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
|
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
AM5 AM5 '4-methyl-N~3~-(2-{[4-(4-methylpipera' non-polymer 73 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AM5
#
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
AM5 O1 O O 0.000 0.000 0.000 0.000
AM5 C11 C C 0.000 0.322 -0.911 -0.736
AM5 N3 N NH1 0.000 1.572 -0.964 -1.237
AM5 HN3 H H 0.000 1.861 -1.756 -1.792
AM5 C14 C CR6 0.000 2.469 0.080 -0.987
AM5 C16 C CR16 0.000 3.387 0.456 -1.960
AM5 H16 H H 0.000 3.412 -0.061 -2.911
AM5 C17 C CR6 0.000 4.268 1.490 -1.712
AM5 C20 C CT 0.000 5.259 1.903 -2.770
AM5 F2 F F 0.000 4.574 2.316 -3.916
AM5 F3 F F 0.000 6.085 0.818 -3.085
AM5 F1 F F 0.000 6.041 2.959 -2.288
AM5 C18 C CR16 0.000 4.245 2.143 -0.494
AM5 H18 H H 0.000 4.940 2.951 -0.301
AM5 C19 C CR16 0.000 3.336 1.768 0.478
AM5 H19 H H 0.000 3.320 2.282 1.431
AM5 C15 C CR16 0.000 2.448 0.738 0.234
AM5 H15 H H 0.000 1.737 0.444 0.996
AM5 C10 C CR6 0.000 -0.657 -1.964 -1.081
AM5 C9 C CR16 0.000 -0.288 -3.013 -1.927
AM5 H9 H H 0.000 0.716 -3.055 -2.330
AM5 C12 C CR16 0.000 -1.950 -1.912 -0.564
AM5 H12 H H 0.000 -2.241 -1.101 0.092
AM5 C13 C CR6 0.000 -2.867 -2.907 -0.894
AM5 C21 C CR6 0.000 -2.485 -3.951 -1.741
AM5 C22 C CH3 0.000 -3.474 -5.030 -2.099
AM5 H22B H H 0.000 -4.435 -4.601 -2.221
AM5 H22A H H 0.000 -3.178 -5.495 -3.003
AM5 H22 H H 0.000 -3.506 -5.751 -1.325
AM5 C7 C CR16 0.000 -1.202 -3.997 -2.250
AM5 H7 H H 0.000 -0.911 -4.808 -2.906
AM5 C8 C C 0.000 -4.240 -2.861 -0.350
AM5 O2 O O 0.000 -5.003 -3.788 -0.542
AM5 N6 N NH1 0.000 -4.648 -1.789 0.360
AM5 HN6 H H 0.000 -4.041 -0.988 0.457
AM5 C24 C CR6 0.000 -5.913 -1.788 0.961
AM5 C23 C CR16 0.000 -6.473 -2.967 1.445
AM5 H23 H H 0.000 -5.937 -3.904 1.362
AM5 C25 C CR16 0.000 -6.639 -0.607 1.090
AM5 H25 H H 0.000 -6.234 0.329 0.726
AM5 N4 N NRD6 0.000 -7.830 -0.643 1.664
AM5 C26 C CR6 0.000 -8.332 -1.784 2.114
AM5 N1 N NRD6 0.000 -7.669 -2.926 2.008
AM5 N7 N NH1 0.000 -9.584 -1.783 2.709
AM5 HN7 H H 0.000 -9.944 -2.627 3.131
AM5 C5 C CR6 0.000 -10.351 -0.610 2.725
AM5 C31 C CR16 0.000 -11.182 -0.339 3.804
AM5 H31 H H 0.000 -11.237 -1.033 4.633
AM5 C27 C CR16 0.000 -11.938 0.818 3.820
AM5 H27 H H 0.000 -12.586 1.029 4.662
AM5 C30 C CR16 0.000 -10.280 0.281 1.662
AM5 H30 H H 0.000 -9.632 0.069 0.821
AM5 C29 C CR16 0.000 -11.035 1.436 1.678
AM5 H29 H H 0.000 -10.979 2.130 0.849
AM5 C28 C CR6 0.000 -11.867 1.708 2.757
AM5 N5 N NT 0.000 -12.633 2.878 2.773
AM5 C6 C CH2 0.000 -14.060 2.571 2.939
AM5 H6 H H 0.000 -14.204 1.992 3.853
AM5 H6A H H 0.000 -14.411 1.992 2.083
AM5 C1 C CH2 0.000 -14.853 3.878 3.031
AM5 H1A H H 0.000 -14.521 4.445 3.904
AM5 H1 H H 0.000 -15.917 3.653 3.128
AM5 C4 C CH2 0.000 -12.407 3.673 1.556
AM5 H4 H H 0.000 -12.738 3.105 0.684
AM5 H4A H H 0.000 -11.342 3.897 1.461
AM5 C3 C CH2 0.000 -13.199 4.978 1.649
AM5 H3 H H 0.000 -13.054 5.558 0.734
AM5 H3A H H 0.000 -12.848 5.558 2.505
AM5 N2 N NT 0.000 -14.626 4.672 1.815
AM5 C2 C CH3 0.000 -15.431 5.900 1.831
AM5 H2B H H 0.000 -15.250 6.453 0.946
AM5 H2A H H 0.000 -16.458 5.649 1.887
AM5 H2 H H 0.000 -15.164 6.485 2.673
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
AM5 O1 n/a C11 START
AM5 C11 O1 C10 .
AM5 N3 C11 C14 .
AM5 HN3 N3 . .
AM5 C14 N3 C16 .
AM5 C16 C14 C17 .
AM5 H16 C16 . .
AM5 C17 C16 C18 .
AM5 C20 C17 F1 .
AM5 F2 C20 . .
AM5 F3 C20 . .
AM5 F1 C20 . .
AM5 C18 C17 C19 .
AM5 H18 C18 . .
AM5 C19 C18 C15 .
AM5 H19 C19 . .
AM5 C15 C19 H15 .
AM5 H15 C15 . .
AM5 C10 C11 C12 .
AM5 C9 C10 H9 .
AM5 H9 C9 . .
AM5 C12 C10 C13 .
AM5 H12 C12 . .
AM5 C13 C12 C8 .
AM5 C21 C13 C7 .
AM5 C22 C21 H22 .
AM5 H22B C22 . .
AM5 H22A C22 . .
AM5 H22 C22 . .
AM5 C7 C21 H7 .
AM5 H7 C7 . .
AM5 C8 C13 N6 .
AM5 O2 C8 . .
AM5 N6 C8 C24 .
AM5 HN6 N6 . .
AM5 C24 N6 C25 .
AM5 C23 C24 H23 .
AM5 H23 C23 . .
AM5 C25 C24 N4 .
AM5 H25 C25 . .
AM5 N4 C25 C26 .
AM5 C26 N4 N7 .
AM5 N1 C26 . .
AM5 N7 C26 C5 .
AM5 HN7 N7 . .
AM5 C5 N7 C30 .
AM5 C31 C5 C27 .
AM5 H31 C31 . .
AM5 C27 C31 H27 .
AM5 H27 C27 . .
AM5 C30 C5 C29 .
AM5 H30 C30 . .
AM5 C29 C30 C28 .
AM5 H29 C29 . .
AM5 C28 C29 N5 .
AM5 N5 C28 C4 .
AM5 C6 N5 C1 .
AM5 H6 C6 . .
AM5 H6A C6 . .
AM5 C1 C6 H1 .
AM5 H1A C1 . .
AM5 H1 C1 . .
AM5 C4 N5 C3 .
AM5 H4 C4 . .
AM5 H4A C4 . .
AM5 C3 C4 N2 .
AM5 H3 C3 . .
AM5 H3A C3 . .
AM5 N2 C3 C2 .
AM5 C2 N2 H2 .
AM5 H2B C2 . .
AM5 H2A C2 . .
AM5 H2 C2 . END
AM5 C7 C9 . ADD
AM5 C14 C15 . ADD
AM5 N1 C23 . ADD
AM5 C27 C28 . ADD
AM5 C1 N2 . 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
AM5 C7 C9 double 1.390 0.020
AM5 C7 C21 single 1.390 0.020
AM5 C9 C10 single 1.390 0.020
AM5 C10 C11 single 1.500 0.020
AM5 C12 C10 double 1.390 0.020
AM5 N3 C11 single 1.330 0.020
AM5 C11 O1 double 1.220 0.020
AM5 C14 N3 single 1.350 0.020
AM5 C14 C15 double 1.390 0.020
AM5 C16 C14 single 1.390 0.020
AM5 C15 C19 single 1.390 0.020
AM5 C19 C18 double 1.390 0.020
AM5 C18 C17 single 1.390 0.020
AM5 C17 C16 double 1.390 0.020
AM5 C20 C17 single 1.500 0.020
AM5 F1 C20 single 1.320 0.020
AM5 F3 C20 single 1.320 0.020
AM5 F2 C20 single 1.320 0.020
AM5 C13 C12 single 1.390 0.020
AM5 C21 C13 double 1.487 0.020
AM5 C8 C13 single 1.500 0.020
AM5 C22 C21 single 1.506 0.020
AM5 N1 C23 double 1.337 0.020
AM5 N1 C26 single 1.350 0.020
AM5 C23 C24 single 1.390 0.020
AM5 C25 C24 double 1.390 0.020
AM5 C24 N6 single 1.350 0.020
AM5 N4 C25 single 1.337 0.020
AM5 C26 N4 double 1.350 0.020
AM5 N7 C26 single 1.350 0.020
AM5 N6 C8 single 1.330 0.020
AM5 O2 C8 double 1.220 0.020
AM5 C5 N7 single 1.350 0.020
AM5 C27 C28 double 1.390 0.020
AM5 C27 C31 single 1.390 0.020
AM5 C28 C29 single 1.390 0.020
AM5 N5 C28 single 1.405 0.020
AM5 C29 C30 double 1.390 0.020
AM5 C30 C5 single 1.390 0.020
AM5 C31 C5 double 1.390 0.020
AM5 C1 N2 single 1.469 0.020
AM5 C1 C6 single 1.524 0.020
AM5 N2 C3 single 1.469 0.020
AM5 C2 N2 single 1.469 0.020
AM5 C3 C4 single 1.524 0.020
AM5 C4 N5 single 1.469 0.020
AM5 C6 N5 single 1.469 0.020
AM5 H7 C7 single 1.083 0.020
AM5 H9 C9 single 1.083 0.020
AM5 HN3 N3 single 1.010 0.020
AM5 H15 C15 single 1.083 0.020
AM5 H19 C19 single 1.083 0.020
AM5 H18 C18 single 1.083 0.020
AM5 H16 C16 single 1.083 0.020
AM5 H12 C12 single 1.083 0.020
AM5 H22 C22 single 1.059 0.020
AM5 H22A C22 single 1.059 0.020
AM5 H22B C22 single 1.059 0.020
AM5 H23 C23 single 1.083 0.020
AM5 H25 C25 single 1.083 0.020
AM5 HN6 N6 single 1.010 0.020
AM5 HN7 N7 single 1.010 0.020
AM5 H27 C27 single 1.083 0.020
AM5 H29 C29 single 1.083 0.020
AM5 H30 C30 single 1.083 0.020
AM5 H31 C31 single 1.083 0.020
AM5 H1 C1 single 1.092 0.020
AM5 H1A C1 single 1.092 0.020
AM5 H3 C3 single 1.092 0.020
AM5 H3A C3 single 1.092 0.020
AM5 H4 C4 single 1.092 0.020
AM5 H4A C4 single 1.092 0.020
AM5 H6 C6 single 1.092 0.020
AM5 H6A C6 single 1.092 0.020
AM5 H2 C2 single 1.059 0.020
AM5 H2A C2 single 1.059 0.020
AM5 H2B C2 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
AM5 O1 C11 N3 123.000 3.000
AM5 O1 C11 C10 120.500 3.000
AM5 N3 C11 C10 120.000 3.000
AM5 C11 N3 HN3 120.000 3.000
AM5 C11 N3 C14 120.000 3.000
AM5 HN3 N3 C14 120.000 3.000
AM5 N3 C14 C16 120.000 3.000
AM5 N3 C14 C15 120.000 3.000
AM5 C16 C14 C15 120.000 3.000
AM5 C14 C16 H16 120.000 3.000
AM5 C14 C16 C17 120.000 3.000
AM5 H16 C16 C17 120.000 3.000
AM5 C16 C17 C20 120.000 3.000
AM5 C16 C17 C18 120.000 3.000
AM5 C20 C17 C18 120.000 3.000
AM5 C17 C20 F2 109.470 3.000
AM5 C17 C20 F3 109.470 3.000
AM5 C17 C20 F1 109.470 3.000
AM5 F2 C20 F3 109.470 3.000
AM5 F2 C20 F1 109.470 3.000
AM5 F3 C20 F1 109.470 3.000
AM5 C17 C18 H18 120.000 3.000
AM5 C17 C18 C19 120.000 3.000
AM5 H18 C18 C19 120.000 3.000
AM5 C18 C19 H19 120.000 3.000
AM5 C18 C19 C15 120.000 3.000
AM5 H19 C19 C15 120.000 3.000
AM5 C19 C15 H15 120.000 3.000
AM5 C19 C15 C14 120.000 3.000
AM5 H15 C15 C14 120.000 3.000
AM5 C11 C10 C9 120.000 3.000
AM5 C11 C10 C12 120.000 3.000
AM5 C9 C10 C12 120.000 3.000
AM5 C10 C9 H9 120.000 3.000
AM5 C10 C9 C7 120.000 3.000
AM5 H9 C9 C7 120.000 3.000
AM5 C10 C12 H12 120.000 3.000
AM5 C10 C12 C13 120.000 3.000
AM5 H12 C12 C13 120.000 3.000
AM5 C12 C13 C21 120.000 3.000
AM5 C12 C13 C8 120.000 3.000
AM5 C21 C13 C8 120.000 3.000
AM5 C13 C21 C22 120.000 3.000
AM5 C13 C21 C7 120.000 3.000
AM5 C22 C21 C7 120.000 3.000
AM5 C21 C22 H22B 109.470 3.000
AM5 C21 C22 H22A 109.470 3.000
AM5 C21 C22 H22 109.470 3.000
AM5 H22B C22 H22A 109.470 3.000
AM5 H22B C22 H22 109.470 3.000
AM5 H22A C22 H22 109.470 3.000
AM5 C21 C7 H7 120.000 3.000
AM5 C21 C7 C9 120.000 3.000
AM5 H7 C7 C9 120.000 3.000
AM5 C13 C8 O2 120.500 3.000
AM5 C13 C8 N6 120.000 3.000
AM5 O2 C8 N6 123.000 3.000
AM5 C8 N6 HN6 120.000 3.000
AM5 C8 N6 C24 120.000 3.000
AM5 HN6 N6 C24 120.000 3.000
AM5 N6 C24 C23 120.000 3.000
AM5 N6 C24 C25 120.000 3.000
AM5 C23 C24 C25 120.000 3.000
AM5 C24 C23 H23 120.000 3.000
AM5 C24 C23 N1 120.000 3.000
AM5 H23 C23 N1 120.000 3.000
AM5 C24 C25 H25 120.000 3.000
AM5 C24 C25 N4 120.000 3.000
AM5 H25 C25 N4 120.000 3.000
AM5 C25 N4 C26 120.000 3.000
AM5 N4 C26 N1 120.000 3.000
AM5 N4 C26 N7 120.000 3.000
AM5 N1 C26 N7 120.000 3.000
AM5 C26 N1 C23 120.000 3.000
AM5 C26 N7 HN7 120.000 3.000
AM5 C26 N7 C5 120.000 3.000
AM5 HN7 N7 C5 120.000 3.000
AM5 N7 C5 C31 120.000 3.000
AM5 N7 C5 C30 120.000 3.000
AM5 C31 C5 C30 120.000 3.000
AM5 C5 C31 H31 120.000 3.000
AM5 C5 C31 C27 120.000 3.000
AM5 H31 C31 C27 120.000 3.000
AM5 C31 C27 H27 120.000 3.000
AM5 C31 C27 C28 120.000 3.000
AM5 H27 C27 C28 120.000 3.000
AM5 C5 C30 H30 120.000 3.000
AM5 C5 C30 C29 120.000 3.000
AM5 H30 C30 C29 120.000 3.000
AM5 C30 C29 H29 120.000 3.000
AM5 C30 C29 C28 120.000 3.000
AM5 H29 C29 C28 120.000 3.000
AM5 C29 C28 N5 120.000 3.000
AM5 C29 C28 C27 120.000 3.000
AM5 N5 C28 C27 120.000 3.000
AM5 C28 N5 C6 109.500 3.000
AM5 C28 N5 C4 109.500 3.000
AM5 C6 N5 C4 109.470 3.000
AM5 N5 C6 H6 109.470 3.000
AM5 N5 C6 H6A 109.470 3.000
AM5 N5 C6 C1 109.470 3.000
AM5 H6 C6 H6A 107.900 3.000
AM5 H6 C6 C1 109.470 3.000
AM5 H6A C6 C1 109.470 3.000
AM5 C6 C1 H1A 109.470 3.000
AM5 C6 C1 H1 109.470 3.000
AM5 C6 C1 N2 109.470 3.000
AM5 H1A C1 H1 107.900 3.000
AM5 H1A C1 N2 109.470 3.000
AM5 H1 C1 N2 109.470 3.000
AM5 N5 C4 H4 109.470 3.000
AM5 N5 C4 H4A 109.470 3.000
AM5 N5 C4 C3 109.470 3.000
AM5 H4 C4 H4A 107.900 3.000
AM5 H4 C4 C3 109.470 3.000
AM5 H4A C4 C3 109.470 3.000
AM5 C4 C3 H3 109.470 3.000
AM5 C4 C3 H3A 109.470 3.000
AM5 C4 C3 N2 109.470 3.000
AM5 H3 C3 H3A 107.900 3.000
AM5 H3 C3 N2 109.470 3.000
AM5 H3A C3 N2 109.470 3.000
AM5 C3 N2 C2 109.470 3.000
AM5 C3 N2 C1 109.470 3.000
AM5 C2 N2 C1 109.470 3.000
AM5 N2 C2 H2B 109.470 3.000
AM5 N2 C2 H2A 109.470 3.000
AM5 N2 C2 H2 109.470 3.000
AM5 H2B C2 H2A 109.470 3.000
AM5 H2B C2 H2 109.470 3.000
AM5 H2A C2 H2 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
AM5 CONST_1 O1 C11 N3 C14 0.000 0.000 0
AM5 var_1 C11 N3 C14 C16 -144.762 20.000 1
AM5 CONST_2 N3 C14 C15 C19 180.000 0.000 0
AM5 CONST_3 N3 C14 C16 C17 180.000 0.000 0
AM5 CONST_4 C14 C16 C17 C18 0.000 0.000 0
AM5 var_2 C16 C17 C20 F1 -179.728 20.000 1
AM5 CONST_5 C16 C17 C18 C19 0.000 0.000 0
AM5 CONST_6 C17 C18 C19 C15 0.000 0.000 0
AM5 CONST_7 C18 C19 C15 C14 0.000 0.000 0
AM5 var_3 O1 C11 C10 C12 0.072 20.000 1
AM5 CONST_8 C11 C10 C9 C7 180.000 0.000 0
AM5 CONST_9 C11 C10 C12 C13 180.000 0.000 0
AM5 CONST_10 C10 C12 C13 C8 180.000 0.000 0
AM5 CONST_11 C12 C13 C21 C7 0.000 0.000 0
AM5 var_4 C13 C21 C22 H22 -82.344 20.000 1
AM5 CONST_12 C13 C21 C7 C9 0.000 0.000 0
AM5 CONST_13 C21 C7 C9 C10 0.000 0.000 0
AM5 var_5 C12 C13 C8 N6 6.477 20.000 1
AM5 CONST_14 C13 C8 N6 C24 180.000 0.000 0
AM5 var_6 C8 N6 C24 C25 -147.092 20.000 1
AM5 CONST_15 N6 C24 C23 N1 180.000 0.000 0
AM5 CONST_16 N6 C24 C25 N4 180.000 0.000 0
AM5 CONST_17 C24 C25 N4 C26 0.000 0.000 0
AM5 CONST_18 C25 N4 C26 N7 180.000 0.000 0
AM5 CONST_19 N4 C26 N1 C23 0.000 0.000 0
AM5 CONST_20 C26 N1 C23 C24 0.000 0.000 0
AM5 var_7 N4 C26 N7 C5 5.539 20.000 1
AM5 var_8 C26 N7 C5 C30 33.697 20.000 1
AM5 CONST_21 N7 C5 C31 C27 180.000 0.000 0
AM5 CONST_22 C5 C31 C27 C28 0.000 0.000 0
AM5 CONST_23 C31 C27 C28 C29 0.000 0.000 0
AM5 CONST_24 N7 C5 C30 C29 180.000 0.000 0
AM5 CONST_25 C5 C30 C29 C28 0.000 0.000 0
AM5 CONST_26 C30 C29 C28 N5 180.000 0.000 0
AM5 var_9 C29 C28 N5 C4 -0.009 20.000 1
AM5 var_10 C28 N5 C6 C1 180.000 20.000 1
AM5 var_11 N5 C6 C1 N2 60.000 20.000 3
AM5 var_12 C6 C1 N2 C3 -60.000 20.000 1
AM5 var_13 C28 N5 C4 C3 180.000 20.000 1
AM5 var_14 N5 C4 C3 N2 -60.000 20.000 3
AM5 var_15 C4 C3 N2 C2 180.000 20.000 1
AM5 var_16 C3 N2 C2 H2 -63.752 20.000 1
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
AM5 chir_01 C20 C17 F1 F3 negativ
AM5 chir_02 N2 C1 C3 C2 positiv
AM5 chir_03 N5 C28 C4 C6 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
AM5 plan-1 C7 0.020
AM5 plan-1 C9 0.020
AM5 plan-1 C21 0.020
AM5 plan-1 H7 0.020
AM5 plan-1 C10 0.020
AM5 plan-1 C12 0.020
AM5 plan-1 C13 0.020
AM5 plan-1 H9 0.020
AM5 plan-1 C11 0.020
AM5 plan-1 H12 0.020
AM5 plan-1 C8 0.020
AM5 plan-1 C22 0.020
AM5 plan-2 C11 0.020
AM5 plan-2 C10 0.020
AM5 plan-2 N3 0.020
AM5 plan-2 O1 0.020
AM5 plan-2 HN3 0.020
AM5 plan-3 N3 0.020
AM5 plan-3 C11 0.020
AM5 plan-3 C14 0.020
AM5 plan-3 HN3 0.020
AM5 plan-4 C14 0.020
AM5 plan-4 N3 0.020
AM5 plan-4 C15 0.020
AM5 plan-4 C16 0.020
AM5 plan-4 C19 0.020
AM5 plan-4 C18 0.020
AM5 plan-4 C17 0.020
AM5 plan-4 H15 0.020
AM5 plan-4 H19 0.020
AM5 plan-4 H18 0.020
AM5 plan-4 C20 0.020
AM5 plan-4 H16 0.020
AM5 plan-4 HN3 0.020
AM5 plan-5 N1 0.020
AM5 plan-5 C23 0.020
AM5 plan-5 C26 0.020
AM5 plan-5 C24 0.020
AM5 plan-5 C25 0.020
AM5 plan-5 N4 0.020
AM5 plan-5 H23 0.020
AM5 plan-5 N6 0.020
AM5 plan-5 H25 0.020
AM5 plan-5 N7 0.020
AM5 plan-5 HN6 0.020
AM5 plan-5 HN7 0.020
AM5 plan-6 N6 0.020
AM5 plan-6 C24 0.020
AM5 plan-6 C8 0.020
AM5 plan-6 HN6 0.020
AM5 plan-7 C8 0.020
AM5 plan-7 C13 0.020
AM5 plan-7 N6 0.020
AM5 plan-7 O2 0.020
AM5 plan-7 HN6 0.020
AM5 plan-8 N7 0.020
AM5 plan-8 C26 0.020
AM5 plan-8 C5 0.020
AM5 plan-8 HN7 0.020
AM5 plan-9 C27 0.020
AM5 plan-9 C28 0.020
AM5 plan-9 C31 0.020
AM5 plan-9 H27 0.020
AM5 plan-9 C29 0.020
AM5 plan-9 C30 0.020
AM5 plan-9 C5 0.020
AM5 plan-9 N5 0.020
AM5 plan-9 H29 0.020
AM5 plan-9 H30 0.020
AM5 plan-9 N7 0.020
AM5 plan-9 H31 0.020
AM5 plan-9 HN7 0.020
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