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
|
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
XMB XMB '4-[(2R)-3-[[(6-CHLORO-2-NAPHTHALENYL' non-polymer 75 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XMB
#
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
XMB O28 O OS 0.000 0.000 0.000 0.000
XMB S22 S ST 0.000 -1.084 0.392 0.832
XMB O23 O OS 0.000 -1.127 1.569 1.625
XMB C12 C CR6 0.000 -1.339 -0.948 1.947
XMB C15 C CR16 0.000 -1.980 -0.716 3.163
XMB H15 H H 0.000 -2.315 0.284 3.407
XMB C14 C CR16 0.000 -2.192 -1.728 4.047
XMB H14 H H 0.000 -2.690 -1.533 4.989
XMB C13 C CR66 0.000 -1.761 -3.029 3.733
XMB C18 C CR16 0.000 -1.968 -4.100 4.619
XMB H18 H H 0.000 -2.472 -3.936 5.563
XMB C20 C CR6 0.000 -1.531 -5.345 4.283
XMB CL21 CL CL 0.000 -1.783 -6.665 5.381
XMB C19 C CR16 0.000 -0.889 -5.577 3.065
XMB H19 H H 0.000 -0.556 -6.578 2.820
XMB C17 C CR16 0.000 -0.677 -4.565 2.182
XMB H17 H H 0.000 -0.177 -4.759 1.241
XMB C16 C CR66 0.000 -1.109 -3.264 2.497
XMB C11 C CR16 0.000 -0.908 -2.194 1.610
XMB H11 H H 0.000 -0.411 -2.359 0.661
XMB N24 N NH1 0.000 -2.407 0.469 -0.161
XMB H24 H H 0.000 -2.307 0.289 -1.150
XMB C26 C CH2 0.000 -3.721 0.798 0.396
XMB H261 H H 0.000 -3.625 1.641 1.082
XMB H262 H H 0.000 -4.114 -0.066 0.936
XMB C25 C CH1 0.000 -4.677 1.169 -0.740
XMB H25 H H 0.000 -4.814 0.302 -1.402
XMB C1 C C 0.000 -6.009 1.575 -0.162
XMB N3 N N 0.000 -6.936 0.637 0.118
XMB C9 C CH2 0.000 -6.604 -0.781 -0.029
XMB H91 H H 0.000 -6.755 -1.287 0.927
XMB H92 H H 0.000 -5.558 -0.877 -0.329
XMB C10 C CH2 0.000 -7.500 -1.414 -1.090
XMB H101 H H 0.000 -7.255 -2.474 -1.189
XMB H102 H H 0.000 -7.341 -0.914 -2.048
XMB S6 S ST 0.000 -9.236 -1.237 -0.594
XMB O7 O OS 0.000 -10.070 -1.652 -1.667
XMB O8 O OS 0.000 -9.411 -1.811 0.694
XMB C5 C CH2 0.000 -9.314 0.571 -0.450
XMB H51 H H 0.000 -10.310 0.869 -0.115
XMB H52 H H 0.000 -9.108 1.024 -1.423
XMB C4 C CH2 0.000 -8.270 1.043 0.565
XMB H42 H H 0.000 -8.482 0.594 1.538
XMB H41 H H 0.000 -8.312 2.131 0.650
XMB O2 O O 0.000 -6.247 2.745 0.048
XMB N27 N NH1 0.000 -4.115 2.288 -1.507
XMB H27 H H 0.000 -3.458 2.978 -1.173
XMB C29 C CH2 0.000 -4.695 2.209 -2.855
XMB H291 H H 0.000 -5.782 2.290 -2.789
XMB H292 H H 0.000 -4.429 1.253 -3.310
XMB C37 C CH1 0.000 -4.148 3.353 -3.713
XMB H37 H H 0.000 -3.049 3.328 -3.703
XMB C38 C CH2 0.000 -4.652 3.201 -5.151
XMB H381 H H 0.000 -5.743 3.149 -5.152
XMB H382 H H 0.000 -4.245 2.286 -5.587
XMB C34 C CH2 0.000 -4.196 4.407 -5.974
XMB H342 H H 0.000 -4.531 4.287 -7.006
XMB H341 H H 0.000 -3.106 4.469 -5.951
XMB C41 C CH2 0.000 -4.637 4.693 -3.153
XMB H411 H H 0.000 -4.219 4.848 -2.156
XMB H412 H H 0.000 -5.727 4.688 -3.093
XMB C36 C CH2 0.000 -4.181 5.821 -4.080
XMB H361 H H 0.000 -3.092 5.808 -4.156
XMB H362 H H 0.000 -4.505 6.779 -3.668
XMB N31 N NT 0.000 -4.768 5.636 -5.412
XMB C32 C CR6 0.000 -4.309 6.688 -6.201
XMB C33 C CR16 0.000 -4.679 8.003 -5.923
XMB H33 H H 0.000 -5.331 8.226 -5.087
XMB C35 C CR16 0.000 -3.464 6.453 -7.284
XMB H35 H H 0.000 -3.148 5.446 -7.526
XMB C40 C CR16 0.000 -3.036 7.521 -8.044
XMB H40 H H 0.000 -2.387 7.347 -8.893
XMB N39 N NRD6 0.000 -3.409 8.753 -7.750
XMB C30 C CR16 0.000 -4.203 9.017 -6.730
XMB H30 H H 0.000 -4.484 10.042 -6.522
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
XMB O28 n/a S22 START
XMB S22 O28 N24 .
XMB O23 S22 . .
XMB C12 S22 C15 .
XMB C15 C12 C14 .
XMB H15 C15 . .
XMB C14 C15 C13 .
XMB H14 C14 . .
XMB C13 C14 C18 .
XMB C18 C13 C20 .
XMB H18 C18 . .
XMB C20 C18 C19 .
XMB CL21 C20 . .
XMB C19 C20 C17 .
XMB H19 C19 . .
XMB C17 C19 C16 .
XMB H17 C17 . .
XMB C16 C17 C11 .
XMB C11 C16 H11 .
XMB H11 C11 . .
XMB N24 S22 C26 .
XMB H24 N24 . .
XMB C26 N24 C25 .
XMB H261 C26 . .
XMB H262 C26 . .
XMB C25 C26 N27 .
XMB H25 C25 . .
XMB C1 C25 O2 .
XMB N3 C1 C9 .
XMB C9 N3 C10 .
XMB H91 C9 . .
XMB H92 C9 . .
XMB C10 C9 S6 .
XMB H101 C10 . .
XMB H102 C10 . .
XMB S6 C10 C5 .
XMB O7 S6 . .
XMB O8 S6 . .
XMB C5 S6 C4 .
XMB H51 C5 . .
XMB H52 C5 . .
XMB C4 C5 H41 .
XMB H42 C4 . .
XMB H41 C4 . .
XMB O2 C1 . .
XMB N27 C25 C29 .
XMB H27 N27 . .
XMB C29 N27 C37 .
XMB H291 C29 . .
XMB H292 C29 . .
XMB C37 C29 C41 .
XMB H37 C37 . .
XMB C38 C37 C34 .
XMB H381 C38 . .
XMB H382 C38 . .
XMB C34 C38 H341 .
XMB H342 C34 . .
XMB H341 C34 . .
XMB C41 C37 C36 .
XMB H411 C41 . .
XMB H412 C41 . .
XMB C36 C41 N31 .
XMB H361 C36 . .
XMB H362 C36 . .
XMB N31 C36 C32 .
XMB C32 N31 C35 .
XMB C33 C32 H33 .
XMB H33 C33 . .
XMB C35 C32 C40 .
XMB H35 C35 . .
XMB C40 C35 N39 .
XMB H40 C40 . .
XMB N39 C40 C30 .
XMB C30 N39 H30 .
XMB H30 C30 . END
XMB N3 C4 . ADD
XMB C11 C12 . ADD
XMB C13 C16 . ADD
XMB C30 C33 . ADD
XMB N31 C34 . 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
XMB O2 C1 double 1.220 0.020
XMB N3 C1 single 1.330 0.020
XMB C1 C25 single 1.500 0.020
XMB N3 C4 single 1.455 0.020
XMB C9 N3 single 1.455 0.020
XMB C4 C5 single 1.524 0.020
XMB H41 C4 single 1.092 0.020
XMB H42 C4 single 1.092 0.020
XMB C5 S6 single 1.662 0.020
XMB H51 C5 single 1.092 0.020
XMB H52 C5 single 1.092 0.020
XMB O7 S6 double 1.436 0.020
XMB O8 S6 double 1.436 0.020
XMB S6 C10 single 1.662 0.020
XMB C10 C9 single 1.524 0.020
XMB H91 C9 single 1.092 0.020
XMB H92 C9 single 1.092 0.020
XMB H101 C10 single 1.092 0.020
XMB H102 C10 single 1.092 0.020
XMB C11 C12 double 1.390 0.020
XMB C11 C16 single 1.390 0.020
XMB H11 C11 single 1.083 0.020
XMB C15 C12 single 1.390 0.020
XMB C12 S22 single 1.595 0.020
XMB C13 C14 single 1.390 0.020
XMB C13 C16 double 1.490 0.020
XMB C18 C13 single 1.390 0.020
XMB C14 C15 double 1.390 0.020
XMB H14 C14 single 1.083 0.020
XMB H15 C15 single 1.083 0.020
XMB C16 C17 single 1.390 0.020
XMB C17 C19 double 1.390 0.020
XMB H17 C17 single 1.083 0.020
XMB C20 C18 double 1.390 0.020
XMB H18 C18 single 1.083 0.020
XMB C19 C20 single 1.390 0.020
XMB H19 C19 single 1.083 0.020
XMB CL21 C20 single 1.795 0.020
XMB O23 S22 double 1.436 0.020
XMB N24 S22 single 1.600 0.020
XMB S22 O28 double 1.436 0.020
XMB C26 N24 single 1.450 0.020
XMB H24 N24 single 1.010 0.020
XMB C25 C26 single 1.524 0.020
XMB N27 C25 single 1.450 0.020
XMB H25 C25 single 1.099 0.020
XMB H261 C26 single 1.092 0.020
XMB H262 C26 single 1.092 0.020
XMB C29 N27 single 1.450 0.020
XMB H27 N27 single 1.010 0.020
XMB C37 C29 single 1.524 0.020
XMB H291 C29 single 1.092 0.020
XMB H292 C29 single 1.092 0.020
XMB C30 C33 double 1.390 0.020
XMB C30 N39 single 1.337 0.020
XMB H30 C30 single 1.083 0.020
XMB C32 N31 single 1.405 0.020
XMB N31 C34 single 1.469 0.020
XMB N31 C36 single 1.469 0.020
XMB C33 C32 single 1.390 0.020
XMB C35 C32 double 1.390 0.020
XMB H33 C33 single 1.083 0.020
XMB C34 C38 single 1.524 0.020
XMB H341 C34 single 1.092 0.020
XMB H342 C34 single 1.092 0.020
XMB C40 C35 single 1.390 0.020
XMB H35 C35 single 1.083 0.020
XMB C36 C41 single 1.524 0.020
XMB H361 C36 single 1.092 0.020
XMB H362 C36 single 1.092 0.020
XMB C38 C37 single 1.524 0.020
XMB C41 C37 single 1.524 0.020
XMB H37 C37 single 1.099 0.020
XMB H381 C38 single 1.092 0.020
XMB H382 C38 single 1.092 0.020
XMB N39 C40 double 1.337 0.020
XMB H40 C40 single 1.083 0.020
XMB H411 C41 single 1.092 0.020
XMB H412 C41 single 1.092 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
XMB O28 S22 O23 109.500 3.000
XMB O28 S22 C12 109.500 3.000
XMB O28 S22 N24 109.500 3.000
XMB O23 S22 C12 109.500 3.000
XMB O23 S22 N24 109.500 3.000
XMB C12 S22 N24 109.500 3.000
XMB S22 C12 C15 120.000 3.000
XMB S22 C12 C11 120.000 3.000
XMB C15 C12 C11 120.000 3.000
XMB C12 C15 H15 120.000 3.000
XMB C12 C15 C14 120.000 3.000
XMB H15 C15 C14 120.000 3.000
XMB C15 C14 H14 120.000 3.000
XMB C15 C14 C13 120.000 3.000
XMB H14 C14 C13 120.000 3.000
XMB C14 C13 C18 120.000 3.000
XMB C14 C13 C16 120.000 3.000
XMB C18 C13 C16 120.000 3.000
XMB C13 C18 H18 120.000 3.000
XMB C13 C18 C20 120.000 3.000
XMB H18 C18 C20 120.000 3.000
XMB C18 C20 CL21 120.000 3.000
XMB C18 C20 C19 120.000 3.000
XMB CL21 C20 C19 120.000 3.000
XMB C20 C19 H19 120.000 3.000
XMB C20 C19 C17 120.000 3.000
XMB H19 C19 C17 120.000 3.000
XMB C19 C17 H17 120.000 3.000
XMB C19 C17 C16 120.000 3.000
XMB H17 C17 C16 120.000 3.000
XMB C17 C16 C11 120.000 3.000
XMB C17 C16 C13 120.000 3.000
XMB C11 C16 C13 120.000 3.000
XMB C16 C11 H11 120.000 3.000
XMB C16 C11 C12 120.000 3.000
XMB H11 C11 C12 120.000 3.000
XMB S22 N24 H24 120.000 3.000
XMB S22 N24 C26 120.000 3.000
XMB H24 N24 C26 118.500 3.000
XMB N24 C26 H261 109.470 3.000
XMB N24 C26 H262 109.470 3.000
XMB N24 C26 C25 110.000 3.000
XMB H261 C26 H262 107.900 3.000
XMB H261 C26 C25 109.470 3.000
XMB H262 C26 C25 109.470 3.000
XMB C26 C25 H25 108.340 3.000
XMB C26 C25 C1 109.470 3.000
XMB C26 C25 N27 110.000 3.000
XMB H25 C25 C1 108.810 3.000
XMB H25 C25 N27 108.550 3.000
XMB C1 C25 N27 111.600 3.000
XMB C25 C1 N3 116.500 3.000
XMB C25 C1 O2 120.500 3.000
XMB N3 C1 O2 123.000 3.000
XMB C1 N3 C9 127.000 3.000
XMB C1 N3 C4 127.000 3.000
XMB C9 N3 C4 120.000 3.000
XMB N3 C9 H91 109.470 3.000
XMB N3 C9 H92 109.470 3.000
XMB N3 C9 C10 105.000 3.000
XMB H91 C9 H92 107.900 3.000
XMB H91 C9 C10 109.470 3.000
XMB H92 C9 C10 109.470 3.000
XMB C9 C10 H101 109.470 3.000
XMB C9 C10 H102 109.470 3.000
XMB C9 C10 S6 109.500 3.000
XMB H101 C10 H102 107.900 3.000
XMB H101 C10 S6 109.500 3.000
XMB H102 C10 S6 109.500 3.000
XMB C10 S6 O7 109.500 3.000
XMB C10 S6 O8 109.500 3.000
XMB C10 S6 C5 109.500 3.000
XMB O7 S6 O8 109.500 3.000
XMB O7 S6 C5 109.500 3.000
XMB O8 S6 C5 109.500 3.000
XMB S6 C5 H51 109.500 3.000
XMB S6 C5 H52 109.500 3.000
XMB S6 C5 C4 109.500 3.000
XMB H51 C5 H52 107.900 3.000
XMB H51 C5 C4 109.470 3.000
XMB H52 C5 C4 109.470 3.000
XMB C5 C4 H42 109.470 3.000
XMB C5 C4 H41 109.470 3.000
XMB C5 C4 N3 105.000 3.000
XMB H42 C4 H41 107.900 3.000
XMB H42 C4 N3 109.470 3.000
XMB H41 C4 N3 109.470 3.000
XMB C25 N27 H27 118.500 3.000
XMB C25 N27 C29 120.000 3.000
XMB H27 N27 C29 118.500 3.000
XMB N27 C29 H291 109.470 3.000
XMB N27 C29 H292 109.470 3.000
XMB N27 C29 C37 110.000 3.000
XMB H291 C29 H292 107.900 3.000
XMB H291 C29 C37 109.470 3.000
XMB H292 C29 C37 109.470 3.000
XMB C29 C37 H37 108.340 3.000
XMB C29 C37 C38 109.470 3.000
XMB C29 C37 C41 109.470 3.000
XMB H37 C37 C38 108.340 3.000
XMB H37 C37 C41 108.340 3.000
XMB C38 C37 C41 109.470 3.000
XMB C37 C38 H381 109.470 3.000
XMB C37 C38 H382 109.470 3.000
XMB C37 C38 C34 111.000 3.000
XMB H381 C38 H382 107.900 3.000
XMB H381 C38 C34 109.470 3.000
XMB H382 C38 C34 109.470 3.000
XMB C38 C34 H342 109.470 3.000
XMB C38 C34 H341 109.470 3.000
XMB C38 C34 N31 109.470 3.000
XMB H342 C34 H341 107.900 3.000
XMB H342 C34 N31 109.470 3.000
XMB H341 C34 N31 109.470 3.000
XMB C37 C41 H411 109.470 3.000
XMB C37 C41 H412 109.470 3.000
XMB C37 C41 C36 111.000 3.000
XMB H411 C41 H412 107.900 3.000
XMB H411 C41 C36 109.470 3.000
XMB H412 C41 C36 109.470 3.000
XMB C41 C36 H361 109.470 3.000
XMB C41 C36 H362 109.470 3.000
XMB C41 C36 N31 109.470 3.000
XMB H361 C36 H362 107.900 3.000
XMB H361 C36 N31 109.470 3.000
XMB H362 C36 N31 109.470 3.000
XMB C36 N31 C32 109.500 3.000
XMB C36 N31 C34 109.470 3.000
XMB C32 N31 C34 109.500 3.000
XMB N31 C32 C33 120.000 3.000
XMB N31 C32 C35 120.000 3.000
XMB C33 C32 C35 120.000 3.000
XMB C32 C33 H33 120.000 3.000
XMB C32 C33 C30 120.000 3.000
XMB H33 C33 C30 120.000 3.000
XMB C32 C35 H35 120.000 3.000
XMB C32 C35 C40 120.000 3.000
XMB H35 C35 C40 120.000 3.000
XMB C35 C40 H40 120.000 3.000
XMB C35 C40 N39 120.000 3.000
XMB H40 C40 N39 120.000 3.000
XMB C40 N39 C30 120.000 3.000
XMB N39 C30 H30 120.000 3.000
XMB N39 C30 C33 120.000 3.000
XMB H30 C30 C33 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
XMB var_1 O28 S22 C12 C15 157.389 20.000 1
XMB CONST_1 S22 C12 C15 C14 180.000 0.000 0
XMB CONST_2 C12 C15 C14 C13 0.000 0.000 0
XMB CONST_3 C15 C14 C13 C18 180.000 0.000 0
XMB CONST_4 C14 C13 C16 C17 180.000 0.000 0
XMB CONST_5 C14 C13 C18 C20 180.000 0.000 0
XMB CONST_6 C13 C18 C20 C19 0.000 0.000 0
XMB CONST_7 C18 C20 C19 C17 0.000 0.000 0
XMB CONST_8 C20 C19 C17 C16 0.000 0.000 0
XMB CONST_9 C19 C17 C16 C11 180.000 0.000 0
XMB CONST_10 C17 C16 C11 C12 180.000 0.000 0
XMB CONST_11 C16 C11 C12 S22 180.000 0.000 0
XMB var_2 O28 S22 N24 C26 177.585 20.000 1
XMB var_3 S22 N24 C26 C25 165.017 20.000 3
XMB var_4 N24 C26 C25 N27 -57.189 20.000 3
XMB var_5 C26 C25 C1 O2 94.342 20.000 3
XMB CONST_12 C25 C1 N3 C9 0.000 0.000 0
XMB var_6 C1 N3 C4 C5 120.000 20.000 1
XMB var_7 C1 N3 C9 C10 -120.000 20.000 1
XMB var_8 N3 C9 C10 S6 -60.000 20.000 3
XMB var_9 C9 C10 S6 C5 60.000 20.000 1
XMB var_10 C10 S6 C5 C4 -60.000 20.000 1
XMB var_11 S6 C5 C4 N3 60.000 20.000 3
XMB var_12 C26 C25 N27 C29 155.016 20.000 3
XMB var_13 C25 N27 C29 C37 -179.974 20.000 3
XMB var_14 N27 C29 C37 C41 -65.552 20.000 3
XMB var_15 C29 C37 C38 C34 180.000 20.000 3
XMB var_16 C37 C38 C34 N31 -60.000 20.000 3
XMB var_17 C29 C37 C41 C36 180.000 20.000 3
XMB var_18 C37 C41 C36 N31 60.000 20.000 3
XMB var_19 C41 C36 N31 C32 180.000 20.000 1
XMB var_20 C36 N31 C34 C38 60.000 20.000 1
XMB var_21 C36 N31 C32 C35 114.220 20.000 1
XMB CONST_13 N31 C32 C33 C30 180.000 0.000 0
XMB CONST_14 N31 C32 C35 C40 180.000 0.000 0
XMB CONST_15 C32 C35 C40 N39 0.000 0.000 0
XMB CONST_16 C35 C40 N39 C30 0.000 0.000 0
XMB CONST_17 C40 N39 C30 C33 0.000 0.000 0
XMB CONST_18 N39 C30 C33 C32 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
XMB chir_01 S6 C5 O7 O8 positiv
XMB chir_02 S22 C12 O23 N24 positiv
XMB chir_03 C25 C1 C26 N27 positiv
XMB chir_04 N31 C32 C34 C36 negativ
XMB chir_05 C37 C29 C38 C41 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
XMB plan-1 C1 0.020
XMB plan-1 O2 0.020
XMB plan-1 N3 0.020
XMB plan-1 C25 0.020
XMB plan-2 N3 0.020
XMB plan-2 C1 0.020
XMB plan-2 C4 0.020
XMB plan-2 C9 0.020
XMB plan-3 C11 0.020
XMB plan-3 C12 0.020
XMB plan-3 C16 0.020
XMB plan-3 H11 0.020
XMB plan-3 C14 0.020
XMB plan-3 C15 0.020
XMB plan-3 S22 0.020
XMB plan-3 C13 0.020
XMB plan-3 H14 0.020
XMB plan-3 H15 0.020
XMB plan-3 C17 0.020
XMB plan-3 C19 0.020
XMB plan-3 H17 0.020
XMB plan-3 C20 0.020
XMB plan-3 H19 0.020
XMB plan-3 C18 0.020
XMB plan-3 CL21 0.020
XMB plan-3 H18 0.020
XMB plan-4 N24 0.020
XMB plan-4 S22 0.020
XMB plan-4 C26 0.020
XMB plan-4 H24 0.020
XMB plan-5 N27 0.020
XMB plan-5 C25 0.020
XMB plan-5 C29 0.020
XMB plan-5 H27 0.020
XMB plan-6 C30 0.020
XMB plan-6 C33 0.020
XMB plan-6 N39 0.020
XMB plan-6 H30 0.020
XMB plan-6 C32 0.020
XMB plan-6 C35 0.020
XMB plan-6 C40 0.020
XMB plan-6 N31 0.020
XMB plan-6 H33 0.020
XMB plan-6 H35 0.020
XMB plan-6 H40 0.020
# ------------------------------------------------------
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