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
|
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
NDP NDP 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-D' non-polymer 74 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NDP
#
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
NDP O3X O OP -0.666 0.000 0.000 0.000
NDP P2B P P 0.000 -0.257 1.130 -0.973
NDP O1X O OP -0.666 -0.751 0.563 -2.286
NDP O2X O OP -0.666 1.026 1.897 -1.206
NDP O2B O O2 0.000 -1.371 2.120 -0.363
NDP C2B C CH1 0.000 -2.553 1.341 -0.167
NDP H2B H H 0.000 -2.413 0.315 -0.536
NDP C1B C CH1 0.000 -2.972 1.339 1.325
NDP H1B H H 0.000 -2.778 2.319 1.782
NDP N9A N NR5 0.000 -2.272 0.280 2.057
NDP C4A C CR56 0.000 -1.102 0.416 2.762
NDP N3A N NRD6 0.000 -0.277 1.423 3.023
NDP C2A C CR16 0.000 0.798 1.236 3.760
NDP H2A H H 0.000 1.452 2.078 3.951
NDP N1A N NRD6 0.000 1.107 0.061 4.276
NDP C6A C CR6 0.000 0.338 -1.003 4.073
NDP N6A N NH2 0.000 0.672 -2.232 4.617
NDP H62A H H 0.000 0.082 -3.043 4.459
NDP H61A H H 0.000 1.510 -2.336 5.181
NDP C5A C CR56 0.000 -0.820 -0.854 3.292
NDP N7A N NRD5 0.000 -1.809 -1.685 2.885
NDP C8A C CR15 0.000 -2.662 -1.022 2.161
NDP H8A H H 0.000 -3.552 -1.442 1.707
NDP O4B O O2 0.000 -4.390 1.072 1.276
NDP C3B C CH1 0.000 -3.776 2.011 -0.846
NDP H3B H H 0.000 -4.015 1.507 -1.793
NDP O3B O OH1 0.000 -3.525 3.401 -1.069
NDP HO3A H H 0.000 -4.295 3.803 -1.493
NDP C4B C CH1 0.000 -4.919 1.819 0.169
NDP H4B H H 0.000 -5.278 2.798 0.517
NDP C5B C CH2 0.000 -6.067 1.044 -0.480
NDP H51A H H 0.000 -5.704 0.069 -0.813
NDP H52A H H 0.000 -6.443 1.603 -1.339
NDP O5B O O2 0.000 -7.119 0.863 0.470
NDP PA P P 0.000 -8.286 0.045 -0.276
NDP O1A O OP -0.500 -7.758 -1.264 -0.731
NDP O2A O OP -0.500 -8.761 0.820 -1.448
NDP O3 O O2 0.000 -9.509 -0.194 0.741
NDP PN P P 0.000 -10.634 -1.013 -0.067
NDP O1N O OP -0.500 -11.074 -0.221 -1.242
NDP O2N O OP -0.500 -10.070 -2.306 -0.525
NDP O5D O O2 0.000 -11.895 -1.288 0.896
NDP C5D C CH2 0.000 -12.852 -2.015 0.126
NDP H51N H H 0.000 -12.409 -2.954 -0.213
NDP H52N H H 0.000 -13.148 -1.420 -0.741
NDP C4D C CH1 0.000 -14.082 -2.311 0.987
NDP H4D H H 0.000 -13.802 -2.921 1.856
NDP C3D C CH1 0.000 -15.166 -3.028 0.153
NDP H3D H H 0.000 -15.043 -2.802 -0.915
NDP O3D O OH1 0.000 -15.117 -4.439 0.375
NDP HO3N H H 0.000 -15.800 -4.872 -0.154
NDP C2D C CH1 0.000 -16.497 -2.443 0.682
NDP H2D H H 0.000 -17.036 -1.925 -0.124
NDP O2D O OH1 0.000 -17.311 -3.475 1.243
NDP HO2N H H 0.000 -17.525 -4.123 0.559
NDP C1D C CH1 0.000 -16.056 -1.438 1.769
NDP H1D H H 0.000 -16.080 -1.912 2.760
NDP O4D O O2 0.000 -14.702 -1.079 1.416
NDP N1N N NR6 0.000 -16.919 -0.255 1.749
NDP C6N C CR16 0.000 -17.025 0.507 0.595
NDP H6N H H 0.000 -16.718 0.085 -0.354
NDP C5N C CR16 0.000 -17.494 1.734 0.636
NDP H5N H H 0.000 -17.561 2.302 -0.284
NDP C4N C CH2 0.000 -17.937 2.371 1.918
NDP H41N H H 0.000 -18.881 2.891 1.743
NDP H42N H H 0.000 -17.179 3.091 2.232
NDP C3N C CR6 0.000 -18.125 1.339 2.994
NDP C2N C CR16 0.000 -17.619 0.098 2.869
NDP H2N H H 0.000 -17.767 -0.626 3.661
NDP C7N C C 0.000 -18.854 1.676 4.159
NDP O7N O O 0.000 -19.017 0.847 5.035
NDP N7N N NH2 0.000 -19.366 2.914 4.298
NDP H72N H H 0.000 -19.232 3.607 3.571
NDP H71N H H 0.000 -19.889 3.160 5.130
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
NDP O3X n/a P2B START
NDP P2B O3X O2B .
NDP O1X P2B . .
NDP O2X P2B . .
NDP O2B P2B C2B .
NDP C2B O2B C3B .
NDP H2B C2B . .
NDP C1B C2B O4B .
NDP H1B C1B . .
NDP N9A C1B C4A .
NDP C4A N9A C5A .
NDP N3A C4A C2A .
NDP C2A N3A N1A .
NDP H2A C2A . .
NDP N1A C2A C6A .
NDP C6A N1A N6A .
NDP N6A C6A H61A .
NDP H62A N6A . .
NDP H61A N6A . .
NDP C5A C4A N7A .
NDP N7A C5A C8A .
NDP C8A N7A H8A .
NDP H8A C8A . .
NDP O4B C1B . .
NDP C3B C2B C4B .
NDP H3B C3B . .
NDP O3B C3B HO3A .
NDP HO3A O3B . .
NDP C4B C3B C5B .
NDP H4B C4B . .
NDP C5B C4B O5B .
NDP H51A C5B . .
NDP H52A C5B . .
NDP O5B C5B PA .
NDP PA O5B O3 .
NDP O1A PA . .
NDP O2A PA . .
NDP O3 PA PN .
NDP PN O3 O5D .
NDP O1N PN . .
NDP O2N PN . .
NDP O5D PN C5D .
NDP C5D O5D C4D .
NDP H51N C5D . .
NDP H52N C5D . .
NDP C4D C5D C3D .
NDP H4D C4D . .
NDP C3D C4D C2D .
NDP H3D C3D . .
NDP O3D C3D HO3N .
NDP HO3N O3D . .
NDP C2D C3D C1D .
NDP H2D C2D . .
NDP O2D C2D HO2N .
NDP HO2N O2D . .
NDP C1D C2D N1N .
NDP H1D C1D . .
NDP O4D C1D . .
NDP N1N C1D C6N .
NDP C6N N1N C5N .
NDP H6N C6N . .
NDP C5N C6N C4N .
NDP H5N C5N . .
NDP C4N C5N C3N .
NDP H41N C4N . .
NDP H42N C4N . .
NDP C3N C4N C7N .
NDP C2N C3N H2N .
NDP H2N C2N . .
NDP C7N C3N N7N .
NDP O7N C7N . .
NDP N7N C7N H71N .
NDP H72N N7N . .
NDP H71N N7N . END
NDP C4B O4B . ADD
NDP N9A C8A . ADD
NDP C5A C6A . ADD
NDP C4D O4D . ADD
NDP N1N C2N . 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
NDP O1A PA deloc 1.510 0.020
NDP O2A PA deloc 1.510 0.020
NDP PA O5B single 1.610 0.020
NDP O3 PA single 1.610 0.020
NDP O5B C5B single 1.426 0.020
NDP C5B C4B single 1.524 0.020
NDP H51A C5B single 1.092 0.020
NDP H52A C5B single 1.092 0.020
NDP C4B O4B single 1.426 0.020
NDP C4B C3B single 1.524 0.020
NDP H4B C4B single 1.099 0.020
NDP O4B C1B single 1.426 0.020
NDP O3B C3B single 1.432 0.020
NDP C3B C2B single 1.524 0.020
NDP H3B C3B single 1.099 0.020
NDP HO3A O3B single 0.967 0.020
NDP C2B O2B single 1.426 0.020
NDP C1B C2B single 1.524 0.020
NDP H2B C2B single 1.099 0.020
NDP O2B P2B single 1.610 0.020
NDP N9A C1B single 1.485 0.020
NDP H1B C1B single 1.099 0.020
NDP N9A C8A single 1.337 0.020
NDP C4A N9A single 1.337 0.020
NDP C8A N7A double 1.350 0.020
NDP H8A C8A single 1.083 0.020
NDP N7A C5A single 1.350 0.020
NDP C5A C6A single 1.490 0.020
NDP C5A C4A double 1.490 0.020
NDP N6A C6A single 1.355 0.020
NDP C6A N1A double 1.350 0.020
NDP H61A N6A single 1.010 0.020
NDP H62A N6A single 1.010 0.020
NDP N1A C2A single 1.337 0.020
NDP C2A N3A double 1.337 0.020
NDP H2A C2A single 1.083 0.020
NDP N3A C4A single 1.355 0.020
NDP PN O3 single 1.610 0.020
NDP O1N PN deloc 1.510 0.020
NDP O2N PN deloc 1.510 0.020
NDP O5D PN single 1.610 0.020
NDP C5D O5D single 1.426 0.020
NDP C4D C5D single 1.524 0.020
NDP H51N C5D single 1.092 0.020
NDP H52N C5D single 1.092 0.020
NDP C4D O4D single 1.426 0.020
NDP C3D C4D single 1.524 0.020
NDP H4D C4D single 1.099 0.020
NDP O4D C1D single 1.426 0.020
NDP O3D C3D single 1.432 0.020
NDP C2D C3D single 1.524 0.020
NDP H3D C3D single 1.099 0.020
NDP HO3N O3D single 0.967 0.020
NDP O2D C2D single 1.432 0.020
NDP C1D C2D single 1.524 0.020
NDP H2D C2D single 1.099 0.020
NDP HO2N O2D single 0.967 0.020
NDP N1N C1D single 1.465 0.020
NDP H1D C1D single 1.099 0.020
NDP N1N C2N single 1.337 0.020
NDP C6N N1N single 1.337 0.020
NDP C2N C3N double 1.390 0.020
NDP H2N C2N single 1.083 0.020
NDP C7N C3N single 1.500 0.020
NDP C3N C4N single 1.511 0.020
NDP O7N C7N double 1.220 0.020
NDP N7N C7N single 1.332 0.020
NDP H71N N7N single 1.010 0.020
NDP H72N N7N single 1.010 0.020
NDP C4N C5N single 1.457 0.020
NDP H41N C4N single 1.092 0.020
NDP H42N C4N single 1.092 0.020
NDP C5N C6N double 1.390 0.020
NDP H5N C5N single 1.083 0.020
NDP H6N C6N single 1.083 0.020
NDP O1X P2B deloc 1.510 0.020
NDP O2X P2B deloc 1.510 0.020
NDP P2B O3X deloc 1.510 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
NDP O3X P2B O1X 119.900 3.000
NDP O3X P2B O2X 119.900 3.000
NDP O3X P2B O2B 108.200 3.000
NDP O1X P2B O2X 119.900 3.000
NDP O1X P2B O2B 108.200 3.000
NDP O2X P2B O2B 108.200 3.000
NDP P2B O2B C2B 120.500 3.000
NDP O2B C2B H2B 109.470 3.000
NDP O2B C2B C1B 109.470 3.000
NDP O2B C2B C3B 109.470 3.000
NDP H2B C2B C1B 108.340 3.000
NDP H2B C2B C3B 108.340 3.000
NDP C1B C2B C3B 111.000 3.000
NDP C2B C1B H1B 108.340 3.000
NDP C2B C1B N9A 109.470 3.000
NDP C2B C1B O4B 109.470 3.000
NDP H1B C1B N9A 109.470 3.000
NDP H1B C1B O4B 109.470 3.000
NDP N9A C1B O4B 109.470 3.000
NDP C1B N9A C4A 126.000 3.000
NDP C1B N9A C8A 126.000 3.000
NDP C4A N9A C8A 108.000 3.000
NDP N9A C4A N3A 132.000 3.000
NDP N9A C4A C5A 108.000 3.000
NDP N3A C4A C5A 120.000 3.000
NDP C4A N3A C2A 120.000 3.000
NDP N3A C2A H2A 120.000 3.000
NDP N3A C2A N1A 120.000 3.000
NDP H2A C2A N1A 120.000 3.000
NDP C2A N1A C6A 120.000 3.000
NDP N1A C6A N6A 120.000 3.000
NDP N1A C6A C5A 120.000 3.000
NDP N6A C6A C5A 120.000 3.000
NDP C6A N6A H62A 120.000 3.000
NDP C6A N6A H61A 120.000 3.000
NDP H62A N6A H61A 120.000 3.000
NDP C4A C5A N7A 108.000 3.000
NDP C4A C5A C6A 120.000 3.000
NDP N7A C5A C6A 132.000 3.000
NDP C5A N7A C8A 108.000 3.000
NDP N7A C8A H8A 126.000 3.000
NDP N7A C8A N9A 108.000 3.000
NDP H8A C8A N9A 126.000 3.000
NDP C1B O4B C4B 111.800 3.000
NDP C2B C3B H3B 108.340 3.000
NDP C2B C3B O3B 109.470 3.000
NDP C2B C3B C4B 111.000 3.000
NDP H3B C3B O3B 109.470 3.000
NDP H3B C3B C4B 108.340 3.000
NDP O3B C3B C4B 109.470 3.000
NDP C3B O3B HO3A 109.470 3.000
NDP C3B C4B H4B 108.340 3.000
NDP C3B C4B C5B 111.000 3.000
NDP C3B C4B O4B 109.470 3.000
NDP H4B C4B C5B 108.340 3.000
NDP H4B C4B O4B 109.470 3.000
NDP C5B C4B O4B 109.470 3.000
NDP C4B C5B H51A 109.470 3.000
NDP C4B C5B H52A 109.470 3.000
NDP C4B C5B O5B 109.470 3.000
NDP H51A C5B H52A 107.900 3.000
NDP H51A C5B O5B 109.470 3.000
NDP H52A C5B O5B 109.470 3.000
NDP C5B O5B PA 120.500 3.000
NDP O5B PA O1A 108.200 3.000
NDP O5B PA O2A 108.200 3.000
NDP O5B PA O3 102.600 3.000
NDP O1A PA O2A 119.900 3.000
NDP O1A PA O3 108.200 3.000
NDP O2A PA O3 108.200 3.000
NDP PA O3 PN 120.500 3.000
NDP O3 PN O1N 108.200 3.000
NDP O3 PN O2N 108.200 3.000
NDP O3 PN O5D 102.600 3.000
NDP O1N PN O2N 119.900 3.000
NDP O1N PN O5D 108.200 3.000
NDP O2N PN O5D 108.200 3.000
NDP PN O5D C5D 120.500 3.000
NDP O5D C5D H51N 109.470 3.000
NDP O5D C5D H52N 109.470 3.000
NDP O5D C5D C4D 109.470 3.000
NDP H51N C5D H52N 107.900 3.000
NDP H51N C5D C4D 109.470 3.000
NDP H52N C5D C4D 109.470 3.000
NDP C5D C4D H4D 108.340 3.000
NDP C5D C4D C3D 111.000 3.000
NDP C5D C4D O4D 109.470 3.000
NDP H4D C4D C3D 108.340 3.000
NDP H4D C4D O4D 109.470 3.000
NDP C3D C4D O4D 109.470 3.000
NDP C4D C3D H3D 108.340 3.000
NDP C4D C3D O3D 109.470 3.000
NDP C4D C3D C2D 111.000 3.000
NDP H3D C3D O3D 109.470 3.000
NDP H3D C3D C2D 108.340 3.000
NDP O3D C3D C2D 109.470 3.000
NDP C3D O3D HO3N 109.470 3.000
NDP C3D C2D H2D 108.340 3.000
NDP C3D C2D O2D 109.470 3.000
NDP C3D C2D C1D 111.000 3.000
NDP H2D C2D O2D 109.470 3.000
NDP H2D C2D C1D 108.340 3.000
NDP O2D C2D C1D 109.470 3.000
NDP C2D O2D HO2N 109.470 3.000
NDP C2D C1D H1D 108.340 3.000
NDP C2D C1D O4D 109.470 3.000
NDP C2D C1D N1N 109.470 3.000
NDP H1D C1D O4D 109.470 3.000
NDP H1D C1D N1N 109.470 3.000
NDP O4D C1D N1N 109.470 3.000
NDP C1D O4D C4D 111.800 3.000
NDP C1D N1N C6N 120.000 3.000
NDP C1D N1N C2N 120.000 3.000
NDP C6N N1N C2N 120.000 3.000
NDP N1N C6N H6N 120.000 3.000
NDP N1N C6N C5N 120.000 3.000
NDP H6N C6N C5N 120.000 3.000
NDP C6N C5N H5N 120.000 3.000
NDP C6N C5N C4N 120.000 3.000
NDP H5N C5N C4N 120.000 3.000
NDP C5N C4N H41N 109.470 3.000
NDP C5N C4N H42N 109.470 3.000
NDP C5N C4N C3N 109.500 3.000
NDP H41N C4N H42N 107.900 3.000
NDP H41N C4N C3N 109.470 3.000
NDP H42N C4N C3N 109.470 3.000
NDP C4N C3N C2N 120.000 3.000
NDP C4N C3N C7N 120.000 3.000
NDP C2N C3N C7N 120.000 3.000
NDP C3N C2N H2N 120.000 3.000
NDP C3N C2N N1N 120.000 3.000
NDP H2N C2N N1N 120.000 3.000
NDP C3N C7N O7N 120.500 3.000
NDP C3N C7N N7N 120.000 3.000
NDP O7N C7N N7N 123.000 3.000
NDP C7N N7N H72N 120.000 3.000
NDP C7N N7N H71N 120.000 3.000
NDP H72N N7N H71N 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
NDP var_1 O3X P2B O2B C2B -60.031 20.000 1
NDP var_2 P2B O2B C2B C3B -127.320 20.000 1
NDP var_3 O2B C2B C1B O4B 150.000 20.000 3
NDP var_4 C2B C1B N9A C4A 94.121 20.000 1
NDP CONST_1 C1B N9A C8A N7A 180.000 0.000 0
NDP CONST_2 C1B N9A C4A C5A 180.000 0.000 0
NDP CONST_3 N9A C4A N3A C2A 180.000 0.000 0
NDP CONST_4 C4A N3A C2A N1A 0.000 0.000 0
NDP CONST_5 N3A C2A N1A C6A 0.000 0.000 0
NDP CONST_6 C2A N1A C6A N6A 180.000 0.000 0
NDP CONST_7 N1A C6A N6A H61A 0.057 0.000 0
NDP CONST_8 N9A C4A C5A N7A 0.000 0.000 0
NDP CONST_9 C4A C5A C6A N1A 0.000 0.000 0
NDP CONST_10 C4A C5A N7A C8A 0.000 0.000 0
NDP CONST_11 C5A N7A C8A N9A 0.000 0.000 0
NDP var_5 C2B C1B O4B C4B -30.000 20.000 1
NDP var_6 O2B C2B C3B C4B -150.000 20.000 3
NDP var_7 C2B C3B O3B HO3A 179.942 20.000 1
NDP var_8 C2B C3B C4B C5B -120.000 20.000 3
NDP var_9 C3B C4B O4B C1B 30.000 20.000 1
NDP var_10 C3B C4B C5B O5B 179.667 20.000 3
NDP var_11 C4B C5B O5B PA -179.979 20.000 1
NDP var_12 C5B O5B PA O3 -179.951 20.000 1
NDP var_13 O5B PA O3 PN 179.986 20.000 1
NDP var_14 PA O3 PN O5D 179.985 20.000 1
NDP var_15 O3 PN O5D C5D -179.970 20.000 1
NDP var_16 PN O5D C5D C4D -179.995 20.000 1
NDP var_17 O5D C5D C4D C3D 176.874 20.000 3
NDP var_18 C5D C4D O4D C1D 150.000 20.000 1
NDP var_19 C5D C4D C3D C2D -150.000 20.000 3
NDP var_20 C4D C3D O3D HO3N -179.965 20.000 1
NDP var_21 C4D C3D C2D C1D 0.000 20.000 3
NDP var_22 C3D C2D O2D HO2N -61.475 20.000 1
NDP var_23 C3D C2D C1D N1N 150.000 20.000 3
NDP var_24 C2D C1D O4D C4D -30.000 20.000 1
NDP var_25 C2D C1D N1N C6N -58.468 20.000 1
NDP CONST_12 C1D N1N C2N C3N 150.000 0.000 0
NDP CONST_13 C1D N1N C6N C5N -150.000 0.000 0
NDP CONST_14 N1N C6N C5N C4N 0.000 0.000 0
NDP CONST_15 C6N C5N C4N C3N -30.000 0.000 0
NDP CONST_16 C5N C4N C3N C7N -150.000 0.000 0
NDP CONST_17 C4N C3N C2N N1N 0.000 0.000 0
NDP var_26 C4N C3N C7N N7N -0.322 20.000 1
NDP CONST_18 C3N C7N N7N H71N 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
NDP chir_01 C4B C5B O4B C3B negativ
NDP chir_02 C3B C4B O3B C2B negativ
NDP chir_03 C2B C3B O2B C1B negativ
NDP chir_04 C1B O4B C2B N9A positiv
NDP chir_05 C4D C5D O4D C3D negativ
NDP chir_06 C3D C4D O3D C2D negativ
NDP chir_07 C2D C3D O2D C1D negativ
NDP chir_08 C1D O4D C2D N1N positiv
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
NDP plan-1 N9A 0.020
NDP plan-1 C1B 0.020
NDP plan-1 C8A 0.020
NDP plan-1 C4A 0.020
NDP plan-1 N7A 0.020
NDP plan-1 H8A 0.020
NDP plan-1 C5A 0.020
NDP plan-1 C6A 0.020
NDP plan-1 N1A 0.020
NDP plan-1 C2A 0.020
NDP plan-1 N3A 0.020
NDP plan-1 N6A 0.020
NDP plan-1 H2A 0.020
NDP plan-1 H62A 0.020
NDP plan-1 H61A 0.020
NDP plan-2 N6A 0.020
NDP plan-2 C6A 0.020
NDP plan-2 H61A 0.020
NDP plan-2 H62A 0.020
NDP plan-3 N1N 0.020
NDP plan-3 C1D 0.020
NDP plan-3 C2N 0.020
NDP plan-3 C6N 0.020
NDP plan-3 C3N 0.020
NDP plan-3 C4N 0.020
NDP plan-3 C5N 0.020
NDP plan-3 H2N 0.020
NDP plan-3 C7N 0.020
NDP plan-3 H5N 0.020
NDP plan-3 H6N 0.020
NDP plan-4 C7N 0.020
NDP plan-4 C3N 0.020
NDP plan-4 O7N 0.020
NDP plan-4 N7N 0.020
NDP plan-4 H72N 0.020
NDP plan-4 H71N 0.020
NDP plan-5 N7N 0.020
NDP plan-5 C7N 0.020
NDP plan-5 H71N 0.020
NDP plan-5 H72N 0.020
# ------------------------------------------------------
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