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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063
|
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
RFA RFA '. ' non-polymer 145 70 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RFA
#
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
RFA F59 F F 0.000 0.000 0.000 0.000
RFA C55 C CH1 0.000 -0.594 0.026 -1.267
RFA H555 H H 0.000 -1.410 -0.709 -1.303
RFA C54 C CH1 0.000 0.451 -0.322 -2.328
RFA H554 H H 0.000 -0.016 -0.302 -3.323
RFA F58 F F 0.000 0.963 -1.600 -2.078
RFA C53 C CH1 0.000 1.588 0.701 -2.278
RFA H553 H H 0.000 2.339 0.452 -3.040
RFA N60 N NH1 0.000 2.213 0.675 -0.948
RFA H601 H H 0.000 1.803 0.998 -0.083
RFA C61 C CH1 0.000 3.547 0.087 -1.120
RFA H611 H H 0.000 3.679 -0.223 -2.167
RFA C66 C CH1 0.000 3.689 -1.131 -0.206
RFA H661 H H 0.000 2.925 -1.876 -0.467
RFA C67 C CH2 0.000 5.081 -1.743 -0.385
RFA H672 H H 0.000 5.211 -2.051 -1.425
RFA H671 H H 0.000 5.181 -2.614 0.266
RFA C68 C CH2 0.000 3.506 -0.700 1.250
RFA H681 H H 0.000 3.607 -1.571 1.902
RFA H682 H H 0.000 2.513 -0.265 1.378
RFA C69 C CH1 0.000 4.570 0.337 1.613
RFA H691 H H 0.000 4.438 0.646 2.659
RFA C70 C CH2 0.000 5.962 -0.276 1.435
RFA H701 H H 0.000 6.063 -1.145 2.088
RFA H702 H H 0.000 6.721 0.465 1.695
RFA C65 C CH1 0.000 6.145 -0.706 -0.022
RFA H651 H H 0.000 7.144 -1.146 -0.150
RFA C64 C CH2 0.000 6.003 0.512 -0.936
RFA H641 H H 0.000 6.135 0.204 -1.976
RFA H642 H H 0.000 6.764 1.251 -0.678
RFA C63 C CH1 0.000 4.612 1.124 -0.757
RFA H631 H H 0.000 4.510 1.999 -1.414
RFA C62 C CH2 0.000 4.428 1.556 0.700
RFA H622 H H 0.000 5.188 2.296 0.960
RFA H621 H H 0.000 3.436 1.993 0.828
RFA C52 C CH1 0.000 1.029 2.099 -2.551
RFA H552 H H 0.000 0.562 2.119 -3.546
RFA F57 F F 0.000 2.068 3.034 -2.506
RFA C51 C CH1 0.000 -0.017 2.446 -1.490
RFA H551 H H 0.000 -0.419 3.450 -1.686
RFA F56 F F 0.000 0.578 2.421 -0.223
RFA C50 C CH1 0.000 -1.154 1.423 -1.540
RFA H550 H H 0.000 -1.621 1.443 -2.534
RFA C43 C CH1 0.000 -2.199 1.770 -0.479
RFA H443 H H 0.000 -1.709 1.868 0.500
RFA C42 C CH1 0.000 -2.877 3.092 -0.843
RFA H442 H H 0.000 -3.367 2.995 -1.822
RFA F47 F F 0.000 -1.917 4.108 -0.902
RFA C41 C CH1 0.000 -3.923 3.439 0.218
RFA H441 H H 0.000 -3.434 3.537 1.197
RFA F46 F F 0.000 -4.543 4.649 -0.116
RFA C44 C CH1 0.000 -3.250 0.659 -0.414
RFA H444 H H 0.000 -2.763 -0.291 -0.152
RFA F48 F F 0.000 -3.873 0.535 -1.661
RFA C45 C CH1 0.000 -4.296 1.007 0.647
RFA H445 H H 0.000 -3.806 1.105 1.626
RFA F49 F F 0.000 -5.256 -0.009 0.705
RFA C40 C CH1 0.000 -4.973 2.329 0.281
RFA H440 H H 0.000 -5.463 2.232 -0.698
RFA C39 C CH2 0.000 -6.019 2.676 1.342
RFA H391 H H 0.000 -6.407 3.680 1.156
RFA H392 H H 0.000 -5.558 2.643 2.332
RFA C22 C CH1 0.000 -7.160 1.670 1.279
RFA H222 H H 0.000 -6.823 0.651 1.515
RFA C21 C CH2 0.000 -7.802 1.756 -0.107
RFA H212 H H 0.000 -7.138 1.505 -0.938
RFA H211 H H 0.000 -8.311 2.698 -0.322
RFA C23 C CH2 0.000 -8.296 2.122 2.193
RFA H231 H H 0.000 -8.487 3.172 1.965
RFA H232 H H 0.000 -7.931 2.034 3.219
RFA C24 C CH2 0.000 -9.590 1.321 2.041
RFA H241 H H 0.000 -10.358 1.814 2.642
RFA H242 H H 0.000 -9.409 0.319 2.435
RFA N25 N NT 0.000 -10.039 1.228 0.657
RFA C20 C CH1 0.000 -8.842 0.641 0.074
RFA H220 H H 0.000 -8.433 -0.045 0.829
RFA C19 C CH1 0.000 -9.103 -0.200 -1.179
RFA H119 H H 0.000 -8.754 -1.239 -1.097
RFA C18 C C1 0.000 -8.741 0.463 -2.487
RFA H181 H H 0.000 -8.041 1.281 -2.486
RFA C17 C C 0.000 -9.259 0.065 -3.622
RFA C38 C CH3 0.000 -8.884 0.744 -4.926
RFA H383 H H 0.000 -8.446 0.037 -5.583
RFA H382 H H 0.000 -9.752 1.152 -5.378
RFA H381 H H 0.000 -8.190 1.522 -4.736
RFA C16 C CH2 0.000 -10.238 -1.077 -3.652
RFA H161 H H 0.000 -9.718 -2.007 -3.890
RFA H162 H H 0.000 -11.007 -0.888 -4.404
RFA C15 C CH2 0.000 -10.894 -1.194 -2.264
RFA H152 H H 0.000 -10.559 -2.127 -1.806
RFA H151 H H 0.000 -11.977 -1.224 -2.400
RFA N14 N NT 0.000 -10.543 -0.077 -1.402
RFA RU RU RU 2.000 -11.296 -0.465 0.534
RFA N37 N N 0.000 -9.885 -1.901 0.768
RFA C36 C CH2 0.000 -8.639 -1.809 1.553
RFA H361 H H 0.000 -8.767 -1.105 2.378
RFA H362 H H 0.000 -7.818 -1.476 0.915
RFA C35 C CH2 0.000 -8.321 -3.203 2.112
RFA H351 H H 0.000 -9.145 -3.674 2.652
RFA H352 H H 0.000 -7.415 -3.252 2.719
RFA C34 C CH2 0.000 -8.091 -3.937 0.788
RFA H341 H H 0.000 -7.519 -4.837 1.022
RFA H342 H H 0.000 -7.488 -3.276 0.162
RFA C33 C CH2 0.000 -9.364 -4.321 0.046
RFA H332 H H 0.000 -9.874 -5.158 0.527
RFA H331 H H 0.000 -9.162 -4.570 -0.998
RFA C32 C C 0.000 -10.252 -3.075 0.111
RFA C31 C C 0.000 -11.437 -3.126 -0.459
RFA C30 C CH2 0.000 -11.887 -4.425 -1.132
RFA H301 H H 0.000 -12.304 -5.110 -0.391
RFA H302 H H 0.000 -11.043 -4.903 -1.634
RFA C29 C CH2 0.000 -12.957 -4.070 -2.158
RFA H291 H H 0.000 -13.441 -5.039 -2.299
RFA H292 H H 0.000 -12.342 -3.842 -3.031
RFA C28 C CH2 0.000 -14.019 -2.990 -1.986
RFA H281 H H 0.000 -14.909 -3.457 -1.557
RFA H282 H H 0.000 -14.259 -2.593 -2.975
RFA C27 C CH2 0.000 -13.551 -1.858 -1.081
RFA H272 H H 0.000 -14.309 -1.786 -0.298
RFA H271 H H 0.000 -13.585 -0.962 -1.704
RFA N26 N N 0.000 -12.214 -1.980 -0.465
RFA N13 N N 0.000 -12.821 0.885 0.587
RFA C12 C C1 0.000 -13.146 1.766 -0.451
RFA H121 H H 0.000 -12.457 1.974 -1.252
RFA C11 C C1 0.000 -14.345 2.334 -0.399
RFA H111 H H 0.000 -14.652 3.057 -1.136
RFA C10 C CH2 0.000 -15.264 1.929 0.730
RFA H101 H H 0.000 -15.667 0.949 0.465
RFA H102 H H 0.000 -16.074 2.661 0.749
RFA C9 C CH2 0.000 -14.610 1.857 2.106
RFA H92 H H 0.000 -15.253 1.452 2.890
RFA H91 H H 0.000 -14.170 2.796 2.447
RFA C8 C C 0.000 -13.496 0.854 1.788
RFA C7 C C 0.000 -13.144 -0.070 2.667
RFA N2 N N 0.000 -12.087 -0.922 2.353
RFA C6 C C1 0.000 -13.833 -0.222 3.994
RFA H61 H H 0.000 -14.340 0.587 4.492
RFA C5 C C1 0.000 -13.757 -1.469 4.499
RFA H51 H H 0.000 -14.212 -1.724 5.442
RFA C4 C CH2 0.000 -13.004 -2.494 3.682
RFA H41 H H 0.000 -13.610 -2.726 2.804
RFA H42 H H 0.000 -12.896 -3.391 4.296
RFA C3 C CH2 0.000 -11.621 -2.010 3.236
RFA H32 H H 0.000 -11.041 -2.729 2.654
RFA H31 H H 0.000 -10.995 -1.594 4.028
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
RFA F59 n/a C55 START
RFA C55 F59 C50 .
RFA H555 C55 . .
RFA C54 C55 C53 .
RFA H554 C54 . .
RFA F58 C54 . .
RFA C53 C54 C52 .
RFA H553 C53 . .
RFA N60 C53 C61 .
RFA H601 N60 . .
RFA C61 N60 C66 .
RFA H611 C61 . .
RFA C66 C61 C68 .
RFA H661 C66 . .
RFA C67 C66 H671 .
RFA H672 C67 . .
RFA H671 C67 . .
RFA C68 C66 C69 .
RFA H681 C68 . .
RFA H682 C68 . .
RFA C69 C68 C62 .
RFA H691 C69 . .
RFA C70 C69 C65 .
RFA H701 C70 . .
RFA H702 C70 . .
RFA C65 C70 C64 .
RFA H651 C65 . .
RFA C64 C65 C63 .
RFA H641 C64 . .
RFA H642 C64 . .
RFA C63 C64 H631 .
RFA H631 C63 . .
RFA C62 C69 H621 .
RFA H622 C62 . .
RFA H621 C62 . .
RFA C52 C53 C51 .
RFA H552 C52 . .
RFA F57 C52 . .
RFA C51 C52 F56 .
RFA H551 C51 . .
RFA F56 C51 . .
RFA C50 C55 C43 .
RFA H550 C50 . .
RFA C43 C50 C44 .
RFA H443 C43 . .
RFA C42 C43 C41 .
RFA H442 C42 . .
RFA F47 C42 . .
RFA C41 C42 F46 .
RFA H441 C41 . .
RFA F46 C41 . .
RFA C44 C43 C45 .
RFA H444 C44 . .
RFA F48 C44 . .
RFA C45 C44 C40 .
RFA H445 C45 . .
RFA F49 C45 . .
RFA C40 C45 C39 .
RFA H440 C40 . .
RFA C39 C40 C22 .
RFA H391 C39 . .
RFA H392 C39 . .
RFA C22 C39 C23 .
RFA H222 C22 . .
RFA C21 C22 H211 .
RFA H212 C21 . .
RFA H211 C21 . .
RFA C23 C22 C24 .
RFA H231 C23 . .
RFA H232 C23 . .
RFA C24 C23 N25 .
RFA H241 C24 . .
RFA H242 C24 . .
RFA N25 C24 RU .
RFA C20 N25 C19 .
RFA H220 C20 . .
RFA C19 C20 N14 .
RFA H119 C19 . .
RFA C18 C19 C17 .
RFA H181 C18 . .
RFA C17 C18 C16 .
RFA C38 C17 H381 .
RFA H383 C38 . .
RFA H382 C38 . .
RFA H381 C38 . .
RFA C16 C17 C15 .
RFA H161 C16 . .
RFA H162 C16 . .
RFA C15 C16 H151 .
RFA H152 C15 . .
RFA H151 C15 . .
RFA N14 C19 . .
RFA RU N25 N13 .
RFA N37 RU C32 .
RFA C36 N37 C35 .
RFA H361 C36 . .
RFA H362 C36 . .
RFA C35 C36 C34 .
RFA H351 C35 . .
RFA H352 C35 . .
RFA C34 C35 C33 .
RFA H341 C34 . .
RFA H342 C34 . .
RFA C33 C34 H331 .
RFA H332 C33 . .
RFA H331 C33 . .
RFA C32 N37 C31 .
RFA C31 C32 N26 .
RFA C30 C31 C29 .
RFA H301 C30 . .
RFA H302 C30 . .
RFA C29 C30 C28 .
RFA H291 C29 . .
RFA H292 C29 . .
RFA C28 C29 C27 .
RFA H281 C28 . .
RFA H282 C28 . .
RFA C27 C28 H271 .
RFA H272 C27 . .
RFA H271 C27 . .
RFA N26 C31 . .
RFA N13 RU C8 .
RFA C12 N13 C11 .
RFA H121 C12 . .
RFA C11 C12 C10 .
RFA H111 C11 . .
RFA C10 C11 C9 .
RFA H101 C10 . .
RFA H102 C10 . .
RFA C9 C10 H91 .
RFA H92 C9 . .
RFA H91 C9 . .
RFA C8 N13 C7 .
RFA C7 C8 C6 .
RFA N2 C7 . .
RFA C6 C7 C5 .
RFA H61 C6 . .
RFA C5 C6 C4 .
RFA H51 C5 . .
RFA C4 C5 C3 .
RFA H41 C4 . .
RFA H42 C4 . .
RFA C3 C4 H31 .
RFA H32 C3 . .
RFA H31 C3 . END
RFA RU N2 . ADD
RFA RU N14 . ADD
RFA RU N26 . ADD
RFA N2 C3 . ADD
RFA C8 C9 . ADD
RFA N14 C15 . ADD
RFA C20 C21 . ADD
RFA N26 C27 . ADD
RFA C32 C33 . ADD
RFA C40 C41 . ADD
RFA C50 C51 . ADD
RFA C61 C63 . ADD
RFA C62 C63 . ADD
RFA C65 C67 . 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
RFA RU N2 single 2.035 0.020
RFA N13 RU single 2.037 0.020
RFA RU N14 single 2.114 0.020
RFA RU N25 single 2.112 0.020
RFA RU N26 single 2.034 0.020
RFA N37 RU single 2.027 0.020
RFA N2 C3 single 1.455 0.020
RFA N2 C7 single 1.330 0.020
RFA C3 C4 single 1.524 0.020
RFA H31 C3 single 1.092 0.020
RFA H32 C3 single 1.092 0.020
RFA C4 C5 single 1.510 0.020
RFA H41 C4 single 1.092 0.020
RFA H42 C4 single 1.092 0.020
RFA C5 C6 double 1.330 0.020
RFA H51 C5 single 1.077 0.020
RFA C6 C7 single 1.475 0.020
RFA H61 C6 single 1.077 0.020
RFA C7 C8 double 1.330 0.020
RFA C8 C9 single 1.510 0.020
RFA C8 N13 single 1.330 0.020
RFA C9 C10 single 1.524 0.020
RFA H91 C9 single 1.092 0.020
RFA H92 C9 single 1.092 0.020
RFA C10 C11 single 1.510 0.020
RFA H101 C10 single 1.092 0.020
RFA H102 C10 single 1.092 0.020
RFA C11 C12 double 1.330 0.020
RFA H111 C11 single 1.077 0.020
RFA C12 N13 single 1.260 0.020
RFA H121 C12 single 1.077 0.020
RFA N14 C15 single 1.469 0.020
RFA N14 C19 single 1.469 0.020
RFA C15 C16 single 1.524 0.020
RFA H151 C15 single 1.092 0.020
RFA H152 C15 single 1.092 0.020
RFA C16 C17 single 1.510 0.020
RFA H161 C16 single 1.092 0.020
RFA H162 C16 single 1.092 0.020
RFA C17 C18 double 1.340 0.020
RFA C38 C17 single 1.500 0.020
RFA C18 C19 single 1.510 0.020
RFA H181 C18 single 1.077 0.020
RFA C19 C20 single 1.524 0.020
RFA H119 C19 single 1.099 0.020
RFA C20 C21 single 1.524 0.020
RFA C20 N25 single 1.469 0.020
RFA H220 C20 single 1.099 0.020
RFA C21 C22 single 1.524 0.020
RFA H211 C21 single 1.092 0.020
RFA H212 C21 single 1.092 0.020
RFA C23 C22 single 1.524 0.020
RFA C22 C39 single 1.524 0.020
RFA H222 C22 single 1.099 0.020
RFA C24 C23 single 1.524 0.020
RFA H231 C23 single 1.092 0.020
RFA H232 C23 single 1.092 0.020
RFA N25 C24 single 1.469 0.020
RFA H241 C24 single 1.092 0.020
RFA H242 C24 single 1.092 0.020
RFA N26 C27 single 1.455 0.020
RFA N26 C31 single 1.330 0.020
RFA C27 C28 single 1.524 0.020
RFA H271 C27 single 1.092 0.020
RFA H272 C27 single 1.092 0.020
RFA C28 C29 single 1.524 0.020
RFA H281 C28 single 1.092 0.020
RFA H282 C28 single 1.092 0.020
RFA C29 C30 single 1.524 0.020
RFA H291 C29 single 1.092 0.020
RFA H292 C29 single 1.092 0.020
RFA C30 C31 single 1.510 0.020
RFA H301 C30 single 1.092 0.020
RFA H302 C30 single 1.092 0.020
RFA C31 C32 double 1.330 0.020
RFA C32 C33 single 1.510 0.020
RFA C32 N37 single 1.330 0.020
RFA C33 C34 single 1.524 0.020
RFA H331 C33 single 1.092 0.020
RFA H332 C33 single 1.092 0.020
RFA C34 C35 single 1.524 0.020
RFA H341 C34 single 1.092 0.020
RFA H342 C34 single 1.092 0.020
RFA C35 C36 single 1.524 0.020
RFA H351 C35 single 1.092 0.020
RFA H352 C35 single 1.092 0.020
RFA C36 N37 single 1.455 0.020
RFA H361 C36 single 1.092 0.020
RFA H362 C36 single 1.092 0.020
RFA H381 C38 single 1.059 0.020
RFA H382 C38 single 1.059 0.020
RFA H383 C38 single 1.059 0.020
RFA C39 C40 single 1.524 0.020
RFA H391 C39 single 1.092 0.020
RFA H392 C39 single 1.092 0.020
RFA C40 C41 single 1.524 0.020
RFA C40 C45 single 1.524 0.020
RFA H440 C40 single 1.099 0.020
RFA C41 C42 single 1.524 0.020
RFA F46 C41 single 1.370 0.020
RFA H441 C41 single 1.099 0.020
RFA C42 C43 single 1.524 0.020
RFA F47 C42 single 1.370 0.020
RFA H442 C42 single 1.099 0.020
RFA C44 C43 single 1.524 0.020
RFA C43 C50 single 1.524 0.020
RFA H443 C43 single 1.099 0.020
RFA C45 C44 single 1.524 0.020
RFA F48 C44 single 1.370 0.020
RFA H444 C44 single 1.099 0.020
RFA F49 C45 single 1.370 0.020
RFA H445 C45 single 1.099 0.020
RFA C50 C51 single 1.524 0.020
RFA C50 C55 single 1.524 0.020
RFA H550 C50 single 1.099 0.020
RFA C51 C52 single 1.524 0.020
RFA F56 C51 single 1.370 0.020
RFA H551 C51 single 1.099 0.020
RFA C52 C53 single 1.524 0.020
RFA F57 C52 single 1.370 0.020
RFA H552 C52 single 1.099 0.020
RFA C53 C54 single 1.524 0.020
RFA N60 C53 single 1.450 0.020
RFA H553 C53 single 1.099 0.020
RFA C54 C55 single 1.524 0.020
RFA F58 C54 single 1.370 0.020
RFA H554 C54 single 1.099 0.020
RFA C55 F59 single 1.370 0.020
RFA H555 C55 single 1.099 0.020
RFA C61 N60 single 1.450 0.020
RFA H601 N60 single 1.010 0.020
RFA C61 C63 single 1.524 0.020
RFA C66 C61 single 1.524 0.020
RFA H611 C61 single 1.099 0.020
RFA C62 C63 single 1.524 0.020
RFA C62 C69 single 1.524 0.020
RFA H621 C62 single 1.092 0.020
RFA H622 C62 single 1.092 0.020
RFA C63 C64 single 1.524 0.020
RFA H631 C63 single 1.099 0.020
RFA C64 C65 single 1.524 0.020
RFA H641 C64 single 1.092 0.020
RFA H642 C64 single 1.092 0.020
RFA C65 C67 single 1.524 0.020
RFA C65 C70 single 1.524 0.020
RFA H651 C65 single 1.099 0.020
RFA C67 C66 single 1.524 0.020
RFA C68 C66 single 1.524 0.020
RFA H661 C66 single 1.099 0.020
RFA H671 C67 single 1.092 0.020
RFA H672 C67 single 1.092 0.020
RFA C69 C68 single 1.524 0.020
RFA H681 C68 single 1.092 0.020
RFA H682 C68 single 1.092 0.020
RFA C70 C69 single 1.524 0.020
RFA H691 C69 single 1.099 0.020
RFA H701 C70 single 1.092 0.020
RFA H702 C70 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
RFA F59 C55 H555 109.500 3.000
RFA F59 C55 C54 109.500 3.000
RFA F59 C55 C50 109.500 3.000
RFA H555 C55 C54 108.340 3.000
RFA H555 C55 C50 108.340 3.000
RFA C54 C55 C50 111.000 3.000
RFA C55 C54 H554 108.340 3.000
RFA C55 C54 F58 109.500 3.000
RFA C55 C54 C53 111.000 3.000
RFA H554 C54 F58 109.500 3.000
RFA H554 C54 C53 108.340 3.000
RFA F58 C54 C53 109.500 3.000
RFA C54 C53 H553 108.340 3.000
RFA C54 C53 N60 110.000 3.000
RFA C54 C53 C52 111.000 3.000
RFA H553 C53 N60 108.550 3.000
RFA H553 C53 C52 108.340 3.000
RFA N60 C53 C52 110.000 3.000
RFA C53 N60 H601 118.500 3.000
RFA C53 N60 C61 120.000 3.000
RFA H601 N60 C61 118.500 3.000
RFA N60 C61 H611 108.550 3.000
RFA N60 C61 C66 110.000 3.000
RFA N60 C61 C63 110.000 3.000
RFA H611 C61 C66 108.340 3.000
RFA H611 C61 C63 108.340 3.000
RFA C66 C61 C63 111.000 3.000
RFA C61 C66 H661 108.340 3.000
RFA C61 C66 C67 111.000 3.000
RFA C61 C66 C68 111.000 3.000
RFA H661 C66 C67 108.340 3.000
RFA H661 C66 C68 108.340 3.000
RFA C67 C66 C68 109.470 3.000
RFA C66 C67 H672 109.470 3.000
RFA C66 C67 H671 109.470 3.000
RFA C66 C67 C65 111.000 3.000
RFA H672 C67 H671 107.900 3.000
RFA H672 C67 C65 109.470 3.000
RFA H671 C67 C65 109.470 3.000
RFA C66 C68 H681 109.470 3.000
RFA C66 C68 H682 109.470 3.000
RFA C66 C68 C69 111.000 3.000
RFA H681 C68 H682 107.900 3.000
RFA H681 C68 C69 109.470 3.000
RFA H682 C68 C69 109.470 3.000
RFA C68 C69 H691 108.340 3.000
RFA C68 C69 C70 109.470 3.000
RFA C68 C69 C62 109.470 3.000
RFA H691 C69 C70 108.340 3.000
RFA H691 C69 C62 108.340 3.000
RFA C70 C69 C62 109.470 3.000
RFA C69 C70 H701 109.470 3.000
RFA C69 C70 H702 109.470 3.000
RFA C69 C70 C65 111.000 3.000
RFA H701 C70 H702 107.900 3.000
RFA H701 C70 C65 109.470 3.000
RFA H702 C70 C65 109.470 3.000
RFA C70 C65 H651 108.340 3.000
RFA C70 C65 C64 109.470 3.000
RFA C70 C65 C67 109.470 3.000
RFA H651 C65 C64 108.340 3.000
RFA H651 C65 C67 108.340 3.000
RFA C64 C65 C67 109.470 3.000
RFA C65 C64 H641 109.470 3.000
RFA C65 C64 H642 109.470 3.000
RFA C65 C64 C63 111.000 3.000
RFA H641 C64 H642 107.900 3.000
RFA H641 C64 C63 109.470 3.000
RFA H642 C64 C63 109.470 3.000
RFA C64 C63 H631 108.340 3.000
RFA C64 C63 C61 111.000 3.000
RFA C64 C63 C62 109.470 3.000
RFA C61 C63 C62 111.000 3.000
RFA H631 C63 C61 108.340 3.000
RFA H631 C63 C62 108.340 3.000
RFA C69 C62 H622 109.470 3.000
RFA C69 C62 H621 109.470 3.000
RFA C69 C62 C63 111.000 3.000
RFA H622 C62 H621 107.900 3.000
RFA H622 C62 C63 109.470 3.000
RFA H621 C62 C63 109.470 3.000
RFA C53 C52 H552 108.340 3.000
RFA C53 C52 F57 109.500 3.000
RFA C53 C52 C51 111.000 3.000
RFA H552 C52 F57 109.500 3.000
RFA H552 C52 C51 108.340 3.000
RFA F57 C52 C51 109.500 3.000
RFA C52 C51 H551 108.340 3.000
RFA C52 C51 F56 109.500 3.000
RFA C52 C51 C50 111.000 3.000
RFA H551 C51 F56 109.500 3.000
RFA H551 C51 C50 108.340 3.000
RFA F56 C51 C50 109.500 3.000
RFA C55 C50 H550 108.340 3.000
RFA C55 C50 C43 111.000 3.000
RFA C55 C50 C51 111.000 3.000
RFA H550 C50 C43 108.340 3.000
RFA H550 C50 C51 108.340 3.000
RFA C43 C50 C51 111.000 3.000
RFA C50 C43 H443 108.340 3.000
RFA C50 C43 C42 111.000 3.000
RFA C50 C43 C44 111.000 3.000
RFA H443 C43 C42 108.340 3.000
RFA H443 C43 C44 108.340 3.000
RFA C42 C43 C44 111.000 3.000
RFA C43 C42 H442 108.340 3.000
RFA C43 C42 F47 109.500 3.000
RFA C43 C42 C41 111.000 3.000
RFA H442 C42 F47 109.500 3.000
RFA H442 C42 C41 108.340 3.000
RFA F47 C42 C41 109.500 3.000
RFA C42 C41 H441 108.340 3.000
RFA C42 C41 F46 109.500 3.000
RFA C42 C41 C40 111.000 3.000
RFA H441 C41 F46 109.500 3.000
RFA H441 C41 C40 108.340 3.000
RFA F46 C41 C40 109.500 3.000
RFA C43 C44 H444 108.340 3.000
RFA C43 C44 F48 109.500 3.000
RFA C43 C44 C45 111.000 3.000
RFA H444 C44 F48 109.500 3.000
RFA H444 C44 C45 108.340 3.000
RFA F48 C44 C45 109.500 3.000
RFA C44 C45 H445 108.340 3.000
RFA C44 C45 F49 109.500 3.000
RFA C44 C45 C40 111.000 3.000
RFA H445 C45 F49 109.500 3.000
RFA H445 C45 C40 108.340 3.000
RFA F49 C45 C40 109.500 3.000
RFA C45 C40 H440 108.340 3.000
RFA C45 C40 C39 111.000 3.000
RFA C45 C40 C41 111.000 3.000
RFA H440 C40 C39 108.340 3.000
RFA H440 C40 C41 108.340 3.000
RFA C39 C40 C41 111.000 3.000
RFA C40 C39 H391 109.470 3.000
RFA C40 C39 H392 109.470 3.000
RFA C40 C39 C22 111.000 3.000
RFA H391 C39 H392 107.900 3.000
RFA H391 C39 C22 109.470 3.000
RFA H392 C39 C22 109.470 3.000
RFA C39 C22 H222 108.340 3.000
RFA C39 C22 C21 109.470 3.000
RFA C39 C22 C23 109.470 3.000
RFA H222 C22 C21 108.340 3.000
RFA H222 C22 C23 108.340 3.000
RFA C21 C22 C23 109.470 3.000
RFA C22 C21 H212 109.470 3.000
RFA C22 C21 H211 109.470 3.000
RFA C22 C21 C20 111.000 3.000
RFA H212 C21 H211 107.900 3.000
RFA H212 C21 C20 109.470 3.000
RFA H211 C21 C20 109.470 3.000
RFA C22 C23 H231 109.470 3.000
RFA C22 C23 H232 109.470 3.000
RFA C22 C23 C24 111.000 3.000
RFA H231 C23 H232 107.900 3.000
RFA H231 C23 C24 109.470 3.000
RFA H232 C23 C24 109.470 3.000
RFA C23 C24 H241 109.470 3.000
RFA C23 C24 H242 109.470 3.000
RFA C23 C24 N25 109.470 3.000
RFA H241 C24 H242 107.900 3.000
RFA H241 C24 N25 109.470 3.000
RFA H242 C24 N25 109.470 3.000
RFA C24 N25 C20 109.470 3.000
RFA C24 N25 RU 109.500 3.000
RFA C20 N25 RU 109.500 3.000
RFA N25 C20 H220 109.500 3.000
RFA N25 C20 C19 109.500 3.000
RFA N25 C20 C21 109.500 3.000
RFA H220 C20 C19 108.340 3.000
RFA H220 C20 C21 108.340 3.000
RFA C19 C20 C21 111.000 3.000
RFA C20 C19 H119 108.340 3.000
RFA C20 C19 C18 109.470 3.000
RFA C20 C19 N14 109.500 3.000
RFA H119 C19 C18 108.810 3.000
RFA H119 C19 N14 109.500 3.000
RFA C18 C19 N14 109.500 3.000
RFA C19 C18 H181 120.000 3.000
RFA C19 C18 C17 120.500 3.000
RFA H181 C18 C17 120.000 3.000
RFA C18 C17 C38 120.000 3.000
RFA C18 C17 C16 120.000 3.000
RFA C38 C17 C16 120.000 3.000
RFA C17 C38 H383 109.470 3.000
RFA C17 C38 H382 109.470 3.000
RFA C17 C38 H381 109.470 3.000
RFA H383 C38 H382 109.470 3.000
RFA H383 C38 H381 109.470 3.000
RFA H382 C38 H381 109.470 3.000
RFA C17 C16 H161 109.470 3.000
RFA C17 C16 H162 109.470 3.000
RFA C17 C16 C15 109.470 3.000
RFA H161 C16 H162 107.900 3.000
RFA H161 C16 C15 109.470 3.000
RFA H162 C16 C15 109.470 3.000
RFA C16 C15 H152 109.470 3.000
RFA C16 C15 H151 109.470 3.000
RFA C16 C15 N14 109.470 3.000
RFA H152 C15 H151 107.900 3.000
RFA H152 C15 N14 109.470 3.000
RFA H151 C15 N14 109.470 3.000
RFA C19 N14 RU 109.500 3.000
RFA C19 N14 C15 109.470 3.000
RFA RU N14 C15 109.500 3.000
RFA N25 RU N37 90.000 3.000
RFA N25 RU N13 90.000 3.000
RFA N25 RU N2 90.000 3.000
RFA N25 RU N14 90.000 3.000
RFA N25 RU N26 180.000 3.000
RFA N37 RU N13 180.000 3.000
RFA N2 RU N14 180.000 3.000
RFA N2 RU N26 90.000 3.000
RFA N14 RU N26 90.000 3.000
RFA N37 RU N2 90.000 3.000
RFA N13 RU N2 90.000 3.000
RFA N37 RU N14 90.000 3.000
RFA N13 RU N14 90.000 3.000
RFA N37 RU N26 90.000 3.000
RFA N13 RU N26 90.000 3.000
RFA RU N37 C36 120.000 3.000
RFA RU N37 C32 120.000 3.000
RFA C36 N37 C32 127.000 3.000
RFA N37 C36 H361 109.470 3.000
RFA N37 C36 H362 109.470 3.000
RFA N37 C36 C35 105.000 3.000
RFA H361 C36 H362 107.900 3.000
RFA H361 C36 C35 109.470 3.000
RFA H362 C36 C35 109.470 3.000
RFA C36 C35 H351 109.470 3.000
RFA C36 C35 H352 109.470 3.000
RFA C36 C35 C34 111.000 3.000
RFA H351 C35 H352 107.900 3.000
RFA H351 C35 C34 109.470 3.000
RFA H352 C35 C34 109.470 3.000
RFA C35 C34 H341 109.470 3.000
RFA C35 C34 H342 109.470 3.000
RFA C35 C34 C33 111.000 3.000
RFA H341 C34 H342 107.900 3.000
RFA H341 C34 C33 109.470 3.000
RFA H342 C34 C33 109.470 3.000
RFA C34 C33 H332 109.470 3.000
RFA C34 C33 H331 109.470 3.000
RFA C34 C33 C32 109.470 3.000
RFA H332 C33 H331 107.900 3.000
RFA H332 C33 C32 109.470 3.000
RFA H331 C33 C32 109.470 3.000
RFA N37 C32 C31 116.500 3.000
RFA N37 C32 C33 116.500 3.000
RFA C31 C32 C33 120.000 3.000
RFA C32 C31 C30 120.000 3.000
RFA C32 C31 N26 116.500 3.000
RFA C30 C31 N26 116.500 3.000
RFA C31 C30 H301 109.470 3.000
RFA C31 C30 H302 109.470 3.000
RFA C31 C30 C29 109.470 3.000
RFA H301 C30 H302 107.900 3.000
RFA H301 C30 C29 109.470 3.000
RFA H302 C30 C29 109.470 3.000
RFA C30 C29 H291 109.470 3.000
RFA C30 C29 H292 109.470 3.000
RFA C30 C29 C28 111.000 3.000
RFA H291 C29 H292 107.900 3.000
RFA H291 C29 C28 109.470 3.000
RFA H292 C29 C28 109.470 3.000
RFA C29 C28 H281 109.470 3.000
RFA C29 C28 H282 109.470 3.000
RFA C29 C28 C27 111.000 3.000
RFA H281 C28 H282 107.900 3.000
RFA H281 C28 C27 109.470 3.000
RFA H282 C28 C27 109.470 3.000
RFA C28 C27 H272 109.470 3.000
RFA C28 C27 H271 109.470 3.000
RFA C28 C27 N26 105.000 3.000
RFA H272 C27 H271 107.900 3.000
RFA H272 C27 N26 109.470 3.000
RFA H271 C27 N26 109.470 3.000
RFA C31 N26 RU 120.000 3.000
RFA C31 N26 C27 127.000 3.000
RFA RU N26 C27 120.000 3.000
RFA RU N13 C12 120.000 3.000
RFA RU N13 C8 120.000 3.000
RFA C12 N13 C8 120.000 3.000
RFA N13 C12 H121 120.000 3.000
RFA N13 C12 C11 120.000 3.000
RFA H121 C12 C11 120.000 3.000
RFA C12 C11 H111 120.000 3.000
RFA C12 C11 C10 120.000 3.000
RFA H111 C11 C10 120.000 3.000
RFA C11 C10 H101 109.470 3.000
RFA C11 C10 H102 109.470 3.000
RFA C11 C10 C9 109.470 3.000
RFA H101 C10 H102 107.900 3.000
RFA H101 C10 C9 109.470 3.000
RFA H102 C10 C9 109.470 3.000
RFA C10 C9 H92 109.470 3.000
RFA C10 C9 H91 109.470 3.000
RFA C10 C9 C8 109.470 3.000
RFA H92 C9 H91 107.900 3.000
RFA H92 C9 C8 109.470 3.000
RFA H91 C9 C8 109.470 3.000
RFA N13 C8 C7 116.500 3.000
RFA N13 C8 C9 116.500 3.000
RFA C7 C8 C9 120.000 3.000
RFA C8 C7 N2 116.500 3.000
RFA C8 C7 C6 120.000 3.000
RFA N2 C7 C6 116.500 3.000
RFA C7 N2 RU 120.000 3.000
RFA C7 N2 C3 127.000 3.000
RFA RU N2 C3 120.000 3.000
RFA C7 C6 H61 120.000 3.000
RFA C7 C6 C5 120.000 3.000
RFA H61 C6 C5 120.000 3.000
RFA C6 C5 H51 120.000 3.000
RFA C6 C5 C4 120.000 3.000
RFA H51 C5 C4 120.000 3.000
RFA C5 C4 H41 109.470 3.000
RFA C5 C4 H42 109.470 3.000
RFA C5 C4 C3 109.470 3.000
RFA H41 C4 H42 107.900 3.000
RFA H41 C4 C3 109.470 3.000
RFA H42 C4 C3 109.470 3.000
RFA C4 C3 H32 109.470 3.000
RFA C4 C3 H31 109.470 3.000
RFA C4 C3 N2 105.000 3.000
RFA H32 C3 H31 107.900 3.000
RFA H32 C3 N2 109.470 3.000
RFA H31 C3 N2 109.470 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
RFA var_1 F59 C55 C54 C53 -60.000 20.000 3
RFA var_2 C55 C54 C53 C52 -60.000 20.000 3
RFA var_3 C54 C53 N60 C61 109.935 20.000 3
RFA var_4 C53 N60 C61 C66 -123.568 20.000 3
RFA var_5 N60 C61 C63 C64 180.000 20.000 3
RFA var_6 N60 C61 C66 C68 -60.000 20.000 3
RFA var_7 C61 C66 C67 C65 60.039 20.000 3
RFA var_8 C61 C66 C68 C69 -60.000 20.000 3
RFA var_9 C66 C68 C69 C62 60.000 20.000 3
RFA var_10 C68 C69 C70 C65 60.033 20.000 3
RFA var_11 C69 C70 C65 C64 60.013 20.000 3
RFA var_12 C70 C65 C67 C66 59.992 20.000 3
RFA var_13 C70 C65 C64 C63 -60.003 20.000 3
RFA var_14 C65 C64 C63 C61 -60.039 20.000 3
RFA var_15 C68 C69 C62 C63 -60.000 20.000 3
RFA var_16 C69 C62 C63 C64 -60.000 20.000 3
RFA var_17 C54 C53 C52 C51 60.000 20.000 3
RFA var_18 C53 C52 C51 F56 60.000 20.000 3
RFA var_19 F59 C55 C50 C43 -60.000 20.000 3
RFA var_20 C55 C50 C51 C52 60.000 20.000 3
RFA var_21 C55 C50 C43 C44 -53.353 20.000 3
RFA var_22 C50 C43 C42 C41 180.000 20.000 3
RFA var_23 C43 C42 C41 F46 180.000 20.000 3
RFA var_24 C50 C43 C44 C45 180.000 20.000 3
RFA var_25 C43 C44 C45 C40 60.000 20.000 3
RFA var_26 C44 C45 C40 C39 180.000 20.000 3
RFA var_27 C45 C40 C41 C42 60.000 20.000 3
RFA var_28 C45 C40 C39 C22 -67.463 20.000 3
RFA var_29 C40 C39 C22 C23 -171.972 20.000 3
RFA var_30 C39 C22 C21 C20 180.000 20.000 3
RFA var_31 C39 C22 C23 C24 180.000 20.000 3
RFA var_32 C22 C23 C24 N25 -60.000 20.000 3
RFA var_33 C23 C24 N25 RU 150.000 20.000 1
RFA var_34 C24 N25 C20 C19 150.000 20.000 1
RFA var_35 N25 C20 C21 C22 90.000 20.000 3
RFA var_36 N25 C20 C19 N14 0.000 20.000 3
RFA var_37 C20 C19 C18 C17 -150.000 20.000 1
RFA var_38 C19 C18 C17 C16 0.000 20.000 1
RFA var_39 C18 C17 C38 H381 -0.035 20.000 1
RFA var_40 C18 C17 C16 C15 30.000 20.000 3
RFA var_41 C17 C16 C15 N14 0.000 20.000 3
RFA var_42 C20 C19 N14 RU -60.000 20.000 1
RFA var_43 C19 N14 C15 C16 -60.000 20.000 1
RFA var_44 C20 N25 RU N14 0.000 20.000 1
RFA var_45 C7 N2 RU N13 0.000 20.000 1
RFA var_46 C19 N14 RU N25 0.000 20.000 1
RFA var_47 C31 N26 RU N37 0.000 20.000 1
RFA var_48 C32 N37 RU N26 0.000 20.000 1
RFA var_49 RU N37 C36 C35 150.000 20.000 1
RFA var_50 N37 C36 C35 C34 60.000 20.000 3
RFA var_51 C36 C35 C34 C33 -90.000 20.000 3
RFA var_52 C35 C34 C33 C32 30.000 20.000 3
RFA CONST_1 RU N37 C32 C31 0.000 0.000 0
RFA var_53 N37 C32 C33 C34 0.000 20.000 3
RFA var_54 N37 C32 C31 N26 0.000 20.000 1
RFA var_55 C32 C31 C30 C29 -150.000 20.000 3
RFA var_56 C31 C30 C29 C28 -30.000 20.000 3
RFA var_57 C30 C29 C28 C27 30.000 20.000 3
RFA var_58 C29 C28 C27 N26 0.000 20.000 3
RFA CONST_2 C32 C31 N26 RU 0.000 0.000 0
RFA var_59 C31 N26 C27 C28 0.000 20.000 1
RFA var_60 C8 N13 RU N2 0.000 20.000 1
RFA var_61 RU N13 C12 C11 150.000 20.000 1
RFA var_62 N13 C12 C11 C10 0.000 20.000 1
RFA var_63 C12 C11 C10 C9 30.000 20.000 1
RFA var_64 C11 C10 C9 C8 -60.000 20.000 3
RFA CONST_3 RU N13 C8 C7 0.000 0.000 0
RFA var_65 N13 C8 C9 C10 30.000 20.000 3
RFA var_66 N13 C8 C7 C6 180.000 20.000 1
RFA CONST_4 C8 C7 N2 RU 0.000 0.000 0
RFA var_67 C7 N2 C3 C4 30.000 20.000 1
RFA var_68 C8 C7 C6 C5 150.000 20.000 1
RFA var_69 C7 C6 C5 C4 0.000 20.000 1
RFA var_70 C6 C5 C4 C3 60.000 20.000 1
RFA var_71 C5 C4 C3 N2 -60.000 20.000 3
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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
RFA chir_01 N14 RU C15 C19 positiv
. . . . .
RFA chir_02 C19 N14 C18 C20 negativ
. . . . .
RFA chir_03 C20 C19 C21 N25 negativ
. . . . .
RFA chir_04 C22 C21 C23 C39 positiv
. . . . .
RFA chir_05 N25 RU C20 C24 positiv
. . . . .
RFA chir_06 C40 C39 C41 C45 negativ
. . . . .
RFA chir_07 C41 C40 C42 F46 negativ
. . . . .
RFA chir_08 C42 C41 C43 F47 positiv
. . . . .
RFA chir_09 C43 C42 C44 C50 negativ
. . . . .
RFA chir_10 C44 C43 C45 F48 negativ
. . . . .
RFA chir_11 C45 C40 C44 F49 positiv
. . . . .
RFA chir_12 C50 C43 C51 C55 negativ
. . . . .
RFA chir_13 C51 C50 C52 F56 positiv
. . . . .
RFA chir_14 C52 C51 C53 F57 positiv
. . . . .
RFA chir_15 C53 C52 C54 N60 positiv
. . . . .
RFA chir_16 C54 C53 C55 F58 positiv
. . . . .
RFA chir_17 C55 C50 C54 F59 negativ
. . . . .
RFA chir_18 C61 N60 C63 C66 negativ
. . . . .
RFA chir_19 C63 C61 C62 C64 negativ
. . . . .
RFA chir_20 C65 C64 C67 C70 positiv
. . . . .
RFA chir_21 C66 C61 C67 C68 negativ
. . . . .
RFA chir_22 C69 C62 C68 C70 negativ
. . . . .
RFA chir_23 RU N37 N13 N25 cross4
N2 N26 N14 . .
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
RFA plan-1 N2 0.020
RFA plan-1 RU 0.020
RFA plan-1 C3 0.020
RFA plan-1 C7 0.020
RFA plan-2 C5 0.020
RFA plan-2 C4 0.020
RFA plan-2 C6 0.020
RFA plan-2 H51 0.020
RFA plan-2 H61 0.020
RFA plan-3 C6 0.020
RFA plan-3 C5 0.020
RFA plan-3 C7 0.020
RFA plan-3 H61 0.020
RFA plan-3 H51 0.020
RFA plan-4 C7 0.020
RFA plan-4 N2 0.020
RFA plan-4 C6 0.020
RFA plan-4 C8 0.020
RFA plan-4 H61 0.020
RFA plan-5 C8 0.020
RFA plan-5 C7 0.020
RFA plan-5 C9 0.020
RFA plan-5 N13 0.020
RFA plan-6 C11 0.020
RFA plan-6 C10 0.020
RFA plan-6 C12 0.020
RFA plan-6 H111 0.020
RFA plan-6 H121 0.020
RFA plan-7 C12 0.020
RFA plan-7 C11 0.020
RFA plan-7 N13 0.020
RFA plan-7 H121 0.020
RFA plan-7 H111 0.020
RFA plan-8 N13 0.020
RFA plan-8 RU 0.020
RFA plan-8 C8 0.020
RFA plan-8 C12 0.020
RFA plan-8 H121 0.020
RFA plan-9 C17 0.020
RFA plan-9 C16 0.020
RFA plan-9 C18 0.020
RFA plan-9 C38 0.020
RFA plan-9 H181 0.020
RFA plan-10 C18 0.020
RFA plan-10 C17 0.020
RFA plan-10 C19 0.020
RFA plan-10 H181 0.020
RFA plan-11 N26 0.020
RFA plan-11 RU 0.020
RFA plan-11 C27 0.020
RFA plan-11 C31 0.020
RFA plan-12 C31 0.020
RFA plan-12 N26 0.020
RFA plan-12 C30 0.020
RFA plan-12 C32 0.020
RFA plan-13 C32 0.020
RFA plan-13 C31 0.020
RFA plan-13 C33 0.020
RFA plan-13 N37 0.020
RFA plan-14 N37 0.020
RFA plan-14 RU 0.020
RFA plan-14 C32 0.020
RFA plan-14 C36 0.020
RFA plan-15 N60 0.020
RFA plan-15 C53 0.020
RFA plan-15 C61 0.020
RFA plan-15 H601 0.020
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