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
DVV DVV 'DESVANCOSAMINYL VANCOMYCIN ' non-polymer 152 91 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DVV
#
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
DVV O30 O O 0.000 0.000 0.000 0.000
DVV C29 C C 0.000 0.582 0.675 0.844
DVV N31 N NH2 0.000 1.154 0.151 1.983
DVV H312 H H 0.000 1.114 -0.849 2.175
DVV H311 H H 0.000 1.627 0.754 2.655
DVV C28 C CH2 0.000 0.758 2.175 0.759
DVV H281 H H 0.000 1.708 2.377 0.260
DVV H282 H H 0.000 0.792 2.570 1.776
DVV C25 C CH1 0.000 -0.375 2.846 -0.011
DVV H25 H H 0.000 -0.372 2.442 -1.033
DVV C26 C C 0.000 -1.793 2.688 0.552
DVV O27 O O 0.000 -2.752 3.211 -0.021
DVV N32 N NH1 0.000 -1.894 2.000 1.749
DVV H32 H H 0.000 -1.076 1.517 2.091
DVV N24 N NH1 0.000 -0.164 4.290 -0.101
DVV H24 H H 0.000 -0.764 4.894 0.442
DVV C12 C C 0.000 0.816 4.875 -0.891
DVV O13 O O 0.000 1.624 4.253 -1.580
DVV C11 C CH1 0.000 0.815 6.401 -0.790
DVV H11 H H 0.000 -0.226 6.740 -0.697
DVV N10 N NH1 0.000 1.345 6.899 -2.037
DVV H10 H H 0.000 2.069 6.366 -2.497
DVV C4 C C 0.000 0.910 8.074 -2.637
DVV C3 C CH1 0.000 1.600 8.326 -3.973
DVV H3 H H 0.000 2.605 7.882 -3.947
DVV C6 C CH2 0.000 0.799 7.684 -5.113
DVV H61A H H 0.000 -0.187 8.152 -5.105
DVV H62A H H 0.000 0.700 6.624 -4.868
DVV C7 C CH1 0.000 1.431 7.834 -6.512
DVV H7 H H 0.000 0.812 7.278 -7.231
DVV C9 C CH3 0.000 1.502 9.293 -6.965
DVV H93 H H 0.000 2.009 9.351 -7.894
DVV H92 H H 0.000 0.522 9.679 -7.075
DVV H91 H H 0.000 2.026 9.864 -6.242
DVV C8 C CH3 0.000 2.835 7.224 -6.512
DVV H83 H H 0.000 3.450 7.748 -5.827
DVV H82 H H 0.000 2.780 6.205 -6.227
DVV H81 H H 0.000 3.252 7.294 -7.484
DVV N2 N NH1 0.000 1.720 9.753 -4.126
DVV HN2 H H 0.000 1.306 10.279 -4.882
DVV C1 C CH3 0.000 2.516 10.343 -3.051
DVV H13 H H 0.000 2.204 9.949 -2.118
DVV H12 H H 0.000 3.541 10.117 -3.201
DVV H11A H H 0.000 2.387 11.395 -3.048
DVV O5 O O 0.000 0.039 8.813 -2.183
DVV C14 C CH1 0.000 1.611 6.950 0.414
DVV H14 H H 0.000 1.716 8.035 0.274
DVV O15 O OH1 0.000 2.925 6.391 0.437
DVV H15 H H 0.000 3.576 7.095 0.317
DVV C16 C CR6 0.000 0.900 6.725 1.735
DVV C17 C CR16 0.000 -0.253 7.477 2.025
DVV H17 H H 0.000 -0.561 8.264 1.348
DVV C19 C CR6 0.000 -1.005 7.223 3.171
DVV CL2 CL CL 0.000 -2.443 8.133 3.447
DVV C21 C CR6 0.000 -0.607 6.205 4.036
DVV C20 C CR16 0.000 0.578 5.503 3.813
DVV H20 H H 0.000 0.919 4.767 4.530
DVV C18 C CR16 0.000 1.321 5.756 2.659
DVV H18 H H 0.000 2.232 5.200 2.475
DVV O22 O O2 0.000 -1.421 5.893 5.100
DVV C40 C CR6 0.000 -2.130 4.705 5.019
DVV C41 C CR6 0.000 -2.747 4.279 6.198
DVV O42 O O2 0.000 -2.603 5.002 7.345
DVV "C1'" C CH1 0.000 -1.492 4.679 8.178
DVV "H1'" H H 0.000 -0.557 4.837 7.622
DVV "C2'" C CH1 0.000 -1.530 5.610 9.391
DVV "H2'" H H 0.000 -2.518 5.534 9.866
DVV "O2'" O OH1 0.000 -1.324 6.957 8.967
DVV H4 H H 0.000 -0.694 7.387 9.560
DVV "C3'" C CH1 0.000 -0.459 5.234 10.414
DVV "H3'" H H 0.000 0.528 5.506 10.014
DVV "O3'" O OH1 0.000 -0.685 5.959 11.624
DVV H2 H H 0.000 -1.101 6.807 11.418
DVV "C4'" C CH1 0.000 -0.480 3.734 10.711
DVV "H4'" H H 0.000 -1.385 3.493 11.286
DVV "O4'" O OH1 0.000 0.669 3.391 11.483
DVV H1 H H 0.000 1.414 3.222 10.891
DVV "C5'" C CH1 0.000 -0.478 2.923 9.413
DVV "H5'" H H 0.000 0.461 3.108 8.873
DVV "C6'" C CH2 0.000 -0.617 1.428 9.681
DVV "H6'1" H H 0.000 -1.553 1.230 10.207
DVV "H6'2" H H 0.000 0.222 1.080 10.288
DVV "O6'" O OH1 0.000 -0.618 0.746 8.439
DVV "H6'" H H 0.000 -0.563 1.390 7.722
DVV "O5'" O O2 0.000 -1.578 3.317 8.591
DVV C39 C CR6 0.000 -3.496 3.102 6.194
DVV O66 O O2 0.000 -4.155 2.772 7.371
DVV C65 C CR6 0.000 -5.338 2.088 7.191
DVV C64 C CR6 0.000 -5.401 0.752 7.575
DVV CL6 CL CL 0.000 -4.147 0.013 8.497
DVV C62 C CR16 0.000 -6.471 -0.028 7.138
DVV H62 H H 0.000 -6.533 -1.067 7.437
DVV C60 C CR6 0.000 -7.469 0.519 6.313
DVV C61 C CR16 0.000 -7.459 1.902 6.073
DVV H61 H H 0.000 -8.281 2.359 5.536
DVV C63 C CR16 0.000 -6.403 2.691 6.518
DVV H63 H H 0.000 -6.407 3.760 6.344
DVV C58 C CH1 0.000 -8.482 -0.394 5.641
DVV H58 H H 0.000 -9.117 -0.833 6.423
DVV O59 O OH1 0.000 -9.321 0.358 4.760
DVV H59 H H 0.000 -10.197 -0.050 4.723
DVV C55 C CH1 0.000 -7.814 -1.553 4.860
DVV H55 H H 0.000 -7.353 -2.229 5.593
DVV C56 C C 0.000 -8.850 -2.363 4.062
DVV O57 O O 0.000 -9.497 -3.268 4.588
DVV N68 N NH1 0.000 -9.056 -1.891 2.775
DVV H68 H H 0.000 -8.526 -1.080 2.488
DVV C37 C CR16 0.000 -3.570 2.314 5.030
DVV H37 H H 0.000 -4.101 1.370 5.060
DVV C36 C CR6 0.000 -2.971 2.727 3.838
DVV C38 C CR16 0.000 -2.288 3.954 3.843
DVV H38 H H 0.000 -1.873 4.331 2.916
DVV C33 C CH1 0.000 -3.121 1.931 2.549
DVV H33 H H 0.000 -3.963 2.329 1.966
DVV C34 C C 0.000 -3.311 0.432 2.762
DVV O35 O O 0.000 -2.416 -0.279 3.218
DVV N43 N NH1 0.000 -4.564 -0.029 2.364
DVV H43 H H 0.000 -5.264 0.641 2.080
DVV C44 C CH1 0.000 -4.894 -1.448 2.346
DVV H44 H H 0.000 -3.943 -1.997 2.356
DVV C45 C C 0.000 -5.689 -1.910 3.579
DVV O46 O O 0.000 -5.486 -3.027 4.060
DVV N54 N NH1 0.000 -6.756 -1.096 3.943
DVV H54 H H 0.000 -6.807 -0.160 3.567
DVV C47 C CR6 0.000 -5.634 -1.870 1.086
DVV C48 C CR16 0.000 -6.848 -1.266 0.733
DVV H48 H H 0.000 -7.133 -0.334 1.207
DVV C50 C CR6 0.000 -7.704 -1.838 -0.220
DVV C52 C CR6 0.000 -7.236 -2.932 -0.961
DVV O53 O OH1 0.000 -7.981 -3.467 -1.970
DVV H53 H H 0.000 -8.327 -2.757 -2.528
DVV C51 C CR16 0.000 -5.981 -3.482 -0.693
DVV H51 H H 0.000 -5.615 -4.306 -1.293
DVV C49 C CR16 0.000 -5.197 -2.973 0.344
DVV H49 H H 0.000 -4.245 -3.435 0.575
DVV C73 C CR6 0.000 -9.077 -1.332 -0.381
DVV C72 C CR6 0.000 -10.122 -1.604 0.551
DVV C69 C CH1 0.000 -9.974 -2.466 1.803
DVV H69 H H 0.000 -10.962 -2.545 2.277
DVV C70 C C 0.000 -9.512 -3.852 1.467
DVV O80 O OC -0.500 -8.450 -4.375 1.873
DVV O71 O OC -0.500 -10.334 -4.422 0.716
DVV C74 C CR16 0.000 -11.397 -1.050 0.314
DVV H74 H H 0.000 -12.197 -1.242 1.018
DVV C77 C CR6 0.000 -11.649 -0.260 -0.807
DVV O78 O OH1 0.000 -12.889 0.264 -1.006
DVV H78 H H 0.000 -13.508 -0.125 -0.373
DVV C76 C CR16 0.000 -10.632 -0.005 -1.719
DVV H76 H H 0.000 -10.828 0.604 -2.592
DVV C75 C CR6 0.000 -9.361 -0.535 -1.508
DVV O79 O OH1 0.000 -8.400 -0.272 -2.446
DVV H79 H H 0.000 -7.762 0.361 -2.088
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
DVV O30 n/a C29 START
DVV C29 O30 C28 .
DVV N31 C29 H311 .
DVV H312 N31 . .
DVV H311 N31 . .
DVV C28 C29 C25 .
DVV H281 C28 . .
DVV H282 C28 . .
DVV C25 C28 N24 .
DVV H25 C25 . .
DVV C26 C25 N32 .
DVV O27 C26 . .
DVV N32 C26 H32 .
DVV H32 N32 . .
DVV N24 C25 C12 .
DVV H24 N24 . .
DVV C12 N24 C11 .
DVV O13 C12 . .
DVV C11 C12 C14 .
DVV H11 C11 . .
DVV N10 C11 C4 .
DVV H10 N10 . .
DVV C4 N10 O5 .
DVV C3 C4 N2 .
DVV H3 C3 . .
DVV C6 C3 C7 .
DVV H61A C6 . .
DVV H62A C6 . .
DVV C7 C6 C8 .
DVV H7 C7 . .
DVV C9 C7 H91 .
DVV H93 C9 . .
DVV H92 C9 . .
DVV H91 C9 . .
DVV C8 C7 H81 .
DVV H83 C8 . .
DVV H82 C8 . .
DVV H81 C8 . .
DVV N2 C3 C1 .
DVV HN2 N2 . .
DVV C1 N2 H11A .
DVV H13 C1 . .
DVV H12 C1 . .
DVV H11A C1 . .
DVV O5 C4 . .
DVV C14 C11 C16 .
DVV H14 C14 . .
DVV O15 C14 H15 .
DVV H15 O15 . .
DVV C16 C14 C17 .
DVV C17 C16 C19 .
DVV H17 C17 . .
DVV C19 C17 C21 .
DVV CL2 C19 . .
DVV C21 C19 O22 .
DVV C20 C21 C18 .
DVV H20 C20 . .
DVV C18 C20 H18 .
DVV H18 C18 . .
DVV O22 C21 C40 .
DVV C40 O22 C41 .
DVV C41 C40 C39 .
DVV O42 C41 "C1'" .
DVV "C1'" O42 "C2'" .
DVV "H1'" "C1'" . .
DVV "C2'" "C1'" "C3'" .
DVV "H2'" "C2'" . .
DVV "O2'" "C2'" H4 .
DVV H4 "O2'" . .
DVV "C3'" "C2'" "C4'" .
DVV "H3'" "C3'" . .
DVV "O3'" "C3'" H2 .
DVV H2 "O3'" . .
DVV "C4'" "C3'" "C5'" .
DVV "H4'" "C4'" . .
DVV "O4'" "C4'" H1 .
DVV H1 "O4'" . .
DVV "C5'" "C4'" "O5'" .
DVV "H5'" "C5'" . .
DVV "C6'" "C5'" "O6'" .
DVV "H6'1" "C6'" . .
DVV "H6'2" "C6'" . .
DVV "O6'" "C6'" "H6'" .
DVV "H6'" "O6'" . .
DVV "O5'" "C5'" . .
DVV C39 C41 C37 .
DVV O66 C39 C65 .
DVV C65 O66 C64 .
DVV C64 C65 C62 .
DVV CL6 C64 . .
DVV C62 C64 C60 .
DVV H62 C62 . .
DVV C60 C62 C58 .
DVV C61 C60 C63 .
DVV H61 C61 . .
DVV C63 C61 H63 .
DVV H63 C63 . .
DVV C58 C60 C55 .
DVV H58 C58 . .
DVV O59 C58 H59 .
DVV H59 O59 . .
DVV C55 C58 C56 .
DVV H55 C55 . .
DVV C56 C55 N68 .
DVV O57 C56 . .
DVV N68 C56 H68 .
DVV H68 N68 . .
DVV C37 C39 C36 .
DVV H37 C37 . .
DVV C36 C37 C33 .
DVV C38 C36 H38 .
DVV H38 C38 . .
DVV C33 C36 C34 .
DVV H33 C33 . .
DVV C34 C33 N43 .
DVV O35 C34 . .
DVV N43 C34 C44 .
DVV H43 N43 . .
DVV C44 N43 C47 .
DVV H44 C44 . .
DVV C45 C44 N54 .
DVV O46 C45 . .
DVV N54 C45 H54 .
DVV H54 N54 . .
DVV C47 C44 C48 .
DVV C48 C47 C50 .
DVV H48 C48 . .
DVV C50 C48 C73 .
DVV C52 C50 C51 .
DVV O53 C52 H53 .
DVV H53 O53 . .
DVV C51 C52 C49 .
DVV H51 C51 . .
DVV C49 C51 H49 .
DVV H49 C49 . .
DVV C73 C50 C72 .
DVV C72 C73 C74 .
DVV C69 C72 C70 .
DVV H69 C69 . .
DVV C70 C69 O71 .
DVV O80 C70 . .
DVV O71 C70 . .
DVV C74 C72 C77 .
DVV H74 C74 . .
DVV C77 C74 C76 .
DVV O78 C77 H78 .
DVV H78 O78 . .
DVV C76 C77 C75 .
DVV H76 C76 . .
DVV C75 C76 O79 .
DVV O79 C75 H79 .
DVV H79 O79 . END
DVV C69 N68 . ADD
DVV C55 N54 . ADD
DVV C33 N32 . ADD
DVV C16 C18 . ADD
DVV C40 C38 . ADD
DVV C65 C63 . ADD
DVV "C1'" "O5'" . ADD
DVV C47 C49 . ADD
DVV C73 C75 . 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
DVV O71 C70 deloc 1.250 0.020
DVV O80 C70 deloc 1.250 0.020
DVV C70 C69 single 1.500 0.020
DVV C69 N68 single 1.450 0.020
DVV C69 C72 single 1.480 0.020
DVV H69 C69 single 1.099 0.020
DVV N68 C56 single 1.330 0.020
DVV H68 N68 single 1.010 0.020
DVV O57 C56 double 1.220 0.020
DVV C56 C55 single 1.500 0.020
DVV C55 N54 single 1.450 0.020
DVV C55 C58 single 1.524 0.020
DVV H55 C55 single 1.099 0.020
DVV N54 C45 single 1.330 0.020
DVV H54 N54 single 1.010 0.020
DVV O46 C45 double 1.220 0.020
DVV C45 C44 single 1.500 0.020
DVV C44 N43 single 1.450 0.020
DVV C47 C44 single 1.480 0.020
DVV H44 C44 single 1.099 0.020
DVV N43 C34 single 1.330 0.020
DVV H43 N43 single 1.010 0.020
DVV O35 C34 double 1.220 0.020
DVV C34 C33 single 1.500 0.020
DVV C33 N32 single 1.450 0.020
DVV C33 C36 single 1.480 0.020
DVV H33 C33 single 1.099 0.020
DVV N32 C26 single 1.330 0.020
DVV H32 N32 single 1.010 0.020
DVV O27 C26 double 1.220 0.020
DVV C26 C25 single 1.500 0.020
DVV N24 C25 single 1.450 0.020
DVV C25 C28 single 1.524 0.020
DVV H25 C25 single 1.099 0.020
DVV C12 N24 single 1.330 0.020
DVV H24 N24 single 1.010 0.020
DVV O13 C12 double 1.220 0.020
DVV C11 C12 single 1.500 0.020
DVV N10 C11 single 1.450 0.020
DVV C14 C11 single 1.524 0.020
DVV H11 C11 single 1.099 0.020
DVV C4 N10 single 1.330 0.020
DVV H10 N10 single 1.010 0.020
DVV O5 C4 double 1.220 0.020
DVV C3 C4 single 1.500 0.020
DVV N2 C3 single 1.450 0.020
DVV C6 C3 single 1.524 0.020
DVV H3 C3 single 1.099 0.020
DVV C1 N2 single 1.450 0.020
DVV HN2 N2 single 1.010 0.020
DVV H11A C1 single 1.059 0.020
DVV H12 C1 single 1.059 0.020
DVV H13 C1 single 1.059 0.020
DVV C7 C6 single 1.524 0.020
DVV H61A C6 single 1.092 0.020
DVV H62A C6 single 1.092 0.020
DVV C8 C7 single 1.524 0.020
DVV C9 C7 single 1.524 0.020
DVV H7 C7 single 1.099 0.020
DVV H81 C8 single 1.059 0.020
DVV H82 C8 single 1.059 0.020
DVV H83 C8 single 1.059 0.020
DVV H91 C9 single 1.059 0.020
DVV H92 C9 single 1.059 0.020
DVV H93 C9 single 1.059 0.020
DVV O15 C14 single 1.432 0.020
DVV C16 C14 single 1.480 0.020
DVV H14 C14 single 1.099 0.020
DVV H15 O15 single 0.967 0.020
DVV C16 C18 double 1.390 0.020
DVV C17 C16 single 1.390 0.020
DVV C18 C20 single 1.390 0.020
DVV H18 C18 single 1.083 0.020
DVV C20 C21 double 1.390 0.020
DVV H20 C20 single 1.083 0.020
DVV O22 C21 single 1.370 0.020
DVV C21 C19 single 1.487 0.020
DVV C40 O22 single 1.370 0.020
DVV C40 C38 double 1.390 0.020
DVV C41 C40 single 1.487 0.020
DVV C38 C36 single 1.390 0.020
DVV H38 C38 single 1.083 0.020
DVV C36 C37 double 1.390 0.020
DVV C37 C39 single 1.390 0.020
DVV H37 C37 single 1.083 0.020
DVV O66 C39 single 1.370 0.020
DVV C39 C41 double 1.487 0.020
DVV C65 O66 single 1.370 0.020
DVV C65 C63 double 1.390 0.020
DVV C64 C65 single 1.487 0.020
DVV C63 C61 single 1.390 0.020
DVV H63 C63 single 1.083 0.020
DVV C61 C60 double 1.390 0.020
DVV H61 C61 single 1.083 0.020
DVV C60 C62 single 1.390 0.020
DVV C58 C60 single 1.480 0.020
DVV C62 C64 double 1.390 0.020
DVV H62 C62 single 1.083 0.020
DVV CL6 C64 single 1.795 0.020
DVV O59 C58 single 1.432 0.020
DVV H58 C58 single 1.099 0.020
DVV H59 O59 single 0.967 0.020
DVV O42 C41 single 1.370 0.020
DVV "C1'" O42 single 1.426 0.020
DVV "C1'" "O5'" single 1.426 0.020
DVV "C2'" "C1'" single 1.524 0.020
DVV "H1'" "C1'" single 1.099 0.020
DVV "O5'" "C5'" single 1.426 0.020
DVV "C6'" "C5'" single 1.524 0.020
DVV "C5'" "C4'" single 1.524 0.020
DVV "H5'" "C5'" single 1.099 0.020
DVV "O6'" "C6'" single 1.432 0.020
DVV "H6'1" "C6'" single 1.092 0.020
DVV "H6'2" "C6'" single 1.092 0.020
DVV "H6'" "O6'" single 0.967 0.020
DVV "O4'" "C4'" single 1.432 0.020
DVV "C4'" "C3'" single 1.524 0.020
DVV "H4'" "C4'" single 1.099 0.020
DVV H1 "O4'" single 0.967 0.020
DVV "O3'" "C3'" single 1.432 0.020
DVV "C3'" "C2'" single 1.524 0.020
DVV "H3'" "C3'" single 1.099 0.020
DVV H2 "O3'" single 0.967 0.020
DVV "O2'" "C2'" single 1.432 0.020
DVV "H2'" "C2'" single 1.099 0.020
DVV H4 "O2'" single 0.967 0.020
DVV CL2 C19 single 1.795 0.020
DVV C19 C17 double 1.390 0.020
DVV H17 C17 single 1.083 0.020
DVV C28 C29 single 1.510 0.020
DVV H281 C28 single 1.092 0.020
DVV H282 C28 single 1.092 0.020
DVV C29 O30 double 1.220 0.020
DVV N31 C29 single 1.332 0.020
DVV H311 N31 single 1.010 0.020
DVV H312 N31 single 1.010 0.020
DVV C47 C49 double 1.390 0.020
DVV C48 C47 single 1.390 0.020
DVV C49 C51 single 1.390 0.020
DVV H49 C49 single 1.083 0.020
DVV C51 C52 double 1.390 0.020
DVV H51 C51 single 1.083 0.020
DVV O53 C52 single 1.362 0.020
DVV C52 C50 single 1.487 0.020
DVV H53 O53 single 0.967 0.020
DVV C50 C48 double 1.390 0.020
DVV C73 C50 single 1.487 0.020
DVV H48 C48 single 1.083 0.020
DVV C73 C75 double 1.487 0.020
DVV C72 C73 single 1.487 0.020
DVV O79 C75 single 1.362 0.020
DVV C75 C76 single 1.390 0.020
DVV H79 O79 single 0.967 0.020
DVV C76 C77 double 1.390 0.020
DVV H76 C76 single 1.083 0.020
DVV O78 C77 single 1.362 0.020
DVV C77 C74 single 1.390 0.020
DVV H78 O78 single 0.967 0.020
DVV C74 C72 double 1.390 0.020
DVV H74 C74 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
DVV O30 C29 N31 123.000 3.000
DVV O30 C29 C28 120.500 3.000
DVV N31 C29 C28 116.500 3.000
DVV C29 N31 H312 120.000 3.000
DVV C29 N31 H311 120.000 3.000
DVV H312 N31 H311 120.000 3.000
DVV C29 C28 H281 109.470 3.000
DVV C29 C28 H282 109.470 3.000
DVV C29 C28 C25 109.470 3.000
DVV H281 C28 H282 107.900 3.000
DVV H281 C28 C25 109.470 3.000
DVV H282 C28 C25 109.470 3.000
DVV C28 C25 H25 108.340 3.000
DVV C28 C25 C26 109.470 3.000
DVV C28 C25 N24 110.000 3.000
DVV H25 C25 C26 108.810 3.000
DVV H25 C25 N24 108.550 3.000
DVV C26 C25 N24 111.600 3.000
DVV C25 C26 O27 120.500 3.000
DVV C25 C26 N32 116.500 3.000
DVV O27 C26 N32 123.000 3.000
DVV C26 N32 H32 120.000 3.000
DVV C26 N32 C33 121.500 3.000
DVV H32 N32 C33 118.500 3.000
DVV C25 N24 H24 118.500 3.000
DVV C25 N24 C12 121.500 3.000
DVV H24 N24 C12 120.000 3.000
DVV N24 C12 O13 123.000 3.000
DVV N24 C12 C11 116.500 3.000
DVV O13 C12 C11 120.500 3.000
DVV C12 C11 H11 108.810 3.000
DVV C12 C11 N10 111.600 3.000
DVV C12 C11 C14 109.470 3.000
DVV H11 C11 N10 108.550 3.000
DVV H11 C11 C14 108.340 3.000
DVV N10 C11 C14 110.000 3.000
DVV C11 N10 H10 118.500 3.000
DVV C11 N10 C4 121.500 3.000
DVV H10 N10 C4 120.000 3.000
DVV N10 C4 C3 116.500 3.000
DVV N10 C4 O5 123.000 3.000
DVV C3 C4 O5 120.500 3.000
DVV C4 C3 H3 108.810 3.000
DVV C4 C3 C6 109.470 3.000
DVV C4 C3 N2 111.600 3.000
DVV H3 C3 C6 108.340 3.000
DVV H3 C3 N2 108.550 3.000
DVV C6 C3 N2 110.000 3.000
DVV C3 C6 H61A 109.470 3.000
DVV C3 C6 H62A 109.470 3.000
DVV C3 C6 C7 111.000 3.000
DVV H61A C6 H62A 107.900 3.000
DVV H61A C6 C7 109.470 3.000
DVV H62A C6 C7 109.470 3.000
DVV C6 C7 H7 108.340 3.000
DVV C6 C7 C9 111.000 3.000
DVV C6 C7 C8 111.000 3.000
DVV H7 C7 C9 108.340 3.000
DVV H7 C7 C8 108.340 3.000
DVV C9 C7 C8 111.000 3.000
DVV C7 C9 H93 109.470 3.000
DVV C7 C9 H92 109.470 3.000
DVV C7 C9 H91 109.470 3.000
DVV H93 C9 H92 109.470 3.000
DVV H93 C9 H91 109.470 3.000
DVV H92 C9 H91 109.470 3.000
DVV C7 C8 H83 109.470 3.000
DVV C7 C8 H82 109.470 3.000
DVV C7 C8 H81 109.470 3.000
DVV H83 C8 H82 109.470 3.000
DVV H83 C8 H81 109.470 3.000
DVV H82 C8 H81 109.470 3.000
DVV C3 N2 HN2 118.500 3.000
DVV C3 N2 C1 120.000 3.000
DVV HN2 N2 C1 118.500 3.000
DVV N2 C1 H13 109.470 3.000
DVV N2 C1 H12 109.470 3.000
DVV N2 C1 H11A 109.470 3.000
DVV H13 C1 H12 109.470 3.000
DVV H13 C1 H11A 109.470 3.000
DVV H12 C1 H11A 109.470 3.000
DVV C11 C14 H14 108.340 3.000
DVV C11 C14 O15 109.470 3.000
DVV C11 C14 C16 109.470 3.000
DVV H14 C14 O15 109.470 3.000
DVV H14 C14 C16 109.470 3.000
DVV O15 C14 C16 109.470 3.000
DVV C14 O15 H15 109.470 3.000
DVV C14 C16 C17 120.000 3.000
DVV C14 C16 C18 120.000 3.000
DVV C17 C16 C18 120.000 3.000
DVV C16 C17 H17 120.000 3.000
DVV C16 C17 C19 120.000 3.000
DVV H17 C17 C19 120.000 3.000
DVV C17 C19 CL2 120.000 3.000
DVV C17 C19 C21 120.000 3.000
DVV CL2 C19 C21 120.000 3.000
DVV C19 C21 C20 120.000 3.000
DVV C19 C21 O22 120.000 3.000
DVV C20 C21 O22 120.000 3.000
DVV C21 C20 H20 120.000 3.000
DVV C21 C20 C18 120.000 3.000
DVV H20 C20 C18 120.000 3.000
DVV C20 C18 H18 120.000 3.000
DVV C20 C18 C16 120.000 3.000
DVV H18 C18 C16 120.000 3.000
DVV C21 O22 C40 120.000 3.000
DVV O22 C40 C41 120.000 3.000
DVV O22 C40 C38 120.000 3.000
DVV C41 C40 C38 120.000 3.000
DVV C40 C41 O42 120.000 3.000
DVV C40 C41 C39 120.000 3.000
DVV O42 C41 C39 120.000 3.000
DVV C41 O42 "C1'" 120.000 3.000
DVV O42 "C1'" "H1'" 109.470 3.000
DVV O42 "C1'" "C2'" 109.470 3.000
DVV O42 "C1'" "O5'" 109.470 3.000
DVV "H1'" "C1'" "C2'" 108.340 3.000
DVV "H1'" "C1'" "O5'" 109.470 3.000
DVV "C2'" "C1'" "O5'" 109.470 3.000
DVV "C1'" "C2'" "H2'" 108.340 3.000
DVV "C1'" "C2'" "O2'" 109.470 3.000
DVV "C1'" "C2'" "C3'" 111.000 3.000
DVV "H2'" "C2'" "O2'" 109.470 3.000
DVV "H2'" "C2'" "C3'" 108.340 3.000
DVV "O2'" "C2'" "C3'" 109.470 3.000
DVV "C2'" "O2'" H4 109.470 3.000
DVV "C2'" "C3'" "H3'" 108.340 3.000
DVV "C2'" "C3'" "O3'" 109.470 3.000
DVV "C2'" "C3'" "C4'" 111.000 3.000
DVV "H3'" "C3'" "O3'" 109.470 3.000
DVV "H3'" "C3'" "C4'" 108.340 3.000
DVV "O3'" "C3'" "C4'" 109.470 3.000
DVV "C3'" "O3'" H2 109.470 3.000
DVV "C3'" "C4'" "H4'" 108.340 3.000
DVV "C3'" "C4'" "O4'" 109.470 3.000
DVV "C3'" "C4'" "C5'" 111.000 3.000
DVV "H4'" "C4'" "O4'" 109.470 3.000
DVV "H4'" "C4'" "C5'" 108.340 3.000
DVV "O4'" "C4'" "C5'" 109.470 3.000
DVV "C4'" "O4'" H1 109.470 3.000
DVV "C4'" "C5'" "H5'" 108.340 3.000
DVV "C4'" "C5'" "C6'" 111.000 3.000
DVV "C4'" "C5'" "O5'" 109.470 3.000
DVV "H5'" "C5'" "C6'" 108.340 3.000
DVV "H5'" "C5'" "O5'" 109.470 3.000
DVV "C6'" "C5'" "O5'" 109.470 3.000
DVV "C5'" "C6'" "H6'1" 109.470 3.000
DVV "C5'" "C6'" "H6'2" 109.470 3.000
DVV "C5'" "C6'" "O6'" 109.470 3.000
DVV "H6'1" "C6'" "H6'2" 107.900 3.000
DVV "H6'1" "C6'" "O6'" 109.470 3.000
DVV "H6'2" "C6'" "O6'" 109.470 3.000
DVV "C6'" "O6'" "H6'" 109.470 3.000
DVV "C5'" "O5'" "C1'" 111.800 3.000
DVV C41 C39 O66 120.000 3.000
DVV C41 C39 C37 120.000 3.000
DVV O66 C39 C37 120.000 3.000
DVV C39 O66 C65 120.000 3.000
DVV O66 C65 C64 120.000 3.000
DVV O66 C65 C63 120.000 3.000
DVV C64 C65 C63 120.000 3.000
DVV C65 C64 CL6 120.000 3.000
DVV C65 C64 C62 120.000 3.000
DVV CL6 C64 C62 120.000 3.000
DVV C64 C62 H62 120.000 3.000
DVV C64 C62 C60 120.000 3.000
DVV H62 C62 C60 120.000 3.000
DVV C62 C60 C61 120.000 3.000
DVV C62 C60 C58 120.000 3.000
DVV C61 C60 C58 120.000 3.000
DVV C60 C61 H61 120.000 3.000
DVV C60 C61 C63 120.000 3.000
DVV H61 C61 C63 120.000 3.000
DVV C61 C63 H63 120.000 3.000
DVV C61 C63 C65 120.000 3.000
DVV H63 C63 C65 120.000 3.000
DVV C60 C58 H58 109.470 3.000
DVV C60 C58 O59 109.470 3.000
DVV C60 C58 C55 109.470 3.000
DVV H58 C58 O59 109.470 3.000
DVV H58 C58 C55 108.340 3.000
DVV O59 C58 C55 109.470 3.000
DVV C58 O59 H59 109.470 3.000
DVV C58 C55 H55 108.340 3.000
DVV C58 C55 C56 109.470 3.000
DVV C58 C55 N54 110.000 3.000
DVV H55 C55 C56 108.810 3.000
DVV H55 C55 N54 108.550 3.000
DVV C56 C55 N54 111.600 3.000
DVV C55 C56 O57 120.500 3.000
DVV C55 C56 N68 116.500 3.000
DVV O57 C56 N68 123.000 3.000
DVV C56 N68 H68 120.000 3.000
DVV C56 N68 C69 121.500 3.000
DVV H68 N68 C69 118.500 3.000
DVV C39 C37 H37 120.000 3.000
DVV C39 C37 C36 120.000 3.000
DVV H37 C37 C36 120.000 3.000
DVV C37 C36 C38 120.000 3.000
DVV C37 C36 C33 120.000 3.000
DVV C38 C36 C33 120.000 3.000
DVV C36 C38 H38 120.000 3.000
DVV C36 C38 C40 120.000 3.000
DVV H38 C38 C40 120.000 3.000
DVV C36 C33 H33 109.470 3.000
DVV C36 C33 C34 109.500 3.000
DVV C36 C33 N32 109.470 3.000
DVV H33 C33 C34 108.810 3.000
DVV H33 C33 N32 108.550 3.000
DVV C34 C33 N32 111.600 3.000
DVV C33 C34 O35 120.500 3.000
DVV C33 C34 N43 116.500 3.000
DVV O35 C34 N43 123.000 3.000
DVV C34 N43 H43 120.000 3.000
DVV C34 N43 C44 121.500 3.000
DVV H43 N43 C44 118.500 3.000
DVV N43 C44 H44 108.550 3.000
DVV N43 C44 C45 111.600 3.000
DVV N43 C44 C47 109.470 3.000
DVV H44 C44 C45 108.810 3.000
DVV H44 C44 C47 109.470 3.000
DVV C45 C44 C47 109.500 3.000
DVV C44 C45 O46 120.500 3.000
DVV C44 C45 N54 116.500 3.000
DVV O46 C45 N54 123.000 3.000
DVV C45 N54 H54 120.000 3.000
DVV C45 N54 C55 121.500 3.000
DVV H54 N54 C55 118.500 3.000
DVV C44 C47 C48 120.000 3.000
DVV C44 C47 C49 120.000 3.000
DVV C48 C47 C49 120.000 3.000
DVV C47 C48 H48 120.000 3.000
DVV C47 C48 C50 120.000 3.000
DVV H48 C48 C50 120.000 3.000
DVV C48 C50 C52 120.000 3.000
DVV C48 C50 C73 120.000 3.000
DVV C52 C50 C73 120.000 3.000
DVV C50 C52 O53 120.000 3.000
DVV C50 C52 C51 120.000 3.000
DVV O53 C52 C51 120.000 3.000
DVV C52 O53 H53 109.470 3.000
DVV C52 C51 H51 120.000 3.000
DVV C52 C51 C49 120.000 3.000
DVV H51 C51 C49 120.000 3.000
DVV C51 C49 H49 120.000 3.000
DVV C51 C49 C47 120.000 3.000
DVV H49 C49 C47 120.000 3.000
DVV C50 C73 C72 120.000 3.000
DVV C50 C73 C75 120.000 3.000
DVV C72 C73 C75 120.000 3.000
DVV C73 C72 C69 120.000 3.000
DVV C73 C72 C74 120.000 3.000
DVV C69 C72 C74 120.000 3.000
DVV C72 C69 H69 109.470 3.000
DVV C72 C69 C70 109.500 3.000
DVV C72 C69 N68 109.470 3.000
DVV H69 C69 C70 108.810 3.000
DVV H69 C69 N68 108.550 3.000
DVV C70 C69 N68 111.600 3.000
DVV C69 C70 O80 118.500 3.000
DVV C69 C70 O71 118.500 3.000
DVV O80 C70 O71 123.000 3.000
DVV C72 C74 H74 120.000 3.000
DVV C72 C74 C77 120.000 3.000
DVV H74 C74 C77 120.000 3.000
DVV C74 C77 O78 120.000 3.000
DVV C74 C77 C76 120.000 3.000
DVV O78 C77 C76 120.000 3.000
DVV C77 O78 H78 109.470 3.000
DVV C77 C76 H76 120.000 3.000
DVV C77 C76 C75 120.000 3.000
DVV H76 C76 C75 120.000 3.000
DVV C76 C75 O79 120.000 3.000
DVV C76 C75 C73 120.000 3.000
DVV O79 C75 C73 120.000 3.000
DVV C75 O79 H79 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
DVV CONST_1 O30 C29 N31 H311 180.000 0.000 0
DVV var_1 O30 C29 C28 C25 28.994 20.000 3
DVV var_2 C29 C28 C25 N24 -178.843 20.000 3
DVV var_3 C28 C25 C26 N32 2.951 20.000 3
DVV CONST_2 C25 C26 N32 C33 180.000 0.000 0
DVV var_4 C28 C25 N24 C12 71.317 20.000 3
DVV CONST_3 C25 N24 C12 C11 180.000 0.000 0
DVV var_5 N24 C12 C11 C14 84.212 20.000 3
DVV var_6 C12 C11 N10 C4 145.296 20.000 3
DVV CONST_4 C11 N10 C4 O5 0.000 0.000 0
DVV var_7 N10 C4 C3 N2 -147.546 20.000 3
DVV var_8 C4 C3 C6 C7 -177.988 20.000 3
DVV var_9 C3 C6 C7 C8 57.942 20.000 3
DVV var_10 C6 C7 C9 H91 55.650 20.000 3
DVV var_11 C6 C7 C8 H81 177.841 20.000 3
DVV var_12 C4 C3 N2 C1 60.390 20.000 3
DVV var_13 C3 N2 C1 H11A -165.862 20.000 1
DVV var_14 C12 C11 C14 C16 -73.082 20.000 3
DVV var_15 C11 C14 O15 H15 116.457 20.000 1
DVV var_16 C11 C14 C16 C17 -71.309 20.000 1
DVV CONST_5 C14 C16 C18 C20 180.000 0.000 0
DVV CONST_6 C14 C16 C17 C19 180.000 0.000 0
DVV CONST_7 C16 C17 C19 C21 0.000 0.000 0
DVV CONST_8 C17 C19 C21 O22 180.000 0.000 0
DVV CONST_9 C19 C21 C20 C18 0.000 0.000 0
DVV CONST_10 C21 C20 C18 C16 0.000 0.000 0
DVV var_17 C19 C21 O22 C40 106.940 20.000 1
DVV var_18 C21 O22 C40 C41 168.273 20.000 1
DVV CONST_11 O22 C40 C38 C36 180.000 0.000 0
DVV CONST_12 O22 C40 C41 C39 180.000 0.000 0
DVV var_19 C40 C41 O42 "C1'" -89.335 20.000 1
DVV var_20 C41 O42 "C1'" "C2'" 179.835 20.000 1
DVV var_21 O42 "C1'" "O5'" "C5'" 180.000 20.000 1
DVV var_22 O42 "C1'" "C2'" "C3'" 180.000 20.000 3
DVV var_23 "C1'" "C2'" "O2'" H4 -135.161 20.000 1
DVV var_24 "C1'" "C2'" "C3'" "C4'" -60.000 20.000 3
DVV var_25 "C2'" "C3'" "O3'" H2 -30.029 20.000 1
DVV var_26 "C2'" "C3'" "C4'" "C5'" 60.000 20.000 3
DVV var_27 "C3'" "C4'" "O4'" H1 -85.724 20.000 1
DVV var_28 "C3'" "C4'" "C5'" "O5'" -60.000 20.000 3
DVV var_29 "C4'" "C5'" "C6'" "O6'" 179.559 20.000 3
DVV var_30 "C5'" "C6'" "O6'" "H6'" -1.955 20.000 1
DVV var_31 "C4'" "C5'" "O5'" "C1'" 60.000 20.000 1
DVV CONST_13 C40 C41 C39 C37 0.000 0.000 0
DVV var_32 C41 C39 O66 C65 148.569 20.000 1
DVV var_33 C39 O66 C65 C64 110.925 20.000 1
DVV CONST_14 O66 C65 C63 C61 180.000 0.000 0
DVV CONST_15 O66 C65 C64 C62 180.000 0.000 0
DVV CONST_16 C65 C64 C62 C60 0.000 0.000 0
DVV CONST_17 C64 C62 C60 C58 180.000 0.000 0
DVV CONST_18 C62 C60 C61 C63 0.000 0.000 0
DVV CONST_19 C60 C61 C63 C65 0.000 0.000 0
DVV var_34 C62 C60 C58 C55 -51.916 20.000 1
DVV var_35 C60 C58 O59 H59 -149.016 20.000 1
DVV var_36 C60 C58 C55 C56 -173.537 20.000 3
DVV var_37 C58 C55 N54 C45 152.787 20.000 3
DVV var_38 C58 C55 C56 N68 90.142 20.000 3
DVV CONST_20 C55 C56 N68 C69 180.000 0.000 0
DVV CONST_21 C41 C39 C37 C36 0.000 0.000 0
DVV CONST_22 C39 C37 C36 C33 180.000 0.000 0
DVV CONST_23 C37 C36 C38 C40 0.000 0.000 0
DVV var_39 C37 C36 C33 C34 -29.255 20.000 1
DVV var_40 C36 C33 N32 C26 -110.094 20.000 3
DVV var_41 C36 C33 C34 N43 114.014 20.000 3
DVV CONST_24 C33 C34 N43 C44 180.000 0.000 0
DVV var_42 C34 N43 C44 C47 -135.666 20.000 3
DVV var_43 N43 C44 C45 N54 46.310 20.000 3
DVV CONST_25 C44 C45 N54 C55 180.000 0.000 0
DVV var_44 N43 C44 C47 C48 -57.972 20.000 1
DVV CONST_26 C44 C47 C49 C51 180.000 0.000 0
DVV CONST_27 C44 C47 C48 C50 -150.000 0.000 0
DVV CONST_28 C47 C48 C50 C73 180.000 0.000 0
DVV CONST_29 C48 C50 C52 C51 0.000 0.000 0
DVV var_45 C50 C52 O53 H53 46.133 20.000 1
DVV CONST_30 C50 C52 C51 C49 0.000 0.000 0
DVV CONST_31 C52 C51 C49 C47 0.000 0.000 0
DVV CONST_32 C48 C50 C73 C72 0.000 0.000 0
DVV CONST_33 C50 C73 C75 C76 180.000 0.000 0
DVV CONST_34 C50 C73 C72 C74 180.000 0.000 0
DVV var_46 C73 C72 C69 C70 -57.772 20.000 1
DVV var_47 C72 C69 N68 C56 171.763 20.000 3
DVV var_48 C72 C69 C70 O71 -60.476 20.000 3
DVV CONST_35 C73 C72 C74 C77 0.000 0.000 0
DVV CONST_36 C72 C74 C77 C76 0.000 0.000 0
DVV var_49 C74 C77 O78 H78 -9.578 20.000 1
DVV CONST_37 C74 C77 C76 C75 0.000 0.000 0
DVV CONST_38 C77 C76 C75 O79 180.000 0.000 0
DVV var_50 C76 C75 O79 H79 107.685 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
DVV chir_01 C69 C70 N68 C72 negativ
DVV chir_02 C55 C56 N54 C58 negativ
DVV chir_03 C44 C45 N43 C47 positiv
DVV chir_04 C33 C34 N32 C36 positiv
DVV chir_05 C25 C26 N24 C28 negativ
DVV chir_06 C11 C12 N10 C14 positiv
DVV chir_07 C3 C4 N2 C6 positiv
DVV chir_08 C7 C6 C8 C9 positiv
DVV chir_09 C14 C11 O15 C16 positiv
DVV chir_10 C58 C55 C60 O59 negativ
DVV chir_11 "C1'" O42 "O5'" "C2'" positiv
DVV chir_12 "C5'" "O5'" "C6'" "C4'" positiv
DVV chir_13 "C4'" "C5'" "O4'" "C3'" negativ
DVV chir_14 "C3'" "C4'" "O3'" "C2'" positiv
DVV chir_15 "C2'" "C1'" "C3'" "O2'" 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
DVV plan-1 C70 0.020
DVV plan-1 O71 0.020
DVV plan-1 O80 0.020
DVV plan-1 C69 0.020
DVV plan-2 N68 0.020
DVV plan-2 C69 0.020
DVV plan-2 C56 0.020
DVV plan-2 H68 0.020
DVV plan-3 C56 0.020
DVV plan-3 N68 0.020
DVV plan-3 O57 0.020
DVV plan-3 C55 0.020
DVV plan-3 H68 0.020
DVV plan-4 N54 0.020
DVV plan-4 C55 0.020
DVV plan-4 C45 0.020
DVV plan-4 H54 0.020
DVV plan-5 C45 0.020
DVV plan-5 N54 0.020
DVV plan-5 O46 0.020
DVV plan-5 C44 0.020
DVV plan-5 H54 0.020
DVV plan-6 N43 0.020
DVV plan-6 C44 0.020
DVV plan-6 C34 0.020
DVV plan-6 H43 0.020
DVV plan-7 C34 0.020
DVV plan-7 N43 0.020
DVV plan-7 O35 0.020
DVV plan-7 C33 0.020
DVV plan-7 H43 0.020
DVV plan-8 N32 0.020
DVV plan-8 C33 0.020
DVV plan-8 C26 0.020
DVV plan-8 H32 0.020
DVV plan-9 C26 0.020
DVV plan-9 N32 0.020
DVV plan-9 O27 0.020
DVV plan-9 C25 0.020
DVV plan-9 H32 0.020
DVV plan-10 N24 0.020
DVV plan-10 C25 0.020
DVV plan-10 C12 0.020
DVV plan-10 H24 0.020
DVV plan-11 C12 0.020
DVV plan-11 N24 0.020
DVV plan-11 O13 0.020
DVV plan-11 C11 0.020
DVV plan-11 H24 0.020
DVV plan-12 N10 0.020
DVV plan-12 C11 0.020
DVV plan-12 C4 0.020
DVV plan-12 H10 0.020
DVV plan-13 C4 0.020
DVV plan-13 N10 0.020
DVV plan-13 O5 0.020
DVV plan-13 C3 0.020
DVV plan-13 H10 0.020
DVV plan-14 N2 0.020
DVV plan-14 C3 0.020
DVV plan-14 C1 0.020
DVV plan-14 HN2 0.020
DVV plan-15 C16 0.020
DVV plan-15 C14 0.020
DVV plan-15 C18 0.020
DVV plan-15 C17 0.020
DVV plan-15 C20 0.020
DVV plan-15 C21 0.020
DVV plan-15 C19 0.020
DVV plan-15 H18 0.020
DVV plan-15 H20 0.020
DVV plan-15 O22 0.020
DVV plan-15 CL2 0.020
DVV plan-15 H17 0.020
DVV plan-16 C40 0.020
DVV plan-16 O22 0.020
DVV plan-16 C38 0.020
DVV plan-16 C41 0.020
DVV plan-16 C36 0.020
DVV plan-16 C37 0.020
DVV plan-16 C39 0.020
DVV plan-16 H38 0.020
DVV plan-16 C33 0.020
DVV plan-16 H37 0.020
DVV plan-16 O66 0.020
DVV plan-16 O42 0.020
DVV plan-17 C65 0.020
DVV plan-17 O66 0.020
DVV plan-17 C63 0.020
DVV plan-17 C64 0.020
DVV plan-17 C61 0.020
DVV plan-17 C60 0.020
DVV plan-17 C62 0.020
DVV plan-17 H63 0.020
DVV plan-17 H61 0.020
DVV plan-17 C58 0.020
DVV plan-17 H62 0.020
DVV plan-17 CL6 0.020
DVV plan-18 C29 0.020
DVV plan-18 C28 0.020
DVV plan-18 O30 0.020
DVV plan-18 N31 0.020
DVV plan-18 H312 0.020
DVV plan-18 H311 0.020
DVV plan-19 N31 0.020
DVV plan-19 C29 0.020
DVV plan-19 H311 0.020
DVV plan-19 H312 0.020
DVV plan-20 C47 0.020
DVV plan-20 C44 0.020
DVV plan-20 C49 0.020
DVV plan-20 C48 0.020
DVV plan-20 C51 0.020
DVV plan-20 C52 0.020
DVV plan-20 C50 0.020
DVV plan-20 H49 0.020
DVV plan-20 H51 0.020
DVV plan-20 O53 0.020
DVV plan-20 C73 0.020
DVV plan-20 H48 0.020
DVV plan-21 C73 0.020
DVV plan-21 C50 0.020
DVV plan-21 C75 0.020
DVV plan-21 C72 0.020
DVV plan-21 C76 0.020
DVV plan-21 C77 0.020
DVV plan-21 C74 0.020
DVV plan-21 O79 0.020
DVV plan-21 H76 0.020
DVV plan-21 O78 0.020
DVV plan-21 H74 0.020
DVV plan-21 C69 0.020
# ------------------------------------------------------
|