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
|
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
DEQ DEQ 'DEQUALINIUM ' non-polymer 74 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DEQ
#
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
DEQ N3 N NH2 0.000 0.000 0.000 0.000
DEQ HN31 H H 0.000 0.484 -0.869 0.207
DEQ HN32 H H 0.000 0.492 0.879 0.133
DEQ C14 C CR6 0.000 -1.309 -0.013 -0.455
DEQ C10 C CR66 0.000 -1.992 1.192 -0.748
DEQ C15 C CR16 0.000 -1.372 2.439 -0.588
DEQ H151 H H 0.000 -0.351 2.498 -0.234
DEQ C16 C CR16 0.000 -2.063 3.577 -0.881
DEQ H161 H H 0.000 -1.583 4.540 -0.757
DEQ C17 C CR16 0.000 -3.377 3.516 -1.336
DEQ H171 H H 0.000 -3.906 4.434 -1.561
DEQ C18 C CR16 0.000 -4.009 2.322 -1.502
DEQ H181 H H 0.000 -5.033 2.292 -1.855
DEQ C11 C CR66 0.000 -3.327 1.126 -1.215
DEQ C13 C CR16 0.000 -1.991 -1.206 -0.640
DEQ H131 H H 0.000 -1.503 -2.149 -0.427
DEQ C12 C CR6 0.000 -3.300 -1.185 -1.098
DEQ C29 C CH3 0.000 -4.028 -2.490 -1.294
DEQ H293 H H 0.000 -3.663 -3.206 -0.604
DEQ H292 H H 0.000 -5.065 -2.344 -1.134
DEQ H291 H H 0.000 -3.869 -2.838 -2.281
DEQ N2 N NR6 1.000 -3.924 -0.061 -1.365
DEQ C19 C CH2 0.000 -5.307 -0.109 -1.846
DEQ H191 H H 0.000 -5.465 -1.033 -2.406
DEQ H192 H H 0.000 -5.496 0.747 -2.497
DEQ C20 C CH2 0.000 -6.263 -0.065 -0.653
DEQ H201 H H 0.000 -6.103 0.858 -0.093
DEQ H202 H H 0.000 -6.073 -0.922 -0.003
DEQ C21 C CH2 0.000 -7.708 -0.115 -1.156
DEQ H211 H H 0.000 -7.866 -1.038 -1.717
DEQ H212 H H 0.000 -7.896 0.742 -1.807
DEQ C22 C CH2 0.000 -8.665 -0.070 0.038
DEQ H221 H H 0.000 -8.504 0.853 0.598
DEQ H222 H H 0.000 -8.475 -0.927 0.688
DEQ C23 C CH2 0.000 -10.109 -0.120 -0.464
DEQ H231 H H 0.000 -10.267 -1.044 -1.025
DEQ H232 H H 0.000 -10.297 0.736 -1.115
DEQ C24 C CH2 0.000 -11.065 -0.076 0.729
DEQ H241 H H 0.000 -10.906 0.848 1.289
DEQ H242 H H 0.000 -10.875 -0.932 1.379
DEQ C25 C CH2 0.000 -12.511 -0.127 0.226
DEQ H251 H H 0.000 -12.669 -1.050 -0.334
DEQ H252 H H 0.000 -12.700 0.730 -0.425
DEQ C26 C CH2 0.000 -13.467 -0.082 1.420
DEQ H261 H H 0.000 -13.307 0.841 1.981
DEQ H262 H H 0.000 -13.277 -0.939 2.071
DEQ C27 C CH2 0.000 -14.911 -0.132 0.917
DEQ H271 H H 0.000 -15.069 -1.055 0.357
DEQ H272 H H 0.000 -15.099 0.725 0.267
DEQ C28 C CH2 0.000 -15.868 -0.088 2.111
DEQ H281 H H 0.000 -15.708 0.836 2.671
DEQ H282 H H 0.000 -15.678 -0.944 2.761
DEQ N1 N NR6 1.000 -17.251 -0.135 1.630
DEQ C5 C CR66 0.000 -17.847 -1.323 1.475
DEQ C1 C CR16 0.000 -17.166 -2.517 1.766
DEQ H11 H H 0.000 -16.145 -2.487 2.127
DEQ C9 C CR6 0.000 -17.875 0.988 1.367
DEQ C30 C CH3 0.000 -17.151 2.294 1.569
DEQ H303 H H 0.000 -16.113 2.150 1.412
DEQ H302 H H 0.000 -17.516 3.010 0.880
DEQ H301 H H 0.000 -17.314 2.639 2.557
DEQ C8 C CR16 0.000 -19.184 1.009 0.903
DEQ H81 H H 0.000 -19.671 1.952 0.691
DEQ C7 C CR6 0.000 -19.863 -0.184 0.714
DEQ N4 N NH2 0.000 -21.170 -0.197 0.251
DEQ HN42 H H 0.000 -21.660 -1.077 0.113
DEQ HN41 H H 0.000 -21.654 0.671 0.043
DEQ C6 C CR66 0.000 -19.180 -1.389 1.006
DEQ C4 C CR16 0.000 -19.798 -2.636 0.839
DEQ H41 H H 0.000 -20.818 -2.695 0.481
DEQ C3 C CR16 0.000 -19.106 -3.774 1.130
DEQ H31 H H 0.000 -19.583 -4.738 1.001
DEQ C2 C CR16 0.000 -17.794 -3.713 1.593
DEQ H21 H H 0.000 -17.265 -4.630 1.818
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
DEQ N3 n/a C14 START
DEQ HN31 N3 . .
DEQ HN32 N3 . .
DEQ C14 N3 C13 .
DEQ C10 C14 C15 .
DEQ C15 C10 C16 .
DEQ H151 C15 . .
DEQ C16 C15 C17 .
DEQ H161 C16 . .
DEQ C17 C16 C18 .
DEQ H171 C17 . .
DEQ C18 C17 C11 .
DEQ H181 C18 . .
DEQ C11 C18 . .
DEQ C13 C14 C12 .
DEQ H131 C13 . .
DEQ C12 C13 N2 .
DEQ C29 C12 H291 .
DEQ H293 C29 . .
DEQ H292 C29 . .
DEQ H291 C29 . .
DEQ N2 C12 C19 .
DEQ C19 N2 C20 .
DEQ H191 C19 . .
DEQ H192 C19 . .
DEQ C20 C19 C21 .
DEQ H201 C20 . .
DEQ H202 C20 . .
DEQ C21 C20 C22 .
DEQ H211 C21 . .
DEQ H212 C21 . .
DEQ C22 C21 C23 .
DEQ H221 C22 . .
DEQ H222 C22 . .
DEQ C23 C22 C24 .
DEQ H231 C23 . .
DEQ H232 C23 . .
DEQ C24 C23 C25 .
DEQ H241 C24 . .
DEQ H242 C24 . .
DEQ C25 C24 C26 .
DEQ H251 C25 . .
DEQ H252 C25 . .
DEQ C26 C25 C27 .
DEQ H261 C26 . .
DEQ H262 C26 . .
DEQ C27 C26 C28 .
DEQ H271 C27 . .
DEQ H272 C27 . .
DEQ C28 C27 N1 .
DEQ H281 C28 . .
DEQ H282 C28 . .
DEQ N1 C28 C9 .
DEQ C5 N1 C1 .
DEQ C1 C5 H11 .
DEQ H11 C1 . .
DEQ C9 N1 C8 .
DEQ C30 C9 H301 .
DEQ H303 C30 . .
DEQ H302 C30 . .
DEQ H301 C30 . .
DEQ C8 C9 C7 .
DEQ H81 C8 . .
DEQ C7 C8 C6 .
DEQ N4 C7 HN41 .
DEQ HN42 N4 . .
DEQ HN41 N4 . .
DEQ C6 C7 C4 .
DEQ C4 C6 C3 .
DEQ H41 C4 . .
DEQ C3 C4 C2 .
DEQ H31 C3 . .
DEQ C2 C3 H21 .
DEQ H21 C2 . END
DEQ C1 C2 . ADD
DEQ C5 C6 . ADD
DEQ C10 C11 . ADD
DEQ C11 N2 . 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
DEQ C1 C2 double 1.390 0.020
DEQ C1 C5 single 1.390 0.020
DEQ H11 C1 single 1.083 0.020
DEQ C2 C3 single 1.390 0.020
DEQ H21 C2 single 1.083 0.020
DEQ C3 C4 double 1.390 0.020
DEQ H31 C3 single 1.083 0.020
DEQ C4 C6 single 1.390 0.020
DEQ H41 C4 single 1.083 0.020
DEQ C5 C6 double 1.490 0.020
DEQ C5 N1 single 1.410 0.020
DEQ C6 C7 single 1.490 0.020
DEQ C7 C8 double 1.390 0.020
DEQ N4 C7 single 1.355 0.020
DEQ C8 C9 single 1.390 0.020
DEQ H81 C8 single 1.083 0.020
DEQ C9 N1 double 1.337 0.020
DEQ C30 C9 single 1.506 0.020
DEQ N1 C28 single 1.465 0.020
DEQ C10 C11 double 1.490 0.020
DEQ C10 C14 single 1.490 0.020
DEQ C15 C10 single 1.390 0.020
DEQ C11 N2 single 1.410 0.020
DEQ C11 C18 single 1.390 0.020
DEQ N2 C12 double 1.337 0.020
DEQ C19 N2 single 1.465 0.020
DEQ C12 C13 single 1.390 0.020
DEQ C29 C12 single 1.506 0.020
DEQ C13 C14 double 1.390 0.020
DEQ H131 C13 single 1.083 0.020
DEQ C14 N3 single 1.355 0.020
DEQ C16 C15 double 1.390 0.020
DEQ H151 C15 single 1.083 0.020
DEQ C17 C16 single 1.390 0.020
DEQ H161 C16 single 1.083 0.020
DEQ C18 C17 double 1.390 0.020
DEQ H171 C17 single 1.083 0.020
DEQ H181 C18 single 1.083 0.020
DEQ C20 C19 single 1.524 0.020
DEQ H191 C19 single 1.092 0.020
DEQ H192 C19 single 1.092 0.020
DEQ C21 C20 single 1.524 0.020
DEQ H201 C20 single 1.092 0.020
DEQ H202 C20 single 1.092 0.020
DEQ C22 C21 single 1.524 0.020
DEQ H211 C21 single 1.092 0.020
DEQ H212 C21 single 1.092 0.020
DEQ C23 C22 single 1.524 0.020
DEQ H221 C22 single 1.092 0.020
DEQ H222 C22 single 1.092 0.020
DEQ C24 C23 single 1.524 0.020
DEQ H231 C23 single 1.092 0.020
DEQ H232 C23 single 1.092 0.020
DEQ C25 C24 single 1.524 0.020
DEQ H241 C24 single 1.092 0.020
DEQ H242 C24 single 1.092 0.020
DEQ C26 C25 single 1.524 0.020
DEQ H251 C25 single 1.092 0.020
DEQ H252 C25 single 1.092 0.020
DEQ C27 C26 single 1.524 0.020
DEQ H261 C26 single 1.092 0.020
DEQ H262 C26 single 1.092 0.020
DEQ C28 C27 single 1.524 0.020
DEQ H271 C27 single 1.092 0.020
DEQ H272 C27 single 1.092 0.020
DEQ H281 C28 single 1.092 0.020
DEQ H282 C28 single 1.092 0.020
DEQ H301 C30 single 1.059 0.020
DEQ H302 C30 single 1.059 0.020
DEQ H303 C30 single 1.059 0.020
DEQ H291 C29 single 1.059 0.020
DEQ H292 C29 single 1.059 0.020
DEQ H293 C29 single 1.059 0.020
DEQ HN41 N4 single 1.010 0.020
DEQ HN42 N4 single 1.010 0.020
DEQ HN31 N3 single 1.010 0.020
DEQ HN32 N3 single 1.010 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
DEQ HN31 N3 HN32 120.000 3.000
DEQ HN31 N3 C14 120.000 3.000
DEQ HN32 N3 C14 120.000 3.000
DEQ N3 C14 C10 120.000 3.000
DEQ N3 C14 C13 120.000 3.000
DEQ C10 C14 C13 120.000 3.000
DEQ C14 C10 C15 120.000 3.000
DEQ C14 C10 C11 120.000 3.000
DEQ C15 C10 C11 120.000 3.000
DEQ C10 C15 H151 120.000 3.000
DEQ C10 C15 C16 120.000 3.000
DEQ H151 C15 C16 120.000 3.000
DEQ C15 C16 H161 120.000 3.000
DEQ C15 C16 C17 120.000 3.000
DEQ H161 C16 C17 120.000 3.000
DEQ C16 C17 H171 120.000 3.000
DEQ C16 C17 C18 120.000 3.000
DEQ H171 C17 C18 120.000 3.000
DEQ C17 C18 H181 120.000 3.000
DEQ C17 C18 C11 120.000 3.000
DEQ H181 C18 C11 120.000 3.000
DEQ C18 C11 C10 120.000 3.000
DEQ C18 C11 N2 120.000 3.000
DEQ C10 C11 N2 120.000 3.000
DEQ C14 C13 H131 120.000 3.000
DEQ C14 C13 C12 120.000 3.000
DEQ H131 C13 C12 120.000 3.000
DEQ C13 C12 C29 120.000 3.000
DEQ C13 C12 N2 120.000 3.000
DEQ C29 C12 N2 120.000 3.000
DEQ C12 C29 H293 109.470 3.000
DEQ C12 C29 H292 109.470 3.000
DEQ C12 C29 H291 109.470 3.000
DEQ H293 C29 H292 109.470 3.000
DEQ H293 C29 H291 109.470 3.000
DEQ H292 C29 H291 109.470 3.000
DEQ C12 N2 C19 120.000 3.000
DEQ C12 N2 C11 120.000 3.000
DEQ C19 N2 C11 120.000 3.000
DEQ N2 C19 H191 109.470 3.000
DEQ N2 C19 H192 109.470 3.000
DEQ N2 C19 C20 109.470 3.000
DEQ H191 C19 H192 107.900 3.000
DEQ H191 C19 C20 109.470 3.000
DEQ H192 C19 C20 109.470 3.000
DEQ C19 C20 H201 109.470 3.000
DEQ C19 C20 H202 109.470 3.000
DEQ C19 C20 C21 111.000 3.000
DEQ H201 C20 H202 107.900 3.000
DEQ H201 C20 C21 109.470 3.000
DEQ H202 C20 C21 109.470 3.000
DEQ C20 C21 H211 109.470 3.000
DEQ C20 C21 H212 109.470 3.000
DEQ C20 C21 C22 111.000 3.000
DEQ H211 C21 H212 107.900 3.000
DEQ H211 C21 C22 109.470 3.000
DEQ H212 C21 C22 109.470 3.000
DEQ C21 C22 H221 109.470 3.000
DEQ C21 C22 H222 109.470 3.000
DEQ C21 C22 C23 111.000 3.000
DEQ H221 C22 H222 107.900 3.000
DEQ H221 C22 C23 109.470 3.000
DEQ H222 C22 C23 109.470 3.000
DEQ C22 C23 H231 109.470 3.000
DEQ C22 C23 H232 109.470 3.000
DEQ C22 C23 C24 111.000 3.000
DEQ H231 C23 H232 107.900 3.000
DEQ H231 C23 C24 109.470 3.000
DEQ H232 C23 C24 109.470 3.000
DEQ C23 C24 H241 109.470 3.000
DEQ C23 C24 H242 109.470 3.000
DEQ C23 C24 C25 111.000 3.000
DEQ H241 C24 H242 107.900 3.000
DEQ H241 C24 C25 109.470 3.000
DEQ H242 C24 C25 109.470 3.000
DEQ C24 C25 H251 109.470 3.000
DEQ C24 C25 H252 109.470 3.000
DEQ C24 C25 C26 111.000 3.000
DEQ H251 C25 H252 107.900 3.000
DEQ H251 C25 C26 109.470 3.000
DEQ H252 C25 C26 109.470 3.000
DEQ C25 C26 H261 109.470 3.000
DEQ C25 C26 H262 109.470 3.000
DEQ C25 C26 C27 111.000 3.000
DEQ H261 C26 H262 107.900 3.000
DEQ H261 C26 C27 109.470 3.000
DEQ H262 C26 C27 109.470 3.000
DEQ C26 C27 H271 109.470 3.000
DEQ C26 C27 H272 109.470 3.000
DEQ C26 C27 C28 111.000 3.000
DEQ H271 C27 H272 107.900 3.000
DEQ H271 C27 C28 109.470 3.000
DEQ H272 C27 C28 109.470 3.000
DEQ C27 C28 H281 109.470 3.000
DEQ C27 C28 H282 109.470 3.000
DEQ C27 C28 N1 109.470 3.000
DEQ H281 C28 H282 107.900 3.000
DEQ H281 C28 N1 109.470 3.000
DEQ H282 C28 N1 109.470 3.000
DEQ C28 N1 C5 120.000 3.000
DEQ C28 N1 C9 120.000 3.000
DEQ C5 N1 C9 120.000 3.000
DEQ N1 C5 C1 120.000 3.000
DEQ N1 C5 C6 120.000 3.000
DEQ C1 C5 C6 120.000 3.000
DEQ C5 C1 H11 120.000 3.000
DEQ C5 C1 C2 120.000 3.000
DEQ H11 C1 C2 120.000 3.000
DEQ N1 C9 C30 120.000 3.000
DEQ N1 C9 C8 120.000 3.000
DEQ C30 C9 C8 120.000 3.000
DEQ C9 C30 H303 109.470 3.000
DEQ C9 C30 H302 109.470 3.000
DEQ C9 C30 H301 109.470 3.000
DEQ H303 C30 H302 109.470 3.000
DEQ H303 C30 H301 109.470 3.000
DEQ H302 C30 H301 109.470 3.000
DEQ C9 C8 H81 120.000 3.000
DEQ C9 C8 C7 120.000 3.000
DEQ H81 C8 C7 120.000 3.000
DEQ C8 C7 N4 120.000 3.000
DEQ C8 C7 C6 120.000 3.000
DEQ N4 C7 C6 120.000 3.000
DEQ C7 N4 HN42 120.000 3.000
DEQ C7 N4 HN41 120.000 3.000
DEQ HN42 N4 HN41 120.000 3.000
DEQ C7 C6 C4 120.000 3.000
DEQ C7 C6 C5 120.000 3.000
DEQ C4 C6 C5 120.000 3.000
DEQ C6 C4 H41 120.000 3.000
DEQ C6 C4 C3 120.000 3.000
DEQ H41 C4 C3 120.000 3.000
DEQ C4 C3 H31 120.000 3.000
DEQ C4 C3 C2 120.000 3.000
DEQ H31 C3 C2 120.000 3.000
DEQ C3 C2 H21 120.000 3.000
DEQ C3 C2 C1 120.000 3.000
DEQ H21 C2 C1 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
DEQ CONST_1 HN32 N3 C14 C13 -179.972 0.000 0
DEQ CONST_2 N3 C14 C10 C15 0.000 0.000 0
DEQ CONST_3 C14 C10 C11 C18 180.000 0.000 0
DEQ CONST_4 C14 C10 C15 C16 180.000 0.000 0
DEQ CONST_5 C10 C15 C16 C17 0.000 0.000 0
DEQ CONST_6 C15 C16 C17 C18 0.000 0.000 0
DEQ CONST_7 C16 C17 C18 C11 0.000 0.000 0
DEQ CONST_8 C17 C18 C11 C10 0.000 0.000 0
DEQ CONST_9 C18 C11 N2 C12 180.000 0.000 0
DEQ CONST_10 N3 C14 C13 C12 180.000 0.000 0
DEQ CONST_11 C14 C13 C12 N2 0.000 0.000 0
DEQ var_1 C13 C12 C29 H291 -89.931 20.000 1
DEQ CONST_12 C13 C12 N2 C19 180.000 0.000 0
DEQ var_2 C12 N2 C19 C20 90.037 20.000 1
DEQ var_3 N2 C19 C20 C21 179.957 20.000 3
DEQ var_4 C19 C20 C21 C22 179.996 20.000 3
DEQ var_5 C20 C21 C22 C23 -179.998 20.000 3
DEQ var_6 C21 C22 C23 C24 -179.996 20.000 3
DEQ var_7 C22 C23 C24 C25 -179.959 20.000 3
DEQ var_8 C23 C24 C25 C26 179.998 20.000 3
DEQ var_9 C24 C25 C26 C27 179.957 20.000 3
DEQ var_10 C25 C26 C27 C28 179.998 20.000 3
DEQ var_11 C26 C27 C28 N1 -179.999 20.000 3
DEQ var_12 C27 C28 N1 C9 -90.260 20.000 1
DEQ CONST_13 C28 N1 C5 C1 0.000 0.000 0
DEQ CONST_14 N1 C5 C6 C7 0.000 0.000 0
DEQ CONST_15 N1 C5 C1 C2 180.000 0.000 0
DEQ CONST_16 C5 C1 C2 C3 0.000 0.000 0
DEQ CONST_17 C28 N1 C9 C8 180.000 0.000 0
DEQ var_13 N1 C9 C30 H301 -90.256 20.000 1
DEQ CONST_18 N1 C9 C8 C7 0.000 0.000 0
DEQ CONST_19 C9 C8 C7 C6 0.000 0.000 0
DEQ CONST_20 C8 C7 N4 HN41 -0.088 0.000 0
DEQ CONST_21 C8 C7 C6 C4 180.000 0.000 0
DEQ CONST_22 C7 C6 C4 C3 180.000 0.000 0
DEQ CONST_23 C6 C4 C3 C2 0.000 0.000 0
DEQ CONST_24 C4 C3 C2 C1 0.000 0.000 0
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
DEQ plan-1 C1 0.020
DEQ plan-1 C2 0.020
DEQ plan-1 C5 0.020
DEQ plan-1 H11 0.020
DEQ plan-1 C3 0.020
DEQ plan-1 C4 0.020
DEQ plan-1 H21 0.020
DEQ plan-1 H31 0.020
DEQ plan-1 C6 0.020
DEQ plan-1 H41 0.020
DEQ plan-1 N1 0.020
DEQ plan-1 C7 0.020
DEQ plan-1 C8 0.020
DEQ plan-1 C9 0.020
DEQ plan-1 N4 0.020
DEQ plan-1 H81 0.020
DEQ plan-1 C30 0.020
DEQ plan-1 C28 0.020
DEQ plan-1 HN42 0.020
DEQ plan-1 HN41 0.020
DEQ plan-2 C10 0.020
DEQ plan-2 C11 0.020
DEQ plan-2 C14 0.020
DEQ plan-2 C15 0.020
DEQ plan-2 C16 0.020
DEQ plan-2 C17 0.020
DEQ plan-2 C18 0.020
DEQ plan-2 N2 0.020
DEQ plan-2 C12 0.020
DEQ plan-2 C19 0.020
DEQ plan-2 C13 0.020
DEQ plan-2 C29 0.020
DEQ plan-2 H131 0.020
DEQ plan-2 N3 0.020
DEQ plan-2 H151 0.020
DEQ plan-2 H161 0.020
DEQ plan-2 H171 0.020
DEQ plan-2 H181 0.020
DEQ plan-2 HN31 0.020
DEQ plan-2 HN32 0.020
DEQ plan-3 N4 0.020
DEQ plan-3 C7 0.020
DEQ plan-3 HN41 0.020
DEQ plan-3 HN42 0.020
DEQ plan-4 N3 0.020
DEQ plan-4 C14 0.020
DEQ plan-4 HN31 0.020
DEQ plan-4 HN32 0.020
# ------------------------------------------------------
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