N7 C6 C5 105.000 3.000
LJH H6 C6 H6A 107.900 3.000
LJH H6 C6 C5 109.470 3.000
LJH H6A C6 C5 109.470 3.000
LJH C6 C5 H5 109.470 3.000
LJH C6 C5 H5A 109.470 3.000
LJH C6 C5 N1 112.000 3.000
LJH H5 C5 H5A 107.900 3.000
LJH H5 C5 N1 109.470 3.000
LJH H5A C5 N1 109.470 3.000
LJH C5 N1 HN1 118.500 3.000
LJH C5 N1 C2 120.000 3.000
LJH HN1 N1 C2 118.500 3.000
LJH N1 C2 H2 109.470 3.000
LJH N1 C2 H2A 109.470 3.000
LJH N1 C2 C3 112.000 3.000
LJH H2 C2 H2A 107.900 3.000
LJH H2 C2 C3 109.470 3.000
LJH H2A C2 C3 109.470 3.000
LJH C2 C3 H3 109.470 3.000
LJH C2 C3 H3A 109.470 3.000
LJH C2 C3 N4 105.000 3.000
LJH H3 C3 H3A 107.900 3.000
LJH H3 C3 N4 109.470 3.000
LJH H3A C3 N4 109.470 3.000
LJH C3 N4 S15 120.000 3.000
LJH C3 N4 C8 120.000 3.000
LJH S15 N4 C8 120.000 3.000
LJH N4 S15 O24 109.500 3.000
LJH N4 S15 O23 109.500 3.000
LJH N4 S15 C16 109.500 3.000
LJH O24 S15 O23 109.500 3.000
LJH O24 S15 C16 109.500 3.000
LJH O23 S15 C16 109.500 3.000
LJH S15 C16 C21 120.000 3.000
LJH S15 C16 C17 120.000 3.000
LJH C21 C16 C17 120.000 3.000
LJH C16 C21 H21 120.000 3.000
LJH C16 C21 C20 120.000 3.000
LJH H21 C21 C20 120.000 3.000
LJH C21 C20 H20 120.000 3.000
LJH C21 C20 C19 120.000 3.000
LJH H20 C20 C19 120.000 3.000
LJH C20 C19 N22 120.000 3.000
LJH C20 C19 C18 120.000 3.000
LJH N22 C19 C18 120.000 3.000
LJH C19 N22 HN2A 120.000 3.000
LJH C19 N22 HN22 120.000 3.000
LJH HN2A N22 HN22 120.000 3.000
LJH C19 C18 H18 120.000 3.000
LJH C19 C18 C17 120.000 3.000
LJH H18 C18 C17 120.000 3.000
LJH C16 C17 H17 120.000 3.000
LJH C16 C17 C18 120.000 3.000
LJH H17 C17 C18 120.000 3.000
LJH N4 C8 H8 109.470 3.000
LJH N4 C8 H8A 109.470 3.000
LJH N4 C8 C9 109.470 3.000
LJH H8 C8 H8A 107.900 3.000
LJH H8 C8 C9 109.470 3.000
LJH H8A C8 C9 109.470 3.000
LJH C8 C9 C14 120.000 3.000
LJH C8 C9 C10 120.000 3.000
LJH C14 C9 C10 120.000 3.000
LJH C9 C14 H14 120.000 3.000
LJH C9 C14 C13 120.000 3.000
LJH H14 C14 C13 120.000 3.000
LJH C14 C13 H13 120.000 3.000
LJH C14 C13 C12 120.000 3.000
LJH H13 C13 C12 120.000 3.000
LJH C13 C12 H12 120.000 3.000
LJH C13 C12 C11 120.000 3.000
LJH H12 C12 C11 120.000 3.000
LJH C12 C11 H11 120.000 3.000
LJH C12 C11 C10 120.000 3.000
LJH H11 C11 C10 120.000 3.000
LJH C11 C10 H10 120.000 3.000
LJH C11 C10 C9 120.000 3.000
LJH H10 C10 C9 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
LJH var_1 O40 S32 C33 C34 23.284 20.000 1
LJH CONST_1 S32 C33 C38 C37 180.000 0.000 0
LJH CONST_2 S32 C33 C34 C35 180.000 0.000 0
LJH CONST_3 C33 C34 C35 C36 0.000 0.000 0
LJH CONST_4 C34 C35 C36 C37 0.000 0.000 0
LJH CONST_5 C35 C36 N39 HN39 -179.903 0.000 0
LJH CONST_6 C35 C36 C37 C38 0.000 0.000 0
LJH CONST_7 C36 C37 C38 C33 0.000 0.000 0
LJH var_2 O40 S32 N7 C6 -23.564 20.000 1
LJH var_3 S32 N7 C25 C26 -95.004 20.000 1
LJH var_4 N7 C25 C26 C31 -90.089 20.000 2
LJH CONST_8 C25 C26 C27 C28 180.000 0.000 0
LJH CONST_9 C25 C26 C31 C30 180.000 0.000 0
LJH CONST_10 C26 C31 C30 C29 0.000 0.000 0
LJH CONST_11 C31 C30 C29 C28 0.000 0.000 0
LJH CONST_12 C30 C29 C28 C27 0.000 0.000 0
LJH CONST_13 C29 C28 C27 C26 0.000 0.000 0
LJH var_5 S32 N7 C6 C5 -94.955 20.000 1
LJH var_6 N7 C6 C5 N1 179.983 20.000 3
LJH var_7 C6 C5 N1 C2 179.989 20.000 3
LJH var_8 C5 N1 C2 C3 -179.992 20.000 3
LJH var_9 N1 C2 C3 N4 -179.978 20.000 3
LJH var_10 C2 C3 N4 C8 84.956 20.000 1
LJH var_11 C3 N4 S15 C16 -84.558 20.000 1
LJH var_12 N4 S15 C16 C17 85.043 20.000 1
LJH CONST_14 S15 C16 C21 C20 180.000 0.000 0
LJH CONST_15 C16 C21 C20 C19 0.000 0.000 0
LJH CONST_16 C21 C20 C19 C18 0.000 0.000 0
LJH CONST_17 C20 C19 N22 HN22 -179.955 0.000 0
LJH CONST_18 C20 C19 C18 C17 0.000 0.000 0
LJH CONST_19 S15 C16 C17 C18 180.000 0.000 0
LJH CONST_20 C16 C17 C18 C19 0.000 0.000 0
LJH var_13 C3 N4 C8 C9 -85.109 20.000 1
LJH var_14 N4 C8 C9 C14 -84.102 20.000 2
LJH CONST_21 C8 C9 C14 C13 180.000 0.000 0
LJH CONST_22 C9 C14 C13 C12 0.000 0.000 0
LJH CONST_23 C14 C13 C12 C11 0.000 0.000 0
LJH CONST_24 C13 C12 C11 C10 0.000 0.000 0
LJH CONST_25 C12 C11 C10 C9 0.000 0.000 0
LJH CONST_26 C11 C10 C9 C8 180.000 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
LJH chir_01 S15 N4 C16 O24 negativ
LJH chir_02 S32 N7 O41 O40 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
LJH plan-1 N1 0.020
LJH plan-1 C5 0.020
LJH plan-1 C2 0.020
LJH plan-1 HN1 0.020
LJH plan-2 C10 0.020
LJH plan-2 C9 0.020
LJH plan-2 C11 0.020
LJH plan-2 H10 0.020
LJH plan-2 C13 0.020
LJH plan-2 C14 0.020
LJH plan-2 C12 0.020
LJH plan-2 H13 0.020
LJH plan-2 H14 0.020
LJH plan-2 C8 0.020
LJH plan-2 H11 0.020
LJH plan-2 H12 0.020
LJH plan-3 C17 0.020
LJH plan-3 C18 0.020
LJH plan-3 C16 0.020
LJH plan-3 H17 0.020
LJH plan-3 C21 0.020
LJH plan-3 C20 0.020
LJH plan-3 C19 0.020
LJH plan-3 H18 0.020
LJH plan-3 S15 0.020
LJH plan-3 H21 0.020
LJH plan-3 H20 0.020
LJH plan-3 N22 0.020
LJH plan-3 HN2A 0.020
LJH plan-3 HN22 0.020
LJH plan-4 C28 0.020
LJH plan-4 C27 0.020
LJH plan-4 C29 0.020
LJH plan-4 H28 0.020
LJH plan-4 C31 0.020
LJH plan-4 C30 0.020
LJH plan-4 C26 0.020
LJH plan-4 H27 0.020
LJH plan-4 H31 0.020
LJH plan-4 H30 0.020
LJH plan-4 H29 0.020
LJH plan-4 C25 0.020
LJH plan-5 N4 0.020
LJH plan-5 C8 0.020
LJH plan-5 C3 0.020
LJH plan-5 S15 0.020
LJH plan-6 N7 0.020
LJH plan-6 C6 0.020
LJH plan-6 C25 0.020
LJH plan-6 S32 0.020
LJH plan-7 N22 0.020
LJH plan-7 C19 0.020
LJH plan-7 HN22 0.020
LJH plan-7 HN2A 0.020
LJH plan-8 C33 0.020
LJH plan-8 S32 0.020
LJH plan-8 C38 0.020
LJH plan-8 C34 0.020
LJH plan-8 C37 0.020
LJH plan-8 C36 0.020
LJH plan-8 C35 0.020
LJH plan-8 H38 0.020
LJH plan-8 H37 0.020
LJH plan-8 N39 0.020
LJH plan-8 H35 0.020
LJH plan-8 H34 0.020
LJH plan-8 HN3A 0.020
LJH plan-8 HN39 0.020
LJH plan-9 N39 0.020
LJH plan-9 C36 0.020
LJH plan-9 HN39 0.020
LJH plan-9 HN3A 0.020
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