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
|
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
AR9 AR9 '(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-di' non-polymer 76 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AR9
#
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
AR9 O61 O O 0.000 0.000 0.000 0.000
AR9 C60 C C 0.000 -0.410 0.117 1.136
AR9 N62 N NH1 0.000 0.460 0.228 2.159
AR9 HN62 H H 0.000 0.119 0.326 3.104
AR9 C64 C CH2 0.000 1.902 0.206 1.899
AR9 H64 H H 0.000 2.164 1.033 1.237
AR9 H64A H H 0.000 2.171 -0.739 1.423
AR9 C67 C CH2 0.000 2.660 0.347 3.220
AR9 H67 H H 0.000 2.395 -0.481 3.881
AR9 H67A H H 0.000 2.389 1.292 3.695
AR9 C70 C CH2 0.000 4.166 0.324 2.950
AR9 H70 H H 0.000 4.429 1.152 2.287
AR9 H70A H H 0.000 4.435 -0.621 2.473
AR9 C73 C CH3 0.000 4.925 0.465 4.270
AR9 H73B H H 0.000 5.969 0.449 4.086
AR9 H73A H H 0.000 4.666 1.383 4.734
AR9 H73 H H 0.000 4.671 -0.337 4.915
AR9 C54 C CH1 0.000 -1.893 0.140 1.403
AR9 H54 H H 0.000 -2.165 1.091 1.881
AR9 C56 C CH3 0.000 -2.262 -1.020 2.329
AR9 H56B H H 0.000 -3.266 -0.913 2.650
AR9 H56A H H 0.000 -2.155 -1.937 1.808
AR9 H56 H H 0.000 -1.621 -1.018 3.172
AR9 C51 C CH2 0.000 -2.652 -0.001 0.082
AR9 H51 H H 0.000 -2.432 -0.975 -0.361
AR9 H51A H H 0.000 -2.338 0.789 -0.604
AR9 C47 C CH1 0.000 -4.155 0.115 0.341
AR9 H47 H H 0.000 -4.362 1.047 0.886
AR9 O49 O OH1 0.000 -4.591 -1.000 1.122
AR9 HO49 H H 0.000 -4.487 -1.812 0.609
AR9 C3 C CH1 0.000 -4.906 0.127 -0.996
AR9 H3 H H 0.000 -5.990 0.090 -0.823
AR9 C5 C CH2 0.000 -4.458 -1.094 -1.812
AR9 H5 H H 0.000 -3.384 -1.240 -1.677
AR9 H5A H H 0.000 -4.670 -0.916 -2.868
AR9 C8 C CH1 0.000 -5.206 -2.341 -1.344
AR9 H8 H H 0.000 -5.887 -2.076 -0.522
AR9 C43 C CH3 0.000 -4.200 -3.389 -0.860
AR9 H43B H H 0.000 -4.717 -4.197 -0.410
AR9 H43A H H 0.000 -3.638 -3.748 -1.684
AR9 H43 H H 0.000 -3.545 -2.952 -0.151
AR9 C10 C CH2 0.000 -6.010 -2.921 -2.511
AR9 H10 H H 0.000 -5.395 -3.643 -3.051
AR9 H10A H H 0.000 -6.300 -2.114 -3.187
AR9 C13 C CH2 0.000 -7.264 -3.616 -1.975
AR9 H13 H H 0.000 -7.461 -3.275 -0.956
AR9 H13A H H 0.000 -7.108 -4.697 -1.972
AR9 C16 C CH2 0.000 -8.457 -3.272 -2.870
AR9 H16 H H 0.000 -9.045 -4.174 -3.055
AR9 H16A H H 0.000 -8.097 -2.873 -3.820
AR9 C19 C CH2 0.000 -9.331 -2.227 -2.174
AR9 H19 H H 0.000 -8.802 -1.831 -1.304
AR9 H19A H H 0.000 -10.266 -2.690 -1.850
AR9 C22 C CH2 0.000 -9.635 -1.087 -3.149
AR9 H22 H H 0.000 -10.318 -1.443 -3.924
AR9 H22A H H 0.000 -8.707 -0.747 -3.613
AR9 C25 C CH2 0.000 -10.283 0.073 -2.390
AR9 H25 H H 0.000 -10.219 -0.116 -1.316
AR9 H25A H H 0.000 -11.333 0.155 -2.681
AR9 C28 C CH2 0.000 -9.556 1.375 -2.725
AR9 H28 H H 0.000 -10.195 2.223 -2.470
AR9 H28A H H 0.000 -9.330 1.399 -3.793
AR9 C31 C C 0.000 -8.267 1.454 -1.931
AR9 O42 O O 0.000 -7.916 0.492 -1.291
AR9 N32 N NH1 0.000 -7.566 2.618 -2.023
AR9 HN32 H H 0.000 -7.812 3.292 -2.733
AR9 C34 C CH1 0.000 -6.456 2.908 -1.102
AR9 H34 H H 0.000 -6.428 4.003 -1.013
AR9 C38 C CH3 0.000 -6.673 2.393 0.309
AR9 H38B H H 0.000 -5.886 2.730 0.931
AR9 H38A H H 0.000 -7.596 2.756 0.678
AR9 H38 H H 0.000 -6.688 1.335 0.298
AR9 C36 C C 0.000 -5.141 2.525 -1.699
AR9 O37 O O 0.000 -4.502 3.444 -2.233
AR9 N1 N NH1 0.000 -4.557 1.333 -1.735
AR9 HN1 H H 0.000 -3.765 1.252 -2.357
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
AR9 O61 n/a C60 START
AR9 C60 O61 C54 .
AR9 N62 C60 C64 .
AR9 HN62 N62 . .
AR9 C64 N62 C67 .
AR9 H64 C64 . .
AR9 H64A C64 . .
AR9 C67 C64 C70 .
AR9 H67 C67 . .
AR9 H67A C67 . .
AR9 C70 C67 C73 .
AR9 H70 C70 . .
AR9 H70A C70 . .
AR9 C73 C70 H73 .
AR9 H73B C73 . .
AR9 H73A C73 . .
AR9 H73 C73 . .
AR9 C54 C60 C51 .
AR9 H54 C54 . .
AR9 C56 C54 H56 .
AR9 H56B C56 . .
AR9 H56A C56 . .
AR9 H56 C56 . .
AR9 C51 C54 C47 .
AR9 H51 C51 . .
AR9 H51A C51 . .
AR9 C47 C51 C3 .
AR9 H47 C47 . .
AR9 O49 C47 HO49 .
AR9 HO49 O49 . .
AR9 C3 C47 C5 .
AR9 H3 C3 . .
AR9 C5 C3 C8 .
AR9 H5 C5 . .
AR9 H5A C5 . .
AR9 C8 C5 C10 .
AR9 H8 C8 . .
AR9 C43 C8 H43 .
AR9 H43B C43 . .
AR9 H43A C43 . .
AR9 H43 C43 . .
AR9 C10 C8 C13 .
AR9 H10 C10 . .
AR9 H10A C10 . .
AR9 C13 C10 C16 .
AR9 H13 C13 . .
AR9 H13A C13 . .
AR9 C16 C13 C19 .
AR9 H16 C16 . .
AR9 H16A C16 . .
AR9 C19 C16 C22 .
AR9 H19 C19 . .
AR9 H19A C19 . .
AR9 C22 C19 C25 .
AR9 H22 C22 . .
AR9 H22A C22 . .
AR9 C25 C22 C28 .
AR9 H25 C25 . .
AR9 H25A C25 . .
AR9 C28 C25 C31 .
AR9 H28 C28 . .
AR9 H28A C28 . .
AR9 C31 C28 N32 .
AR9 O42 C31 . .
AR9 N32 C31 C34 .
AR9 HN32 N32 . .
AR9 C34 N32 C36 .
AR9 H34 C34 . .
AR9 C38 C34 H38 .
AR9 H38B C38 . .
AR9 H38A C38 . .
AR9 H38 C38 . .
AR9 C36 C34 N1 .
AR9 O37 C36 . .
AR9 N1 C36 HN1 .
AR9 HN1 N1 . END
AR9 N1 C3 . 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
AR9 N1 C3 single 1.450 0.020
AR9 N1 C36 single 1.330 0.020
AR9 C5 C3 single 1.524 0.020
AR9 C3 C47 single 1.524 0.020
AR9 C8 C5 single 1.524 0.020
AR9 C10 C8 single 1.524 0.020
AR9 C43 C8 single 1.524 0.020
AR9 C13 C10 single 1.524 0.020
AR9 C16 C13 single 1.524 0.020
AR9 C19 C16 single 1.524 0.020
AR9 C22 C19 single 1.524 0.020
AR9 C25 C22 single 1.524 0.020
AR9 C28 C25 single 1.524 0.020
AR9 C31 C28 single 1.510 0.020
AR9 N32 C31 single 1.330 0.020
AR9 O42 C31 double 1.220 0.020
AR9 C34 N32 single 1.450 0.020
AR9 C36 C34 single 1.500 0.020
AR9 C38 C34 single 1.524 0.020
AR9 O37 C36 double 1.220 0.020
AR9 O49 C47 single 1.432 0.020
AR9 C47 C51 single 1.524 0.020
AR9 C51 C54 single 1.524 0.020
AR9 C56 C54 single 1.524 0.020
AR9 C54 C60 single 1.500 0.020
AR9 C60 O61 double 1.220 0.020
AR9 N62 C60 single 1.330 0.020
AR9 C64 N62 single 1.450 0.020
AR9 C67 C64 single 1.524 0.020
AR9 C70 C67 single 1.524 0.020
AR9 C73 C70 single 1.513 0.020
AR9 HN1 N1 single 1.010 0.020
AR9 H3 C3 single 1.099 0.020
AR9 H5 C5 single 1.092 0.020
AR9 H5A C5 single 1.092 0.020
AR9 H8 C8 single 1.099 0.020
AR9 H10 C10 single 1.092 0.020
AR9 H10A C10 single 1.092 0.020
AR9 H13 C13 single 1.092 0.020
AR9 H13A C13 single 1.092 0.020
AR9 H16 C16 single 1.092 0.020
AR9 H16A C16 single 1.092 0.020
AR9 H19 C19 single 1.092 0.020
AR9 H19A C19 single 1.092 0.020
AR9 H22 C22 single 1.092 0.020
AR9 H22A C22 single 1.092 0.020
AR9 H25 C25 single 1.092 0.020
AR9 H25A C25 single 1.092 0.020
AR9 H28 C28 single 1.092 0.020
AR9 H28A C28 single 1.092 0.020
AR9 HN32 N32 single 1.010 0.020
AR9 H34 C34 single 1.099 0.020
AR9 H38 C38 single 1.059 0.020
AR9 H38A C38 single 1.059 0.020
AR9 H38B C38 single 1.059 0.020
AR9 H43 C43 single 1.059 0.020
AR9 H43A C43 single 1.059 0.020
AR9 H43B C43 single 1.059 0.020
AR9 H47 C47 single 1.099 0.020
AR9 HO49 O49 single 0.967 0.020
AR9 H51 C51 single 1.092 0.020
AR9 H51A C51 single 1.092 0.020
AR9 H54 C54 single 1.099 0.020
AR9 H56 C56 single 1.059 0.020
AR9 H56A C56 single 1.059 0.020
AR9 H56B C56 single 1.059 0.020
AR9 HN62 N62 single 1.010 0.020
AR9 H64 C64 single 1.092 0.020
AR9 H64A C64 single 1.092 0.020
AR9 H67 C67 single 1.092 0.020
AR9 H67A C67 single 1.092 0.020
AR9 H70 C70 single 1.092 0.020
AR9 H70A C70 single 1.092 0.020
AR9 H73 C73 single 1.059 0.020
AR9 H73A C73 single 1.059 0.020
AR9 H73B C73 single 1.059 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
AR9 O61 C60 N62 123.000 3.000
AR9 O61 C60 C54 120.500 3.000
AR9 N62 C60 C54 116.500 3.000
AR9 C60 N62 HN62 120.000 3.000
AR9 C60 N62 C64 121.500 3.000
AR9 HN62 N62 C64 118.500 3.000
AR9 N62 C64 H64 109.470 3.000
AR9 N62 C64 H64A 109.470 3.000
AR9 N62 C64 C67 112.000 3.000
AR9 H64 C64 H64A 107.900 3.000
AR9 H64 C64 C67 109.470 3.000
AR9 H64A C64 C67 109.470 3.000
AR9 C64 C67 H67 109.470 3.000
AR9 C64 C67 H67A 109.470 3.000
AR9 C64 C67 C70 111.000 3.000
AR9 H67 C67 H67A 107.900 3.000
AR9 H67 C67 C70 109.470 3.000
AR9 H67A C67 C70 109.470 3.000
AR9 C67 C70 H70 109.470 3.000
AR9 C67 C70 H70A 109.470 3.000
AR9 C67 C70 C73 111.000 3.000
AR9 H70 C70 H70A 107.900 3.000
AR9 H70 C70 C73 109.470 3.000
AR9 H70A C70 C73 109.470 3.000
AR9 C70 C73 H73B 109.470 3.000
AR9 C70 C73 H73A 109.470 3.000
AR9 C70 C73 H73 109.470 3.000
AR9 H73B C73 H73A 109.470 3.000
AR9 H73B C73 H73 109.470 3.000
AR9 H73A C73 H73 109.470 3.000
AR9 C60 C54 H54 108.810 3.000
AR9 C60 C54 C56 109.470 3.000
AR9 C60 C54 C51 109.470 3.000
AR9 H54 C54 C56 108.340 3.000
AR9 H54 C54 C51 108.340 3.000
AR9 C56 C54 C51 111.000 3.000
AR9 C54 C56 H56B 109.470 3.000
AR9 C54 C56 H56A 109.470 3.000
AR9 C54 C56 H56 109.470 3.000
AR9 H56B C56 H56A 109.470 3.000
AR9 H56B C56 H56 109.470 3.000
AR9 H56A C56 H56 109.470 3.000
AR9 C54 C51 H51 109.470 3.000
AR9 C54 C51 H51A 109.470 3.000
AR9 C54 C51 C47 111.000 3.000
AR9 H51 C51 H51A 107.900 3.000
AR9 H51 C51 C47 109.470 3.000
AR9 H51A C51 C47 109.470 3.000
AR9 C51 C47 H47 108.340 3.000
AR9 C51 C47 O49 109.470 3.000
AR9 C51 C47 C3 111.000 3.000
AR9 H47 C47 O49 109.470 3.000
AR9 H47 C47 C3 108.340 3.000
AR9 O49 C47 C3 109.470 3.000
AR9 C47 O49 HO49 109.470 3.000
AR9 C47 C3 H3 108.340 3.000
AR9 C47 C3 C5 111.000 3.000
AR9 C47 C3 N1 110.000 3.000
AR9 H3 C3 C5 108.340 3.000
AR9 H3 C3 N1 108.550 3.000
AR9 C5 C3 N1 110.000 3.000
AR9 C3 C5 H5 109.470 3.000
AR9 C3 C5 H5A 109.470 3.000
AR9 C3 C5 C8 111.000 3.000
AR9 H5 C5 H5A 107.900 3.000
AR9 H5 C5 C8 109.470 3.000
AR9 H5A C5 C8 109.470 3.000
AR9 C5 C8 H8 108.340 3.000
AR9 C5 C8 C43 111.000 3.000
AR9 C5 C8 C10 109.470 3.000
AR9 H8 C8 C43 108.340 3.000
AR9 H8 C8 C10 108.340 3.000
AR9 C43 C8 C10 111.000 3.000
AR9 C8 C43 H43B 109.470 3.000
AR9 C8 C43 H43A 109.470 3.000
AR9 C8 C43 H43 109.470 3.000
AR9 H43B C43 H43A 109.470 3.000
AR9 H43B C43 H43 109.470 3.000
AR9 H43A C43 H43 109.470 3.000
AR9 C8 C10 H10 109.470 3.000
AR9 C8 C10 H10A 109.470 3.000
AR9 C8 C10 C13 111.000 3.000
AR9 H10 C10 H10A 107.900 3.000
AR9 H10 C10 C13 109.470 3.000
AR9 H10A C10 C13 109.470 3.000
AR9 C10 C13 H13 109.470 3.000
AR9 C10 C13 H13A 109.470 3.000
AR9 C10 C13 C16 111.000 3.000
AR9 H13 C13 H13A 107.900 3.000
AR9 H13 C13 C16 109.470 3.000
AR9 H13A C13 C16 109.470 3.000
AR9 C13 C16 H16 109.470 3.000
AR9 C13 C16 H16A 109.470 3.000
AR9 C13 C16 C19 111.000 3.000
AR9 H16 C16 H16A 107.900 3.000
AR9 H16 C16 C19 109.470 3.000
AR9 H16A C16 C19 109.470 3.000
AR9 C16 C19 H19 109.470 3.000
AR9 C16 C19 H19A 109.470 3.000
AR9 C16 C19 C22 111.000 3.000
AR9 H19 C19 H19A 107.900 3.000
AR9 H19 C19 C22 109.470 3.000
AR9 H19A C19 C22 109.470 3.000
AR9 C19 C22 H22 109.470 3.000
AR9 C19 C22 H22A 109.470 3.000
AR9 C19 C22 C25 111.000 3.000
AR9 H22 C22 H22A 107.900 3.000
AR9 H22 C22 C25 109.470 3.000
AR9 H22A C22 C25 109.470 3.000
AR9 C22 C25 H25 109.470 3.000
AR9 C22 C25 H25A 109.470 3.000
AR9 C22 C25 C28 111.000 3.000
AR9 H25 C25 H25A 107.900 3.000
AR9 H25 C25 C28 109.470 3.000
AR9 H25A C25 C28 109.470 3.000
AR9 C25 C28 H28 109.470 3.000
AR9 C25 C28 H28A 109.470 3.000
AR9 C25 C28 C31 109.470 3.000
AR9 H28 C28 H28A 107.900 3.000
AR9 H28 C28 C31 109.470 3.000
AR9 H28A C28 C31 109.470 3.000
AR9 C28 C31 O42 120.500 3.000
AR9 C28 C31 N32 116.500 3.000
AR9 O42 C31 N32 123.000 3.000
AR9 C31 N32 HN32 120.000 3.000
AR9 C31 N32 C34 121.500 3.000
AR9 HN32 N32 C34 118.500 3.000
AR9 N32 C34 H34 108.550 3.000
AR9 N32 C34 C38 110.000 3.000
AR9 N32 C34 C36 111.600 3.000
AR9 H34 C34 C38 108.340 3.000
AR9 H34 C34 C36 108.810 3.000
AR9 C38 C34 C36 109.470 3.000
AR9 C34 C38 H38B 109.470 3.000
AR9 C34 C38 H38A 109.470 3.000
AR9 C34 C38 H38 109.470 3.000
AR9 H38B C38 H38A 109.470 3.000
AR9 H38B C38 H38 109.470 3.000
AR9 H38A C38 H38 109.470 3.000
AR9 C34 C36 O37 120.500 3.000
AR9 C34 C36 N1 116.500 3.000
AR9 O37 C36 N1 123.000 3.000
AR9 C36 N1 HN1 120.000 3.000
AR9 C36 N1 C3 121.500 3.000
AR9 HN1 N1 C3 118.500 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
AR9 CONST_1 O61 C60 N62 C64 0.000 0.000 0
AR9 var_1 C60 N62 C64 C67 -179.989 20.000 3
AR9 var_2 N62 C64 C67 C70 -179.997 20.000 3
AR9 var_3 C64 C67 C70 C73 180.000 20.000 3
AR9 var_4 C67 C70 C73 H73 59.956 20.000 3
AR9 var_5 O61 C60 C54 C51 0.029 20.000 3
AR9 var_6 C60 C54 C56 H56 50.437 20.000 3
AR9 var_7 C60 C54 C51 C47 -176.285 20.000 3
AR9 var_8 C54 C51 C47 C3 173.860 20.000 3
AR9 var_9 C51 C47 O49 HO49 -65.402 20.000 1
AR9 var_10 C51 C47 C3 C5 52.762 20.000 3
AR9 var_11 C47 C3 C5 C8 80.823 20.000 3
AR9 var_12 C3 C5 C8 C10 119.709 20.000 3
AR9 var_13 C5 C8 C43 H43 52.070 20.000 3
AR9 var_14 C5 C8 C10 C13 -149.784 20.000 3
AR9 var_15 C8 C10 C13 C16 137.837 20.000 3
AR9 var_16 C10 C13 C16 C19 -103.430 20.000 3
AR9 var_17 C13 C16 C19 C22 131.053 20.000 3
AR9 var_18 C16 C19 C22 C25 -169.650 20.000 3
AR9 var_19 C19 C22 C25 C28 129.719 20.000 3
AR9 var_20 C22 C25 C28 C31 -78.780 20.000 3
AR9 var_21 C25 C28 C31 N32 -173.891 20.000 3
AR9 CONST_2 C28 C31 N32 C34 180.000 0.000 0
AR9 var_22 C31 N32 C34 C36 95.272 20.000 3
AR9 var_23 N32 C34 C38 H38 66.098 20.000 3
AR9 var_24 N32 C34 C36 N1 -82.863 20.000 3
AR9 CONST_3 C34 C36 N1 C3 0.000 0.000 0
AR9 var_25 C36 N1 C3 C47 -89.403 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
AR9 chir_01 C3 N1 C5 C47 negativ
AR9 chir_02 C8 C5 C10 C43 negativ
AR9 chir_03 C34 N32 C36 C38 positiv
AR9 chir_04 C47 C3 O49 C51 negativ
AR9 chir_05 C54 C51 C56 C60 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
AR9 plan-1 N1 0.020
AR9 plan-1 C3 0.020
AR9 plan-1 C36 0.020
AR9 plan-1 HN1 0.020
AR9 plan-2 C31 0.020
AR9 plan-2 C28 0.020
AR9 plan-2 N32 0.020
AR9 plan-2 O42 0.020
AR9 plan-2 HN32 0.020
AR9 plan-3 N32 0.020
AR9 plan-3 C31 0.020
AR9 plan-3 C34 0.020
AR9 plan-3 HN32 0.020
AR9 plan-4 C36 0.020
AR9 plan-4 N1 0.020
AR9 plan-4 C34 0.020
AR9 plan-4 O37 0.020
AR9 plan-4 HN1 0.020
AR9 plan-5 C60 0.020
AR9 plan-5 C54 0.020
AR9 plan-5 O61 0.020
AR9 plan-5 N62 0.020
AR9 plan-5 HN62 0.020
AR9 plan-6 N62 0.020
AR9 plan-6 C60 0.020
AR9 plan-6 C64 0.020
AR9 plan-6 HN62 0.020
# ------------------------------------------------------
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