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
|
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
MZ1 MZ1 'N~2~-ACETYL-N-[(1S,2R)-1-BENZYL-2-HY' non-polymer 67 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MZ1
#
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
MZ1 F2 F F 0.000 0.000 0.000 0.000
MZ1 C2 C CR6 0.000 -1.298 -0.224 -0.298
MZ1 C7 C CR6 0.000 -1.654 -1.321 -1.067
MZ1 F1 F F 0.000 -0.703 -2.166 -1.520
MZ1 C6 C CR16 0.000 -2.985 -1.550 -1.371
MZ1 H6 H H 0.000 -3.264 -2.407 -1.972
MZ1 C3 C CR16 0.000 -2.273 0.644 0.161
MZ1 H3 H H 0.000 -1.995 1.503 0.760
MZ1 C4 C CR6 0.000 -3.604 0.415 -0.145
MZ1 F3 F F 0.000 -4.556 1.262 0.302
MZ1 C5 C CR6 0.000 -3.958 -0.686 -0.908
MZ1 S8 S ST 0.000 -5.652 -0.977 -1.297
MZ1 O9 O OS 0.000 -5.688 -2.178 -2.056
MZ1 O10 O OS 0.000 -6.175 0.257 -1.768
MZ1 N11 N N 0.000 -6.433 -1.302 0.128
MZ1 C12 C CH2 0.000 -6.394 -2.653 0.693
MZ1 H121 H H 0.000 -6.319 -2.590 1.781
MZ1 H122 H H 0.000 -5.526 -3.186 0.301
MZ1 C15 C CR5 0.000 -7.652 -3.391 0.316
MZ1 S1 S S2 0.000 -9.070 -3.569 1.342
MZ1 C13 C CR15 0.000 -9.892 -4.499 0.095
MZ1 H13 H H 0.000 -10.892 -4.907 0.178
MZ1 C14 C CR15 0.000 -9.096 -4.626 -0.967
MZ1 H14 H H 0.000 -9.393 -5.166 -1.858
MZ1 C18 C CR15 0.000 -7.859 -4.013 -0.846
MZ1 H18 H H 0.000 -7.117 -4.038 -1.634
MZ1 C16 C CH2 0.000 -7.161 -0.237 0.823
MZ1 H161 H H 0.000 -6.516 0.638 0.923
MZ1 H162 H H 0.000 -7.456 -0.586 1.815
MZ1 C17 C CH1 0.000 -8.408 0.135 0.019
MZ1 H17 H H 0.000 -8.121 0.372 -1.015
MZ1 O18 O OH1 0.000 -9.322 -0.964 0.020
MZ1 HO18 H H 0.000 -9.665 -1.097 0.914
MZ1 C19 C CH1 0.000 -9.078 1.355 0.654
MZ1 H19 H H 0.000 -8.349 2.173 0.735
MZ1 N20 N NH1 0.000 -10.203 1.785 -0.181
MZ1 HN20 H H 0.000 -10.663 1.122 -0.788
MZ1 C21 C C 0.000 -10.623 3.065 -0.140
MZ1 O22 O O 0.000 -10.070 3.861 0.589
MZ1 C22 C CH1 0.000 -11.780 3.507 -0.998
MZ1 H22 H H 0.000 -12.674 2.925 -0.736
MZ1 C23 C CH3 0.000 -11.437 3.278 -2.473
MZ1 H233 H H 0.000 -11.248 2.248 -2.637
MZ1 H232 H H 0.000 -12.249 3.588 -3.078
MZ1 H231 H H 0.000 -10.574 3.838 -2.727
MZ1 N24 N NH1 0.000 -12.040 4.931 -0.773
MZ1 HN24 H H 0.000 -11.299 5.534 -0.446
MZ1 C25 C C 0.000 -13.267 5.437 -1.004
MZ1 C27 C CH3 0.000 -13.536 6.900 -0.767
MZ1 H273 H H 0.000 -13.346 7.136 0.249
MZ1 H272 H H 0.000 -12.904 7.482 -1.387
MZ1 H271 H H 0.000 -14.548 7.116 -0.994
MZ1 O26 O O 0.000 -14.158 4.713 -1.398
MZ1 C32 C CH2 0.000 -9.590 0.988 2.049
MZ1 H321 H H 0.000 -8.768 0.583 2.643
MZ1 H322 H H 0.000 -10.378 0.237 1.961
MZ1 C38 C CR6 0.000 -10.140 2.220 2.722
MZ1 C33 C CR16 0.000 -9.311 3.014 3.493
MZ1 H33 H H 0.000 -8.268 2.749 3.615
MZ1 C34 C CR16 0.000 -9.814 4.145 4.108
MZ1 H34 H H 0.000 -9.163 4.770 4.706
MZ1 C35 C CR16 0.000 -11.147 4.478 3.958
MZ1 H35 H H 0.000 -11.542 5.363 4.442
MZ1 C36 C CR16 0.000 -11.977 3.681 3.191
MZ1 H36 H H 0.000 -13.022 3.942 3.074
MZ1 C37 C CR16 0.000 -11.473 2.552 2.573
MZ1 H37 H H 0.000 -12.122 1.928 1.971
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
MZ1 F2 n/a C2 START
MZ1 C2 F2 C3 .
MZ1 C7 C2 C6 .
MZ1 F1 C7 . .
MZ1 C6 C7 H6 .
MZ1 H6 C6 . .
MZ1 C3 C2 C4 .
MZ1 H3 C3 . .
MZ1 C4 C3 C5 .
MZ1 F3 C4 . .
MZ1 C5 C4 S8 .
MZ1 S8 C5 N11 .
MZ1 O9 S8 . .
MZ1 O10 S8 . .
MZ1 N11 S8 C16 .
MZ1 C12 N11 C15 .
MZ1 H121 C12 . .
MZ1 H122 C12 . .
MZ1 C15 C12 S1 .
MZ1 S1 C15 C13 .
MZ1 C13 S1 C14 .
MZ1 H13 C13 . .
MZ1 C14 C13 C18 .
MZ1 H14 C14 . .
MZ1 C18 C14 H18 .
MZ1 H18 C18 . .
MZ1 C16 N11 C17 .
MZ1 H161 C16 . .
MZ1 H162 C16 . .
MZ1 C17 C16 C19 .
MZ1 H17 C17 . .
MZ1 O18 C17 HO18 .
MZ1 HO18 O18 . .
MZ1 C19 C17 C32 .
MZ1 H19 C19 . .
MZ1 N20 C19 C21 .
MZ1 HN20 N20 . .
MZ1 C21 N20 C22 .
MZ1 O22 C21 . .
MZ1 C22 C21 N24 .
MZ1 H22 C22 . .
MZ1 C23 C22 H231 .
MZ1 H233 C23 . .
MZ1 H232 C23 . .
MZ1 H231 C23 . .
MZ1 N24 C22 C25 .
MZ1 HN24 N24 . .
MZ1 C25 N24 O26 .
MZ1 C27 C25 H271 .
MZ1 H273 C27 . .
MZ1 H272 C27 . .
MZ1 H271 C27 . .
MZ1 O26 C25 . .
MZ1 C32 C19 C38 .
MZ1 H321 C32 . .
MZ1 H322 C32 . .
MZ1 C38 C32 C33 .
MZ1 C33 C38 C34 .
MZ1 H33 C33 . .
MZ1 C34 C33 C35 .
MZ1 H34 C34 . .
MZ1 C35 C34 C36 .
MZ1 H35 C35 . .
MZ1 C36 C35 C37 .
MZ1 H36 C36 . .
MZ1 C37 C36 H37 .
MZ1 H37 C37 . END
MZ1 C38 C37 . ADD
MZ1 C5 C6 . ADD
MZ1 C15 C18 . 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
MZ1 O26 C25 double 1.220 0.020
MZ1 C27 C25 single 1.500 0.020
MZ1 C25 N24 single 1.330 0.020
MZ1 H271 C27 single 1.059 0.020
MZ1 H272 C27 single 1.059 0.020
MZ1 H273 C27 single 1.059 0.020
MZ1 N24 C22 single 1.450 0.020
MZ1 HN24 N24 single 1.010 0.020
MZ1 C23 C22 single 1.524 0.020
MZ1 C22 C21 single 1.500 0.020
MZ1 H22 C22 single 1.099 0.020
MZ1 H231 C23 single 1.059 0.020
MZ1 H232 C23 single 1.059 0.020
MZ1 H233 C23 single 1.059 0.020
MZ1 O22 C21 double 1.220 0.020
MZ1 C21 N20 single 1.330 0.020
MZ1 N20 C19 single 1.450 0.020
MZ1 HN20 N20 single 1.010 0.020
MZ1 C32 C19 single 1.524 0.020
MZ1 C19 C17 single 1.524 0.020
MZ1 H19 C19 single 1.099 0.020
MZ1 C38 C32 single 1.511 0.020
MZ1 H321 C32 single 1.092 0.020
MZ1 H322 C32 single 1.092 0.020
MZ1 C38 C37 double 1.390 0.020
MZ1 C33 C38 single 1.390 0.020
MZ1 C37 C36 single 1.390 0.020
MZ1 H37 C37 single 1.083 0.020
MZ1 C36 C35 double 1.390 0.020
MZ1 H36 C36 single 1.083 0.020
MZ1 C35 C34 single 1.390 0.020
MZ1 H35 C35 single 1.083 0.020
MZ1 C34 C33 double 1.390 0.020
MZ1 H34 C34 single 1.083 0.020
MZ1 H33 C33 single 1.083 0.020
MZ1 C17 C16 single 1.524 0.020
MZ1 O18 C17 single 1.432 0.020
MZ1 H17 C17 single 1.099 0.020
MZ1 HO18 O18 single 0.967 0.020
MZ1 C16 N11 single 1.455 0.020
MZ1 H161 C16 single 1.092 0.020
MZ1 H162 C16 single 1.092 0.020
MZ1 N11 S8 single 1.520 0.020
MZ1 C12 N11 single 1.455 0.020
MZ1 O9 S8 double 1.436 0.020
MZ1 O10 S8 double 1.436 0.020
MZ1 S8 C5 single 1.595 0.020
MZ1 C5 C6 double 1.390 0.020
MZ1 C5 C4 single 1.487 0.020
MZ1 C6 C7 single 1.390 0.020
MZ1 H6 C6 single 1.083 0.020
MZ1 F1 C7 single 1.345 0.020
MZ1 C7 C2 double 1.487 0.020
MZ1 F3 C4 single 1.345 0.020
MZ1 C4 C3 double 1.390 0.020
MZ1 C3 C2 single 1.390 0.020
MZ1 H3 C3 single 1.083 0.020
MZ1 C2 F2 single 1.345 0.020
MZ1 C15 C12 single 1.510 0.020
MZ1 H121 C12 single 1.092 0.020
MZ1 H122 C12 single 1.092 0.020
MZ1 S1 C15 single 1.745 0.020
MZ1 C15 C18 double 1.387 0.020
MZ1 C18 C14 single 1.380 0.020
MZ1 H18 C18 single 1.083 0.020
MZ1 C14 C13 double 1.380 0.020
MZ1 H14 C14 single 1.083 0.020
MZ1 C13 S1 single 1.745 0.020
MZ1 H13 C13 single 1.083 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
MZ1 F2 C2 C7 120.000 3.000
MZ1 F2 C2 C3 120.000 3.000
MZ1 C7 C2 C3 120.000 3.000
MZ1 C2 C7 F1 120.000 3.000
MZ1 C2 C7 C6 120.000 3.000
MZ1 F1 C7 C6 120.000 3.000
MZ1 C7 C6 H6 120.000 3.000
MZ1 C7 C6 C5 120.000 3.000
MZ1 H6 C6 C5 120.000 3.000
MZ1 C2 C3 H3 120.000 3.000
MZ1 C2 C3 C4 120.000 3.000
MZ1 H3 C3 C4 120.000 3.000
MZ1 C3 C4 F3 120.000 3.000
MZ1 C3 C4 C5 120.000 3.000
MZ1 F3 C4 C5 120.000 3.000
MZ1 C4 C5 S8 120.000 3.000
MZ1 C4 C5 C6 120.000 3.000
MZ1 S8 C5 C6 120.000 3.000
MZ1 C5 S8 O9 109.500 3.000
MZ1 C5 S8 O10 109.500 3.000
MZ1 C5 S8 N11 109.500 3.000
MZ1 O9 S8 O10 109.500 3.000
MZ1 O9 S8 N11 109.500 3.000
MZ1 O10 S8 N11 109.500 3.000
MZ1 S8 N11 C12 120.000 3.000
MZ1 S8 N11 C16 120.000 3.000
MZ1 C12 N11 C16 120.000 3.000
MZ1 N11 C12 H121 109.470 3.000
MZ1 N11 C12 H122 109.470 3.000
MZ1 N11 C12 C15 109.500 3.000
MZ1 H121 C12 H122 107.900 3.000
MZ1 H121 C12 C15 109.470 3.000
MZ1 H122 C12 C15 109.470 3.000
MZ1 C12 C15 S1 108.000 3.000
MZ1 C12 C15 C18 126.000 3.000
MZ1 S1 C15 C18 108.000 3.000
MZ1 C15 S1 C13 90.957 3.000
MZ1 S1 C13 H13 108.000 3.000
MZ1 S1 C13 C14 108.000 3.000
MZ1 H13 C13 C14 126.000 3.000
MZ1 C13 C14 H14 126.000 3.000
MZ1 C13 C14 C18 108.000 3.000
MZ1 H14 C14 C18 126.000 3.000
MZ1 C14 C18 H18 126.000 3.000
MZ1 C14 C18 C15 108.000 3.000
MZ1 H18 C18 C15 126.000 3.000
MZ1 N11 C16 H161 109.470 3.000
MZ1 N11 C16 H162 109.470 3.000
MZ1 N11 C16 C17 105.000 3.000
MZ1 H161 C16 H162 107.900 3.000
MZ1 H161 C16 C17 109.470 3.000
MZ1 H162 C16 C17 109.470 3.000
MZ1 C16 C17 H17 108.340 3.000
MZ1 C16 C17 O18 109.470 3.000
MZ1 C16 C17 C19 111.000 3.000
MZ1 H17 C17 O18 109.470 3.000
MZ1 H17 C17 C19 108.340 3.000
MZ1 O18 C17 C19 109.470 3.000
MZ1 C17 O18 HO18 109.470 3.000
MZ1 C17 C19 H19 108.340 3.000
MZ1 C17 C19 N20 110.000 3.000
MZ1 C17 C19 C32 111.000 3.000
MZ1 H19 C19 N20 108.550 3.000
MZ1 H19 C19 C32 108.340 3.000
MZ1 N20 C19 C32 110.000 3.000
MZ1 C19 N20 HN20 118.500 3.000
MZ1 C19 N20 C21 121.500 3.000
MZ1 HN20 N20 C21 120.000 3.000
MZ1 N20 C21 O22 123.000 3.000
MZ1 N20 C21 C22 116.500 3.000
MZ1 O22 C21 C22 120.500 3.000
MZ1 C21 C22 H22 108.810 3.000
MZ1 C21 C22 C23 109.470 3.000
MZ1 C21 C22 N24 111.600 3.000
MZ1 H22 C22 C23 108.340 3.000
MZ1 H22 C22 N24 108.550 3.000
MZ1 C23 C22 N24 110.000 3.000
MZ1 C22 C23 H233 109.470 3.000
MZ1 C22 C23 H232 109.470 3.000
MZ1 C22 C23 H231 109.470 3.000
MZ1 H233 C23 H232 109.470 3.000
MZ1 H233 C23 H231 109.470 3.000
MZ1 H232 C23 H231 109.470 3.000
MZ1 C22 N24 HN24 118.500 3.000
MZ1 C22 N24 C25 121.500 3.000
MZ1 HN24 N24 C25 120.000 3.000
MZ1 N24 C25 C27 116.500 3.000
MZ1 N24 C25 O26 123.000 3.000
MZ1 C27 C25 O26 123.000 3.000
MZ1 C25 C27 H273 109.470 3.000
MZ1 C25 C27 H272 109.470 3.000
MZ1 C25 C27 H271 109.470 3.000
MZ1 H273 C27 H272 109.470 3.000
MZ1 H273 C27 H271 109.470 3.000
MZ1 H272 C27 H271 109.470 3.000
MZ1 C19 C32 H321 109.470 3.000
MZ1 C19 C32 H322 109.470 3.000
MZ1 C19 C32 C38 109.470 3.000
MZ1 H321 C32 H322 107.900 3.000
MZ1 H321 C32 C38 109.470 3.000
MZ1 H322 C32 C38 109.470 3.000
MZ1 C32 C38 C33 120.000 3.000
MZ1 C32 C38 C37 120.000 3.000
MZ1 C33 C38 C37 120.000 3.000
MZ1 C38 C33 H33 120.000 3.000
MZ1 C38 C33 C34 120.000 3.000
MZ1 H33 C33 C34 120.000 3.000
MZ1 C33 C34 H34 120.000 3.000
MZ1 C33 C34 C35 120.000 3.000
MZ1 H34 C34 C35 120.000 3.000
MZ1 C34 C35 H35 120.000 3.000
MZ1 C34 C35 C36 120.000 3.000
MZ1 H35 C35 C36 120.000 3.000
MZ1 C35 C36 H36 120.000 3.000
MZ1 C35 C36 C37 120.000 3.000
MZ1 H36 C36 C37 120.000 3.000
MZ1 C36 C37 H37 120.000 3.000
MZ1 C36 C37 C38 120.000 3.000
MZ1 H37 C37 C38 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
MZ1 CONST_1 F2 C2 C7 C6 180.000 0.000 0
MZ1 CONST_2 C2 C7 C6 C5 0.000 0.000 0
MZ1 CONST_3 F2 C2 C3 C4 180.000 0.000 0
MZ1 CONST_4 C2 C3 C4 C5 0.000 0.000 0
MZ1 CONST_5 C3 C4 C5 S8 180.000 0.000 0
MZ1 CONST_6 C4 C5 C6 C7 0.000 0.000 0
MZ1 var_1 C4 C5 S8 N11 -65.350 20.000 1
MZ1 var_2 C5 S8 N11 C16 97.285 20.000 1
MZ1 var_3 S8 N11 C12 C15 -97.575 20.000 1
MZ1 var_4 N11 C12 C15 S1 -97.825 20.000 2
MZ1 CONST_7 C12 C15 C18 C14 180.000 0.000 0
MZ1 CONST_8 C12 C15 S1 C13 180.000 0.000 0
MZ1 CONST_9 C15 S1 C13 C14 0.000 0.000 0
MZ1 CONST_10 S1 C13 C14 C18 0.000 0.000 0
MZ1 CONST_11 C13 C14 C18 C15 0.000 0.000 0
MZ1 var_5 S8 N11 C16 C17 69.851 20.000 1
MZ1 var_6 N11 C16 C17 C19 -173.364 20.000 3
MZ1 var_7 C16 C17 O18 HO18 67.457 20.000 1
MZ1 var_8 C16 C17 C19 C32 -65.002 20.000 3
MZ1 var_9 C17 C19 N20 C21 -154.999 20.000 3
MZ1 CONST_12 C19 N20 C21 C22 180.000 0.000 0
MZ1 var_10 N20 C21 C22 N24 -179.972 20.000 3
MZ1 var_11 C21 C22 C23 H231 -60.000 20.000 3
MZ1 var_12 C21 C22 N24 C25 -154.998 20.000 3
MZ1 CONST_13 C22 N24 C25 O26 0.000 0.000 0
MZ1 var_13 N24 C25 C27 H271 -179.708 20.000 1
MZ1 var_14 C17 C19 C32 C38 174.982 20.000 3
MZ1 var_15 C19 C32 C38 C33 -90.227 20.000 2
MZ1 CONST_14 C32 C38 C37 C36 180.000 0.000 0
MZ1 CONST_15 C32 C38 C33 C34 180.000 0.000 0
MZ1 CONST_16 C38 C33 C34 C35 0.000 0.000 0
MZ1 CONST_17 C33 C34 C35 C36 0.000 0.000 0
MZ1 CONST_18 C34 C35 C36 C37 0.000 0.000 0
MZ1 CONST_19 C35 C36 C37 C38 0.000 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
MZ1 chir_01 C22 N24 C23 C21 negativ
MZ1 chir_02 C19 N20 C32 C17 negativ
MZ1 chir_03 C17 C19 O18 C16 positiv
MZ1 chir_04 S8 N11 O9 O10 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
MZ1 plan-1 C25 0.020
MZ1 plan-1 O26 0.020
MZ1 plan-1 C27 0.020
MZ1 plan-1 N24 0.020
MZ1 plan-1 HN24 0.020
MZ1 plan-2 N24 0.020
MZ1 plan-2 C25 0.020
MZ1 plan-2 C22 0.020
MZ1 plan-2 HN24 0.020
MZ1 plan-3 C21 0.020
MZ1 plan-3 C22 0.020
MZ1 plan-3 O22 0.020
MZ1 plan-3 N20 0.020
MZ1 plan-3 HN20 0.020
MZ1 plan-4 N20 0.020
MZ1 plan-4 C21 0.020
MZ1 plan-4 C19 0.020
MZ1 plan-4 HN20 0.020
MZ1 plan-5 C38 0.020
MZ1 plan-5 C32 0.020
MZ1 plan-5 C37 0.020
MZ1 plan-5 C33 0.020
MZ1 plan-5 C36 0.020
MZ1 plan-5 C35 0.020
MZ1 plan-5 C34 0.020
MZ1 plan-5 H37 0.020
MZ1 plan-5 H36 0.020
MZ1 plan-5 H35 0.020
MZ1 plan-5 H34 0.020
MZ1 plan-5 H33 0.020
MZ1 plan-6 N11 0.020
MZ1 plan-6 C16 0.020
MZ1 plan-6 S8 0.020
MZ1 plan-6 C12 0.020
MZ1 plan-7 C5 0.020
MZ1 plan-7 S8 0.020
MZ1 plan-7 C6 0.020
MZ1 plan-7 C4 0.020
MZ1 plan-7 C7 0.020
MZ1 plan-7 C3 0.020
MZ1 plan-7 C2 0.020
MZ1 plan-7 H6 0.020
MZ1 plan-7 F1 0.020
MZ1 plan-7 F3 0.020
MZ1 plan-7 H3 0.020
MZ1 plan-7 F2 0.020
MZ1 plan-8 C15 0.020
MZ1 plan-8 C12 0.020
MZ1 plan-8 C18 0.020
MZ1 plan-8 S1 0.020
MZ1 plan-8 C14 0.020
MZ1 plan-8 C13 0.020
MZ1 plan-8 H18 0.020
MZ1 plan-8 H14 0.020
MZ1 plan-8 H13 0.020
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