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
|
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
SY2 SY2 'N-{[(1S)-2-methyl-1-{[(5S,8S)-5-(1-m' non-polymer 75 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SY2
#
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
SY2 O9 O O 0.000 0.000 0.000 0.000
SY2 C8 C C 0.000 -0.408 0.886 -0.727
SY2 N7 N NH1 0.000 0.463 1.640 -1.426
SY2 HN7 H H 0.000 0.124 2.375 -2.029
SY2 C3 C CH1 0.000 1.903 1.392 -1.309
SY2 H3 H H 0.000 2.140 1.084 -0.282
SY2 C1 C C 0.000 2.658 2.654 -1.643
SY2 O35 O OC -0.500 3.908 2.662 -1.605
SY2 O2 O OC -0.500 2.034 3.692 -1.957
SY2 C4 C CH1 0.000 2.309 0.283 -2.281
SY2 H4 H H 0.000 2.072 0.592 -3.309
SY2 C5 C CH3 0.000 1.543 -0.997 -1.944
SY2 H5B H H 0.000 0.502 -0.820 -2.028
SY2 H5A H H 0.000 1.825 -1.766 -2.616
SY2 H5 H H 0.000 1.771 -1.295 -0.953
SY2 C6 C CH3 0.000 3.813 0.025 -2.161
SY2 H6B H H 0.000 4.345 0.910 -2.395
SY2 H6A H H 0.000 4.043 -0.273 -1.170
SY2 H6 H H 0.000 4.095 -0.744 -2.833
SY2 N36 N NH1 0.000 -1.733 1.110 -0.838
SY2 HN36 H H 0.000 -2.072 1.845 -1.442
SY2 C11 C CH1 0.000 -2.680 0.287 -0.083
SY2 H11 H H 0.000 -2.298 -0.741 -0.014
SY2 C12 C CH1 0.000 -2.849 0.862 1.324
SY2 H12 H H 0.000 -3.290 1.867 1.258
SY2 C13 C CH3 0.000 -1.483 0.949 2.007
SY2 H13B H H 0.000 -1.599 1.348 2.982
SY2 H13A H H 0.000 -1.057 -0.019 2.072
SY2 H13 H H 0.000 -0.844 1.578 1.443
SY2 C14 C CH3 0.000 -3.771 -0.046 2.140
SY2 H14B H H 0.000 -3.932 0.381 3.096
SY2 H14A H H 0.000 -4.699 -0.150 1.640
SY2 H14 H H 0.000 -3.322 -0.999 2.251
SY2 C15 C C 0.000 -4.013 0.280 -0.787
SY2 O16 O O 0.000 -4.352 1.237 -1.451
SY2 N17 N NH1 0.000 -4.828 -0.786 -0.678
SY2 HN17 H H 0.000 -4.581 -1.550 -0.064
SY2 C18 C CH1 0.000 -6.072 -0.840 -1.448
SY2 H18 H H 0.000 -5.889 -0.385 -2.432
SY2 C19 C C 0.000 -7.151 -0.057 -0.760
SY2 O20 O O 0.000 -8.283 -0.124 -1.204
SY2 N21 N NH1 0.000 -6.888 0.737 0.307
SY2 HN21 H H 0.000 -5.939 0.931 0.590
SY2 C22 C CH1 0.000 -8.038 1.311 1.043
SY2 H22 H H 0.000 -7.710 1.635 2.041
SY2 C23 C CH1 0.000 -8.623 2.500 0.285
SY2 H23 H H 0.000 -8.969 2.169 -0.704
SY2 C24 C CH3 0.000 -7.548 3.576 0.115
SY2 H24B H H 0.000 -7.953 4.401 -0.412
SY2 H24A H H 0.000 -7.213 3.896 1.067
SY2 H24 H H 0.000 -6.731 3.177 -0.430
SY2 C25 C CH3 0.000 -9.801 3.077 1.071
SY2 H25B H H 0.000 -10.244 3.865 0.519
SY2 H25A H H 0.000 -10.521 2.318 1.239
SY2 H25 H H 0.000 -9.458 3.449 2.002
SY2 C26 C C1 0.000 -9.071 0.212 1.182
SY2 H26 H H 0.000 -10.116 0.401 1.003
SY2 C27 C C1 0.000 -8.637 -0.994 1.533
SY2 H27 H H 0.000 -7.615 -1.112 1.853
SY2 C28 C C 0.000 -9.514 -2.167 1.496
SY2 O29 O O 0.000 -10.718 -2.027 1.378
SY2 N30 N NH1 0.000 -8.980 -3.410 1.577
SY2 HN30 H H 0.000 -9.567 -4.224 1.455
SY2 C31 C CH2 0.000 -7.549 -3.569 1.842
SY2 H31 H H 0.000 -7.358 -4.635 1.981
SY2 H31A H H 0.000 -7.327 -3.037 2.770
SY2 C32 C CH2 0.000 -6.665 -3.035 0.726
SY2 H32 H H 0.000 -5.878 -3.769 0.546
SY2 H32A H H 0.000 -6.218 -2.101 1.074
SY2 C33 C CH2 0.000 -7.432 -2.783 -0.563
SY2 H33 H H 0.000 -8.199 -2.028 -0.378
SY2 H33A H H 0.000 -7.908 -3.714 -0.880
SY2 C34 C CH2 0.000 -6.488 -2.293 -1.661
SY2 H34A H H 0.000 -7.001 -2.390 -2.620
SY2 H34 H H 0.000 -5.602 -2.931 -1.657
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
SY2 O9 n/a C8 START
SY2 C8 O9 N36 .
SY2 N7 C8 C3 .
SY2 HN7 N7 . .
SY2 C3 N7 C4 .
SY2 H3 C3 . .
SY2 C1 C3 O2 .
SY2 O35 C1 . .
SY2 O2 C1 . .
SY2 C4 C3 C6 .
SY2 H4 C4 . .
SY2 C5 C4 H5 .
SY2 H5B C5 . .
SY2 H5A C5 . .
SY2 H5 C5 . .
SY2 C6 C4 H6 .
SY2 H6B C6 . .
SY2 H6A C6 . .
SY2 H6 C6 . .
SY2 N36 C8 C11 .
SY2 HN36 N36 . .
SY2 C11 N36 C15 .
SY2 H11 C11 . .
SY2 C12 C11 C14 .
SY2 H12 C12 . .
SY2 C13 C12 H13 .
SY2 H13B C13 . .
SY2 H13A C13 . .
SY2 H13 C13 . .
SY2 C14 C12 H14 .
SY2 H14B C14 . .
SY2 H14A C14 . .
SY2 H14 C14 . .
SY2 C15 C11 N17 .
SY2 O16 C15 . .
SY2 N17 C15 C18 .
SY2 HN17 N17 . .
SY2 C18 N17 C19 .
SY2 H18 C18 . .
SY2 C19 C18 N21 .
SY2 O20 C19 . .
SY2 N21 C19 C22 .
SY2 HN21 N21 . .
SY2 C22 N21 C26 .
SY2 H22 C22 . .
SY2 C23 C22 C25 .
SY2 H23 C23 . .
SY2 C24 C23 H24 .
SY2 H24B C24 . .
SY2 H24A C24 . .
SY2 H24 C24 . .
SY2 C25 C23 H25 .
SY2 H25B C25 . .
SY2 H25A C25 . .
SY2 H25 C25 . .
SY2 C26 C22 C27 .
SY2 H26 C26 . .
SY2 C27 C26 C28 .
SY2 H27 C27 . .
SY2 C28 C27 N30 .
SY2 O29 C28 . .
SY2 N30 C28 C31 .
SY2 HN30 N30 . .
SY2 C31 N30 C32 .
SY2 H31 C31 . .
SY2 H31A C31 . .
SY2 C32 C31 C33 .
SY2 H32 C32 . .
SY2 H32A C32 . .
SY2 C33 C32 C34 .
SY2 H33 C33 . .
SY2 H33A C33 . .
SY2 C34 C33 H34 .
SY2 H34A C34 . .
SY2 H34 C34 . END
SY2 C18 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
SY2 C8 O9 double 1.220 0.020
SY2 H6 C6 single 1.059 0.020
SY2 H6A C6 single 1.059 0.020
SY2 H6B C6 single 1.059 0.020
SY2 H5 C5 single 1.059 0.020
SY2 H5A C5 single 1.059 0.020
SY2 H5B C5 single 1.059 0.020
SY2 C6 C4 single 1.524 0.020
SY2 C5 C4 single 1.524 0.020
SY2 H4 C4 single 1.099 0.020
SY2 O2 C1 deloc 1.250 0.020
SY2 O35 C1 deloc 1.250 0.020
SY2 C1 C3 single 1.500 0.020
SY2 C4 C3 single 1.524 0.020
SY2 H3 C3 single 1.099 0.020
SY2 N7 C8 single 1.330 0.020
SY2 C3 N7 single 1.450 0.020
SY2 HN7 N7 single 1.010 0.020
SY2 N36 C8 single 1.330 0.020
SY2 C11 N36 single 1.450 0.020
SY2 HN36 N36 single 1.010 0.020
SY2 C15 C11 single 1.500 0.020
SY2 H11 C11 single 1.099 0.020
SY2 O16 C15 double 1.220 0.020
SY2 N17 C15 single 1.330 0.020
SY2 C18 N17 single 1.450 0.020
SY2 HN17 N17 single 1.010 0.020
SY2 C18 C34 single 1.524 0.020
SY2 C19 C18 single 1.500 0.020
SY2 H18 C18 single 1.099 0.020
SY2 H34 C34 single 1.092 0.020
SY2 H34A C34 single 1.092 0.020
SY2 C34 C33 single 1.524 0.020
SY2 C33 C32 single 1.524 0.020
SY2 H33 C33 single 1.092 0.020
SY2 H33A C33 single 1.092 0.020
SY2 C32 C31 single 1.524 0.020
SY2 H32 C32 single 1.092 0.020
SY2 H32A C32 single 1.092 0.020
SY2 C31 N30 single 1.450 0.020
SY2 H31 C31 single 1.092 0.020
SY2 H31A C31 single 1.092 0.020
SY2 N30 C28 single 1.330 0.020
SY2 HN30 N30 single 1.010 0.020
SY2 O29 C28 double 1.220 0.020
SY2 C28 C27 single 1.475 0.020
SY2 C27 C26 double 1.330 0.020
SY2 C26 C22 single 1.510 0.020
SY2 C23 C22 single 1.524 0.020
SY2 H22 C22 single 1.099 0.020
SY2 C24 C23 single 1.524 0.020
SY2 H23 C23 single 1.099 0.020
SY2 C25 C23 single 1.524 0.020
SY2 H25 C25 single 1.059 0.020
SY2 H25A C25 single 1.059 0.020
SY2 H25B C25 single 1.059 0.020
SY2 H24 C24 single 1.059 0.020
SY2 H24A C24 single 1.059 0.020
SY2 H24B C24 single 1.059 0.020
SY2 C22 N21 single 1.450 0.020
SY2 HN21 N21 single 1.010 0.020
SY2 N21 C19 single 1.330 0.020
SY2 O20 C19 double 1.220 0.020
SY2 C12 C11 single 1.524 0.020
SY2 C13 C12 single 1.524 0.020
SY2 H12 C12 single 1.099 0.020
SY2 C14 C12 single 1.524 0.020
SY2 H14 C14 single 1.059 0.020
SY2 H14A C14 single 1.059 0.020
SY2 H14B C14 single 1.059 0.020
SY2 H13 C13 single 1.059 0.020
SY2 H13A C13 single 1.059 0.020
SY2 H13B C13 single 1.059 0.020
SY2 H27 C27 single 1.077 0.020
SY2 H26 C26 single 1.077 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
SY2 O9 C8 N7 123.000 3.000
SY2 O9 C8 N36 123.000 3.000
SY2 N7 C8 N36 120.000 3.000
SY2 C8 N7 HN7 120.000 3.000
SY2 C8 N7 C3 121.500 3.000
SY2 HN7 N7 C3 118.500 3.000
SY2 N7 C3 H3 108.550 3.000
SY2 N7 C3 C1 111.600 3.000
SY2 N7 C3 C4 110.000 3.000
SY2 H3 C3 C1 108.810 3.000
SY2 H3 C3 C4 108.340 3.000
SY2 C1 C3 C4 109.470 3.000
SY2 C3 C1 O35 118.500 3.000
SY2 C3 C1 O2 118.500 3.000
SY2 O35 C1 O2 123.000 3.000
SY2 C3 C4 H4 108.340 3.000
SY2 C3 C4 C5 111.000 3.000
SY2 C3 C4 C6 111.000 3.000
SY2 H4 C4 C5 108.340 3.000
SY2 H4 C4 C6 108.340 3.000
SY2 C5 C4 C6 111.000 3.000
SY2 C4 C5 H5B 109.470 3.000
SY2 C4 C5 H5A 109.470 3.000
SY2 C4 C5 H5 109.470 3.000
SY2 H5B C5 H5A 109.470 3.000
SY2 H5B C5 H5 109.470 3.000
SY2 H5A C5 H5 109.470 3.000
SY2 C4 C6 H6B 109.470 3.000
SY2 C4 C6 H6A 109.470 3.000
SY2 C4 C6 H6 109.470 3.000
SY2 H6B C6 H6A 109.470 3.000
SY2 H6B C6 H6 109.470 3.000
SY2 H6A C6 H6 109.470 3.000
SY2 C8 N36 HN36 120.000 3.000
SY2 C8 N36 C11 121.500 3.000
SY2 HN36 N36 C11 118.500 3.000
SY2 N36 C11 H11 108.550 3.000
SY2 N36 C11 C12 110.000 3.000
SY2 N36 C11 C15 111.600 3.000
SY2 H11 C11 C12 108.340 3.000
SY2 H11 C11 C15 108.810 3.000
SY2 C12 C11 C15 109.470 3.000
SY2 C11 C12 H12 108.340 3.000
SY2 C11 C12 C13 111.000 3.000
SY2 C11 C12 C14 111.000 3.000
SY2 H12 C12 C13 108.340 3.000
SY2 H12 C12 C14 108.340 3.000
SY2 C13 C12 C14 111.000 3.000
SY2 C12 C13 H13B 109.470 3.000
SY2 C12 C13 H13A 109.470 3.000
SY2 C12 C13 H13 109.470 3.000
SY2 H13B C13 H13A 109.470 3.000
SY2 H13B C13 H13 109.470 3.000
SY2 H13A C13 H13 109.470 3.000
SY2 C12 C14 H14B 109.470 3.000
SY2 C12 C14 H14A 109.470 3.000
SY2 C12 C14 H14 109.470 3.000
SY2 H14B C14 H14A 109.470 3.000
SY2 H14B C14 H14 109.470 3.000
SY2 H14A C14 H14 109.470 3.000
SY2 C11 C15 O16 120.500 3.000
SY2 C11 C15 N17 116.500 3.000
SY2 O16 C15 N17 123.000 3.000
SY2 C15 N17 HN17 120.000 3.000
SY2 C15 N17 C18 121.500 3.000
SY2 HN17 N17 C18 118.500 3.000
SY2 N17 C18 H18 108.550 3.000
SY2 N17 C18 C19 111.600 3.000
SY2 N17 C18 C34 110.000 3.000
SY2 H18 C18 C19 108.810 3.000
SY2 H18 C18 C34 108.340 3.000
SY2 C19 C18 C34 109.470 3.000
SY2 C18 C19 O20 120.500 3.000
SY2 C18 C19 N21 116.500 3.000
SY2 O20 C19 N21 123.000 3.000
SY2 C19 N21 HN21 120.000 3.000
SY2 C19 N21 C22 121.500 3.000
SY2 HN21 N21 C22 118.500 3.000
SY2 N21 C22 H22 108.550 3.000
SY2 N21 C22 C23 110.000 3.000
SY2 N21 C22 C26 111.600 3.000
SY2 H22 C22 C23 108.340 3.000
SY2 H22 C22 C26 108.810 3.000
SY2 C23 C22 C26 109.470 3.000
SY2 C22 C23 H23 108.340 3.000
SY2 C22 C23 C24 111.000 3.000
SY2 C22 C23 C25 111.000 3.000
SY2 H23 C23 C24 108.340 3.000
SY2 H23 C23 C25 108.340 3.000
SY2 C24 C23 C25 111.000 3.000
SY2 C23 C24 H24B 109.470 3.000
SY2 C23 C24 H24A 109.470 3.000
SY2 C23 C24 H24 109.470 3.000
SY2 H24B C24 H24A 109.470 3.000
SY2 H24B C24 H24 109.470 3.000
SY2 H24A C24 H24 109.470 3.000
SY2 C23 C25 H25B 109.470 3.000
SY2 C23 C25 H25A 109.470 3.000
SY2 C23 C25 H25 109.470 3.000
SY2 H25B C25 H25A 109.470 3.000
SY2 H25B C25 H25 109.470 3.000
SY2 H25A C25 H25 109.470 3.000
SY2 C22 C26 H26 120.000 3.000
SY2 C22 C26 C27 120.000 3.000
SY2 H26 C26 C27 120.000 3.000
SY2 C26 C27 H27 120.000 3.000
SY2 C26 C27 C28 120.000 3.000
SY2 H27 C27 C28 120.000 3.000
SY2 C27 C28 O29 120.500 3.000
SY2 C27 C28 N30 120.000 3.000
SY2 O29 C28 N30 123.000 3.000
SY2 C28 N30 HN30 120.000 3.000
SY2 C28 N30 C31 121.500 3.000
SY2 HN30 N30 C31 118.500 3.000
SY2 N30 C31 H31 109.470 3.000
SY2 N30 C31 H31A 109.470 3.000
SY2 N30 C31 C32 112.000 3.000
SY2 H31 C31 H31A 107.900 3.000
SY2 H31 C31 C32 109.470 3.000
SY2 H31A C31 C32 109.470 3.000
SY2 C31 C32 H32 109.470 3.000
SY2 C31 C32 H32A 109.470 3.000
SY2 C31 C32 C33 111.000 3.000
SY2 H32 C32 H32A 107.900 3.000
SY2 H32 C32 C33 109.470 3.000
SY2 H32A C32 C33 109.470 3.000
SY2 C32 C33 H33 109.470 3.000
SY2 C32 C33 H33A 109.470 3.000
SY2 C32 C33 C34 111.000 3.000
SY2 H33 C33 H33A 107.900 3.000
SY2 H33 C33 C34 109.470 3.000
SY2 H33A C33 C34 109.470 3.000
SY2 C33 C34 H34A 109.470 3.000
SY2 C33 C34 H34 109.470 3.000
SY2 C33 C34 C18 111.000 3.000
SY2 H34A C34 H34 107.900 3.000
SY2 H34A C34 C18 109.470 3.000
SY2 H34 C34 C18 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
SY2 CONST_1 O9 C8 N7 C3 0.000 0.000 0
SY2 var_1 C8 N7 C3 C4 85.037 20.000 3
SY2 var_2 N7 C3 C1 O2 0.028 20.000 3
SY2 var_3 N7 C3 C4 C6 179.992 20.000 3
SY2 var_4 C3 C4 C5 H5 -59.951 20.000 3
SY2 var_5 C3 C4 C6 H6 179.999 20.000 3
SY2 CONST_2 O9 C8 N36 C11 0.000 0.000 0
SY2 var_6 C8 N36 C11 C15 -154.995 20.000 3
SY2 var_7 N36 C11 C12 C14 -176.533 20.000 3
SY2 var_8 C11 C12 C13 H13 59.975 20.000 3
SY2 var_9 C11 C12 C14 H14 63.152 20.000 3
SY2 var_10 N36 C11 C15 N17 150.655 20.000 3
SY2 CONST_3 C11 C15 N17 C18 180.000 0.000 0
SY2 var_11 C15 N17 C18 C19 -81.740 20.000 3
SY2 var_12 N17 C18 C34 C33 92.090 20.000 3
SY2 var_13 N17 C18 C19 N21 9.403 20.000 3
SY2 CONST_4 C18 C19 N21 C22 180.000 0.000 0
SY2 var_14 C19 N21 C22 C26 42.515 20.000 3
SY2 var_15 N21 C22 C23 C25 -179.682 20.000 3
SY2 var_16 C22 C23 C24 H24 59.965 20.000 3
SY2 var_17 C22 C23 C25 H25 63.351 20.000 3
SY2 var_18 N21 C22 C26 C27 44.180 20.000 1
SY2 CONST_5 C22 C26 C27 C28 -170.477 0.000 0
SY2 var_19 C26 C27 C28 N30 165.766 20.000 1
SY2 CONST_6 C27 C28 N30 C31 0.000 0.000 0
SY2 var_20 C28 N30 C31 C32 -65.264 20.000 3
SY2 var_21 N30 C31 C32 C33 -14.787 20.000 3
SY2 var_22 C31 C32 C33 C34 -178.118 20.000 3
SY2 var_23 C32 C33 C34 C18 -74.741 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
SY2 chir_01 C4 C6 C5 C3 negativ
SY2 chir_02 C3 C4 C1 N7 negativ
SY2 chir_03 C11 N36 C15 C12 positiv
SY2 chir_04 C18 N17 C34 C19 negativ
SY2 chir_05 C22 C26 C23 N21 positiv
SY2 chir_06 C23 C22 C25 C24 negativ
SY2 chir_07 C12 C11 C14 C13 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
SY2 plan-1 C8 0.020
SY2 plan-1 N7 0.020
SY2 plan-1 N36 0.020
SY2 plan-1 O9 0.020
SY2 plan-1 HN7 0.020
SY2 plan-1 HN36 0.020
SY2 plan-2 C1 0.020
SY2 plan-2 O2 0.020
SY2 plan-2 C3 0.020
SY2 plan-2 O35 0.020
SY2 plan-3 N7 0.020
SY2 plan-3 C8 0.020
SY2 plan-3 C3 0.020
SY2 plan-3 HN7 0.020
SY2 plan-4 N36 0.020
SY2 plan-4 C8 0.020
SY2 plan-4 C11 0.020
SY2 plan-4 HN36 0.020
SY2 plan-5 C15 0.020
SY2 plan-5 C11 0.020
SY2 plan-5 N17 0.020
SY2 plan-5 O16 0.020
SY2 plan-5 HN17 0.020
SY2 plan-6 N17 0.020
SY2 plan-6 C15 0.020
SY2 plan-6 C18 0.020
SY2 plan-6 HN17 0.020
SY2 plan-7 N30 0.020
SY2 plan-7 C31 0.020
SY2 plan-7 C28 0.020
SY2 plan-7 HN30 0.020
SY2 plan-8 C28 0.020
SY2 plan-8 N30 0.020
SY2 plan-8 O29 0.020
SY2 plan-8 C27 0.020
SY2 plan-8 HN30 0.020
SY2 plan-8 H27 0.020
SY2 plan-9 C27 0.020
SY2 plan-9 C28 0.020
SY2 plan-9 C26 0.020
SY2 plan-9 H27 0.020
SY2 plan-9 C22 0.020
SY2 plan-9 H26 0.020
SY2 plan-10 N21 0.020
SY2 plan-10 C22 0.020
SY2 plan-10 C19 0.020
SY2 plan-10 HN21 0.020
SY2 plan-11 C19 0.020
SY2 plan-11 C18 0.020
SY2 plan-11 N21 0.020
SY2 plan-11 O20 0.020
SY2 plan-11 HN21 0.020
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