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
|
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
DFJ DFJ 'N-({4-[DIFLUORO(PHOSPHONO)METHYL]PHE' non-polymer 75 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFJ
#
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
DFJ O69 O O 0.000 0.000 0.000 0.000
DFJ P68 P P 0.000 -0.808 1.239 -0.050
DFJ O70 O OH1 0.000 -0.940 1.732 -1.577
DFJ H70 H H 0.000 -1.441 2.533 -1.784
DFJ O71 O OH1 0.000 -0.089 2.383 0.823
DFJ H71 H H 0.000 0.803 2.677 0.595
DFJ C65 C CT 0.000 -2.468 0.909 0.627
DFJ F66 F F 0.000 -2.351 0.438 1.940
DFJ F67 F F 0.000 -3.109 -0.054 -0.158
DFJ C58 C CR6 0.000 -3.275 2.181 0.620
DFJ C57 C CR16 0.000 -4.107 2.467 -0.447
DFJ H57 H H 0.000 -4.178 1.776 -1.278
DFJ C56 C CR16 0.000 -4.847 3.634 -0.453
DFJ H56 H H 0.000 -5.498 3.858 -1.289
DFJ C59 C CR16 0.000 -3.185 3.063 1.681
DFJ H59 H H 0.000 -2.536 2.838 2.519
DFJ C60 C CR16 0.000 -3.923 4.232 1.672
DFJ H60 H H 0.000 -3.846 4.926 2.500
DFJ C37 C CR6 0.000 -4.758 4.515 0.608
DFJ C35 C CH2 0.000 -5.565 5.787 0.602
DFJ H351 H H 0.000 -5.715 6.117 -0.429
DFJ H352 H H 0.000 -5.030 6.560 1.156
DFJ C32 C CH1 0.000 -6.923 5.532 1.260
DFJ H32 H H 0.000 -6.770 5.116 2.265
DFJ C33 C C 0.000 -7.682 6.830 1.364
DFJ N40 N NH2 0.000 -7.166 7.858 2.068
DFJ H402 H H 0.000 -6.269 7.763 2.528
DFJ H401 H H 0.000 -7.673 8.732 2.141
DFJ O34 O O 0.000 -8.756 6.950 0.815
DFJ N31 N NH1 0.000 -7.689 4.583 0.449
DFJ H31 H H 0.000 -7.499 4.494 -0.539
DFJ C27 C C 0.000 -8.647 3.827 1.021
DFJ O30 O O 0.000 -8.875 3.933 2.207
DFJ C26 C CH1 0.000 -9.435 2.850 0.187
DFJ H26 H H 0.000 -8.751 2.116 -0.261
DFJ C7 C CH2 0.000 -10.172 3.605 -0.921
DFJ H7C1 H H 0.000 -9.456 4.194 -1.498
DFJ H7C2 H H 0.000 -10.914 4.270 -0.476
DFJ C43 C CR6 0.000 -10.859 2.617 -1.829
DFJ C50 C CR16 0.000 -10.198 2.117 -2.935
DFJ H50 H H 0.000 -9.186 2.438 -3.151
DFJ C49 C CR16 0.000 -10.827 1.208 -3.764
DFJ H49 H H 0.000 -10.306 0.811 -4.626
DFJ C48 C CR16 0.000 -12.122 0.806 -3.494
DFJ H48 H H 0.000 -12.617 0.097 -4.146
DFJ C47 C CR16 0.000 -12.786 1.311 -2.390
DFJ H47 H H 0.000 -13.800 0.996 -2.177
DFJ C46 C CR16 0.000 -12.154 2.216 -1.559
DFJ H46 H H 0.000 -12.674 2.612 -0.695
DFJ N25 N NH1 0.000 -10.407 2.156 1.035
DFJ H25 H H 0.000 -10.739 2.592 1.884
DFJ C21 C C 0.000 -10.859 0.936 0.684
DFJ O24 O O 0.000 -10.460 0.413 -0.336
DFJ C20 C CH2 0.000 -11.858 0.222 1.556
DFJ H201 H H 0.000 -12.764 0.826 1.640
DFJ H202 H H 0.000 -11.431 0.070 2.549
DFJ C5 C CR6 0.000 -12.197 -1.112 0.944
DFJ C6 C CR16 0.000 -11.457 -2.232 1.274
DFJ H6 H H 0.000 -10.634 -2.151 1.973
DFJ C1 C CR16 0.000 -11.768 -3.457 0.711
DFJ H1 H H 0.000 -11.187 -4.334 0.969
DFJ C4 C CR16 0.000 -13.252 -1.218 0.056
DFJ H4 H H 0.000 -13.836 -0.342 -0.196
DFJ C3 C CR16 0.000 -13.560 -2.442 -0.509
DFJ H3 H H 0.000 -14.382 -2.523 -1.210
DFJ C2 C CR6 0.000 -12.819 -3.561 -0.180
DFJ C11 C CT 0.000 -13.158 -4.895 -0.793
DFJ F13 F F 0.000 -13.753 -4.697 -2.043
DFJ F14 F F 0.000 -11.988 -5.647 -0.947
DFJ P12 P P 0.000 -14.315 -5.788 0.296
DFJ O17 O O 0.000 -14.619 -7.114 -0.289
DFJ O16 O OH1 0.000 -15.677 -4.941 0.441
DFJ H16 H H 0.000 -15.666 -4.080 0.881
DFJ O15 O OH1 0.000 -13.646 -5.982 1.747
DFJ H15 H H 0.000 -14.132 -6.440 2.447
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
DFJ O69 n/a P68 START
DFJ P68 O69 C65 .
DFJ O70 P68 H70 .
DFJ H70 O70 . .
DFJ O71 P68 H71 .
DFJ H71 O71 . .
DFJ C65 P68 C58 .
DFJ F66 C65 . .
DFJ F67 C65 . .
DFJ C58 C65 C59 .
DFJ C57 C58 C56 .
DFJ H57 C57 . .
DFJ C56 C57 H56 .
DFJ H56 C56 . .
DFJ C59 C58 C60 .
DFJ H59 C59 . .
DFJ C60 C59 C37 .
DFJ H60 C60 . .
DFJ C37 C60 C35 .
DFJ C35 C37 C32 .
DFJ H351 C35 . .
DFJ H352 C35 . .
DFJ C32 C35 N31 .
DFJ H32 C32 . .
DFJ C33 C32 O34 .
DFJ N40 C33 H401 .
DFJ H402 N40 . .
DFJ H401 N40 . .
DFJ O34 C33 . .
DFJ N31 C32 C27 .
DFJ H31 N31 . .
DFJ C27 N31 C26 .
DFJ O30 C27 . .
DFJ C26 C27 N25 .
DFJ H26 C26 . .
DFJ C7 C26 C43 .
DFJ H7C1 C7 . .
DFJ H7C2 C7 . .
DFJ C43 C7 C50 .
DFJ C50 C43 C49 .
DFJ H50 C50 . .
DFJ C49 C50 C48 .
DFJ H49 C49 . .
DFJ C48 C49 C47 .
DFJ H48 C48 . .
DFJ C47 C48 C46 .
DFJ H47 C47 . .
DFJ C46 C47 H46 .
DFJ H46 C46 . .
DFJ N25 C26 C21 .
DFJ H25 N25 . .
DFJ C21 N25 C20 .
DFJ O24 C21 . .
DFJ C20 C21 C5 .
DFJ H201 C20 . .
DFJ H202 C20 . .
DFJ C5 C20 C4 .
DFJ C6 C5 C1 .
DFJ H6 C6 . .
DFJ C1 C6 H1 .
DFJ H1 C1 . .
DFJ C4 C5 C3 .
DFJ H4 C4 . .
DFJ C3 C4 C2 .
DFJ H3 C3 . .
DFJ C2 C3 C11 .
DFJ C11 C2 P12 .
DFJ F13 C11 . .
DFJ F14 C11 . .
DFJ P12 C11 O15 .
DFJ O17 P12 . .
DFJ O16 P12 H16 .
DFJ H16 O16 . .
DFJ O15 P12 H15 .
DFJ H15 O15 . END
DFJ C1 C2 . ADD
DFJ C37 C56 . ADD
DFJ C43 C46 . 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
DFJ C1 C2 double 1.390 0.020
DFJ C1 C6 single 1.390 0.020
DFJ H1 C1 single 1.083 0.020
DFJ C2 C3 single 1.390 0.020
DFJ C11 C2 single 1.500 0.020
DFJ C3 C4 double 1.390 0.020
DFJ H3 C3 single 1.083 0.020
DFJ C4 C5 single 1.390 0.020
DFJ H4 C4 single 1.083 0.020
DFJ C6 C5 double 1.390 0.020
DFJ C5 C20 single 1.511 0.020
DFJ H6 C6 single 1.083 0.020
DFJ P12 C11 single 1.812 0.020
DFJ F13 C11 single 1.320 0.020
DFJ F14 C11 single 1.320 0.020
DFJ O15 P12 single 1.610 0.020
DFJ O16 P12 single 1.610 0.020
DFJ O17 P12 double 1.480 0.020
DFJ H15 O15 single 0.967 0.020
DFJ H16 O16 single 0.967 0.020
DFJ C20 C21 single 1.510 0.020
DFJ H201 C20 single 1.092 0.020
DFJ H202 C20 single 1.092 0.020
DFJ O24 C21 double 1.220 0.020
DFJ C21 N25 single 1.330 0.020
DFJ N25 C26 single 1.450 0.020
DFJ H25 N25 single 1.010 0.020
DFJ C26 C27 single 1.500 0.020
DFJ C7 C26 single 1.524 0.020
DFJ H26 C26 single 1.099 0.020
DFJ O30 C27 double 1.220 0.020
DFJ C27 N31 single 1.330 0.020
DFJ N31 C32 single 1.450 0.020
DFJ H31 N31 single 1.010 0.020
DFJ C33 C32 single 1.500 0.020
DFJ C32 C35 single 1.524 0.020
DFJ H32 C32 single 1.099 0.020
DFJ O34 C33 double 1.220 0.020
DFJ N40 C33 single 1.332 0.020
DFJ C35 C37 single 1.511 0.020
DFJ H351 C35 single 1.092 0.020
DFJ H352 C35 single 1.092 0.020
DFJ C37 C56 double 1.390 0.020
DFJ C37 C60 single 1.390 0.020
DFJ H401 N40 single 1.010 0.020
DFJ H402 N40 single 1.010 0.020
DFJ C43 C46 double 1.390 0.020
DFJ C50 C43 single 1.390 0.020
DFJ C43 C7 single 1.511 0.020
DFJ C46 C47 single 1.390 0.020
DFJ H46 C46 single 1.083 0.020
DFJ C47 C48 double 1.390 0.020
DFJ H47 C47 single 1.083 0.020
DFJ C48 C49 single 1.390 0.020
DFJ H48 C48 single 1.083 0.020
DFJ C49 C50 double 1.390 0.020
DFJ H49 C49 single 1.083 0.020
DFJ H50 C50 single 1.083 0.020
DFJ C56 C57 single 1.390 0.020
DFJ H56 C56 single 1.083 0.020
DFJ C57 C58 double 1.390 0.020
DFJ H57 C57 single 1.083 0.020
DFJ C59 C58 single 1.390 0.020
DFJ C58 C65 single 1.500 0.020
DFJ C60 C59 double 1.390 0.020
DFJ H59 C59 single 1.083 0.020
DFJ H60 C60 single 1.083 0.020
DFJ F66 C65 single 1.320 0.020
DFJ F67 C65 single 1.320 0.020
DFJ C65 P68 single 1.812 0.020
DFJ P68 O69 double 1.480 0.020
DFJ O70 P68 single 1.610 0.020
DFJ O71 P68 single 1.610 0.020
DFJ H70 O70 single 0.967 0.020
DFJ H71 O71 single 0.967 0.020
DFJ H7C1 C7 single 1.092 0.020
DFJ H7C2 C7 single 1.092 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
DFJ O69 P68 O70 109.500 3.000
DFJ O69 P68 O71 109.500 3.000
DFJ O69 P68 C65 109.500 3.000
DFJ O70 P68 O71 109.500 3.000
DFJ O70 P68 C65 109.500 3.000
DFJ O71 P68 C65 109.500 3.000
DFJ P68 O70 H70 120.000 3.000
DFJ P68 O71 H71 120.000 3.000
DFJ P68 C65 F66 109.500 3.000
DFJ P68 C65 F67 109.500 3.000
DFJ P68 C65 C58 109.500 3.000
DFJ F66 C65 F67 109.470 3.000
DFJ F66 C65 C58 109.470 3.000
DFJ F67 C65 C58 109.470 3.000
DFJ C65 C58 C57 120.000 3.000
DFJ C65 C58 C59 120.000 3.000
DFJ C57 C58 C59 120.000 3.000
DFJ C58 C57 H57 120.000 3.000
DFJ C58 C57 C56 120.000 3.000
DFJ H57 C57 C56 120.000 3.000
DFJ C57 C56 H56 120.000 3.000
DFJ C57 C56 C37 120.000 3.000
DFJ H56 C56 C37 120.000 3.000
DFJ C58 C59 H59 120.000 3.000
DFJ C58 C59 C60 120.000 3.000
DFJ H59 C59 C60 120.000 3.000
DFJ C59 C60 H60 120.000 3.000
DFJ C59 C60 C37 120.000 3.000
DFJ H60 C60 C37 120.000 3.000
DFJ C60 C37 C35 120.000 3.000
DFJ C60 C37 C56 120.000 3.000
DFJ C35 C37 C56 120.000 3.000
DFJ C37 C35 H351 109.470 3.000
DFJ C37 C35 H352 109.470 3.000
DFJ C37 C35 C32 109.470 3.000
DFJ H351 C35 H352 107.900 3.000
DFJ H351 C35 C32 109.470 3.000
DFJ H352 C35 C32 109.470 3.000
DFJ C35 C32 H32 108.340 3.000
DFJ C35 C32 C33 109.470 3.000
DFJ C35 C32 N31 110.000 3.000
DFJ H32 C32 C33 108.810 3.000
DFJ H32 C32 N31 108.550 3.000
DFJ C33 C32 N31 111.600 3.000
DFJ C32 C33 N40 120.000 3.000
DFJ C32 C33 O34 120.500 3.000
DFJ N40 C33 O34 123.000 3.000
DFJ C33 N40 H402 120.000 3.000
DFJ C33 N40 H401 120.000 3.000
DFJ H402 N40 H401 120.000 3.000
DFJ C32 N31 H31 118.500 3.000
DFJ C32 N31 C27 121.500 3.000
DFJ H31 N31 C27 120.000 3.000
DFJ N31 C27 O30 123.000 3.000
DFJ N31 C27 C26 116.500 3.000
DFJ O30 C27 C26 120.500 3.000
DFJ C27 C26 H26 108.810 3.000
DFJ C27 C26 C7 109.470 3.000
DFJ C27 C26 N25 111.600 3.000
DFJ H26 C26 C7 108.340 3.000
DFJ H26 C26 N25 108.550 3.000
DFJ C7 C26 N25 110.000 3.000
DFJ C26 C7 H7C1 109.470 3.000
DFJ C26 C7 H7C2 109.470 3.000
DFJ C26 C7 C43 109.470 3.000
DFJ H7C1 C7 H7C2 107.900 3.000
DFJ H7C1 C7 C43 109.470 3.000
DFJ H7C2 C7 C43 109.470 3.000
DFJ C7 C43 C50 120.000 3.000
DFJ C7 C43 C46 120.000 3.000
DFJ C50 C43 C46 120.000 3.000
DFJ C43 C50 H50 120.000 3.000
DFJ C43 C50 C49 120.000 3.000
DFJ H50 C50 C49 120.000 3.000
DFJ C50 C49 H49 120.000 3.000
DFJ C50 C49 C48 120.000 3.000
DFJ H49 C49 C48 120.000 3.000
DFJ C49 C48 H48 120.000 3.000
DFJ C49 C48 C47 120.000 3.000
DFJ H48 C48 C47 120.000 3.000
DFJ C48 C47 H47 120.000 3.000
DFJ C48 C47 C46 120.000 3.000
DFJ H47 C47 C46 120.000 3.000
DFJ C47 C46 H46 120.000 3.000
DFJ C47 C46 C43 120.000 3.000
DFJ H46 C46 C43 120.000 3.000
DFJ C26 N25 H25 118.500 3.000
DFJ C26 N25 C21 121.500 3.000
DFJ H25 N25 C21 120.000 3.000
DFJ N25 C21 O24 123.000 3.000
DFJ N25 C21 C20 116.500 3.000
DFJ O24 C21 C20 120.500 3.000
DFJ C21 C20 H201 109.470 3.000
DFJ C21 C20 H202 109.470 3.000
DFJ C21 C20 C5 109.470 3.000
DFJ H201 C20 H202 107.900 3.000
DFJ H201 C20 C5 109.470 3.000
DFJ H202 C20 C5 109.470 3.000
DFJ C20 C5 C6 120.000 3.000
DFJ C20 C5 C4 120.000 3.000
DFJ C6 C5 C4 120.000 3.000
DFJ C5 C6 H6 120.000 3.000
DFJ C5 C6 C1 120.000 3.000
DFJ H6 C6 C1 120.000 3.000
DFJ C6 C1 H1 120.000 3.000
DFJ C6 C1 C2 120.000 3.000
DFJ H1 C1 C2 120.000 3.000
DFJ C5 C4 H4 120.000 3.000
DFJ C5 C4 C3 120.000 3.000
DFJ H4 C4 C3 120.000 3.000
DFJ C4 C3 H3 120.000 3.000
DFJ C4 C3 C2 120.000 3.000
DFJ H3 C3 C2 120.000 3.000
DFJ C3 C2 C11 120.000 3.000
DFJ C3 C2 C1 120.000 3.000
DFJ C11 C2 C1 120.000 3.000
DFJ C2 C11 F13 109.470 3.000
DFJ C2 C11 F14 109.470 3.000
DFJ C2 C11 P12 109.500 3.000
DFJ F13 C11 F14 109.470 3.000
DFJ F13 C11 P12 109.500 3.000
DFJ F14 C11 P12 109.500 3.000
DFJ C11 P12 O17 109.500 3.000
DFJ C11 P12 O16 109.500 3.000
DFJ C11 P12 O15 109.500 3.000
DFJ O17 P12 O16 109.500 3.000
DFJ O17 P12 O15 109.500 3.000
DFJ O16 P12 O15 109.500 3.000
DFJ P12 O16 H16 120.000 3.000
DFJ P12 O15 H15 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
DFJ var_1 O69 P68 O70 H70 179.982 20.000 1
DFJ var_2 O69 P68 O71 H71 60.006 20.000 1
DFJ var_3 O69 P68 C65 C58 178.086 20.000 1
DFJ var_4 P68 C65 C58 C59 -86.064 20.000 1
DFJ CONST_1 C65 C58 C57 C56 180.000 0.000 0
DFJ CONST_2 C58 C57 C56 C37 0.000 0.000 0
DFJ CONST_3 C65 C58 C59 C60 180.000 0.000 0
DFJ CONST_4 C58 C59 C60 C37 0.000 0.000 0
DFJ CONST_5 C59 C60 C37 C35 180.000 0.000 0
DFJ CONST_6 C60 C37 C56 C57 0.000 0.000 0
DFJ var_5 C60 C37 C35 C32 -90.288 20.000 2
DFJ var_6 C37 C35 C32 N31 -64.977 20.000 3
DFJ var_7 C35 C32 C33 O34 119.994 20.000 3
DFJ CONST_7 C32 C33 N40 H401 180.000 0.000 0
DFJ var_8 C35 C32 N31 C27 154.982 20.000 3
DFJ CONST_8 C32 N31 C27 C26 180.000 0.000 0
DFJ var_9 N31 C27 C26 N25 -179.992 20.000 3
DFJ var_10 C27 C26 C7 C43 174.958 20.000 3
DFJ var_11 C26 C7 C43 C50 -90.300 20.000 2
DFJ CONST_9 C7 C43 C46 C47 180.000 0.000 0
DFJ CONST_10 C7 C43 C50 C49 180.000 0.000 0
DFJ CONST_11 C43 C50 C49 C48 0.000 0.000 0
DFJ CONST_12 C50 C49 C48 C47 0.000 0.000 0
DFJ CONST_13 C49 C48 C47 C46 0.000 0.000 0
DFJ CONST_14 C48 C47 C46 C43 0.000 0.000 0
DFJ var_12 C27 C26 N25 C21 -154.986 20.000 3
DFJ CONST_15 C26 N25 C21 C20 180.000 0.000 0
DFJ var_13 N25 C21 C20 C5 179.986 20.000 3
DFJ var_14 C21 C20 C5 C4 -90.269 20.000 2
DFJ CONST_16 C20 C5 C6 C1 180.000 0.000 0
DFJ CONST_17 C5 C6 C1 C2 0.000 0.000 0
DFJ CONST_18 C6 C1 C2 C3 0.000 0.000 0
DFJ CONST_19 C20 C5 C4 C3 180.000 0.000 0
DFJ CONST_20 C5 C4 C3 C2 0.000 0.000 0
DFJ CONST_21 C4 C3 C2 C11 180.000 0.000 0
DFJ var_15 C3 C2 C11 P12 -92.262 20.000 1
DFJ var_16 C2 C11 P12 O15 -58.453 20.000 1
DFJ var_17 C11 P12 O16 H16 -65.581 20.000 1
DFJ var_18 C11 P12 O15 H15 -179.981 20.000 1
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
DFJ chir_01 C11 C2 P12 F13 negativ
DFJ chir_02 C26 N25 C27 C7 positiv
DFJ chir_03 C32 N31 C33 C35 positiv
DFJ chir_04 C65 C58 F66 F67 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
DFJ plan-1 C1 0.020
DFJ plan-1 C2 0.020
DFJ plan-1 C6 0.020
DFJ plan-1 H1 0.020
DFJ plan-1 C3 0.020
DFJ plan-1 C4 0.020
DFJ plan-1 C5 0.020
DFJ plan-1 C11 0.020
DFJ plan-1 H3 0.020
DFJ plan-1 H4 0.020
DFJ plan-1 C20 0.020
DFJ plan-1 H6 0.020
DFJ plan-2 C21 0.020
DFJ plan-2 C20 0.020
DFJ plan-2 O24 0.020
DFJ plan-2 N25 0.020
DFJ plan-2 H25 0.020
DFJ plan-3 N25 0.020
DFJ plan-3 C21 0.020
DFJ plan-3 C26 0.020
DFJ plan-3 H25 0.020
DFJ plan-4 C27 0.020
DFJ plan-4 C26 0.020
DFJ plan-4 O30 0.020
DFJ plan-4 N31 0.020
DFJ plan-4 H31 0.020
DFJ plan-5 N31 0.020
DFJ plan-5 C27 0.020
DFJ plan-5 C32 0.020
DFJ plan-5 H31 0.020
DFJ plan-6 C33 0.020
DFJ plan-6 C32 0.020
DFJ plan-6 O34 0.020
DFJ plan-6 N40 0.020
DFJ plan-6 H402 0.020
DFJ plan-6 H401 0.020
DFJ plan-7 C37 0.020
DFJ plan-7 C35 0.020
DFJ plan-7 C56 0.020
DFJ plan-7 C60 0.020
DFJ plan-7 C57 0.020
DFJ plan-7 C58 0.020
DFJ plan-7 C59 0.020
DFJ plan-7 H56 0.020
DFJ plan-7 H57 0.020
DFJ plan-7 C65 0.020
DFJ plan-7 H59 0.020
DFJ plan-7 H60 0.020
DFJ plan-8 N40 0.020
DFJ plan-8 C33 0.020
DFJ plan-8 H401 0.020
DFJ plan-8 H402 0.020
DFJ plan-9 C43 0.020
DFJ plan-9 C46 0.020
DFJ plan-9 C50 0.020
DFJ plan-9 C7 0.020
DFJ plan-9 C47 0.020
DFJ plan-9 C48 0.020
DFJ plan-9 C49 0.020
DFJ plan-9 H46 0.020
DFJ plan-9 H47 0.020
DFJ plan-9 H48 0.020
DFJ plan-9 H49 0.020
DFJ plan-9 H50 0.020
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