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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558
|
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
COS COS 'COENZYME A PERSULFIDE ' non-polymer 81 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_COS
#
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
COS O5P O O 0.000 0.000 0.000 0.000
COS C5P C C 0.000 -0.125 1.188 -0.209
COS N4P N NH1 0.000 0.515 1.760 -1.247
COS HN4 H H 0.000 0.410 2.749 -1.422
COS C3P C CH2 0.000 1.364 0.950 -2.122
COS H31 H H 0.000 0.764 0.163 -2.583
COS H32 H H 0.000 2.165 0.497 -1.534
COS C2P C CH2 0.000 1.969 1.837 -3.212
COS H21 H H 0.000 2.569 2.623 -2.749
COS H22 H H 0.000 1.167 2.289 -3.799
COS S1P S S2 0.000 3.021 0.831 -4.296
COS "S'P" S SH1 0.000 1.635 -0.513 -4.989
COS "HS'P" H H 0.000 2.218 -1.368 -5.827
COS C6P C CH2 0.000 -0.998 2.023 0.692
COS H61 H H 0.000 -1.799 2.476 0.103
COS H62 H H 0.000 -0.397 2.809 1.153
COS C7P C CH2 0.000 -1.603 1.137 1.781
COS H71 H H 0.000 -0.801 0.684 2.367
COS H72 H H 0.000 -2.202 0.350 1.317
COS N8P N NH1 0.000 -2.452 1.947 2.656
COS HN8 H H 0.000 -2.557 2.936 2.481
COS C9P C C 0.000 -3.094 1.375 3.694
COS O9P O O 0.000 -3.022 0.177 3.864
COS CAP C CH1 0.000 -3.900 2.224 4.643
COS H10 H H 0.000 -3.298 3.085 4.965
COS OAP O OH1 0.000 -4.267 1.445 5.783
COS HO1 H H 0.000 -4.796 0.688 5.498
COS CBP C CT 0.000 -5.162 2.720 3.936
COS CDP C CH3 0.000 -4.772 3.673 2.804
COS H133 H H 0.000 -5.645 4.109 2.392
COS H132 H H 0.000 -4.143 4.435 3.184
COS H131 H H 0.000 -4.258 3.135 2.050
COS CEP C CH3 0.000 -6.051 3.457 4.939
COS H143 H H 0.000 -5.547 4.320 5.291
COS H142 H H 0.000 -6.955 3.745 4.467
COS H141 H H 0.000 -6.268 2.819 5.756
COS CCP C CH2 0.000 -5.926 1.527 3.358
COS H121 H H 0.000 -6.203 0.848 4.166
COS H122 H H 0.000 -5.291 1.001 2.643
COS O6A O O2 0.000 -7.105 1.991 2.698
COS P2A P P 0.000 -7.856 0.690 2.117
COS O4A O OP -0.500 -8.203 -0.220 3.235
COS O5A O OP -0.500 -6.961 -0.012 1.165
COS O3A O O2 0.000 -9.201 1.142 1.357
COS P1A P P 0.000 -9.895 -0.201 0.805
COS O1A O OP -0.500 -10.211 -1.098 1.943
COS O2A O OP -0.500 -8.970 -0.890 -0.127
COS O5B O O2 0.000 -11.254 0.178 0.029
COS C5B C CH2 0.000 -11.822 -1.048 -0.435
COS H51A H H 0.000 -12.029 -1.697 0.418
COS H52A H H 0.000 -11.116 -1.543 -1.105
COS C4B C CH1 0.000 -13.122 -0.757 -1.186
COS H4B H H 0.000 -13.832 -0.247 -0.519
COS C3B C CH1 0.000 -13.739 -2.074 -1.697
COS H3B H H 0.000 -13.085 -2.923 -1.455
COS O3B O O2 0.000 -15.041 -2.273 -1.142
COS P3B P P 0.000 -15.019 -3.701 -0.401
COS O9A O OP -0.666 -14.691 -4.784 -1.405
COS O8A O OP -0.666 -16.376 -3.974 0.211
COS O7A O OP -0.666 -13.969 -3.689 0.687
COS C2B C CH1 0.000 -13.826 -1.877 -3.232
COS H2B H H 0.000 -12.967 -2.341 -3.736
COS O2B O OH1 0.000 -15.057 -2.396 -3.742
COS HO2A H H 0.000 -15.132 -2.181 -4.681
COS O4B O O2 0.000 -12.852 0.064 -2.333
COS C1B C CH1 0.000 -13.779 -0.334 -3.365
COS H1B H H 0.000 -14.771 0.100 -3.182
COS N9A N NR5 0.000 -13.280 0.058 -4.685
COS C4A C CR56 0.000 -14.044 0.349 -5.787
COS N3A N NRD6 0.000 -15.347 0.396 -6.041
COS C2A C CR16 0.000 -15.787 0.728 -7.236
COS H2A H H 0.000 -16.856 0.751 -7.410
COS C8A C CR15 0.000 -11.973 0.194 -5.046
COS H8A H H 0.000 -11.126 0.026 -4.391
COS N7A N NRD5 0.000 -11.891 0.554 -6.294
COS C5A C CR56 0.000 -13.137 0.672 -6.812
COS C6A C CR6 0.000 -13.656 1.021 -8.070
COS N1A N NRD6 0.000 -14.975 1.034 -8.230
COS N6A N NH2 0.000 -12.812 1.342 -9.120
COS H62A H H 0.000 -11.804 1.331 -8.994
COS H61A H H 0.000 -13.191 1.593 -10.028
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
COS O5P n/a C5P START
COS C5P O5P C6P .
COS N4P C5P C3P .
COS HN4 N4P . .
COS C3P N4P C2P .
COS H31 C3P . .
COS H32 C3P . .
COS C2P C3P S1P .
COS H21 C2P . .
COS H22 C2P . .
COS S1P C2P "S'P" .
COS "S'P" S1P "HS'P" .
COS "HS'P" "S'P" . .
COS C6P C5P C7P .
COS H61 C6P . .
COS H62 C6P . .
COS C7P C6P N8P .
COS H71 C7P . .
COS H72 C7P . .
COS N8P C7P C9P .
COS HN8 N8P . .
COS C9P N8P CAP .
COS O9P C9P . .
COS CAP C9P CBP .
COS H10 CAP . .
COS OAP CAP HO1 .
COS HO1 OAP . .
COS CBP CAP CCP .
COS CDP CBP H131 .
COS H133 CDP . .
COS H132 CDP . .
COS H131 CDP . .
COS CEP CBP H141 .
COS H143 CEP . .
COS H142 CEP . .
COS H141 CEP . .
COS CCP CBP O6A .
COS H121 CCP . .
COS H122 CCP . .
COS O6A CCP P2A .
COS P2A O6A O3A .
COS O4A P2A . .
COS O5A P2A . .
COS O3A P2A P1A .
COS P1A O3A O5B .
COS O1A P1A . .
COS O2A P1A . .
COS O5B P1A C5B .
COS C5B O5B C4B .
COS H51A C5B . .
COS H52A C5B . .
COS C4B C5B O4B .
COS H4B C4B . .
COS C3B C4B C2B .
COS H3B C3B . .
COS O3B C3B P3B .
COS P3B O3B O7A .
COS O9A P3B . .
COS O8A P3B . .
COS O7A P3B . .
COS C2B C3B O2B .
COS H2B C2B . .
COS O2B C2B HO2A .
COS HO2A O2B . .
COS O4B C4B C1B .
COS C1B O4B N9A .
COS H1B C1B . .
COS N9A C1B C8A .
COS C4A N9A N3A .
COS N3A C4A C2A .
COS C2A N3A H2A .
COS H2A C2A . .
COS C8A N9A N7A .
COS H8A C8A . .
COS N7A C8A C5A .
COS C5A N7A C6A .
COS C6A C5A N6A .
COS N1A C6A . .
COS N6A C6A H61A .
COS H62A N6A . .
COS H61A N6A . END
COS N1A C2A . ADD
COS C4A C5A . ADD
COS 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
COS N1A C2A single 1.337 0.020
COS N1A C6A double 1.350 0.020
COS C2A N3A double 1.337 0.020
COS H2A C2A single 1.083 0.020
COS N3A C4A single 1.355 0.020
COS C4A C5A double 1.490 0.020
COS C4A N9A single 1.337 0.020
COS C6A C5A single 1.490 0.020
COS C5A N7A single 1.350 0.020
COS N6A C6A single 1.355 0.020
COS H61A N6A single 1.010 0.020
COS H62A N6A single 1.010 0.020
COS N7A C8A double 1.350 0.020
COS C8A N9A single 1.337 0.020
COS H8A C8A single 1.083 0.020
COS N9A C1B single 1.485 0.020
COS C1B C2B single 1.524 0.020
COS C1B O4B single 1.426 0.020
COS H1B C1B single 1.099 0.020
COS O2B C2B single 1.432 0.020
COS C2B C3B single 1.524 0.020
COS H2B C2B single 1.099 0.020
COS HO2A O2B single 0.967 0.020
COS O3B C3B single 1.426 0.020
COS C3B C4B single 1.524 0.020
COS H3B C3B single 1.099 0.020
COS P3B O3B single 1.610 0.020
COS O7A P3B deloc 1.510 0.020
COS O8A P3B deloc 1.510 0.020
COS O9A P3B deloc 1.510 0.020
COS O4B C4B single 1.426 0.020
COS C4B C5B single 1.524 0.020
COS H4B C4B single 1.099 0.020
COS C5B O5B single 1.426 0.020
COS H51A C5B single 1.092 0.020
COS H52A C5B single 1.092 0.020
COS O5B P1A single 1.610 0.020
COS O1A P1A deloc 1.510 0.020
COS O2A P1A deloc 1.510 0.020
COS P1A O3A single 1.610 0.020
COS O3A P2A single 1.610 0.020
COS O4A P2A deloc 1.510 0.020
COS O5A P2A deloc 1.510 0.020
COS P2A O6A single 1.610 0.020
COS O6A CCP single 1.426 0.020
COS CCP CBP single 1.524 0.020
COS CDP CBP single 1.524 0.020
COS CEP CBP single 1.524 0.020
COS CBP CAP single 1.524 0.020
COS H121 CCP single 1.092 0.020
COS H122 CCP single 1.092 0.020
COS H131 CDP single 1.059 0.020
COS H132 CDP single 1.059 0.020
COS H133 CDP single 1.059 0.020
COS H141 CEP single 1.059 0.020
COS H142 CEP single 1.059 0.020
COS H143 CEP single 1.059 0.020
COS OAP CAP single 1.432 0.020
COS CAP C9P single 1.500 0.020
COS H10 CAP single 1.099 0.020
COS HO1 OAP single 0.967 0.020
COS O9P C9P double 1.220 0.020
COS C9P N8P single 1.330 0.020
COS N8P C7P single 1.450 0.020
COS HN8 N8P single 1.010 0.020
COS C7P C6P single 1.524 0.020
COS H71 C7P single 1.092 0.020
COS H72 C7P single 1.092 0.020
COS C6P C5P single 1.510 0.020
COS H61 C6P single 1.092 0.020
COS H62 C6P single 1.092 0.020
COS C5P O5P double 1.220 0.020
COS N4P C5P single 1.330 0.020
COS C3P N4P single 1.450 0.020
COS HN4 N4P single 1.010 0.020
COS C2P C3P single 1.524 0.020
COS H31 C3P single 1.092 0.020
COS H32 C3P single 1.092 0.020
COS S1P C2P single 1.762 0.020
COS H21 C2P single 1.092 0.020
COS H22 C2P single 1.092 0.020
COS "S'P" S1P single 2.025 0.020
COS "HS'P" "S'P" single 1.330 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
COS O5P C5P N4P 123.000 3.000
COS O5P C5P C6P 120.500 3.000
COS N4P C5P C6P 116.500 3.000
COS C5P N4P HN4 120.000 3.000
COS C5P N4P C3P 121.500 3.000
COS HN4 N4P C3P 118.500 3.000
COS N4P C3P H31 109.470 3.000
COS N4P C3P H32 109.470 3.000
COS N4P C3P C2P 112.000 3.000
COS H31 C3P H32 107.900 3.000
COS H31 C3P C2P 109.470 3.000
COS H32 C3P C2P 109.470 3.000
COS C3P C2P H21 109.470 3.000
COS C3P C2P H22 109.470 3.000
COS C3P C2P S1P 109.500 3.000
COS H21 C2P H22 107.900 3.000
COS H21 C2P S1P 109.500 3.000
COS H22 C2P S1P 109.500 3.000
COS C2P S1P "S'P" 99.985 3.000
COS S1P "S'P" "HS'P" 109.500 3.000
COS C5P C6P H61 109.470 3.000
COS C5P C6P H62 109.470 3.000
COS C5P C6P C7P 109.470 3.000
COS H61 C6P H62 107.900 3.000
COS H61 C6P C7P 109.470 3.000
COS H62 C6P C7P 109.470 3.000
COS C6P C7P H71 109.470 3.000
COS C6P C7P H72 109.470 3.000
COS C6P C7P N8P 112.000 3.000
COS H71 C7P H72 107.900 3.000
COS H71 C7P N8P 109.470 3.000
COS H72 C7P N8P 109.470 3.000
COS C7P N8P HN8 118.500 3.000
COS C7P N8P C9P 121.500 3.000
COS HN8 N8P C9P 120.000 3.000
COS N8P C9P O9P 123.000 3.000
COS N8P C9P CAP 116.500 3.000
COS O9P C9P CAP 120.500 3.000
COS C9P CAP H10 108.810 3.000
COS C9P CAP OAP 109.470 3.000
COS C9P CAP CBP 109.470 3.000
COS H10 CAP OAP 109.470 3.000
COS H10 CAP CBP 108.340 3.000
COS OAP CAP CBP 109.470 3.000
COS CAP OAP HO1 109.470 3.000
COS CAP CBP CDP 111.000 3.000
COS CAP CBP CEP 111.000 3.000
COS CAP CBP CCP 111.000 3.000
COS CDP CBP CEP 111.000 3.000
COS CDP CBP CCP 111.000 3.000
COS CEP CBP CCP 111.000 3.000
COS CBP CDP H133 109.470 3.000
COS CBP CDP H132 109.470 3.000
COS CBP CDP H131 109.470 3.000
COS H133 CDP H132 109.470 3.000
COS H133 CDP H131 109.470 3.000
COS H132 CDP H131 109.470 3.000
COS CBP CEP H143 109.470 3.000
COS CBP CEP H142 109.470 3.000
COS CBP CEP H141 109.470 3.000
COS H143 CEP H142 109.470 3.000
COS H143 CEP H141 109.470 3.000
COS H142 CEP H141 109.470 3.000
COS CBP CCP H121 109.470 3.000
COS CBP CCP H122 109.470 3.000
COS CBP CCP O6A 109.500 3.000
COS H121 CCP H122 107.900 3.000
COS H121 CCP O6A 109.470 3.000
COS H122 CCP O6A 109.470 3.000
COS CCP O6A P2A 120.500 3.000
COS O6A P2A O4A 108.200 3.000
COS O6A P2A O5A 108.200 3.000
COS O6A P2A O3A 102.600 3.000
COS O4A P2A O5A 119.900 3.000
COS O4A P2A O3A 108.200 3.000
COS O5A P2A O3A 108.200 3.000
COS P2A O3A P1A 120.500 3.000
COS O3A P1A O1A 108.200 3.000
COS O3A P1A O2A 108.200 3.000
COS O3A P1A O5B 102.600 3.000
COS O1A P1A O2A 119.900 3.000
COS O1A P1A O5B 108.200 3.000
COS O2A P1A O5B 108.200 3.000
COS P1A O5B C5B 120.500 3.000
COS O5B C5B H51A 109.470 3.000
COS O5B C5B H52A 109.470 3.000
COS O5B C5B C4B 109.470 3.000
COS H51A C5B H52A 107.900 3.000
COS H51A C5B C4B 109.470 3.000
COS H52A C5B C4B 109.470 3.000
COS C5B C4B H4B 108.340 3.000
COS C5B C4B C3B 111.000 3.000
COS C5B C4B O4B 109.470 3.000
COS H4B C4B C3B 108.340 3.000
COS H4B C4B O4B 109.470 3.000
COS C3B C4B O4B 109.470 3.000
COS C4B C3B H3B 108.340 3.000
COS C4B C3B O3B 109.470 3.000
COS C4B C3B C2B 111.000 3.000
COS H3B C3B O3B 109.470 3.000
COS H3B C3B C2B 108.340 3.000
COS O3B C3B C2B 109.470 3.000
COS C3B O3B P3B 120.500 3.000
COS O3B P3B O9A 108.200 3.000
COS O3B P3B O8A 108.200 3.000
COS O3B P3B O7A 108.200 3.000
COS O9A P3B O8A 119.900 3.000
COS O9A P3B O7A 119.900 3.000
COS O8A P3B O7A 119.900 3.000
COS C3B C2B H2B 108.340 3.000
COS C3B C2B O2B 109.470 3.000
COS C3B C2B C1B 111.000 3.000
COS H2B C2B O2B 109.470 3.000
COS H2B C2B C1B 108.340 3.000
COS O2B C2B C1B 109.470 3.000
COS C2B O2B HO2A 109.470 3.000
COS C4B O4B C1B 111.800 3.000
COS O4B C1B H1B 109.470 3.000
COS O4B C1B N9A 109.470 3.000
COS O4B C1B C2B 109.470 3.000
COS H1B C1B N9A 109.470 3.000
COS H1B C1B C2B 108.340 3.000
COS N9A C1B C2B 109.470 3.000
COS C1B N9A C4A 126.000 3.000
COS C1B N9A C8A 126.000 3.000
COS C4A N9A C8A 108.000 3.000
COS N9A C4A N3A 132.000 3.000
COS N9A C4A C5A 108.000 3.000
COS N3A C4A C5A 120.000 3.000
COS C4A N3A C2A 120.000 3.000
COS N3A C2A H2A 120.000 3.000
COS N3A C2A N1A 120.000 3.000
COS H2A C2A N1A 120.000 3.000
COS N9A C8A H8A 126.000 3.000
COS N9A C8A N7A 108.000 3.000
COS H8A C8A N7A 126.000 3.000
COS C8A N7A C5A 108.000 3.000
COS N7A C5A C6A 132.000 3.000
COS N7A C5A C4A 108.000 3.000
COS C6A C5A C4A 120.000 3.000
COS C5A C6A N1A 120.000 3.000
COS C5A C6A N6A 120.000 3.000
COS N1A C6A N6A 120.000 3.000
COS C6A N1A C2A 120.000 3.000
COS C6A N6A H62A 120.000 3.000
COS C6A N6A H61A 120.000 3.000
COS H62A N6A H61A 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
COS CONST_1 O5P C5P N4P C3P 0.000 0.000 0
COS var_1 C5P N4P C3P C2P -179.959 20.000 3
COS var_2 N4P C3P C2P S1P -179.998 20.000 3
COS var_3 C3P C2P S1P "S'P" 60.008 20.000 1
COS var_4 C2P S1P "S'P" "HS'P" 179.992 20.000 1
COS var_5 O5P C5P C6P C7P 0.049 20.000 3
COS var_6 C5P C6P C7P N8P -179.985 20.000 3
COS var_7 C6P C7P N8P C9P -179.991 20.000 3
COS CONST_2 C7P N8P C9P CAP 180.000 0.000 0
COS var_8 N8P C9P CAP CBP 70.858 20.000 3
COS var_9 C9P CAP OAP HO1 -60.001 20.000 1
COS var_10 C9P CAP CBP CCP 54.096 20.000 1
COS var_11 CAP CBP CDP H131 66.954 20.000 1
COS var_12 CAP CBP CEP H141 -56.224 20.000 1
COS var_13 CAP CBP CCP O6A 179.985 20.000 1
COS var_14 CBP CCP O6A P2A 179.978 20.000 1
COS var_15 CCP O6A P2A O3A 179.996 20.000 1
COS var_16 O6A P2A O3A P1A 179.987 20.000 1
COS var_17 P2A O3A P1A O5B 179.996 20.000 1
COS var_18 O3A P1A O5B C5B -179.984 20.000 1
COS var_19 P1A O5B C5B C4B -179.982 20.000 1
COS var_20 O5B C5B C4B O4B 61.689 20.000 3
COS var_21 C5B C4B C3B C2B -120.000 20.000 3
COS var_22 C4B C3B O3B P3B -123.757 20.000 1
COS var_23 C3B O3B P3B O7A 59.996 20.000 1
COS var_24 C4B C3B C2B O2B -150.000 20.000 3
COS var_25 C3B C2B O2B HO2A 174.111 20.000 1
COS var_26 C5B C4B O4B C1B 150.000 20.000 1
COS var_27 C4B O4B C1B N9A -150.000 20.000 1
COS var_28 O4B C1B C2B C3B 30.000 20.000 3
COS var_29 O4B C1B N9A C8A 28.590 20.000 1
COS CONST_3 C1B N9A C4A N3A 0.000 0.000 0
COS CONST_4 N9A C4A C5A N7A 0.000 0.000 0
COS CONST_5 N9A C4A N3A C2A 180.000 0.000 0
COS CONST_6 C4A N3A C2A N1A 0.000 0.000 0
COS CONST_7 C1B N9A C8A N7A 180.000 0.000 0
COS CONST_8 N9A C8A N7A C5A 0.000 0.000 0
COS CONST_9 C8A N7A C5A C6A 180.000 0.000 0
COS CONST_10 N7A C5A C6A N6A 0.000 0.000 0
COS CONST_11 C5A C6A N1A C2A 0.000 0.000 0
COS CONST_12 C6A N1A C2A N3A 0.000 0.000 0
COS CONST_13 C5A C6A N6A H61A 179.966 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
COS chir_01 C1B N9A C2B O4B negativ
COS chir_02 C2B C1B O2B C3B positiv
COS chir_03 C3B C2B O3B C4B positiv
COS chir_04 C4B C3B O4B C5B positiv
COS chir_05 CBP CCP CDP CEP negativ
COS chir_06 CAP CBP OAP C9P 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
COS plan-1 N1A 0.020
COS plan-1 C2A 0.020
COS plan-1 C6A 0.020
COS plan-1 N3A 0.020
COS plan-1 H2A 0.020
COS plan-1 C4A 0.020
COS plan-1 C5A 0.020
COS plan-1 N9A 0.020
COS plan-1 N7A 0.020
COS plan-1 C8A 0.020
COS plan-1 N6A 0.020
COS plan-1 H8A 0.020
COS plan-1 C1B 0.020
COS plan-1 H62A 0.020
COS plan-1 H61A 0.020
COS plan-2 N6A 0.020
COS plan-2 C6A 0.020
COS plan-2 H61A 0.020
COS plan-2 H62A 0.020
COS plan-3 C9P 0.020
COS plan-3 CAP 0.020
COS plan-3 O9P 0.020
COS plan-3 N8P 0.020
COS plan-3 HN8 0.020
COS plan-4 N8P 0.020
COS plan-4 C9P 0.020
COS plan-4 C7P 0.020
COS plan-4 HN8 0.020
COS plan-5 C5P 0.020
COS plan-5 C6P 0.020
COS plan-5 O5P 0.020
COS plan-5 N4P 0.020
COS plan-5 HN4 0.020
COS plan-6 N4P 0.020
COS plan-6 C5P 0.020
COS plan-6 C3P 0.020
COS plan-6 HN4 0.020
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