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
|
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
C47 C47 '"METHYL (3R)-1-[(5S,6S,8R)-5-AMINO-9' non-polymer 78 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C47
#
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
C47 O30 O O 0.000 0.000 0.000 0.000
C47 C29 C C 0.000 -0.988 -0.610 0.189
C47 N31 N NH1 0.000 -1.862 -0.066 0.938
C47 H31 H H 0.000 -2.628 -0.648 1.244
C47 C32 C CH2 0.000 -1.860 1.304 1.392
C47 H321 H H 0.000 -1.040 1.492 2.088
C47 H322 H H 0.000 -2.807 1.566 1.869
C47 C33 C CH2 0.000 -1.684 2.086 0.236
C47 H331 H H 0.000 -2.080 1.586 -0.651
C47 H332 H H 0.000 -0.632 2.331 0.074
C47 C34 C CH2 0.000 -2.446 3.323 0.486
C47 H341 H H 0.000 -3.455 3.157 0.869
C47 H342 H H 0.000 -2.489 4.003 -0.367
C47 C35 C CH3 0.000 -1.539 3.962 1.632
C47 H353 H H 0.000 -1.495 5.021 1.525
C47 H352 H H 0.000 -1.941 3.736 2.593
C47 H351 H H 0.000 -0.548 3.575 1.581
C47 C27 C CH1 0.000 -1.236 -1.977 -0.502
C47 H27 H H 0.000 -2.207 -1.902 -1.013
C47 C28 C CH3 0.000 -1.263 -3.306 0.315
C47 H283 H H 0.000 -0.725 -4.060 -0.204
C47 H282 H H 0.000 -0.816 -3.154 1.266
C47 H281 H H 0.000 -2.266 -3.627 0.450
C47 C26 C CH2 0.000 -0.177 -2.108 -1.592
C47 H261 H H 0.000 -0.165 -3.115 -2.015
C47 H262 H H 0.000 0.816 -1.863 -1.211
C47 C24 C CH1 0.000 -0.591 -1.052 -2.730
C47 H24 H H 0.000 -0.613 -0.007 -2.392
C47 O25 O OH1 0.000 -1.790 -1.474 -3.498
C47 H25 H H 0.000 -2.335 -0.701 -3.719
C47 C22 C CH1 0.000 0.431 -1.338 -3.843
C47 H22 H H 0.000 1.433 -1.519 -3.429
C47 N23 N NH2 0.000 -0.101 -2.598 -4.630
C47 H232 H H 0.000 0.504 -3.406 -4.848
C47 H231 H H 0.000 -1.078 -2.667 -4.962
C47 C21 C CH2 0.000 0.458 -0.250 -4.905
C47 H211 H H 0.000 0.067 0.686 -4.503
C47 H212 H H 0.000 -0.135 -0.549 -5.772
C47 C18 C CT 0.000 1.833 -0.068 -5.302
C47 C19 C CH3 0.000 1.855 0.995 -6.329
C47 H193 H H 0.000 2.821 1.419 -6.362
C47 H192 H H 0.000 1.614 0.571 -7.265
C47 H191 H H 0.000 1.145 1.732 -6.073
C47 C20 C CH3 0.000 2.626 0.504 -4.106
C47 H203 H H 0.000 2.693 1.559 -4.192
C47 H202 H H 0.000 2.133 0.258 -3.199
C47 H201 H H 0.000 3.603 0.091 -4.095
C47 C17 C CH2 0.000 2.315 -1.347 -5.787
C47 H171 H H 0.000 1.650 -1.763 -6.547
C47 H172 H H 0.000 2.430 -2.066 -4.973
C47 C15 C C 0.000 3.684 -1.053 -6.410
C47 O16 O O 0.000 4.528 -0.415 -5.758
C47 N13 N N 0.000 3.953 -1.422 -7.743
C47 C12 C CR6 0.000 5.250 -1.009 -8.407
C47 C11 C CR16 0.000 6.243 -0.025 -7.823
C47 H11 H H 0.000 6.031 0.465 -6.881
C47 C10 C CR16 0.000 7.442 0.251 -8.506
C47 H10 H H 0.000 8.164 0.944 -8.092
C47 C9 C CR16 0.000 7.686 -0.383 -9.726
C47 H9 H H 0.000 8.608 -0.154 -10.246
C47 C8 C CR16 0.000 6.731 -1.376 -10.364
C47 H8 H H 0.000 6.929 -1.799 -11.341
C47 C7 C CR6 0.000 5.551 -1.732 -9.619
C47 C6 C CH2 0.000 4.518 -2.646 -10.145
C47 H6C2 H H 0.000 4.640 -3.625 -9.676
C47 H6C1 H H 0.000 4.648 -2.742 -11.225
C47 C14 C CH2 0.000 3.001 -2.230 -8.403
C47 H141 H H 0.000 2.001 -1.911 -8.102
C47 H142 H H 0.000 3.155 -3.269 -8.107
C47 C5 C CH1 0.000 3.134 -2.110 -9.848
C47 H5 H H 0.000 2.860 -1.147 -10.300
C47 C3 C C 0.000 2.390 -3.308 -10.300
C47 O4 O O -0.500 2.585 -4.384 -9.693
C47 O2 O O2 -0.500 1.540 -3.326 -11.219
C47 C1 C CH3 0.000 0.636 -4.636 -11.328
C47 H1C3 H H 0.000 0.879 -5.211 -12.201
C47 H1C2 H H 0.000 0.767 -5.277 -10.476
C47 H1C1 H H 0.000 -0.408 -4.391 -11.386
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
C47 O30 n/a C29 START
C47 C29 O30 C27 .
C47 N31 C29 C32 .
C47 H31 N31 . .
C47 C32 N31 C33 .
C47 H321 C32 . .
C47 H322 C32 . .
C47 C33 C32 C34 .
C47 H331 C33 . .
C47 H332 C33 . .
C47 C34 C33 C35 .
C47 H341 C34 . .
C47 H342 C34 . .
C47 C35 C34 H351 .
C47 H353 C35 . .
C47 H352 C35 . .
C47 H351 C35 . .
C47 C27 C29 C26 .
C47 H27 C27 . .
C47 C28 C27 H281 .
C47 H283 C28 . .
C47 H282 C28 . .
C47 H281 C28 . .
C47 C26 C27 C24 .
C47 H261 C26 . .
C47 H262 C26 . .
C47 C24 C26 C22 .
C47 H24 C24 . .
C47 O25 C24 H25 .
C47 H25 O25 . .
C47 C22 C24 C21 .
C47 H22 C22 . .
C47 N23 C22 H231 .
C47 H232 N23 . .
C47 H231 N23 . .
C47 C21 C22 C18 .
C47 H211 C21 . .
C47 H212 C21 . .
C47 C18 C21 C17 .
C47 C19 C18 H191 .
C47 H193 C19 . .
C47 H192 C19 . .
C47 H191 C19 . .
C47 C20 C18 H201 .
C47 H203 C20 . .
C47 H202 C20 . .
C47 H201 C20 . .
C47 C17 C18 C15 .
C47 H171 C17 . .
C47 H172 C17 . .
C47 C15 C17 N13 .
C47 O16 C15 . .
C47 N13 C15 C14 .
C47 C12 N13 C7 .
C47 C11 C12 C10 .
C47 H11 C11 . .
C47 C10 C11 C9 .
C47 H10 C10 . .
C47 C9 C10 C8 .
C47 H9 C9 . .
C47 C8 C9 H8 .
C47 H8 C8 . .
C47 C7 C12 C6 .
C47 C6 C7 H6C1 .
C47 H6C2 C6 . .
C47 H6C1 C6 . .
C47 C14 N13 C5 .
C47 H141 C14 . .
C47 H142 C14 . .
C47 C5 C14 C3 .
C47 H5 C5 . .
C47 C3 C5 O2 .
C47 O4 C3 . .
C47 O2 C3 C1 .
C47 C1 O2 H1C1 .
C47 H1C3 C1 . .
C47 H1C2 C1 . .
C47 H1C1 C1 . END
C47 C5 C6 . ADD
C47 C7 C8 . 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
C47 C1 O2 single 1.426 0.020
C47 O2 C3 deloc 1.454 0.020
C47 O4 C3 deloc 1.220 0.020
C47 C3 C5 single 1.500 0.020
C47 C5 C6 single 1.524 0.020
C47 C5 C14 single 1.524 0.020
C47 C6 C7 single 1.511 0.020
C47 C7 C8 single 1.390 0.020
C47 C7 C12 double 1.487 0.020
C47 C8 C9 double 1.390 0.020
C47 C9 C10 single 1.390 0.020
C47 C10 C11 double 1.390 0.020
C47 C11 C12 single 1.390 0.020
C47 C12 N13 single 1.400 0.020
C47 C14 N13 single 1.455 0.020
C47 N13 C15 single 1.330 0.020
C47 O16 C15 double 1.220 0.020
C47 C15 C17 single 1.510 0.020
C47 C17 C18 single 1.524 0.020
C47 C19 C18 single 1.524 0.020
C47 C20 C18 single 1.524 0.020
C47 C18 C21 single 1.524 0.020
C47 C21 C22 single 1.524 0.020
C47 N23 C22 single 1.450 0.020
C47 C22 C24 single 1.524 0.020
C47 O25 C24 single 1.432 0.020
C47 C24 C26 single 1.524 0.020
C47 C26 C27 single 1.524 0.020
C47 C28 C27 single 1.524 0.020
C47 C27 C29 single 1.500 0.020
C47 C29 O30 double 1.220 0.020
C47 N31 C29 single 1.330 0.020
C47 C32 N31 single 1.450 0.020
C47 C33 C32 single 1.524 0.020
C47 C34 C33 single 1.524 0.020
C47 C35 C34 single 1.513 0.020
C47 H1C1 C1 single 1.059 0.020
C47 H1C2 C1 single 1.059 0.020
C47 H1C3 C1 single 1.059 0.020
C47 H5 C5 single 1.099 0.020
C47 H6C1 C6 single 1.092 0.020
C47 H6C2 C6 single 1.092 0.020
C47 H141 C14 single 1.092 0.020
C47 H142 C14 single 1.092 0.020
C47 H8 C8 single 1.083 0.020
C47 H9 C9 single 1.083 0.020
C47 H10 C10 single 1.083 0.020
C47 H11 C11 single 1.083 0.020
C47 H171 C17 single 1.092 0.020
C47 H172 C17 single 1.092 0.020
C47 H191 C19 single 1.059 0.020
C47 H192 C19 single 1.059 0.020
C47 H193 C19 single 1.059 0.020
C47 H201 C20 single 1.059 0.020
C47 H202 C20 single 1.059 0.020
C47 H203 C20 single 1.059 0.020
C47 H211 C21 single 1.092 0.020
C47 H212 C21 single 1.092 0.020
C47 H22 C22 single 1.099 0.020
C47 H231 N23 single 1.010 0.020
C47 H232 N23 single 1.010 0.020
C47 H24 C24 single 1.099 0.020
C47 H25 O25 single 0.967 0.020
C47 H261 C26 single 1.092 0.020
C47 H262 C26 single 1.092 0.020
C47 H27 C27 single 1.099 0.020
C47 H281 C28 single 1.059 0.020
C47 H282 C28 single 1.059 0.020
C47 H283 C28 single 1.059 0.020
C47 H31 N31 single 1.010 0.020
C47 H321 C32 single 1.092 0.020
C47 H322 C32 single 1.092 0.020
C47 H331 C33 single 1.092 0.020
C47 H332 C33 single 1.092 0.020
C47 H341 C34 single 1.092 0.020
C47 H342 C34 single 1.092 0.020
C47 H351 C35 single 1.059 0.020
C47 H352 C35 single 1.059 0.020
C47 H353 C35 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
C47 O30 C29 N31 123.000 3.000
C47 O30 C29 C27 120.500 3.000
C47 N31 C29 C27 116.500 3.000
C47 C29 N31 H31 120.000 3.000
C47 C29 N31 C32 121.500 3.000
C47 H31 N31 C32 118.500 3.000
C47 N31 C32 H321 109.470 3.000
C47 N31 C32 H322 109.470 3.000
C47 N31 C32 C33 112.000 3.000
C47 H321 C32 H322 107.900 3.000
C47 H321 C32 C33 109.470 3.000
C47 H322 C32 C33 109.470 3.000
C47 C32 C33 H331 109.470 3.000
C47 C32 C33 H332 109.470 3.000
C47 C32 C33 C34 111.000 3.000
C47 H331 C33 H332 107.900 3.000
C47 H331 C33 C34 109.470 3.000
C47 H332 C33 C34 109.470 3.000
C47 C33 C34 H341 109.470 3.000
C47 C33 C34 H342 109.470 3.000
C47 C33 C34 C35 111.000 3.000
C47 H341 C34 H342 107.900 3.000
C47 H341 C34 C35 109.470 3.000
C47 H342 C34 C35 109.470 3.000
C47 C34 C35 H353 109.470 3.000
C47 C34 C35 H352 109.470 3.000
C47 C34 C35 H351 109.470 3.000
C47 H353 C35 H352 109.470 3.000
C47 H353 C35 H351 109.470 3.000
C47 H352 C35 H351 109.470 3.000
C47 C29 C27 H27 108.810 3.000
C47 C29 C27 C28 109.470 3.000
C47 C29 C27 C26 109.470 3.000
C47 H27 C27 C28 108.340 3.000
C47 H27 C27 C26 108.340 3.000
C47 C28 C27 C26 111.000 3.000
C47 C27 C28 H283 109.470 3.000
C47 C27 C28 H282 109.470 3.000
C47 C27 C28 H281 109.470 3.000
C47 H283 C28 H282 109.470 3.000
C47 H283 C28 H281 109.470 3.000
C47 H282 C28 H281 109.470 3.000
C47 C27 C26 H261 109.470 3.000
C47 C27 C26 H262 109.470 3.000
C47 C27 C26 C24 111.000 3.000
C47 H261 C26 H262 107.900 3.000
C47 H261 C26 C24 109.470 3.000
C47 H262 C26 C24 109.470 3.000
C47 C26 C24 H24 108.340 3.000
C47 C26 C24 O25 109.470 3.000
C47 C26 C24 C22 111.000 3.000
C47 H24 C24 O25 109.470 3.000
C47 H24 C24 C22 108.340 3.000
C47 O25 C24 C22 109.470 3.000
C47 C24 O25 H25 109.470 3.000
C47 C24 C22 H22 108.340 3.000
C47 C24 C22 N23 109.470 3.000
C47 C24 C22 C21 111.000 3.000
C47 H22 C22 N23 109.470 3.000
C47 H22 C22 C21 108.340 3.000
C47 N23 C22 C21 109.470 3.000
C47 C22 N23 H232 120.000 3.000
C47 C22 N23 H231 120.000 3.000
C47 H232 N23 H231 120.000 3.000
C47 C22 C21 H211 109.470 3.000
C47 C22 C21 H212 109.470 3.000
C47 C22 C21 C18 111.000 3.000
C47 H211 C21 H212 107.900 3.000
C47 H211 C21 C18 109.470 3.000
C47 H212 C21 C18 109.470 3.000
C47 C21 C18 C19 111.000 3.000
C47 C21 C18 C20 111.000 3.000
C47 C21 C18 C17 111.000 3.000
C47 C19 C18 C20 111.000 3.000
C47 C19 C18 C17 111.000 3.000
C47 C20 C18 C17 111.000 3.000
C47 C18 C19 H193 109.470 3.000
C47 C18 C19 H192 109.470 3.000
C47 C18 C19 H191 109.470 3.000
C47 H193 C19 H192 109.470 3.000
C47 H193 C19 H191 109.470 3.000
C47 H192 C19 H191 109.470 3.000
C47 C18 C20 H203 109.470 3.000
C47 C18 C20 H202 109.470 3.000
C47 C18 C20 H201 109.470 3.000
C47 H203 C20 H202 109.470 3.000
C47 H203 C20 H201 109.470 3.000
C47 H202 C20 H201 109.470 3.000
C47 C18 C17 H171 109.470 3.000
C47 C18 C17 H172 109.470 3.000
C47 C18 C17 C15 109.470 3.000
C47 H171 C17 H172 107.900 3.000
C47 H171 C17 C15 109.470 3.000
C47 H172 C17 C15 109.470 3.000
C47 C17 C15 O16 120.500 3.000
C47 C17 C15 N13 116.500 3.000
C47 O16 C15 N13 123.000 3.000
C47 C15 N13 C12 120.000 3.000
C47 C15 N13 C14 127.000 3.000
C47 C12 N13 C14 120.000 3.000
C47 N13 C12 C11 120.000 3.000
C47 N13 C12 C7 120.000 3.000
C47 C11 C12 C7 120.000 3.000
C47 C12 C11 H11 120.000 3.000
C47 C12 C11 C10 120.000 3.000
C47 H11 C11 C10 120.000 3.000
C47 C11 C10 H10 120.000 3.000
C47 C11 C10 C9 120.000 3.000
C47 H10 C10 C9 120.000 3.000
C47 C10 C9 H9 120.000 3.000
C47 C10 C9 C8 120.000 3.000
C47 H9 C9 C8 120.000 3.000
C47 C9 C8 H8 120.000 3.000
C47 C9 C8 C7 120.000 3.000
C47 H8 C8 C7 120.000 3.000
C47 C12 C7 C6 120.000 3.000
C47 C12 C7 C8 120.000 3.000
C47 C6 C7 C8 120.000 3.000
C47 C7 C6 H6C2 109.470 3.000
C47 C7 C6 H6C1 109.470 3.000
C47 C7 C6 C5 109.470 3.000
C47 H6C2 C6 H6C1 107.900 3.000
C47 H6C2 C6 C5 109.470 3.000
C47 H6C1 C6 C5 109.470 3.000
C47 N13 C14 H141 109.470 3.000
C47 N13 C14 H142 109.470 3.000
C47 N13 C14 C5 105.000 3.000
C47 H141 C14 H142 107.900 3.000
C47 H141 C14 C5 109.470 3.000
C47 H142 C14 C5 109.470 3.000
C47 C14 C5 H5 108.340 3.000
C47 C14 C5 C3 109.470 3.000
C47 C14 C5 C6 109.470 3.000
C47 H5 C5 C3 108.810 3.000
C47 H5 C5 C6 108.340 3.000
C47 C3 C5 C6 109.470 3.000
C47 C5 C3 O4 120.500 3.000
C47 C5 C3 O2 120.000 3.000
C47 O4 C3 O2 119.000 3.000
C47 C3 O2 C1 120.000 3.000
C47 O2 C1 H1C3 109.470 3.000
C47 O2 C1 H1C2 109.470 3.000
C47 O2 C1 H1C1 109.470 3.000
C47 H1C3 C1 H1C2 109.470 3.000
C47 H1C3 C1 H1C1 109.470 3.000
C47 H1C2 C1 H1C1 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
C47 CONST_1 O30 C29 N31 C32 0.000 0.000 0
C47 var_1 C29 N31 C32 C33 50.838 20.000 3
C47 var_2 N31 C32 C33 C34 146.936 20.000 3
C47 var_3 C32 C33 C34 C35 69.091 20.000 3
C47 var_4 C33 C34 C35 H351 22.948 20.000 3
C47 var_5 O30 C29 C27 C26 -12.433 20.000 3
C47 var_6 C29 C27 C28 H281 103.203 20.000 3
C47 var_7 C29 C27 C26 C24 -71.110 20.000 3
C47 var_8 C27 C26 C24 C22 -174.644 20.000 3
C47 var_9 C26 C24 O25 H25 143.446 20.000 1
C47 var_10 C26 C24 C22 C21 -166.568 20.000 3
C47 var_11 C24 C22 N23 H231 48.734 20.000 1
C47 var_12 C24 C22 C21 C18 141.948 20.000 3
C47 var_13 C22 C21 C18 C17 58.185 20.000 1
C47 var_14 C21 C18 C19 H191 37.645 20.000 1
C47 var_15 C21 C18 C20 H201 143.570 20.000 1
C47 var_16 C21 C18 C17 C15 170.786 20.000 1
C47 var_17 C18 C17 C15 N13 -125.022 20.000 3
C47 CONST_2 C17 C15 N13 C14 0.000 0.000 0
C47 var_18 C15 N13 C12 C7 150.000 20.000 1
C47 CONST_3 N13 C12 C11 C10 180.000 0.000 0
C47 CONST_4 C12 C11 C10 C9 0.000 0.000 0
C47 CONST_5 C11 C10 C9 C8 0.000 0.000 0
C47 CONST_6 C10 C9 C8 C7 0.000 0.000 0
C47 CONST_7 N13 C12 C7 C6 0.000 0.000 0
C47 CONST_8 C12 C7 C8 C9 0.000 0.000 0
C47 var_19 C12 C7 C6 C5 30.000 20.000 2
C47 var_20 C15 N13 C14 C5 150.000 20.000 1
C47 var_21 N13 C14 C5 C3 150.000 20.000 3
C47 var_22 C14 C5 C6 C7 -60.000 20.000 3
C47 var_23 C14 C5 C3 O2 133.793 20.000 3
C47 var_24 C5 C3 O2 C1 -167.017 20.000 1
C47 var_25 C3 O2 C1 H1C1 129.811 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
C47 chir_01 C5 C3 C6 C14 positiv
C47 chir_02 C18 C17 C19 C20 positiv
C47 chir_03 C22 C21 N23 C24 positiv
C47 chir_04 C24 C22 O25 C26 negativ
C47 chir_05 C27 C26 C28 C29 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
C47 plan-1 C3 0.020
C47 plan-1 O2 0.020
C47 plan-1 O4 0.020
C47 plan-1 C5 0.020
C47 plan-2 C7 0.020
C47 plan-2 C6 0.020
C47 plan-2 C8 0.020
C47 plan-2 C12 0.020
C47 plan-2 C9 0.020
C47 plan-2 C10 0.020
C47 plan-2 C11 0.020
C47 plan-2 H8 0.020
C47 plan-2 H9 0.020
C47 plan-2 H10 0.020
C47 plan-2 H11 0.020
C47 plan-2 N13 0.020
C47 plan-3 N13 0.020
C47 plan-3 C12 0.020
C47 plan-3 C14 0.020
C47 plan-3 C15 0.020
C47 plan-4 C15 0.020
C47 plan-4 N13 0.020
C47 plan-4 O16 0.020
C47 plan-4 C17 0.020
C47 plan-5 N23 0.020
C47 plan-5 C22 0.020
C47 plan-5 H231 0.020
C47 plan-5 H232 0.020
C47 plan-6 C29 0.020
C47 plan-6 C27 0.020
C47 plan-6 O30 0.020
C47 plan-6 N31 0.020
C47 plan-6 H31 0.020
C47 plan-7 N31 0.020
C47 plan-7 C29 0.020
C47 plan-7 C32 0.020
C47 plan-7 H31 0.020
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