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
|
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
CSF CSF '. ' non-polymer 70 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSF
#
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
CSF F3A F F 0.000 0.000 0.000 0.000
CSF C3A C CH1 0.000 -1.245 -0.617 0.164
CSF H3A H H 0.000 -1.407 -0.841 1.228
CSF C4A C CH1 0.000 -1.283 -1.917 -0.645
CSF H4A H H 0.000 -2.218 -2.456 -0.433
CSF O4A O OH1 0.000 -0.167 -2.738 -0.294
CSF H4 H H 0.000 -0.212 -2.956 0.646
CSF C2A C CT 0.000 -2.351 0.314 -0.337
CSF C1A C C 0.000 -2.343 1.584 0.476
CSF OAA O OC -0.500 -2.155 2.685 -0.087
CSF OBA O OC -0.500 -2.524 1.536 1.713
CSF O6A O O2 0.000 -2.132 0.629 -1.710
CSF C6A C CH1 0.000 -2.323 -0.564 -2.465
CSF H6A H H 0.000 -3.300 -1.002 -2.212
CSF C7A C CH1 0.000 -2.286 -0.235 -3.958
CSF H7A H H 0.000 -3.078 0.490 -4.194
CSF O7A O OH1 0.000 -2.493 -1.428 -4.715
CSF H1 H H 0.000 -1.694 -1.973 -4.680
CSF C8A C CH1 0.000 -0.923 0.364 -4.314
CSF H8A H H 0.000 -0.126 -0.321 -3.993
CSF O8A O OH1 0.000 -0.768 1.620 -3.649
CSF H2 H H 0.000 -1.469 2.222 -3.932
CSF C9A C CH2 0.000 -0.838 0.574 -5.827
CSF H9A1 H H 0.000 -1.630 1.255 -6.144
CSF H9A2 H H 0.000 -0.959 -0.385 -6.334
CSF O9A O OH1 0.000 0.435 1.134 -6.159
CSF H9A H H 0.000 0.489 1.266 -7.115
CSF C5A C CH1 0.000 -1.218 -1.569 -2.137
CSF H5A H H 0.000 -0.239 -1.127 -2.368
CSF N5A N NH1 0.000 -1.407 -2.785 -2.932
CSF H3 H H 0.000 -2.336 -3.067 -3.209
CSF C10 C C 0.000 -0.341 -3.526 -3.294
CSF C11 C CH3 0.000 -0.535 -4.776 -4.112
CSF H113 H H 0.000 -1.151 -5.456 -3.581
CSF H112 H H 0.000 -0.997 -4.529 -5.033
CSF H111 H H 0.000 0.405 -5.227 -4.300
CSF O10 O O 0.000 0.775 -3.187 -2.961
CSF O1A O O2 0.000 -3.618 -0.330 -0.194
CSF PA P P 0.000 -4.730 0.703 -0.728
CSF O2A O OP -0.500 -4.363 1.165 -2.088
CSF O3A O OP -0.500 -4.801 1.868 0.187
CSF "O5'" O O2 0.000 -6.162 -0.029 -0.777
CSF "C5'" C CH2 0.000 -7.102 0.935 -1.257
CSF "H5'" H H 0.000 -6.802 1.271 -2.252
CSF "H5''" H H 0.000 -7.125 1.790 -0.577
CSF "C4'" C CH1 0.000 -8.492 0.301 -1.328
CSF "H4'" H H 0.000 -8.472 -0.568 -2.002
CSF "C3'" C CH1 0.000 -9.515 1.335 -1.837
CSF "H3'" H H 0.000 -9.033 2.311 -1.986
CSF "O3'" O OH1 0.000 -10.127 0.890 -3.048
CSF "HO3'" H H 0.000 -10.806 1.523 -3.316
CSF "O4'" O O2 0.000 -8.911 -0.108 -0.015
CSF "C1'" C CH1 0.000 -10.341 0.079 0.049
CSF "H1'" H H 0.000 -10.861 -0.742 -0.465
CSF "C2'" C CH1 0.000 -10.565 1.418 -0.697
CSF "H2'" H H 0.000 -10.360 2.273 -0.038
CSF "O2'" O OH1 0.000 -11.888 1.491 -1.228
CSF H8 H H 0.000 -12.004 2.334 -1.688
CSF N1 N NR6 0.000 -10.787 0.179 1.441
CSF C6 C CR16 0.000 -11.704 -0.705 1.924
CSF H6 H H 0.000 -12.105 -1.482 1.284
CSF C5 C CR16 0.000 -12.108 -0.603 3.211
CSF H7 H H 0.000 -12.837 -1.294 3.616
CSF C4 C CR6 0.000 -11.566 0.419 4.018
CSF N4 N NH2 0.000 -11.959 0.546 5.330
CSF H42 H H 0.000 -12.641 -0.092 5.724
CSF H41 H H 0.000 -11.571 1.279 5.913
CSF N3 N NRD6 0.000 -10.675 1.256 3.504
CSF C2 C CR6 0.000 -10.283 1.138 2.236
CSF O2 O O 0.000 -9.463 1.921 1.787
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
CSF F3A n/a C3A START
CSF C3A F3A C2A .
CSF H3A C3A . .
CSF C4A C3A O4A .
CSF H4A C4A . .
CSF O4A C4A H4 .
CSF H4 O4A . .
CSF C2A C3A O1A .
CSF C1A C2A OBA .
CSF OAA C1A . .
CSF OBA C1A . .
CSF O6A C2A C6A .
CSF C6A O6A C5A .
CSF H6A C6A . .
CSF C7A C6A C8A .
CSF H7A C7A . .
CSF O7A C7A H1 .
CSF H1 O7A . .
CSF C8A C7A C9A .
CSF H8A C8A . .
CSF O8A C8A H2 .
CSF H2 O8A . .
CSF C9A C8A O9A .
CSF H9A1 C9A . .
CSF H9A2 C9A . .
CSF O9A C9A H9A .
CSF H9A O9A . .
CSF C5A C6A N5A .
CSF H5A C5A . .
CSF N5A C5A C10 .
CSF H3 N5A . .
CSF C10 N5A O10 .
CSF C11 C10 H111 .
CSF H113 C11 . .
CSF H112 C11 . .
CSF H111 C11 . .
CSF O10 C10 . .
CSF O1A C2A PA .
CSF PA O1A "O5'" .
CSF O2A PA . .
CSF O3A PA . .
CSF "O5'" PA "C5'" .
CSF "C5'" "O5'" "C4'" .
CSF "H5'" "C5'" . .
CSF "H5''" "C5'" . .
CSF "C4'" "C5'" "O4'" .
CSF "H4'" "C4'" . .
CSF "C3'" "C4'" "O3'" .
CSF "H3'" "C3'" . .
CSF "O3'" "C3'" "HO3'" .
CSF "HO3'" "O3'" . .
CSF "O4'" "C4'" "C1'" .
CSF "C1'" "O4'" N1 .
CSF "H1'" "C1'" . .
CSF "C2'" "C1'" "O2'" .
CSF "H2'" "C2'" . .
CSF "O2'" "C2'" H8 .
CSF H8 "O2'" . .
CSF N1 "C1'" C6 .
CSF C6 N1 C5 .
CSF H6 C6 . .
CSF C5 C6 C4 .
CSF H7 C5 . .
CSF C4 C5 N3 .
CSF N4 C4 H41 .
CSF H42 N4 . .
CSF H41 N4 . .
CSF N3 C4 C2 .
CSF C2 N3 O2 .
CSF O2 C2 . END
CSF C5A C4A . ADD
CSF N1 C2 . ADD
CSF "C3'" "C2'" . 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
CSF C5A C4A single 1.524 0.020
CSF C5A C6A single 1.524 0.020
CSF N5A C5A single 1.450 0.020
CSF H5A C5A single 1.099 0.020
CSF C4A C3A single 1.524 0.020
CSF O4A C4A single 1.432 0.020
CSF H4A C4A single 1.099 0.020
CSF O6A C2A single 1.426 0.020
CSF C2A C3A single 1.524 0.020
CSF C1A C2A single 1.507 0.020
CSF O1A C2A single 1.426 0.020
CSF C6A O6A single 1.426 0.020
CSF C7A C6A single 1.524 0.020
CSF H6A C6A single 1.099 0.020
CSF C3A F3A single 1.370 0.020
CSF H3A C3A single 1.099 0.020
CSF H4 O4A single 0.967 0.020
CSF C10 N5A single 1.330 0.020
CSF H3 N5A single 1.010 0.020
CSF C8A C7A single 1.524 0.020
CSF O7A C7A single 1.432 0.020
CSF H7A C7A single 1.099 0.020
CSF C9A C8A single 1.524 0.020
CSF O8A C8A single 1.432 0.020
CSF H8A C8A single 1.099 0.020
CSF O9A C9A single 1.432 0.020
CSF H9A1 C9A single 1.092 0.020
CSF H9A2 C9A single 1.092 0.020
CSF H9A O9A single 0.967 0.020
CSF H2 O8A single 0.967 0.020
CSF H1 O7A single 0.967 0.020
CSF OBA C1A deloc 1.250 0.020
CSF OAA C1A deloc 1.250 0.020
CSF PA O1A single 1.610 0.020
CSF O2A PA deloc 1.510 0.020
CSF N1 C2 single 1.410 0.020
CSF C6 N1 single 1.337 0.020
CSF N1 "C1'" single 1.465 0.020
CSF C2 N3 single 1.350 0.020
CSF O2 C2 double 1.250 0.020
CSF N3 C4 double 1.350 0.020
CSF C4 C5 single 1.390 0.020
CSF N4 C4 single 1.355 0.020
CSF C5 C6 double 1.390 0.020
CSF H7 C5 single 1.083 0.020
CSF H6 C6 single 1.083 0.020
CSF "C3'" "C2'" single 1.524 0.020
CSF "C3'" "C4'" single 1.524 0.020
CSF "O3'" "C3'" single 1.432 0.020
CSF "H3'" "C3'" single 1.099 0.020
CSF "C2'" "C1'" single 1.524 0.020
CSF "O2'" "C2'" single 1.432 0.020
CSF "H2'" "C2'" single 1.099 0.020
CSF "C1'" "O4'" single 1.426 0.020
CSF "H1'" "C1'" single 1.099 0.020
CSF "O4'" "C4'" single 1.426 0.020
CSF "C4'" "C5'" single 1.524 0.020
CSF "H4'" "C4'" single 1.099 0.020
CSF "O5'" PA single 1.610 0.020
CSF O3A PA deloc 1.510 0.020
CSF "C5'" "O5'" single 1.426 0.020
CSF "H5'" "C5'" single 1.092 0.020
CSF "H5''" "C5'" single 1.092 0.020
CSF "HO3'" "O3'" single 0.967 0.020
CSF H8 "O2'" single 0.967 0.020
CSF H41 N4 single 1.010 0.020
CSF H42 N4 single 1.010 0.020
CSF O10 C10 double 1.220 0.020
CSF C11 C10 single 1.500 0.020
CSF H111 C11 single 1.059 0.020
CSF H112 C11 single 1.059 0.020
CSF H113 C11 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
CSF F3A C3A H3A 109.500 3.000
CSF F3A C3A C4A 109.500 3.000
CSF F3A C3A C2A 109.500 3.000
CSF H3A C3A C4A 108.340 3.000
CSF H3A C3A C2A 108.340 3.000
CSF C4A C3A C2A 111.000 3.000
CSF C3A C4A H4A 108.340 3.000
CSF C3A C4A O4A 109.470 3.000
CSF C3A C4A C5A 111.000 3.000
CSF H4A C4A O4A 109.470 3.000
CSF H4A C4A C5A 108.340 3.000
CSF O4A C4A C5A 109.470 3.000
CSF C4A O4A H4 109.470 3.000
CSF C3A C2A C1A 109.470 3.000
CSF C3A C2A O6A 109.470 3.000
CSF C3A C2A O1A 109.470 3.000
CSF C1A C2A O6A 109.470 3.000
CSF C1A C2A O1A 109.470 3.000
CSF O6A C2A O1A 109.500 3.000
CSF C2A C1A OAA 118.500 3.000
CSF C2A C1A OBA 118.500 3.000
CSF OAA C1A OBA 123.000 3.000
CSF C2A O6A C6A 111.800 3.000
CSF O6A C6A H6A 109.470 3.000
CSF O6A C6A C7A 109.470 3.000
CSF O6A C6A C5A 109.470 3.000
CSF H6A C6A C7A 108.340 3.000
CSF H6A C6A C5A 108.340 3.000
CSF C7A C6A C5A 111.000 3.000
CSF C6A C7A H7A 108.340 3.000
CSF C6A C7A O7A 109.470 3.000
CSF C6A C7A C8A 111.000 3.000
CSF H7A C7A O7A 109.470 3.000
CSF H7A C7A C8A 108.340 3.000
CSF O7A C7A C8A 109.470 3.000
CSF C7A O7A H1 109.470 3.000
CSF C7A C8A H8A 108.340 3.000
CSF C7A C8A O8A 109.470 3.000
CSF C7A C8A C9A 111.000 3.000
CSF H8A C8A O8A 109.470 3.000
CSF H8A C8A C9A 108.340 3.000
CSF O8A C8A C9A 109.470 3.000
CSF C8A O8A H2 109.470 3.000
CSF C8A C9A H9A1 109.470 3.000
CSF C8A C9A H9A2 109.470 3.000
CSF C8A C9A O9A 109.470 3.000
CSF H9A1 C9A H9A2 107.900 3.000
CSF H9A1 C9A O9A 109.470 3.000
CSF H9A2 C9A O9A 109.470 3.000
CSF C9A O9A H9A 109.470 3.000
CSF C6A C5A H5A 108.340 3.000
CSF C6A C5A N5A 110.000 3.000
CSF C6A C5A C4A 111.000 3.000
CSF H5A C5A N5A 108.550 3.000
CSF H5A C5A C4A 108.340 3.000
CSF N5A C5A C4A 110.000 3.000
CSF C5A N5A H3 118.500 3.000
CSF C5A N5A C10 121.500 3.000
CSF H3 N5A C10 120.000 3.000
CSF N5A C10 C11 116.500 3.000
CSF N5A C10 O10 123.000 3.000
CSF C11 C10 O10 123.000 3.000
CSF C10 C11 H113 109.470 3.000
CSF C10 C11 H112 109.470 3.000
CSF C10 C11 H111 109.470 3.000
CSF H113 C11 H112 109.470 3.000
CSF H113 C11 H111 109.470 3.000
CSF H112 C11 H111 109.470 3.000
CSF C2A O1A PA 120.000 3.000
CSF O1A PA O2A 108.200 3.000
CSF O1A PA O3A 108.200 3.000
CSF O1A PA "O5'" 102.600 3.000
CSF O2A PA O3A 119.900 3.000
CSF O2A PA "O5'" 108.200 3.000
CSF O3A PA "O5'" 108.200 3.000
CSF PA "O5'" "C5'" 120.500 3.000
CSF "O5'" "C5'" "H5'" 109.470 3.000
CSF "O5'" "C5'" "H5''" 109.470 3.000
CSF "O5'" "C5'" "C4'" 109.470 3.000
CSF "H5'" "C5'" "H5''" 107.900 3.000
CSF "H5'" "C5'" "C4'" 109.470 3.000
CSF "H5''" "C5'" "C4'" 109.470 3.000
CSF "C5'" "C4'" "H4'" 108.340 3.000
CSF "C5'" "C4'" "C3'" 111.000 3.000
CSF "C5'" "C4'" "O4'" 109.470 3.000
CSF "H4'" "C4'" "C3'" 108.340 3.000
CSF "H4'" "C4'" "O4'" 109.470 3.000
CSF "C3'" "C4'" "O4'" 109.470 3.000
CSF "C4'" "C3'" "H3'" 108.340 3.000
CSF "C4'" "C3'" "O3'" 109.470 3.000
CSF "C4'" "C3'" "C2'" 111.000 3.000
CSF "H3'" "C3'" "O3'" 109.470 3.000
CSF "H3'" "C3'" "C2'" 108.340 3.000
CSF "O3'" "C3'" "C2'" 109.470 3.000
CSF "C3'" "O3'" "HO3'" 109.470 3.000
CSF "C4'" "O4'" "C1'" 111.800 3.000
CSF "O4'" "C1'" "H1'" 109.470 3.000
CSF "O4'" "C1'" "C2'" 109.470 3.000
CSF "O4'" "C1'" N1 109.470 3.000
CSF "H1'" "C1'" "C2'" 108.340 3.000
CSF "H1'" "C1'" N1 109.470 3.000
CSF "C2'" "C1'" N1 109.470 3.000
CSF "C1'" "C2'" "H2'" 108.340 3.000
CSF "C1'" "C2'" "O2'" 109.470 3.000
CSF "C1'" "C2'" "C3'" 111.000 3.000
CSF "H2'" "C2'" "O2'" 109.470 3.000
CSF "H2'" "C2'" "C3'" 108.340 3.000
CSF "O2'" "C2'" "C3'" 109.470 3.000
CSF "C2'" "O2'" H8 109.470 3.000
CSF "C1'" N1 C6 120.000 3.000
CSF "C1'" N1 C2 120.000 3.000
CSF C6 N1 C2 120.000 3.000
CSF N1 C6 H6 120.000 3.000
CSF N1 C6 C5 120.000 3.000
CSF H6 C6 C5 120.000 3.000
CSF C6 C5 H7 120.000 3.000
CSF C6 C5 C4 120.000 3.000
CSF H7 C5 C4 120.000 3.000
CSF C5 C4 N4 120.000 3.000
CSF C5 C4 N3 120.000 3.000
CSF N4 C4 N3 120.000 3.000
CSF C4 N4 H42 120.000 3.000
CSF C4 N4 H41 120.000 3.000
CSF H42 N4 H41 120.000 3.000
CSF C4 N3 C2 120.000 3.000
CSF N3 C2 O2 120.000 3.000
CSF N3 C2 N1 120.000 3.000
CSF O2 C2 N1 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
CSF var_1 F3A C3A C4A O4A 60.000 20.000 3
CSF var_2 C3A C4A O4A H4 60.741 20.000 1
CSF var_3 F3A C3A C2A O1A 180.000 20.000 1
CSF var_4 C3A C2A C1A OBA -59.994 20.000 1
CSF var_5 C3A C2A O6A C6A 60.000 20.000 1
CSF var_6 C2A O6A C6A C5A -60.000 20.000 1
CSF var_7 O6A C6A C7A C8A 60.651 20.000 3
CSF var_8 C6A C7A O7A H1 -73.864 20.000 1
CSF var_9 C6A C7A C8A C9A 174.829 20.000 3
CSF var_10 C7A C8A O8A H2 -59.984 20.000 1
CSF var_11 C7A C8A C9A O9A -179.987 20.000 3
CSF var_12 C8A C9A O9A H9A 179.950 20.000 1
CSF var_13 O6A C6A C5A N5A 180.000 20.000 3
CSF var_14 C6A C5A C4A C3A -60.000 20.000 3
CSF var_15 C6A C5A N5A C10 150.158 20.000 3
CSF CONST_1 C5A N5A C10 O10 0.000 0.000 0
CSF var_16 N5A C10 C11 H111 -179.945 20.000 1
CSF var_17 C3A C2A O1A PA 179.662 20.000 1
CSF var_18 C2A O1A PA "O5'" 172.591 20.000 1
CSF var_19 O1A PA "O5'" "C5'" -179.995 20.000 1
CSF var_20 PA "O5'" "C5'" "C4'" 179.996 20.000 1
CSF var_21 "O5'" "C5'" "C4'" "O4'" 61.703 20.000 3
CSF var_22 "C5'" "C4'" "C3'" "O3'" 120.000 20.000 3
CSF var_23 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
CSF var_24 "C4'" "C3'" "O3'" "HO3'" 176.175 20.000 1
CSF var_25 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
CSF var_26 "C4'" "O4'" "C1'" N1 -150.000 20.000 1
CSF var_27 "O4'" "C1'" "C2'" "O2'" 150.000 20.000 3
CSF var_28 "C1'" "C2'" "O2'" H8 179.942 20.000 1
CSF var_29 "O4'" "C1'" N1 C6 -121.439 20.000 1
CSF CONST_2 "C1'" N1 C2 N3 180.000 0.000 0
CSF CONST_3 "C1'" N1 C6 C5 180.000 0.000 0
CSF CONST_4 N1 C6 C5 C4 0.000 0.000 0
CSF CONST_5 C6 C5 C4 N3 0.000 0.000 0
CSF CONST_6 C5 C4 N4 H41 179.973 0.000 0
CSF CONST_7 C5 C4 N3 C2 0.000 0.000 0
CSF CONST_8 C4 N3 C2 O2 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
CSF chir_01 C5A C4A C6A N5A positiv
CSF chir_02 C4A C5A C3A O4A positiv
CSF chir_03 C2A O6A C3A C1A negativ
CSF chir_04 C6A C5A O6A C7A negativ
CSF chir_05 C3A C4A C2A F3A positiv
CSF chir_06 C7A C6A C8A O7A negativ
CSF chir_07 C8A C7A C9A O8A negativ
CSF chir_08 "C3'" "C2'" "C4'" "O3'" negativ
CSF chir_09 "C2'" "C3'" "C1'" "O2'" positiv
CSF chir_10 "C1'" N1 "C2'" "O4'" negativ
CSF chir_11 "C4'" "C3'" "O4'" "C5'" 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
CSF plan-1 N5A 0.020
CSF plan-1 C5A 0.020
CSF plan-1 C10 0.020
CSF plan-1 H3 0.020
CSF plan-2 C1A 0.020
CSF plan-2 C2A 0.020
CSF plan-2 OBA 0.020
CSF plan-2 OAA 0.020
CSF plan-3 N1 0.020
CSF plan-3 C2 0.020
CSF plan-3 C6 0.020
CSF plan-3 "C1'" 0.020
CSF plan-3 N3 0.020
CSF plan-3 C4 0.020
CSF plan-3 C5 0.020
CSF plan-3 O2 0.020
CSF plan-3 N4 0.020
CSF plan-3 H7 0.020
CSF plan-3 H6 0.020
CSF plan-3 H42 0.020
CSF plan-3 H41 0.020
CSF plan-4 N4 0.020
CSF plan-4 C4 0.020
CSF plan-4 H41 0.020
CSF plan-4 H42 0.020
CSF plan-5 C10 0.020
CSF plan-5 N5A 0.020
CSF plan-5 O10 0.020
CSF plan-5 C11 0.020
CSF plan-5 H3 0.020
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