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
|
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
UD1 UD1 'URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAM' non-polymer 64 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UD1
#
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
UD1 O2B O OP -0.500 0.000 0.000 0.000
UD1 PB P P 0.000 -1.317 0.133 -0.669
UD1 O1B O OP -0.500 -1.840 -1.215 -1.000
UD1 "O1'" O O2 0.000 -1.147 0.989 -2.021
UD1 "C1'" C CH1 0.000 -0.226 0.278 -2.849
UD1 "H1'" H H 0.000 0.480 -0.280 -2.217
UD1 "O5'" O O2 0.000 -0.942 -0.633 -3.680
UD1 "C5'" C CH1 0.000 -1.965 0.103 -4.350
UD1 "H5'" H H 0.000 -2.557 0.661 -3.611
UD1 "C6'" C CH2 0.000 -2.876 -0.867 -5.105
UD1 "H6'1" H H 0.000 -2.289 -1.419 -5.841
UD1 "H6'2" H H 0.000 -3.662 -0.305 -5.614
UD1 "O6'" O OH1 0.000 -3.467 -1.783 -4.181
UD1 "HO6'" H H 0.000 -4.042 -2.396 -4.658
UD1 "C4'" C CH1 0.000 -1.332 1.082 -5.341
UD1 "H4'" H H 0.000 -0.720 0.528 -6.066
UD1 "O4'" O OH1 0.000 -2.359 1.798 -6.029
UD1 "HO4'" H H 0.000 -2.917 1.174 -6.514
UD1 "C3'" C CH1 0.000 -0.447 2.069 -4.572
UD1 "H3'" H H 0.000 -1.073 2.696 -3.922
UD1 "O3'" O OH1 0.000 0.267 2.895 -5.493
UD1 "HO3'" H H 0.000 -0.361 3.396 -6.030
UD1 "C2'" C CH1 0.000 0.546 1.273 -3.717
UD1 "H2'" H H 0.000 1.241 0.729 -4.372
UD1 "N2'" N NH1 0.000 1.299 2.190 -2.859
UD1 "HN2'" H H 0.000 0.874 3.050 -2.544
UD1 "C7'" C C 0.000 2.559 1.888 -2.490
UD1 "O7'" O O 0.000 3.069 0.855 -2.869
UD1 "C8'" C CH3 0.000 3.334 2.832 -1.607
UD1 "H8'3" H H 0.000 3.429 3.771 -2.088
UD1 "H8'2" H H 0.000 2.822 2.958 -0.688
UD1 "H8'1" H H 0.000 4.298 2.433 -1.421
UD1 O3A O O2 0.000 -2.347 0.880 0.316
UD1 PA P P 0.000 -2.467 -0.027 1.639
UD1 O1A O OP -0.500 -2.973 -1.372 1.272
UD1 O2A O OP -0.500 -1.133 -0.157 2.274
UD1 O5B O O2 0.000 -3.488 0.665 2.674
UD1 C5B C CH2 0.000 -3.552 -0.182 3.822
UD1 "H5'1" H H 0.000 -2.556 -0.275 4.261
UD1 "H5'2" H H 0.000 -3.910 -1.170 3.524
UD1 C4B C CH1 0.000 -4.510 0.421 4.850
UD1 H4B H H 0.000 -4.161 1.421 5.144
UD1 C3B C CH1 0.000 -4.593 -0.491 6.089
UD1 H3B H H 0.000 -3.988 -1.396 5.941
UD1 O3B O OH1 0.000 -4.168 0.208 7.261
UD1 HO3A H H 0.000 -4.284 -0.361 8.035
UD1 C2B C CH1 0.000 -6.097 -0.854 6.189
UD1 H2B H H 0.000 -6.295 -1.833 5.730
UD1 "O2'" O OH1 0.000 -6.537 -0.833 7.548
UD1 "HO2'" H H 0.000 -6.110 -1.550 8.035
UD1 O4B O O2 0.000 -5.832 0.510 4.293
UD1 C1B C CH1 0.000 -6.762 0.283 5.373
UD1 H1B H H 0.000 -6.868 1.188 5.988
UD1 N1 N NR6 0.000 -8.062 -0.142 4.855
UD1 C6 C CR16 0.000 -9.181 0.593 5.143
UD1 H6 H H 0.000 -9.103 1.485 5.753
UD1 C5 C CR16 0.000 -10.380 0.201 4.663
UD1 H5 H H 0.000 -11.272 0.774 4.882
UD1 C4 C CR6 0.000 -10.457 -0.968 3.869
UD1 O4 O O 0.000 -11.527 -1.341 3.425
UD1 N3 N NR16 0.000 -9.332 -1.664 3.608
UD1 HN3 H H 0.000 -9.379 -2.526 3.028
UD1 C2 C CR6 0.000 -8.148 -1.248 4.095
UD1 O2 O O 0.000 -7.142 -1.886 3.851
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
UD1 O2B n/a PB START
UD1 PB O2B O3A .
UD1 O1B PB . .
UD1 "O1'" PB "C1'" .
UD1 "C1'" "O1'" "O5'" .
UD1 "H1'" "C1'" . .
UD1 "O5'" "C1'" "C5'" .
UD1 "C5'" "O5'" "C4'" .
UD1 "H5'" "C5'" . .
UD1 "C6'" "C5'" "O6'" .
UD1 "H6'1" "C6'" . .
UD1 "H6'2" "C6'" . .
UD1 "O6'" "C6'" "HO6'" .
UD1 "HO6'" "O6'" . .
UD1 "C4'" "C5'" "C3'" .
UD1 "H4'" "C4'" . .
UD1 "O4'" "C4'" "HO4'" .
UD1 "HO4'" "O4'" . .
UD1 "C3'" "C4'" "C2'" .
UD1 "H3'" "C3'" . .
UD1 "O3'" "C3'" "HO3'" .
UD1 "HO3'" "O3'" . .
UD1 "C2'" "C3'" "N2'" .
UD1 "H2'" "C2'" . .
UD1 "N2'" "C2'" "C7'" .
UD1 "HN2'" "N2'" . .
UD1 "C7'" "N2'" "C8'" .
UD1 "O7'" "C7'" . .
UD1 "C8'" "C7'" "H8'1" .
UD1 "H8'3" "C8'" . .
UD1 "H8'2" "C8'" . .
UD1 "H8'1" "C8'" . .
UD1 O3A PB PA .
UD1 PA O3A O5B .
UD1 O1A PA . .
UD1 O2A PA . .
UD1 O5B PA C5B .
UD1 C5B O5B C4B .
UD1 "H5'1" C5B . .
UD1 "H5'2" C5B . .
UD1 C4B C5B O4B .
UD1 H4B C4B . .
UD1 C3B C4B C2B .
UD1 H3B C3B . .
UD1 O3B C3B HO3A .
UD1 HO3A O3B . .
UD1 C2B C3B "O2'" .
UD1 H2B C2B . .
UD1 "O2'" C2B "HO2'" .
UD1 "HO2'" "O2'" . .
UD1 O4B C4B C1B .
UD1 C1B O4B N1 .
UD1 H1B C1B . .
UD1 N1 C1B C6 .
UD1 C6 N1 C5 .
UD1 H6 C6 . .
UD1 C5 C6 C4 .
UD1 H5 C5 . .
UD1 C4 C5 N3 .
UD1 O4 C4 . .
UD1 N3 C4 C2 .
UD1 HN3 N3 . .
UD1 C2 N3 O2 .
UD1 O2 C2 . END
UD1 "C1'" "C2'" . ADD
UD1 N1 C2 . ADD
UD1 C1B C2B . 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
UD1 "C1'" "C2'" single 1.524 0.020
UD1 "C1'" "O1'" single 1.426 0.020
UD1 "O5'" "C1'" single 1.426 0.020
UD1 "H1'" "C1'" single 1.099 0.020
UD1 "C2'" "C3'" single 1.524 0.020
UD1 "N2'" "C2'" single 1.450 0.020
UD1 "H2'" "C2'" single 1.099 0.020
UD1 "C3'" "C4'" single 1.524 0.020
UD1 "O3'" "C3'" single 1.432 0.020
UD1 "H3'" "C3'" single 1.099 0.020
UD1 "C4'" "C5'" single 1.524 0.020
UD1 "O4'" "C4'" single 1.432 0.020
UD1 "H4'" "C4'" single 1.099 0.020
UD1 "C6'" "C5'" single 1.524 0.020
UD1 "C5'" "O5'" single 1.426 0.020
UD1 "H5'" "C5'" single 1.099 0.020
UD1 "O6'" "C6'" single 1.432 0.020
UD1 "H6'1" "C6'" single 1.092 0.020
UD1 "H6'2" "C6'" single 1.092 0.020
UD1 "C8'" "C7'" single 1.500 0.020
UD1 "C7'" "N2'" single 1.330 0.020
UD1 "O7'" "C7'" double 1.220 0.020
UD1 "H8'1" "C8'" single 1.059 0.020
UD1 "H8'2" "C8'" single 1.059 0.020
UD1 "H8'3" "C8'" single 1.059 0.020
UD1 "HN2'" "N2'" single 1.010 0.020
UD1 "O1'" PB single 1.610 0.020
UD1 "HO3'" "O3'" single 0.967 0.020
UD1 "HO4'" "O4'" single 0.967 0.020
UD1 "HO6'" "O6'" single 0.967 0.020
UD1 N1 C2 single 1.410 0.020
UD1 C6 N1 single 1.337 0.020
UD1 N1 C1B single 1.465 0.020
UD1 C2 N3 single 1.337 0.020
UD1 O2 C2 double 1.250 0.020
UD1 N3 C4 single 1.337 0.020
UD1 HN3 N3 single 1.040 0.020
UD1 C4 C5 single 1.390 0.020
UD1 O4 C4 double 1.250 0.020
UD1 C5 C6 double 1.390 0.020
UD1 H5 C5 single 1.083 0.020
UD1 H6 C6 single 1.083 0.020
UD1 C1B C2B single 1.524 0.020
UD1 C1B O4B single 1.426 0.020
UD1 H1B C1B single 1.099 0.020
UD1 "O2'" C2B single 1.432 0.020
UD1 C2B C3B single 1.524 0.020
UD1 H2B C2B single 1.099 0.020
UD1 "HO2'" "O2'" single 0.967 0.020
UD1 C3B C4B single 1.524 0.020
UD1 O3B C3B single 1.432 0.020
UD1 H3B C3B single 1.099 0.020
UD1 O4B C4B single 1.426 0.020
UD1 C4B C5B single 1.524 0.020
UD1 H4B C4B single 1.099 0.020
UD1 HO3A O3B single 0.967 0.020
UD1 C5B O5B single 1.426 0.020
UD1 "H5'1" C5B single 1.092 0.020
UD1 "H5'2" C5B single 1.092 0.020
UD1 O5B PA single 1.610 0.020
UD1 O1A PA deloc 1.510 0.020
UD1 O2A PA deloc 1.510 0.020
UD1 PA O3A single 1.610 0.020
UD1 O3A PB single 1.610 0.020
UD1 O1B PB deloc 1.510 0.020
UD1 PB O2B deloc 1.510 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
UD1 O2B PB O1B 119.900 3.000
UD1 O2B PB "O1'" 108.200 3.000
UD1 O2B PB O3A 108.200 3.000
UD1 O1B PB "O1'" 108.200 3.000
UD1 O1B PB O3A 108.200 3.000
UD1 "O1'" PB O3A 102.600 3.000
UD1 PB "O1'" "C1'" 120.500 3.000
UD1 "O1'" "C1'" "H1'" 109.470 3.000
UD1 "O1'" "C1'" "O5'" 109.470 3.000
UD1 "O1'" "C1'" "C2'" 109.470 3.000
UD1 "H1'" "C1'" "O5'" 109.470 3.000
UD1 "H1'" "C1'" "C2'" 108.340 3.000
UD1 "O5'" "C1'" "C2'" 109.470 3.000
UD1 "C1'" "O5'" "C5'" 111.800 3.000
UD1 "O5'" "C5'" "H5'" 109.470 3.000
UD1 "O5'" "C5'" "C6'" 109.470 3.000
UD1 "O5'" "C5'" "C4'" 109.470 3.000
UD1 "H5'" "C5'" "C6'" 108.340 3.000
UD1 "H5'" "C5'" "C4'" 108.340 3.000
UD1 "C6'" "C5'" "C4'" 111.000 3.000
UD1 "C5'" "C6'" "H6'1" 109.470 3.000
UD1 "C5'" "C6'" "H6'2" 109.470 3.000
UD1 "C5'" "C6'" "O6'" 109.470 3.000
UD1 "H6'1" "C6'" "H6'2" 107.900 3.000
UD1 "H6'1" "C6'" "O6'" 109.470 3.000
UD1 "H6'2" "C6'" "O6'" 109.470 3.000
UD1 "C6'" "O6'" "HO6'" 109.470 3.000
UD1 "C5'" "C4'" "H4'" 108.340 3.000
UD1 "C5'" "C4'" "O4'" 109.470 3.000
UD1 "C5'" "C4'" "C3'" 111.000 3.000
UD1 "H4'" "C4'" "O4'" 109.470 3.000
UD1 "H4'" "C4'" "C3'" 108.340 3.000
UD1 "O4'" "C4'" "C3'" 109.470 3.000
UD1 "C4'" "O4'" "HO4'" 109.470 3.000
UD1 "C4'" "C3'" "H3'" 108.340 3.000
UD1 "C4'" "C3'" "O3'" 109.470 3.000
UD1 "C4'" "C3'" "C2'" 111.000 3.000
UD1 "H3'" "C3'" "O3'" 109.470 3.000
UD1 "H3'" "C3'" "C2'" 108.340 3.000
UD1 "O3'" "C3'" "C2'" 109.470 3.000
UD1 "C3'" "O3'" "HO3'" 109.470 3.000
UD1 "C3'" "C2'" "H2'" 108.340 3.000
UD1 "C3'" "C2'" "N2'" 110.000 3.000
UD1 "C3'" "C2'" "C1'" 111.000 3.000
UD1 "H2'" "C2'" "N2'" 108.550 3.000
UD1 "H2'" "C2'" "C1'" 108.340 3.000
UD1 "N2'" "C2'" "C1'" 110.000 3.000
UD1 "C2'" "N2'" "HN2'" 118.500 3.000
UD1 "C2'" "N2'" "C7'" 121.500 3.000
UD1 "HN2'" "N2'" "C7'" 120.000 3.000
UD1 "N2'" "C7'" "O7'" 123.000 3.000
UD1 "N2'" "C7'" "C8'" 116.500 3.000
UD1 "O7'" "C7'" "C8'" 123.000 3.000
UD1 "C7'" "C8'" "H8'3" 109.470 3.000
UD1 "C7'" "C8'" "H8'2" 109.470 3.000
UD1 "C7'" "C8'" "H8'1" 109.470 3.000
UD1 "H8'3" "C8'" "H8'2" 109.470 3.000
UD1 "H8'3" "C8'" "H8'1" 109.470 3.000
UD1 "H8'2" "C8'" "H8'1" 109.470 3.000
UD1 PB O3A PA 120.500 3.000
UD1 O3A PA O1A 108.200 3.000
UD1 O3A PA O2A 108.200 3.000
UD1 O3A PA O5B 102.600 3.000
UD1 O1A PA O2A 119.900 3.000
UD1 O1A PA O5B 108.200 3.000
UD1 O2A PA O5B 108.200 3.000
UD1 PA O5B C5B 120.500 3.000
UD1 O5B C5B "H5'1" 109.470 3.000
UD1 O5B C5B "H5'2" 109.470 3.000
UD1 O5B C5B C4B 109.470 3.000
UD1 "H5'1" C5B "H5'2" 107.900 3.000
UD1 "H5'1" C5B C4B 109.470 3.000
UD1 "H5'2" C5B C4B 109.470 3.000
UD1 C5B C4B H4B 108.340 3.000
UD1 C5B C4B C3B 111.000 3.000
UD1 C5B C4B O4B 109.470 3.000
UD1 H4B C4B C3B 108.340 3.000
UD1 H4B C4B O4B 109.470 3.000
UD1 C3B C4B O4B 109.470 3.000
UD1 C4B C3B H3B 108.340 3.000
UD1 C4B C3B O3B 109.470 3.000
UD1 C4B C3B C2B 111.000 3.000
UD1 H3B C3B O3B 109.470 3.000
UD1 H3B C3B C2B 108.340 3.000
UD1 O3B C3B C2B 109.470 3.000
UD1 C3B O3B HO3A 109.470 3.000
UD1 C3B C2B H2B 108.340 3.000
UD1 C3B C2B "O2'" 109.470 3.000
UD1 C3B C2B C1B 111.000 3.000
UD1 H2B C2B "O2'" 109.470 3.000
UD1 H2B C2B C1B 108.340 3.000
UD1 "O2'" C2B C1B 109.470 3.000
UD1 C2B "O2'" "HO2'" 109.470 3.000
UD1 C4B O4B C1B 111.800 3.000
UD1 O4B C1B H1B 109.470 3.000
UD1 O4B C1B N1 109.470 3.000
UD1 O4B C1B C2B 109.470 3.000
UD1 H1B C1B N1 109.470 3.000
UD1 H1B C1B C2B 108.340 3.000
UD1 N1 C1B C2B 109.470 3.000
UD1 C1B N1 C6 120.000 3.000
UD1 C1B N1 C2 120.000 3.000
UD1 C6 N1 C2 120.000 3.000
UD1 N1 C6 H6 120.000 3.000
UD1 N1 C6 C5 120.000 3.000
UD1 H6 C6 C5 120.000 3.000
UD1 C6 C5 H5 120.000 3.000
UD1 C6 C5 C4 120.000 3.000
UD1 H5 C5 C4 120.000 3.000
UD1 C5 C4 O4 120.000 3.000
UD1 C5 C4 N3 120.000 3.000
UD1 O4 C4 N3 120.000 3.000
UD1 C4 N3 HN3 120.000 3.000
UD1 C4 N3 C2 120.000 3.000
UD1 HN3 N3 C2 120.000 3.000
UD1 N3 C2 O2 120.000 3.000
UD1 N3 C2 N1 120.000 3.000
UD1 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
UD1 var_1 O2B PB "O1'" "C1'" 59.964 20.000 1
UD1 var_2 PB "O1'" "C1'" "O5'" 89.970 20.000 1
UD1 var_3 "O1'" "C1'" "C2'" "C3'" -60.000 20.000 3
UD1 var_4 "O1'" "C1'" "O5'" "C5'" 60.000 20.000 1
UD1 var_5 "C1'" "O5'" "C5'" "C4'" 60.000 20.000 1
UD1 var_6 "O5'" "C5'" "C6'" "O6'" 59.703 20.000 3
UD1 var_7 "C5'" "C6'" "O6'" "HO6'" -179.981 20.000 1
UD1 var_8 "O5'" "C5'" "C4'" "C3'" -60.000 20.000 3
UD1 var_9 "C5'" "C4'" "O4'" "HO4'" -60.395 20.000 1
UD1 var_10 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
UD1 var_11 "C4'" "C3'" "O3'" "HO3'" 60.800 20.000 1
UD1 var_12 "C4'" "C3'" "C2'" "N2'" 180.000 20.000 3
UD1 var_13 "C3'" "C2'" "N2'" "C7'" -150.178 20.000 3
UD1 CONST_1 "C2'" "N2'" "C7'" "C8'" 180.000 0.000 0
UD1 var_14 "N2'" "C7'" "C8'" "H8'1" 179.964 20.000 1
UD1 var_15 O2B PB O3A PA -59.991 20.000 1
UD1 var_16 PB O3A PA O5B -179.998 20.000 1
UD1 var_17 O3A PA O5B C5B -179.978 20.000 1
UD1 var_18 PA O5B C5B C4B 179.998 20.000 1
UD1 var_19 O5B C5B C4B O4B 61.675 20.000 3
UD1 var_20 C5B C4B C3B C2B -120.000 20.000 3
UD1 var_21 C4B C3B O3B HO3A 176.196 20.000 1
UD1 var_22 C4B C3B C2B "O2'" -150.000 20.000 3
UD1 var_23 C3B C2B "O2'" "HO2'" -67.255 20.000 1
UD1 var_24 C5B C4B O4B C1B 150.000 20.000 1
UD1 var_25 C4B O4B C1B N1 -150.000 20.000 1
UD1 var_26 O4B C1B C2B C3B 30.000 20.000 3
UD1 var_27 O4B C1B N1 C6 -121.444 20.000 1
UD1 CONST_2 C1B N1 C2 N3 180.000 0.000 0
UD1 CONST_3 C1B N1 C6 C5 180.000 0.000 0
UD1 CONST_4 N1 C6 C5 C4 0.000 0.000 0
UD1 CONST_5 C6 C5 C4 N3 0.000 0.000 0
UD1 CONST_6 C5 C4 N3 C2 0.000 0.000 0
UD1 CONST_7 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
UD1 chir_01 "C1'" "C2'" "O1'" "O5'" negativ
UD1 chir_02 "C2'" "C1'" "C3'" "N2'" negativ
UD1 chir_03 "C3'" "C2'" "C4'" "O3'" positiv
UD1 chir_04 "C4'" "C3'" "C5'" "O4'" negativ
UD1 chir_05 "C5'" "C4'" "C6'" "O5'" negativ
UD1 chir_06 C1B N1 C2B O4B negativ
UD1 chir_07 C2B C1B "O2'" C3B positiv
UD1 chir_08 C3B C2B C4B O3B negativ
UD1 chir_09 C4B C3B O4B C5B 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
UD1 plan-1 "C7'" 0.020
UD1 plan-1 "C8'" 0.020
UD1 plan-1 "N2'" 0.020
UD1 plan-1 "O7'" 0.020
UD1 plan-1 "HN2'" 0.020
UD1 plan-2 "N2'" 0.020
UD1 plan-2 "C2'" 0.020
UD1 plan-2 "C7'" 0.020
UD1 plan-2 "HN2'" 0.020
UD1 plan-3 N1 0.020
UD1 plan-3 C2 0.020
UD1 plan-3 C6 0.020
UD1 plan-3 C1B 0.020
UD1 plan-3 N3 0.020
UD1 plan-3 C4 0.020
UD1 plan-3 C5 0.020
UD1 plan-3 O2 0.020
UD1 plan-3 HN3 0.020
UD1 plan-3 O4 0.020
UD1 plan-3 H5 0.020
UD1 plan-3 H6 0.020
# ------------------------------------------------------
|