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
|
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
PGD PGD '"2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7' non-polymer 69 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PGD
#
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
PGD O17 O O 0.000 0.000 0.000 0.000
PGD C17 C CR6 0.000 -0.628 -0.890 -0.545
PGD N18 N NRD6 0.000 -0.503 -1.133 -1.857
PGD C19 C CR6 0.000 -1.182 -2.092 -2.457
PGD N19 N NH2 0.000 -0.978 -2.271 -3.802
PGD H192 H H 0.000 -1.478 -2.996 -4.303
PGD H191 H H 0.000 -0.327 -1.679 -4.304
PGD N20 N NRD6 0.000 -2.053 -2.901 -1.849
PGD C21 C CR6 0.000 -2.297 -2.796 -0.564
PGD C16 C CR6 0.000 -1.570 -1.758 0.215
PGD N15 N N 0.000 -1.767 -1.627 1.479
PGD N22 N NH1 0.000 -3.192 -3.590 0.095
PGD H22 H H 0.000 -3.438 -4.508 -0.248
PGD C23 C CH1 0.000 -3.781 -3.044 1.328
PGD H23 H H 0.000 -4.328 -3.837 1.856
PGD O11 O O2 0.000 -4.680 -1.985 0.997
PGD C14 C CH1 0.000 -2.673 -2.501 2.228
PGD H14 H H 0.000 -2.099 -3.344 2.640
PGD C13 C C 0.000 -3.290 -1.725 3.364
PGD S13 S SH1 0.000 -2.305 -1.290 4.758
PGD H13 H H 0.000 -3.003 -0.514 5.593
PGD C12 C C 0.000 -4.566 -1.373 3.323
PGD S12 S SH1 0.000 -5.243 -0.466 4.674
PGD H12 H H 0.000 -5.636 -1.300 5.641
PGD C11 C CH1 0.000 -5.455 -1.713 2.162
PGD H11 H H 0.000 -6.055 -2.599 2.412
PGD C10 C CH2 0.000 -6.390 -0.535 1.881
PGD H101 H H 0.000 -5.797 0.348 1.633
PGD H102 H H 0.000 -6.992 -0.329 2.768
PGD O3A O O2 0.000 -7.248 -0.858 0.785
PGD PA P P 0.000 -8.200 0.419 0.547
PGD O1A O OP -0.500 -8.990 0.683 1.774
PGD O2A O OP -0.500 -7.366 1.604 0.231
PGD O3B O O2 0.000 -9.198 0.123 -0.681
PGD PB P P 0.000 -10.113 1.434 -0.863
PGD O1B O OP -0.500 -9.250 2.603 -1.156
PGD O2B O OP -0.500 -10.873 1.682 0.386
PGD "O5'" O O2 0.000 -11.141 1.206 -2.080
PGD "C5'" C CH2 0.000 -11.922 2.397 -2.190
PGD "H5'1" H H 0.000 -11.264 3.246 -2.389
PGD "H5'2" H H 0.000 -12.459 2.567 -1.254
PGD "C4'" C CH1 0.000 -12.924 2.247 -3.335
PGD "H4'" H H 0.000 -12.397 2.088 -4.286
PGD "C3'" C CH1 0.000 -13.833 3.492 -3.426
PGD "H3'" H H 0.000 -13.885 4.002 -2.454
PGD "O3'" O OH1 0.000 -13.360 4.386 -4.435
PGD "HO3'" H H 0.000 -13.940 5.159 -4.478
PGD "C2'" C CH1 0.000 -15.218 2.921 -3.813
PGD "H2'" H H 0.000 -15.958 3.147 -3.033
PGD "O2'" O OH1 0.000 -15.642 3.445 -5.072
PGD "HO2'" H H 0.000 -15.727 4.406 -5.007
PGD "C1'" C CH1 0.000 -14.979 1.397 -3.906
PGD "H1'" H H 0.000 -14.770 1.106 -4.945
PGD "O4'" O O2 0.000 -13.826 1.150 -3.072
PGD N9 N NR5 0.000 -16.143 0.668 -3.398
PGD C4 C CR56 0.000 -17.211 0.232 -4.134
PGD C5 C CR56 0.000 -18.067 -0.410 -3.234
PGD N7 N NRD5 0.000 -17.492 -0.337 -2.009
PGD C8 C CR15 0.000 -16.360 0.297 -2.103
PGD H8 H H 0.000 -15.689 0.499 -1.277
PGD N3 N NRD6 0.000 -17.543 0.304 -5.428
PGD C2 C CR6 0.000 -18.665 -0.218 -5.872
PGD N2 N NH2 0.000 -18.963 -0.119 -7.207
PGD HN22 H H 0.000 -19.822 -0.514 -7.570
PGD HN21 H H 0.000 -18.326 0.351 -7.840
PGD N1 N NR16 0.000 -19.542 -0.850 -5.043
PGD HN1 H H 0.000 -20.424 -1.245 -5.427
PGD C6 C CR6 0.000 -19.272 -0.967 -3.725
PGD O6 O O 0.000 -20.048 -1.535 -2.976
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
PGD O17 n/a C17 START
PGD C17 O17 N18 .
PGD N18 C17 C19 .
PGD C19 N18 N20 .
PGD N19 C19 H191 .
PGD H192 N19 . .
PGD H191 N19 . .
PGD N20 C19 C21 .
PGD C21 N20 N22 .
PGD C16 C21 N15 .
PGD N15 C16 . .
PGD N22 C21 C23 .
PGD H22 N22 . .
PGD C23 N22 C14 .
PGD H23 C23 . .
PGD O11 C23 . .
PGD C14 C23 C13 .
PGD H14 C14 . .
PGD C13 C14 C12 .
PGD S13 C13 H13 .
PGD H13 S13 . .
PGD C12 C13 C11 .
PGD S12 C12 H12 .
PGD H12 S12 . .
PGD C11 C12 C10 .
PGD H11 C11 . .
PGD C10 C11 O3A .
PGD H101 C10 . .
PGD H102 C10 . .
PGD O3A C10 PA .
PGD PA O3A O3B .
PGD O1A PA . .
PGD O2A PA . .
PGD O3B PA PB .
PGD PB O3B "O5'" .
PGD O1B PB . .
PGD O2B PB . .
PGD "O5'" PB "C5'" .
PGD "C5'" "O5'" "C4'" .
PGD "H5'1" "C5'" . .
PGD "H5'2" "C5'" . .
PGD "C4'" "C5'" "C3'" .
PGD "H4'" "C4'" . .
PGD "C3'" "C4'" "C2'" .
PGD "H3'" "C3'" . .
PGD "O3'" "C3'" "HO3'" .
PGD "HO3'" "O3'" . .
PGD "C2'" "C3'" "C1'" .
PGD "H2'" "C2'" . .
PGD "O2'" "C2'" "HO2'" .
PGD "HO2'" "O2'" . .
PGD "C1'" "C2'" N9 .
PGD "H1'" "C1'" . .
PGD "O4'" "C1'" . .
PGD N9 "C1'" C4 .
PGD C4 N9 N3 .
PGD C5 C4 N7 .
PGD N7 C5 C8 .
PGD C8 N7 H8 .
PGD H8 C8 . .
PGD N3 C4 C2 .
PGD C2 N3 N1 .
PGD N2 C2 HN21 .
PGD HN22 N2 . .
PGD HN21 N2 . .
PGD N1 C2 C6 .
PGD HN1 N1 . .
PGD C6 N1 O6 .
PGD O6 C6 . END
PGD "C4'" "O4'" . ADD
PGD N9 C8 . ADD
PGD C5 C6 . ADD
PGD C11 O11 . ADD
PGD C14 N15 . ADD
PGD C16 C17 . 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
PGD O1B PB deloc 1.510 0.020
PGD O2B PB deloc 1.510 0.020
PGD PB O3B single 1.610 0.020
PGD "O5'" PB single 1.610 0.020
PGD O3B PA single 1.610 0.020
PGD PA O3A single 1.610 0.020
PGD O3A C10 single 1.426 0.020
PGD O1A PA deloc 1.510 0.020
PGD O2A PA deloc 1.510 0.020
PGD "C5'" "O5'" single 1.426 0.020
PGD "C4'" "C5'" single 1.524 0.020
PGD "H5'1" "C5'" single 1.092 0.020
PGD "H5'2" "C5'" single 1.092 0.020
PGD "C4'" "O4'" single 1.426 0.020
PGD "C3'" "C4'" single 1.524 0.020
PGD "H4'" "C4'" single 1.099 0.020
PGD "O4'" "C1'" single 1.426 0.020
PGD "O3'" "C3'" single 1.432 0.020
PGD "C2'" "C3'" single 1.524 0.020
PGD "H3'" "C3'" single 1.099 0.020
PGD "HO3'" "O3'" single 0.967 0.020
PGD "O2'" "C2'" single 1.432 0.020
PGD "C1'" "C2'" single 1.524 0.020
PGD "H2'" "C2'" single 1.099 0.020
PGD "HO2'" "O2'" single 0.967 0.020
PGD N9 "C1'" single 1.485 0.020
PGD "H1'" "C1'" single 1.099 0.020
PGD N9 C8 single 1.337 0.020
PGD C4 N9 single 1.337 0.020
PGD C8 N7 double 1.350 0.020
PGD H8 C8 single 1.083 0.020
PGD N7 C5 single 1.350 0.020
PGD C5 C6 single 1.490 0.020
PGD C5 C4 double 1.490 0.020
PGD O6 C6 double 1.250 0.020
PGD C6 N1 single 1.337 0.020
PGD N1 C2 single 1.337 0.020
PGD HN1 N1 single 1.040 0.020
PGD N2 C2 single 1.355 0.020
PGD C2 N3 double 1.350 0.020
PGD HN21 N2 single 1.010 0.020
PGD HN22 N2 single 1.010 0.020
PGD N3 C4 single 1.355 0.020
PGD C10 C11 single 1.524 0.020
PGD H101 C10 single 1.092 0.020
PGD H102 C10 single 1.092 0.020
PGD C11 O11 single 1.426 0.020
PGD C11 C12 single 1.500 0.020
PGD H11 C11 single 1.099 0.020
PGD O11 C23 single 1.426 0.020
PGD S12 C12 single 1.690 0.020
PGD C12 C13 double 1.330 0.020
PGD H12 S12 single 1.330 0.020
PGD S13 C13 single 1.690 0.020
PGD C13 C14 single 1.500 0.020
PGD H13 S13 single 1.330 0.020
PGD C14 N15 single 1.455 0.020
PGD C14 C23 single 1.524 0.020
PGD H14 C14 single 1.099 0.020
PGD N15 C16 double 1.355 0.020
PGD C16 C17 single 1.487 0.020
PGD C16 C21 single 1.487 0.020
PGD C17 O17 double 1.250 0.020
PGD N18 C17 single 1.350 0.020
PGD C19 N18 double 1.350 0.020
PGD N19 C19 single 1.355 0.020
PGD N20 C19 single 1.350 0.020
PGD H191 N19 single 1.010 0.020
PGD H192 N19 single 1.010 0.020
PGD C21 N20 double 1.350 0.020
PGD N22 C21 single 1.350 0.020
PGD C23 N22 single 1.450 0.020
PGD H22 N22 single 1.010 0.020
PGD H23 C23 single 1.099 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
PGD O17 C17 N18 120.000 3.000
PGD O17 C17 C16 120.000 3.000
PGD N18 C17 C16 120.000 3.000
PGD C17 N18 C19 120.000 3.000
PGD N18 C19 N19 120.000 3.000
PGD N18 C19 N20 120.000 3.000
PGD N19 C19 N20 120.000 3.000
PGD C19 N19 H192 120.000 3.000
PGD C19 N19 H191 120.000 3.000
PGD H192 N19 H191 120.000 3.000
PGD C19 N20 C21 120.000 3.000
PGD N20 C21 C16 120.000 3.000
PGD N20 C21 N22 120.000 3.000
PGD C16 C21 N22 120.000 3.000
PGD C21 C16 N15 120.000 3.000
PGD C21 C16 C17 120.000 3.000
PGD N15 C16 C17 120.000 3.000
PGD C16 N15 C14 120.000 3.000
PGD C21 N22 H22 120.000 3.000
PGD C21 N22 C23 120.000 3.000
PGD H22 N22 C23 118.500 3.000
PGD N22 C23 H23 108.550 3.000
PGD N22 C23 O11 109.500 3.000
PGD N22 C23 C14 110.000 3.000
PGD H23 C23 O11 109.470 3.000
PGD H23 C23 C14 108.340 3.000
PGD O11 C23 C14 109.470 3.000
PGD C23 O11 C11 111.800 3.000
PGD C23 C14 H14 108.340 3.000
PGD C23 C14 C13 109.470 3.000
PGD C23 C14 N15 105.000 3.000
PGD H14 C14 C13 108.810 3.000
PGD H14 C14 N15 109.470 3.000
PGD C13 C14 N15 111.600 3.000
PGD C14 C13 S13 120.000 3.000
PGD C14 C13 C12 120.000 3.000
PGD S13 C13 C12 120.000 3.000
PGD C13 S13 H13 109.500 3.000
PGD C13 C12 S12 120.000 3.000
PGD C13 C12 C11 120.000 3.000
PGD S12 C12 C11 120.000 3.000
PGD C12 S12 H12 109.500 3.000
PGD C12 C11 H11 108.810 3.000
PGD C12 C11 C10 109.470 3.000
PGD C12 C11 O11 109.470 3.000
PGD H11 C11 C10 108.340 3.000
PGD H11 C11 O11 109.470 3.000
PGD C10 C11 O11 109.470 3.000
PGD C11 C10 H101 109.470 3.000
PGD C11 C10 H102 109.470 3.000
PGD C11 C10 O3A 109.470 3.000
PGD H101 C10 H102 107.900 3.000
PGD H101 C10 O3A 109.470 3.000
PGD H102 C10 O3A 109.470 3.000
PGD C10 O3A PA 120.500 3.000
PGD O3A PA O1A 108.200 3.000
PGD O3A PA O2A 108.200 3.000
PGD O3A PA O3B 102.600 3.000
PGD O1A PA O2A 119.900 3.000
PGD O1A PA O3B 108.200 3.000
PGD O2A PA O3B 108.200 3.000
PGD PA O3B PB 120.500 3.000
PGD O3B PB O1B 108.200 3.000
PGD O3B PB O2B 108.200 3.000
PGD O3B PB "O5'" 102.600 3.000
PGD O1B PB O2B 119.900 3.000
PGD O1B PB "O5'" 108.200 3.000
PGD O2B PB "O5'" 108.200 3.000
PGD PB "O5'" "C5'" 120.500 3.000
PGD "O5'" "C5'" "H5'1" 109.470 3.000
PGD "O5'" "C5'" "H5'2" 109.470 3.000
PGD "O5'" "C5'" "C4'" 109.470 3.000
PGD "H5'1" "C5'" "H5'2" 107.900 3.000
PGD "H5'1" "C5'" "C4'" 109.470 3.000
PGD "H5'2" "C5'" "C4'" 109.470 3.000
PGD "C5'" "C4'" "H4'" 108.340 3.000
PGD "C5'" "C4'" "C3'" 111.000 3.000
PGD "C5'" "C4'" "O4'" 109.470 3.000
PGD "H4'" "C4'" "C3'" 108.340 3.000
PGD "H4'" "C4'" "O4'" 109.470 3.000
PGD "C3'" "C4'" "O4'" 109.470 3.000
PGD "C4'" "C3'" "H3'" 108.340 3.000
PGD "C4'" "C3'" "O3'" 109.470 3.000
PGD "C4'" "C3'" "C2'" 111.000 3.000
PGD "H3'" "C3'" "O3'" 109.470 3.000
PGD "H3'" "C3'" "C2'" 108.340 3.000
PGD "O3'" "C3'" "C2'" 109.470 3.000
PGD "C3'" "O3'" "HO3'" 109.470 3.000
PGD "C3'" "C2'" "H2'" 108.340 3.000
PGD "C3'" "C2'" "O2'" 109.470 3.000
PGD "C3'" "C2'" "C1'" 111.000 3.000
PGD "H2'" "C2'" "O2'" 109.470 3.000
PGD "H2'" "C2'" "C1'" 108.340 3.000
PGD "O2'" "C2'" "C1'" 109.470 3.000
PGD "C2'" "O2'" "HO2'" 109.470 3.000
PGD "C2'" "C1'" "H1'" 108.340 3.000
PGD "C2'" "C1'" "O4'" 109.470 3.000
PGD "C2'" "C1'" N9 109.470 3.000
PGD "H1'" "C1'" "O4'" 109.470 3.000
PGD "H1'" "C1'" N9 109.470 3.000
PGD "O4'" "C1'" N9 109.470 3.000
PGD "C1'" "O4'" "C4'" 111.800 3.000
PGD "C1'" N9 C4 126.000 3.000
PGD "C1'" N9 C8 126.000 3.000
PGD C4 N9 C8 108.000 3.000
PGD N9 C4 C5 108.000 3.000
PGD N9 C4 N3 132.000 3.000
PGD C5 C4 N3 120.000 3.000
PGD C4 C5 N7 108.000 3.000
PGD C4 C5 C6 120.000 3.000
PGD N7 C5 C6 132.000 3.000
PGD C5 N7 C8 108.000 3.000
PGD N7 C8 H8 126.000 3.000
PGD N7 C8 N9 108.000 3.000
PGD H8 C8 N9 126.000 3.000
PGD C4 N3 C2 120.000 3.000
PGD N3 C2 N2 120.000 3.000
PGD N3 C2 N1 120.000 3.000
PGD N2 C2 N1 120.000 3.000
PGD C2 N2 HN22 120.000 3.000
PGD C2 N2 HN21 120.000 3.000
PGD HN22 N2 HN21 120.000 3.000
PGD C2 N1 HN1 120.000 3.000
PGD C2 N1 C6 120.000 3.000
PGD HN1 N1 C6 120.000 3.000
PGD N1 C6 O6 120.000 3.000
PGD N1 C6 C5 120.000 3.000
PGD O6 C6 C5 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
PGD CONST_1 O17 C17 N18 C19 180.000 0.000 0
PGD CONST_2 C17 N18 C19 N20 0.000 0.000 0
PGD CONST_3 N18 C19 N19 H191 -0.079 0.000 0
PGD CONST_4 N18 C19 N20 C21 0.000 0.000 0
PGD CONST_5 C19 N20 C21 N22 180.000 0.000 0
PGD CONST_6 N20 C21 C16 N15 180.000 0.000 0
PGD CONST_7 C21 C16 C17 O17 180.000 0.000 0
PGD var_1 C21 C16 N15 C14 0.000 20.000 1
PGD var_2 N20 C21 N22 C23 -150.000 20.000 1
PGD var_3 C21 N22 C23 C14 -60.000 20.000 3
PGD var_4 N22 C23 O11 C11 180.000 20.000 1
PGD var_5 N22 C23 C14 C13 180.000 20.000 3
PGD var_6 C23 C14 N15 C16 -30.000 20.000 3
PGD var_7 C23 C14 C13 C12 0.000 20.000 3
PGD var_8 C14 C13 S13 H13 174.791 20.000 1
PGD var_9 C14 C13 C12 C11 0.000 20.000 1
PGD var_10 C13 C12 S12 H12 -84.972 20.000 1
PGD var_11 C13 C12 C11 C10 -150.000 20.000 3
PGD var_12 C12 C11 O11 C23 60.000 20.000 1
PGD var_13 C12 C11 C10 O3A -179.408 20.000 3
PGD var_14 C11 C10 O3A PA 179.953 20.000 1
PGD var_15 C10 O3A PA O3B 179.987 20.000 1
PGD var_16 O3A PA O3B PB -179.951 20.000 1
PGD var_17 PA O3B PB "O5'" -179.979 20.000 1
PGD var_18 O3B PB "O5'" "C5'" 179.951 20.000 1
PGD var_19 PB "O5'" "C5'" "C4'" 179.984 20.000 1
PGD var_20 "O5'" "C5'" "C4'" "C3'" 176.935 20.000 3
PGD var_21 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
PGD var_22 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
PGD var_23 "C4'" "C3'" "O3'" "HO3'" -179.957 20.000 1
PGD var_24 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
PGD var_25 "C3'" "C2'" "O2'" "HO2'" -61.490 20.000 1
PGD var_26 "C3'" "C2'" "C1'" N9 150.000 20.000 3
PGD var_27 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
PGD var_28 "C2'" "C1'" N9 C4 91.554 20.000 1
PGD CONST_8 "C1'" N9 C8 N7 180.000 0.000 0
PGD CONST_9 "C1'" N9 C4 N3 0.000 0.000 0
PGD CONST_10 N9 C4 C5 N7 0.000 0.000 0
PGD CONST_11 C4 C5 C6 N1 0.000 0.000 0
PGD CONST_12 C4 C5 N7 C8 0.000 0.000 0
PGD CONST_13 C5 N7 C8 N9 0.000 0.000 0
PGD CONST_14 N9 C4 N3 C2 180.000 0.000 0
PGD CONST_15 C4 N3 C2 N1 0.000 0.000 0
PGD CONST_16 N3 C2 N2 HN21 -0.045 0.000 0
PGD CONST_17 N3 C2 N1 C6 0.000 0.000 0
PGD CONST_18 C2 N1 C6 O6 180.000 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
PGD chir_01 "C4'" "C5'" "O4'" "C3'" negativ
PGD chir_02 "C3'" "C4'" "O3'" "C2'" negativ
PGD chir_03 "C2'" "C3'" "O2'" "C1'" negativ
PGD chir_04 "C1'" "O4'" "C2'" N9 positiv
PGD chir_05 C11 C10 O11 C12 negativ
PGD chir_06 C14 C13 N15 C23 positiv
PGD chir_07 C23 O11 C14 N22 positiv
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
PGD plan-1 N9 0.020
PGD plan-1 "C1'" 0.020
PGD plan-1 C8 0.020
PGD plan-1 C4 0.020
PGD plan-1 N7 0.020
PGD plan-1 H8 0.020
PGD plan-1 C5 0.020
PGD plan-1 C6 0.020
PGD plan-1 N1 0.020
PGD plan-1 C2 0.020
PGD plan-1 N3 0.020
PGD plan-1 O6 0.020
PGD plan-1 HN1 0.020
PGD plan-1 N2 0.020
PGD plan-1 HN22 0.020
PGD plan-1 HN21 0.020
PGD plan-2 N2 0.020
PGD plan-2 C2 0.020
PGD plan-2 HN21 0.020
PGD plan-2 HN22 0.020
PGD plan-3 C12 0.020
PGD plan-3 C11 0.020
PGD plan-3 S12 0.020
PGD plan-3 C13 0.020
PGD plan-4 C13 0.020
PGD plan-4 C12 0.020
PGD plan-4 S13 0.020
PGD plan-4 C14 0.020
PGD plan-5 N15 0.020
PGD plan-5 C14 0.020
PGD plan-5 C16 0.020
PGD plan-6 C16 0.020
PGD plan-6 N15 0.020
PGD plan-6 C17 0.020
PGD plan-6 C21 0.020
PGD plan-6 N18 0.020
PGD plan-6 C19 0.020
PGD plan-6 N20 0.020
PGD plan-6 O17 0.020
PGD plan-6 N19 0.020
PGD plan-6 N22 0.020
PGD plan-6 H192 0.020
PGD plan-6 H191 0.020
PGD plan-6 H22 0.020
PGD plan-7 N19 0.020
PGD plan-7 C19 0.020
PGD plan-7 H191 0.020
PGD plan-7 H192 0.020
PGD plan-8 N22 0.020
PGD plan-8 C21 0.020
PGD plan-8 C23 0.020
PGD plan-8 H22 0.020
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