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
|
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
IVS IVS '"3-HYDROXY-6-METHYL-4-(3-METHYL-2-(3' non-polymer 81 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IVS
#
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
IVS O15 O O 0.000 0.000 0.000 0.000
IVS C12 C C 0.000 -0.386 1.120 -0.263
IVS C10 C CH2 0.000 0.477 2.041 -1.085
IVS H101 H H 0.000 0.706 2.937 -0.505
IVS H102 H H 0.000 -0.057 2.324 -1.994
IVS C2 C CH1 0.000 1.777 1.326 -1.456
IVS HC21 H H 0.000 1.545 0.424 -2.040
IVS C1 C CH3 0.000 2.524 0.929 -0.181
IVS HC13 H H 0.000 1.918 0.281 0.398
IVS HC12 H H 0.000 3.425 0.433 -0.438
IVS HC11 H H 0.000 2.750 1.798 0.382
IVS C6 C CH3 0.000 2.655 2.261 -2.291
IVS HC63 H H 0.000 2.139 2.537 -3.174
IVS HC62 H H 0.000 2.880 3.130 -1.729
IVS HC61 H H 0.000 3.555 1.766 -2.549
IVS N16 N NH1 0.000 -1.588 1.539 0.182
IVS H161 H H 0.000 -1.909 2.471 -0.036
IVS C17 C CH1 0.000 -2.427 0.644 0.979
IVS H171 H H 0.000 -2.232 -0.398 0.687
IVS C25 C CH1 0.000 -2.101 0.827 2.463
IVS H251 H H 0.000 -1.023 0.682 2.622
IVS C31 C CH3 0.000 -2.880 -0.200 3.287
IVS H313 H H 0.000 -2.565 -1.177 3.026
IVS H312 H H 0.000 -2.701 -0.036 4.319
IVS H311 H H 0.000 -3.916 -0.100 3.090
IVS C27 C CH3 0.000 -2.496 2.237 2.901
IVS H273 H H 0.000 -1.957 2.949 2.331
IVS H272 H H 0.000 -3.535 2.378 2.748
IVS H271 H H 0.000 -2.270 2.366 3.928
IVS C18 C C 0.000 -3.879 0.968 0.741
IVS O36 O O 0.000 -4.204 2.091 0.420
IVS N19 N NH1 0.000 -4.816 0.012 0.884
IVS H191 H H 0.000 -4.556 -0.904 1.220
IVS C20 C CH1 0.000 -6.213 0.300 0.552
IVS H201 H H 0.000 -6.420 1.364 0.730
IVS C38 C CH1 0.000 -6.467 -0.031 -0.920
IVS H381 H H 0.000 -5.765 0.534 -1.548
IVS C44 C CH3 0.000 -7.902 0.351 -1.288
IVS H443 H H 0.000 -8.094 1.347 -0.981
IVS H442 H H 0.000 -8.032 0.275 -2.337
IVS H441 H H 0.000 -8.579 -0.304 -0.802
IVS C40 C CH3 0.000 -6.264 -1.528 -1.149
IVS H403 H H 0.000 -5.271 -1.794 -0.894
IVS H402 H H 0.000 -6.941 -2.074 -0.544
IVS H401 H H 0.000 -6.439 -1.757 -2.168
IVS C21 C C 0.000 -7.118 -0.538 1.417
IVS O19 O O 0.000 -6.756 -1.634 1.792
IVS N22 N NH1 0.000 -8.330 -0.073 1.776
IVS H221 H H 0.000 -8.671 0.797 1.391
IVS C23 C CH1 0.000 -9.154 -0.826 2.724
IVS H231 H H 0.000 -8.844 -1.880 2.721
IVS C58 C CH2 0.000 -8.976 -0.246 4.129
IVS H581 H H 0.000 -9.675 -0.732 4.814
IVS H582 H H 0.000 -9.177 0.827 4.108
IVS C60 C CH1 0.000 -7.543 -0.489 4.603
IVS H601 H H 0.000 -6.838 -0.100 3.855
IVS C63 C CH3 0.000 -7.314 -1.990 4.788
IVS H633 H H 0.000 -7.554 -2.498 3.889
IVS H632 H H 0.000 -6.297 -2.166 5.030
IVS H631 H H 0.000 -7.930 -2.349 5.571
IVS C67 C CH3 0.000 -7.317 0.228 5.935
IVS H673 H H 0.000 -7.475 1.268 5.809
IVS H672 H H 0.000 -7.996 -0.146 6.658
IVS H671 H H 0.000 -6.324 0.059 6.265
IVS C51 C CH1 0.000 -10.625 -0.726 2.313
IVS H511 H H 0.000 -11.243 -1.292 3.024
IVS O72 O OH1 0.000 -11.028 0.645 2.318
IVS HO72 H H 0.000 -10.484 1.143 1.692
IVS C52 C CH2 0.000 -10.803 -1.305 0.909
IVS H521 H H 0.000 -10.493 -2.352 0.906
IVS H522 H H 0.000 -10.188 -0.742 0.204
IVS C53 C C 0.000 -12.251 -1.207 0.505
IVS O75 O O -0.500 -13.086 -0.705 1.290
IVS O56 O O2 -0.500 -12.618 -1.625 -0.615
IVS C57 C CH2 0.000 -14.040 -1.561 -1.086
IVS H571 H H 0.000 -14.348 -0.513 -1.082
IVS H572 H H 0.000 -14.654 -2.123 -0.379
IVS C76 C CH3 0.000 -14.218 -2.140 -2.491
IVS H763 H H 0.000 -13.622 -1.597 -3.180
IVS H762 H H 0.000 -13.920 -3.158 -2.498
IVS H761 H H 0.000 -15.236 -2.072 -2.779
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
IVS O15 n/a C12 START
IVS C12 O15 N16 .
IVS C10 C12 C2 .
IVS H101 C10 . .
IVS H102 C10 . .
IVS C2 C10 C6 .
IVS HC21 C2 . .
IVS C1 C2 HC11 .
IVS HC13 C1 . .
IVS HC12 C1 . .
IVS HC11 C1 . .
IVS C6 C2 HC61 .
IVS HC63 C6 . .
IVS HC62 C6 . .
IVS HC61 C6 . .
IVS N16 C12 C17 .
IVS H161 N16 . .
IVS C17 N16 C18 .
IVS H171 C17 . .
IVS C25 C17 C27 .
IVS H251 C25 . .
IVS C31 C25 H311 .
IVS H313 C31 . .
IVS H312 C31 . .
IVS H311 C31 . .
IVS C27 C25 H271 .
IVS H273 C27 . .
IVS H272 C27 . .
IVS H271 C27 . .
IVS C18 C17 N19 .
IVS O36 C18 . .
IVS N19 C18 C20 .
IVS H191 N19 . .
IVS C20 N19 C21 .
IVS H201 C20 . .
IVS C38 C20 C40 .
IVS H381 C38 . .
IVS C44 C38 H441 .
IVS H443 C44 . .
IVS H442 C44 . .
IVS H441 C44 . .
IVS C40 C38 H401 .
IVS H403 C40 . .
IVS H402 C40 . .
IVS H401 C40 . .
IVS C21 C20 N22 .
IVS O19 C21 . .
IVS N22 C21 C23 .
IVS H221 N22 . .
IVS C23 N22 C51 .
IVS H231 C23 . .
IVS C58 C23 C60 .
IVS H581 C58 . .
IVS H582 C58 . .
IVS C60 C58 C67 .
IVS H601 C60 . .
IVS C63 C60 H631 .
IVS H633 C63 . .
IVS H632 C63 . .
IVS H631 C63 . .
IVS C67 C60 H671 .
IVS H673 C67 . .
IVS H672 C67 . .
IVS H671 C67 . .
IVS C51 C23 C52 .
IVS H511 C51 . .
IVS O72 C51 HO72 .
IVS HO72 O72 . .
IVS C52 C51 C53 .
IVS H521 C52 . .
IVS H522 C52 . .
IVS C53 C52 O56 .
IVS O75 C53 . .
IVS O56 C53 C57 .
IVS C57 O56 C76 .
IVS H571 C57 . .
IVS H572 C57 . .
IVS C76 C57 H761 .
IVS H763 C76 . .
IVS H762 C76 . .
IVS H761 C76 . END
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
IVS C57 O56 single 1.426 0.020
IVS C76 C57 single 1.513 0.020
IVS H571 C57 single 1.092 0.020
IVS H572 C57 single 1.092 0.020
IVS O56 C53 deloc 1.454 0.020
IVS O75 C53 deloc 1.220 0.020
IVS C53 C52 single 1.510 0.020
IVS C52 C51 single 1.524 0.020
IVS H521 C52 single 1.092 0.020
IVS H522 C52 single 1.092 0.020
IVS O72 C51 single 1.432 0.020
IVS C51 C23 single 1.524 0.020
IVS H511 C51 single 1.099 0.020
IVS HO72 O72 single 0.967 0.020
IVS C58 C23 single 1.524 0.020
IVS C23 N22 single 1.450 0.020
IVS H231 C23 single 1.099 0.020
IVS C60 C58 single 1.524 0.020
IVS H581 C58 single 1.092 0.020
IVS H582 C58 single 1.092 0.020
IVS N22 C21 single 1.330 0.020
IVS H221 N22 single 1.010 0.020
IVS O19 C21 double 1.220 0.020
IVS C21 C20 single 1.500 0.020
IVS C20 N19 single 1.450 0.020
IVS C38 C20 single 1.524 0.020
IVS H201 C20 single 1.099 0.020
IVS N19 C18 single 1.330 0.020
IVS H191 N19 single 1.010 0.020
IVS O36 C18 double 1.220 0.020
IVS C18 C17 single 1.500 0.020
IVS C17 N16 single 1.450 0.020
IVS C25 C17 single 1.524 0.020
IVS H171 C17 single 1.099 0.020
IVS N16 C12 single 1.330 0.020
IVS H161 N16 single 1.010 0.020
IVS C12 O15 double 1.220 0.020
IVS C10 C12 single 1.510 0.020
IVS C2 C10 single 1.524 0.020
IVS H101 C10 single 1.092 0.020
IVS H102 C10 single 1.092 0.020
IVS C6 C2 single 1.524 0.020
IVS C1 C2 single 1.524 0.020
IVS HC21 C2 single 1.099 0.020
IVS HC61 C6 single 1.059 0.020
IVS HC62 C6 single 1.059 0.020
IVS HC63 C6 single 1.059 0.020
IVS H761 C76 single 1.059 0.020
IVS H762 C76 single 1.059 0.020
IVS H763 C76 single 1.059 0.020
IVS C67 C60 single 1.524 0.020
IVS C63 C60 single 1.524 0.020
IVS H601 C60 single 1.099 0.020
IVS H671 C67 single 1.059 0.020
IVS H672 C67 single 1.059 0.020
IVS H673 C67 single 1.059 0.020
IVS H631 C63 single 1.059 0.020
IVS H632 C63 single 1.059 0.020
IVS H633 C63 single 1.059 0.020
IVS C40 C38 single 1.524 0.020
IVS C44 C38 single 1.524 0.020
IVS H381 C38 single 1.099 0.020
IVS H401 C40 single 1.059 0.020
IVS H402 C40 single 1.059 0.020
IVS H403 C40 single 1.059 0.020
IVS H441 C44 single 1.059 0.020
IVS H442 C44 single 1.059 0.020
IVS H443 C44 single 1.059 0.020
IVS C27 C25 single 1.524 0.020
IVS C31 C25 single 1.524 0.020
IVS H251 C25 single 1.099 0.020
IVS H271 C27 single 1.059 0.020
IVS H272 C27 single 1.059 0.020
IVS H273 C27 single 1.059 0.020
IVS H311 C31 single 1.059 0.020
IVS H312 C31 single 1.059 0.020
IVS H313 C31 single 1.059 0.020
IVS HC11 C1 single 1.059 0.020
IVS HC12 C1 single 1.059 0.020
IVS HC13 C1 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
IVS O15 C12 C10 120.500 3.000
IVS O15 C12 N16 123.000 3.000
IVS C10 C12 N16 116.500 3.000
IVS C12 C10 H101 109.470 3.000
IVS C12 C10 H102 109.470 3.000
IVS C12 C10 C2 109.470 3.000
IVS H101 C10 H102 107.900 3.000
IVS H101 C10 C2 109.470 3.000
IVS H102 C10 C2 109.470 3.000
IVS C10 C2 HC21 108.340 3.000
IVS C10 C2 C1 111.000 3.000
IVS C10 C2 C6 111.000 3.000
IVS HC21 C2 C1 108.340 3.000
IVS HC21 C2 C6 108.340 3.000
IVS C1 C2 C6 111.000 3.000
IVS C2 C1 HC13 109.470 3.000
IVS C2 C1 HC12 109.470 3.000
IVS C2 C1 HC11 109.470 3.000
IVS HC13 C1 HC12 109.470 3.000
IVS HC13 C1 HC11 109.470 3.000
IVS HC12 C1 HC11 109.470 3.000
IVS C2 C6 HC63 109.470 3.000
IVS C2 C6 HC62 109.470 3.000
IVS C2 C6 HC61 109.470 3.000
IVS HC63 C6 HC62 109.470 3.000
IVS HC63 C6 HC61 109.470 3.000
IVS HC62 C6 HC61 109.470 3.000
IVS C12 N16 H161 120.000 3.000
IVS C12 N16 C17 121.500 3.000
IVS H161 N16 C17 118.500 3.000
IVS N16 C17 H171 108.550 3.000
IVS N16 C17 C25 110.000 3.000
IVS N16 C17 C18 111.600 3.000
IVS H171 C17 C25 108.340 3.000
IVS H171 C17 C18 108.810 3.000
IVS C25 C17 C18 109.470 3.000
IVS C17 C25 H251 108.340 3.000
IVS C17 C25 C31 111.000 3.000
IVS C17 C25 C27 111.000 3.000
IVS H251 C25 C31 108.340 3.000
IVS H251 C25 C27 108.340 3.000
IVS C31 C25 C27 111.000 3.000
IVS C25 C31 H313 109.470 3.000
IVS C25 C31 H312 109.470 3.000
IVS C25 C31 H311 109.470 3.000
IVS H313 C31 H312 109.470 3.000
IVS H313 C31 H311 109.470 3.000
IVS H312 C31 H311 109.470 3.000
IVS C25 C27 H273 109.470 3.000
IVS C25 C27 H272 109.470 3.000
IVS C25 C27 H271 109.470 3.000
IVS H273 C27 H272 109.470 3.000
IVS H273 C27 H271 109.470 3.000
IVS H272 C27 H271 109.470 3.000
IVS C17 C18 O36 120.500 3.000
IVS C17 C18 N19 116.500 3.000
IVS O36 C18 N19 123.000 3.000
IVS C18 N19 H191 120.000 3.000
IVS C18 N19 C20 121.500 3.000
IVS H191 N19 C20 118.500 3.000
IVS N19 C20 H201 108.550 3.000
IVS N19 C20 C38 110.000 3.000
IVS N19 C20 C21 111.600 3.000
IVS H201 C20 C38 108.340 3.000
IVS H201 C20 C21 108.810 3.000
IVS C38 C20 C21 109.470 3.000
IVS C20 C38 H381 108.340 3.000
IVS C20 C38 C44 111.000 3.000
IVS C20 C38 C40 111.000 3.000
IVS H381 C38 C44 108.340 3.000
IVS H381 C38 C40 108.340 3.000
IVS C44 C38 C40 111.000 3.000
IVS C38 C44 H443 109.470 3.000
IVS C38 C44 H442 109.470 3.000
IVS C38 C44 H441 109.470 3.000
IVS H443 C44 H442 109.470 3.000
IVS H443 C44 H441 109.470 3.000
IVS H442 C44 H441 109.470 3.000
IVS C38 C40 H403 109.470 3.000
IVS C38 C40 H402 109.470 3.000
IVS C38 C40 H401 109.470 3.000
IVS H403 C40 H402 109.470 3.000
IVS H403 C40 H401 109.470 3.000
IVS H402 C40 H401 109.470 3.000
IVS C20 C21 O19 120.500 3.000
IVS C20 C21 N22 116.500 3.000
IVS O19 C21 N22 123.000 3.000
IVS C21 N22 H221 120.000 3.000
IVS C21 N22 C23 121.500 3.000
IVS H221 N22 C23 118.500 3.000
IVS N22 C23 H231 108.550 3.000
IVS N22 C23 C58 110.000 3.000
IVS N22 C23 C51 110.000 3.000
IVS H231 C23 C58 108.340 3.000
IVS H231 C23 C51 108.340 3.000
IVS C58 C23 C51 111.000 3.000
IVS C23 C58 H581 109.470 3.000
IVS C23 C58 H582 109.470 3.000
IVS C23 C58 C60 111.000 3.000
IVS H581 C58 H582 107.900 3.000
IVS H581 C58 C60 109.470 3.000
IVS H582 C58 C60 109.470 3.000
IVS C58 C60 H601 108.340 3.000
IVS C58 C60 C63 111.000 3.000
IVS C58 C60 C67 111.000 3.000
IVS H601 C60 C63 108.340 3.000
IVS H601 C60 C67 108.340 3.000
IVS C63 C60 C67 111.000 3.000
IVS C60 C63 H633 109.470 3.000
IVS C60 C63 H632 109.470 3.000
IVS C60 C63 H631 109.470 3.000
IVS H633 C63 H632 109.470 3.000
IVS H633 C63 H631 109.470 3.000
IVS H632 C63 H631 109.470 3.000
IVS C60 C67 H673 109.470 3.000
IVS C60 C67 H672 109.470 3.000
IVS C60 C67 H671 109.470 3.000
IVS H673 C67 H672 109.470 3.000
IVS H673 C67 H671 109.470 3.000
IVS H672 C67 H671 109.470 3.000
IVS C23 C51 H511 108.340 3.000
IVS C23 C51 O72 109.470 3.000
IVS C23 C51 C52 111.000 3.000
IVS H511 C51 O72 109.470 3.000
IVS H511 C51 C52 108.340 3.000
IVS O72 C51 C52 109.470 3.000
IVS C51 O72 HO72 109.470 3.000
IVS C51 C52 H521 109.470 3.000
IVS C51 C52 H522 109.470 3.000
IVS C51 C52 C53 109.470 3.000
IVS H521 C52 H522 107.900 3.000
IVS H521 C52 C53 109.470 3.000
IVS H522 C52 C53 109.470 3.000
IVS C52 C53 O75 120.500 3.000
IVS C52 C53 O56 120.000 3.000
IVS O75 C53 O56 119.000 3.000
IVS C53 O56 C57 120.000 3.000
IVS O56 C57 H571 109.470 3.000
IVS O56 C57 H572 109.470 3.000
IVS O56 C57 C76 109.470 3.000
IVS H571 C57 H572 107.900 3.000
IVS H571 C57 C76 109.470 3.000
IVS H572 C57 C76 109.470 3.000
IVS C57 C76 H763 109.470 3.000
IVS C57 C76 H762 109.470 3.000
IVS C57 C76 H761 109.470 3.000
IVS H763 C76 H762 109.470 3.000
IVS H763 C76 H761 109.470 3.000
IVS H762 C76 H761 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
IVS var_1 O15 C12 C10 C2 -0.048 20.000 3
IVS var_2 C12 C10 C2 C6 -179.968 20.000 3
IVS var_3 C10 C2 C1 HC11 -60.052 20.000 3
IVS var_4 C10 C2 C6 HC61 -179.962 20.000 3
IVS CONST_1 O15 C12 N16 C17 0.000 0.000 0
IVS var_5 C12 N16 C17 C18 -149.994 20.000 3
IVS var_6 N16 C17 C25 C27 65.353 20.000 3
IVS var_7 C17 C25 C31 H311 -56.562 20.000 3
IVS var_8 C17 C25 C27 H271 -179.985 20.000 3
IVS var_9 N16 C17 C18 N19 152.540 20.000 3
IVS CONST_2 C17 C18 N19 C20 180.000 0.000 0
IVS var_10 C18 N19 C20 C21 -150.033 20.000 3
IVS var_11 N19 C20 C38 C40 63.496 20.000 3
IVS var_12 C20 C38 C44 H441 -69.341 20.000 3
IVS var_13 C20 C38 C40 H401 -179.957 20.000 3
IVS var_14 N19 C20 C21 N22 148.927 20.000 3
IVS CONST_3 C20 C21 N22 C23 180.000 0.000 0
IVS var_15 C21 N22 C23 C51 -142.631 20.000 3
IVS var_16 N22 C23 C58 C60 -66.319 20.000 3
IVS var_17 C23 C58 C60 C67 173.545 20.000 3
IVS var_18 C58 C60 C63 H631 -65.129 20.000 3
IVS var_19 C58 C60 C67 H671 179.965 20.000 3
IVS var_20 N22 C23 C51 C52 59.895 20.000 3
IVS var_21 C23 C51 O72 HO72 60.083 20.000 1
IVS var_22 C23 C51 C52 C53 179.979 20.000 3
IVS var_23 C51 C52 C53 O56 179.987 20.000 3
IVS var_24 C52 C53 O56 C57 -179.952 20.000 1
IVS var_25 C53 O56 C57 C76 -179.977 20.000 1
IVS var_26 O56 C57 C76 H761 -179.963 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
IVS chir_01 C51 C52 O72 C23 positiv
IVS chir_02 C23 C51 C58 N22 positiv
IVS chir_03 C20 C21 N19 C38 negativ
IVS chir_04 C17 C18 N16 C25 negativ
IVS chir_05 C2 C10 C6 C1 negativ
IVS chir_06 C60 C58 C67 C63 negativ
IVS chir_07 C38 C20 C40 C44 negativ
IVS chir_08 C25 C17 C27 C31 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
IVS plan-1 C53 0.020
IVS plan-1 O56 0.020
IVS plan-1 O75 0.020
IVS plan-1 C52 0.020
IVS plan-2 N22 0.020
IVS plan-2 C23 0.020
IVS plan-2 C21 0.020
IVS plan-2 H221 0.020
IVS plan-3 C21 0.020
IVS plan-3 N22 0.020
IVS plan-3 O19 0.020
IVS plan-3 C20 0.020
IVS plan-3 H221 0.020
IVS plan-4 N19 0.020
IVS plan-4 C20 0.020
IVS plan-4 C18 0.020
IVS plan-4 H191 0.020
IVS plan-5 C18 0.020
IVS plan-5 N19 0.020
IVS plan-5 O36 0.020
IVS plan-5 C17 0.020
IVS plan-5 H191 0.020
IVS plan-6 N16 0.020
IVS plan-6 C17 0.020
IVS plan-6 C12 0.020
IVS plan-6 H161 0.020
IVS plan-7 C12 0.020
IVS plan-7 N16 0.020
IVS plan-7 O15 0.020
IVS plan-7 C10 0.020
IVS plan-7 H161 0.020
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