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
|
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
PI0 PI0 '(2S)-N-[(4-carbamimidoylphenyl)methy' non-polymer 74 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PI0
#
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
PI0 O4 O OS 0.000 0.000 0.000 0.000
PI0 S1 S ST 0.000 -1.127 0.288 0.817
PI0 O3 O OS 0.000 -1.633 1.612 0.927
PI0 C9 C CH2 0.000 -0.931 -0.457 2.459
PI0 H9 H H 0.000 -0.627 -1.500 2.351
PI0 H9A H H 0.000 -1.881 -0.409 2.995
PI0 C8 C CR6 0.000 0.122 0.297 3.230
PI0 C13 C CR16 0.000 1.447 -0.089 3.151
PI0 H13 H H 0.000 1.729 -0.933 2.534
PI0 C11 C CR16 0.000 2.412 0.603 3.858
PI0 H11 H H 0.000 3.450 0.301 3.796
PI0 C10 C CR16 0.000 2.052 1.682 4.645
PI0 H10 H H 0.000 2.808 2.224 5.199
PI0 C12 C CR16 0.000 0.727 2.067 4.725
PI0 H12 H H 0.000 0.445 2.911 5.341
PI0 C7 C CR16 0.000 -0.238 1.375 4.017
PI0 H7 H H 0.000 -1.276 1.678 4.080
PI0 N4 N NH1 0.000 -2.364 -0.565 0.122
PI0 HN4 H H 0.000 -2.191 -1.129 -0.699
PI0 C5 C CH1 0.000 -3.711 -0.503 0.696
PI0 H5 H H 0.000 -3.818 0.423 1.278
PI0 C1 C CH1 0.000 -3.929 -1.710 1.613
PI0 H1 H H 0.000 -3.203 -1.680 2.438
PI0 C3 C CH3 0.000 -3.738 -3.000 0.811
PI0 H3B H H 0.000 -2.727 -3.081 0.505
PI0 H3A H H 0.000 -3.990 -3.833 1.415
PI0 H3 H H 0.000 -4.363 -2.982 -0.044
PI0 C4 C CH2 0.000 -5.349 -1.669 2.180
PI0 H4 H H 0.000 -5.552 -2.597 2.719
PI0 H4A H H 0.000 -6.064 -1.561 1.362
PI0 C6 C CH3 0.000 -5.482 -0.482 3.137
PI0 H6B H H 0.000 -5.202 0.411 2.638
PI0 H6A H H 0.000 -6.486 -0.399 3.466
PI0 H6 H H 0.000 -4.849 -0.627 3.975
PI0 C15 C C 0.000 -4.732 -0.522 -0.411
PI0 O1 O O 0.000 -4.454 -1.015 -1.484
PI0 N17 N NH1 0.000 -5.954 0.008 -0.210
PI0 HN17 H H 0.000 -6.164 0.477 0.660
PI0 C18 C CH1 0.000 -6.978 -0.094 -1.253
PI0 H18 H H 0.000 -6.503 -0.026 -2.241
PI0 C19 C CH2 0.000 -7.702 -1.436 -1.126
PI0 H19 H H 0.000 -8.524 -1.475 -1.843
PI0 H19A H H 0.000 -8.098 -1.540 -0.114
PI0 C20 C CH2 0.000 -6.718 -2.573 -1.411
PI0 H20 H H 0.000 -5.897 -2.533 -0.692
PI0 H20A H H 0.000 -6.322 -2.467 -2.422
PI0 C2 C C 0.000 -7.432 -3.896 -1.286
PI0 N3 N NH2 0.000 -6.760 -5.045 -1.494
PI0 HN3A H H 0.000 -7.234 -5.937 -1.412
PI0 HN3 H H 0.000 -5.776 -5.026 -1.735
PI0 O2 O O 0.000 -8.609 -3.925 -0.999
PI0 C28 C C 0.000 -7.970 1.028 -1.094
PI0 O30 O O 0.000 -7.836 1.835 -0.198
PI0 N31 N NH1 0.000 -9.009 1.137 -1.947
PI0 HN31 H H 0.000 -9.121 0.465 -2.693
PI0 C32 C CH2 0.000 -9.973 2.228 -1.793
PI0 H32 H H 0.000 -9.456 3.185 -1.882
PI0 H32A H H 0.000 -10.445 2.160 -0.810
PI0 C25 C CR6 0.000 -11.027 2.123 -2.866
PI0 C16 C CR16 0.000 -12.173 1.384 -2.634
PI0 H16 H H 0.000 -12.310 0.883 -1.684
PI0 C24 C CR16 0.000 -10.843 2.764 -4.077
PI0 H24 H H 0.000 -9.943 3.341 -4.253
PI0 C23 C CR16 0.000 -11.805 2.672 -5.062
PI0 H23 H H 0.000 -11.661 3.175 -6.010
PI0 C22 C CR6 0.000 -12.963 1.929 -4.835
PI0 C17 C CR16 0.000 -13.142 1.284 -3.612
PI0 H17 H H 0.000 -14.039 0.706 -3.429
PI0 C26 C C 0.000 -13.998 1.825 -5.889
PI0 N2 N NH2 0.000 -13.818 2.463 -7.097
PI0 HN2A H H 0.000 -14.522 2.400 -7.831
PI0 HN2 H H 0.000 -12.978 3.010 -7.279
PI0 N1 N N 0.000 -15.078 1.130 -5.675
PI0 HN1 H H 0.000 -15.758 1.055 -6.350
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
PI0 O4 n/a S1 START
PI0 S1 O4 N4 .
PI0 O3 S1 . .
PI0 C9 S1 C8 .
PI0 H9 C9 . .
PI0 H9A C9 . .
PI0 C8 C9 C13 .
PI0 C13 C8 C11 .
PI0 H13 C13 . .
PI0 C11 C13 C10 .
PI0 H11 C11 . .
PI0 C10 C11 C12 .
PI0 H10 C10 . .
PI0 C12 C10 C7 .
PI0 H12 C12 . .
PI0 C7 C12 H7 .
PI0 H7 C7 . .
PI0 N4 S1 C5 .
PI0 HN4 N4 . .
PI0 C5 N4 C15 .
PI0 H5 C5 . .
PI0 C1 C5 C4 .
PI0 H1 C1 . .
PI0 C3 C1 H3 .
PI0 H3B C3 . .
PI0 H3A C3 . .
PI0 H3 C3 . .
PI0 C4 C1 C6 .
PI0 H4 C4 . .
PI0 H4A C4 . .
PI0 C6 C4 H6 .
PI0 H6B C6 . .
PI0 H6A C6 . .
PI0 H6 C6 . .
PI0 C15 C5 N17 .
PI0 O1 C15 . .
PI0 N17 C15 C18 .
PI0 HN17 N17 . .
PI0 C18 N17 C28 .
PI0 H18 C18 . .
PI0 C19 C18 C20 .
PI0 H19 C19 . .
PI0 H19A C19 . .
PI0 C20 C19 C2 .
PI0 H20 C20 . .
PI0 H20A C20 . .
PI0 C2 C20 O2 .
PI0 N3 C2 HN3 .
PI0 HN3A N3 . .
PI0 HN3 N3 . .
PI0 O2 C2 . .
PI0 C28 C18 N31 .
PI0 O30 C28 . .
PI0 N31 C28 C32 .
PI0 HN31 N31 . .
PI0 C32 N31 C25 .
PI0 H32 C32 . .
PI0 H32A C32 . .
PI0 C25 C32 C24 .
PI0 C16 C25 H16 .
PI0 H16 C16 . .
PI0 C24 C25 C23 .
PI0 H24 C24 . .
PI0 C23 C24 C22 .
PI0 H23 C23 . .
PI0 C22 C23 C26 .
PI0 C17 C22 H17 .
PI0 H17 C17 . .
PI0 C26 C22 N1 .
PI0 N2 C26 HN2 .
PI0 HN2A N2 . .
PI0 HN2 N2 . .
PI0 N1 C26 HN1 .
PI0 HN1 N1 . END
PI0 C7 C8 . ADD
PI0 C16 C17 . 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
PI0 C4 C1 single 1.524 0.020
PI0 C1 C5 single 1.524 0.020
PI0 C3 C1 single 1.524 0.020
PI0 C2 C20 single 1.510 0.020
PI0 O2 C2 double 1.220 0.020
PI0 N3 C2 single 1.332 0.020
PI0 O3 S1 double 1.436 0.020
PI0 C6 C4 single 1.513 0.020
PI0 C7 C8 double 1.390 0.020
PI0 C7 C12 single 1.390 0.020
PI0 C9 S1 single 1.662 0.020
PI0 C8 C9 single 1.511 0.020
PI0 C12 C10 double 1.390 0.020
PI0 C10 C11 single 1.390 0.020
PI0 O1 C15 double 1.220 0.020
PI0 N17 C15 single 1.330 0.020
PI0 C15 C5 single 1.500 0.020
PI0 C16 C17 double 1.390 0.020
PI0 C16 C25 single 1.390 0.020
PI0 C17 C22 single 1.390 0.020
PI0 C19 C18 single 1.524 0.020
PI0 C28 C18 single 1.500 0.020
PI0 C18 N17 single 1.450 0.020
PI0 C20 C19 single 1.524 0.020
PI0 C23 C24 single 1.390 0.020
PI0 C22 C23 double 1.390 0.020
PI0 C24 C25 double 1.390 0.020
PI0 C26 C22 single 1.500 0.020
PI0 N1 C26 double 1.260 0.020
PI0 N2 C26 single 1.332 0.020
PI0 O30 C28 double 1.220 0.020
PI0 N31 C28 single 1.330 0.020
PI0 C32 N31 single 1.450 0.020
PI0 C25 C32 single 1.511 0.020
PI0 C5 N4 single 1.450 0.020
PI0 N4 S1 single 1.600 0.020
PI0 S1 O4 double 1.436 0.020
PI0 C13 C8 single 1.390 0.020
PI0 C11 C13 double 1.390 0.020
PI0 H1 C1 single 1.099 0.020
PI0 H4 C4 single 1.092 0.020
PI0 H4A C4 single 1.092 0.020
PI0 H6 C6 single 1.059 0.020
PI0 H6A C6 single 1.059 0.020
PI0 H6B C6 single 1.059 0.020
PI0 H7 C7 single 1.083 0.020
PI0 H9 C9 single 1.092 0.020
PI0 H9A C9 single 1.092 0.020
PI0 H10 C10 single 1.083 0.020
PI0 H16 C16 single 1.083 0.020
PI0 H17 C17 single 1.083 0.020
PI0 H18 C18 single 1.099 0.020
PI0 H19 C19 single 1.092 0.020
PI0 H19A C19 single 1.092 0.020
PI0 H20 C20 single 1.092 0.020
PI0 H20A C20 single 1.092 0.020
PI0 H23 C23 single 1.083 0.020
PI0 H24 C24 single 1.083 0.020
PI0 H32 C32 single 1.092 0.020
PI0 H32A C32 single 1.092 0.020
PI0 HN17 N17 single 1.010 0.020
PI0 HN31 N31 single 1.010 0.020
PI0 HN1 N1 single 0.954 0.020
PI0 HN3 N3 single 1.010 0.020
PI0 HN3A N3 single 1.010 0.020
PI0 HN4 N4 single 1.010 0.020
PI0 H5 C5 single 1.099 0.020
PI0 H3 C3 single 1.059 0.020
PI0 H3A C3 single 1.059 0.020
PI0 H3B C3 single 1.059 0.020
PI0 H12 C12 single 1.083 0.020
PI0 H11 C11 single 1.083 0.020
PI0 H13 C13 single 1.083 0.020
PI0 HN2 N2 single 1.010 0.020
PI0 HN2A N2 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
PI0 O4 S1 O3 109.500 3.000
PI0 O4 S1 C9 109.500 3.000
PI0 O4 S1 N4 109.500 3.000
PI0 O3 S1 C9 109.500 3.000
PI0 O3 S1 N4 109.500 3.000
PI0 C9 S1 N4 109.500 3.000
PI0 S1 C9 H9 109.500 3.000
PI0 S1 C9 H9A 109.500 3.000
PI0 S1 C9 C8 109.500 3.000
PI0 H9 C9 H9A 107.900 3.000
PI0 H9 C9 C8 109.470 3.000
PI0 H9A C9 C8 109.470 3.000
PI0 C9 C8 C13 120.000 3.000
PI0 C9 C8 C7 120.000 3.000
PI0 C13 C8 C7 120.000 3.000
PI0 C8 C13 H13 120.000 3.000
PI0 C8 C13 C11 120.000 3.000
PI0 H13 C13 C11 120.000 3.000
PI0 C13 C11 H11 120.000 3.000
PI0 C13 C11 C10 120.000 3.000
PI0 H11 C11 C10 120.000 3.000
PI0 C11 C10 H10 120.000 3.000
PI0 C11 C10 C12 120.000 3.000
PI0 H10 C10 C12 120.000 3.000
PI0 C10 C12 H12 120.000 3.000
PI0 C10 C12 C7 120.000 3.000
PI0 H12 C12 C7 120.000 3.000
PI0 C12 C7 H7 120.000 3.000
PI0 C12 C7 C8 120.000 3.000
PI0 H7 C7 C8 120.000 3.000
PI0 S1 N4 HN4 120.000 3.000
PI0 S1 N4 C5 120.000 3.000
PI0 HN4 N4 C5 118.500 3.000
PI0 N4 C5 H5 108.550 3.000
PI0 N4 C5 C1 110.000 3.000
PI0 N4 C5 C15 111.600 3.000
PI0 H5 C5 C1 108.340 3.000
PI0 H5 C5 C15 108.810 3.000
PI0 C1 C5 C15 109.470 3.000
PI0 C5 C1 H1 108.340 3.000
PI0 C5 C1 C3 111.000 3.000
PI0 C5 C1 C4 111.000 3.000
PI0 H1 C1 C3 108.340 3.000
PI0 H1 C1 C4 108.340 3.000
PI0 C3 C1 C4 111.000 3.000
PI0 C1 C3 H3B 109.470 3.000
PI0 C1 C3 H3A 109.470 3.000
PI0 C1 C3 H3 109.470 3.000
PI0 H3B C3 H3A 109.470 3.000
PI0 H3B C3 H3 109.470 3.000
PI0 H3A C3 H3 109.470 3.000
PI0 C1 C4 H4 109.470 3.000
PI0 C1 C4 H4A 109.470 3.000
PI0 C1 C4 C6 111.000 3.000
PI0 H4 C4 H4A 107.900 3.000
PI0 H4 C4 C6 109.470 3.000
PI0 H4A C4 C6 109.470 3.000
PI0 C4 C6 H6B 109.470 3.000
PI0 C4 C6 H6A 109.470 3.000
PI0 C4 C6 H6 109.470 3.000
PI0 H6B C6 H6A 109.470 3.000
PI0 H6B C6 H6 109.470 3.000
PI0 H6A C6 H6 109.470 3.000
PI0 C5 C15 O1 120.500 3.000
PI0 C5 C15 N17 116.500 3.000
PI0 O1 C15 N17 123.000 3.000
PI0 C15 N17 HN17 120.000 3.000
PI0 C15 N17 C18 121.500 3.000
PI0 HN17 N17 C18 118.500 3.000
PI0 N17 C18 H18 108.550 3.000
PI0 N17 C18 C19 110.000 3.000
PI0 N17 C18 C28 111.600 3.000
PI0 H18 C18 C19 108.340 3.000
PI0 H18 C18 C28 108.810 3.000
PI0 C19 C18 C28 109.470 3.000
PI0 C18 C19 H19 109.470 3.000
PI0 C18 C19 H19A 109.470 3.000
PI0 C18 C19 C20 111.000 3.000
PI0 H19 C19 H19A 107.900 3.000
PI0 H19 C19 C20 109.470 3.000
PI0 H19A C19 C20 109.470 3.000
PI0 C19 C20 H20 109.470 3.000
PI0 C19 C20 H20A 109.470 3.000
PI0 C19 C20 C2 109.470 3.000
PI0 H20 C20 H20A 107.900 3.000
PI0 H20 C20 C2 109.470 3.000
PI0 H20A C20 C2 109.470 3.000
PI0 C20 C2 N3 116.500 3.000
PI0 C20 C2 O2 120.500 3.000
PI0 N3 C2 O2 123.000 3.000
PI0 C2 N3 HN3A 120.000 3.000
PI0 C2 N3 HN3 120.000 3.000
PI0 HN3A N3 HN3 120.000 3.000
PI0 C18 C28 O30 120.500 3.000
PI0 C18 C28 N31 116.500 3.000
PI0 O30 C28 N31 123.000 3.000
PI0 C28 N31 HN31 120.000 3.000
PI0 C28 N31 C32 121.500 3.000
PI0 HN31 N31 C32 118.500 3.000
PI0 N31 C32 H32 109.470 3.000
PI0 N31 C32 H32A 109.470 3.000
PI0 N31 C32 C25 109.500 3.000
PI0 H32 C32 H32A 107.900 3.000
PI0 H32 C32 C25 109.470 3.000
PI0 H32A C32 C25 109.470 3.000
PI0 C32 C25 C16 120.000 3.000
PI0 C32 C25 C24 120.000 3.000
PI0 C16 C25 C24 120.000 3.000
PI0 C25 C16 H16 120.000 3.000
PI0 C25 C16 C17 120.000 3.000
PI0 H16 C16 C17 120.000 3.000
PI0 C25 C24 H24 120.000 3.000
PI0 C25 C24 C23 120.000 3.000
PI0 H24 C24 C23 120.000 3.000
PI0 C24 C23 H23 120.000 3.000
PI0 C24 C23 C22 120.000 3.000
PI0 H23 C23 C22 120.000 3.000
PI0 C23 C22 C17 120.000 3.000
PI0 C23 C22 C26 120.000 3.000
PI0 C17 C22 C26 120.000 3.000
PI0 C22 C17 H17 120.000 3.000
PI0 C22 C17 C16 120.000 3.000
PI0 H17 C17 C16 120.000 3.000
PI0 C22 C26 N2 120.000 3.000
PI0 C22 C26 N1 120.000 3.000
PI0 N2 C26 N1 120.000 3.000
PI0 C26 N2 HN2A 120.000 3.000
PI0 C26 N2 HN2 120.000 3.000
PI0 HN2A N2 HN2 120.000 3.000
PI0 C26 N1 HN1 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
PI0 var_1 O4 S1 C9 C8 71.779 20.000 1
PI0 var_2 S1 C9 C8 C13 -89.938 20.000 2
PI0 CONST_1 C9 C8 C13 C11 180.000 0.000 0
PI0 CONST_2 C8 C13 C11 C10 0.000 0.000 0
PI0 CONST_3 C13 C11 C10 C12 0.000 0.000 0
PI0 CONST_4 C11 C10 C12 C7 0.000 0.000 0
PI0 CONST_5 C10 C12 C7 C8 0.000 0.000 0
PI0 CONST_6 C12 C7 C8 C9 180.000 0.000 0
PI0 var_3 O4 S1 N4 C5 -179.547 20.000 1
PI0 var_4 S1 N4 C5 C15 143.294 20.000 3
PI0 var_5 N4 C5 C1 C4 -178.281 20.000 3
PI0 var_6 C5 C1 C3 H3 -53.907 20.000 3
PI0 var_7 C5 C1 C4 C6 -67.797 20.000 3
PI0 var_8 C1 C4 C6 H6 -64.929 20.000 3
PI0 var_9 N4 C5 C15 N17 -155.314 20.000 3
PI0 CONST_7 C5 C15 N17 C18 180.000 0.000 0
PI0 var_10 C15 N17 C18 C28 -154.975 20.000 3
PI0 var_11 N17 C18 C19 C20 -65.023 20.000 3
PI0 var_12 C18 C19 C20 C2 -179.981 20.000 3
PI0 var_13 C19 C20 C2 O2 0.042 20.000 3
PI0 CONST_8 C20 C2 N3 HN3 0.000 0.000 0
PI0 var_14 N17 C18 C28 N31 -179.991 20.000 3
PI0 CONST_9 C18 C28 N31 C32 180.000 0.000 0
PI0 var_15 C28 N31 C32 C25 179.962 20.000 3
PI0 var_16 N31 C32 C25 C24 -89.987 20.000 2
PI0 CONST_10 C32 C25 C16 C17 180.000 0.000 0
PI0 CONST_11 C25 C16 C17 C22 0.000 0.000 0
PI0 CONST_12 C32 C25 C24 C23 180.000 0.000 0
PI0 CONST_13 C25 C24 C23 C22 0.000 0.000 0
PI0 CONST_14 C24 C23 C22 C26 180.000 0.000 0
PI0 CONST_15 C23 C22 C17 C16 0.000 0.000 0
PI0 var_17 C23 C22 C26 N1 179.975 20.000 1
PI0 CONST_16 C22 C26 N2 HN2 0.000 0.000 0
PI0 CONST_17 C22 C26 N1 HN1 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
PI0 chir_01 C1 C4 C5 C3 positiv
PI0 chir_02 C18 C19 C28 N17 negativ
PI0 chir_03 C5 C1 C15 N4 positiv
PI0 chir_04 S1 O3 C9 N4 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
PI0 plan-1 C2 0.020
PI0 plan-1 C20 0.020
PI0 plan-1 O2 0.020
PI0 plan-1 N3 0.020
PI0 plan-1 HN3A 0.020
PI0 plan-1 HN3 0.020
PI0 plan-2 C7 0.020
PI0 plan-2 C8 0.020
PI0 plan-2 C12 0.020
PI0 plan-2 H7 0.020
PI0 plan-2 C10 0.020
PI0 plan-2 C11 0.020
PI0 plan-2 C13 0.020
PI0 plan-2 H10 0.020
PI0 plan-2 C9 0.020
PI0 plan-2 H12 0.020
PI0 plan-2 H11 0.020
PI0 plan-2 H13 0.020
PI0 plan-3 C15 0.020
PI0 plan-3 O1 0.020
PI0 plan-3 N17 0.020
PI0 plan-3 C5 0.020
PI0 plan-3 HN17 0.020
PI0 plan-4 C16 0.020
PI0 plan-4 C17 0.020
PI0 plan-4 C25 0.020
PI0 plan-4 H16 0.020
PI0 plan-4 C23 0.020
PI0 plan-4 C24 0.020
PI0 plan-4 C22 0.020
PI0 plan-4 H17 0.020
PI0 plan-4 H23 0.020
PI0 plan-4 H24 0.020
PI0 plan-4 C26 0.020
PI0 plan-4 C32 0.020
PI0 plan-5 C26 0.020
PI0 plan-5 C22 0.020
PI0 plan-5 N1 0.020
PI0 plan-5 N2 0.020
PI0 plan-5 HN1 0.020
PI0 plan-5 HN2A 0.020
PI0 plan-5 HN2 0.020
PI0 plan-6 C28 0.020
PI0 plan-6 C18 0.020
PI0 plan-6 O30 0.020
PI0 plan-6 N31 0.020
PI0 plan-6 HN31 0.020
PI0 plan-7 N17 0.020
PI0 plan-7 C15 0.020
PI0 plan-7 C18 0.020
PI0 plan-7 HN17 0.020
PI0 plan-8 N31 0.020
PI0 plan-8 C28 0.020
PI0 plan-8 C32 0.020
PI0 plan-8 HN31 0.020
PI0 plan-9 N3 0.020
PI0 plan-9 C2 0.020
PI0 plan-9 HN3 0.020
PI0 plan-9 HN3A 0.020
PI0 plan-10 N4 0.020
PI0 plan-10 C5 0.020
PI0 plan-10 S1 0.020
PI0 plan-10 HN4 0.020
PI0 plan-11 N2 0.020
PI0 plan-11 C26 0.020
PI0 plan-11 HN2 0.020
PI0 plan-11 HN2A 0.020
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