data_B13
# 
_chem_comp.id                                    B13 
_chem_comp.name                                  5-HYDROXYBENZIMIDAZOLYLCOB(III)AMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C60 H88 Co N13 O15 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-08-24 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1321.326 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B13 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   Y 
_chem_comp.pdbx_model_coordinates_db_code        2I2X 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
B13 O5   O5   O  0 1 N N N 34.240 127.968 38.738 ? ? ? O5   B13 1   
B13 P    P    P  0 1 N N S 35.652 127.581 38.560 ? ? ? P    B13 2   
B13 O4   O4   O  0 1 N N N 36.608 127.879 39.609 ? ? ? O4   B13 3   
B13 O2   O2   O  0 1 N N N 36.163 128.043 37.090 ? ? ? O2   B13 4   
B13 C3R  C3R  C  0 1 N N S 35.340 128.010 35.912 ? ? ? C3R  B13 5   
B13 C4R  C4R  C  0 1 N N N 36.392 128.159 34.763 ? ? ? C4R  B13 6   
B13 C5R  C5R  C  0 1 N N N 36.715 127.373 33.895 ? ? ? C5R  B13 7   
B13 O8R  O8R  O  0 1 N N N 35.763 127.283 32.658 ? ? ? O8R  B13 8   
B13 O6R  O6R  O  0 1 N N N 36.745 129.519 34.828 ? ? ? O6R  B13 9   
B13 C1R  C1R  C  0 1 N N S 35.472 130.176 34.979 ? ? ? C1R  B13 10  
B13 N1B  N1B  N  0 1 Y N N 35.528 131.569 35.598 ? ? ? N1B  B13 11  
B13 C2B  C2B  C  0 1 Y N N 36.193 131.591 36.849 ? ? ? C2B  B13 12  
B13 N3B  N3B  N  0 1 Y N N 36.610 132.819 37.128 ? ? ? N3B  B13 13  
B13 C9B  C9B  C  0 1 Y N N 36.272 133.620 36.051 ? ? ? C9B  B13 14  
B13 C4B  C4B  C  0 1 Y N N 36.476 135.003 35.790 ? ? ? C4B  B13 15  
B13 C5B  C5B  C  0 1 Y N N 36.001 135.512 34.565 ? ? ? C5B  B13 16  
B13 O5B  O5B  O  0 1 N N N 36.190 136.974 34.235 ? ? ? O5B  B13 17  
B13 C6B  C6B  C  0 1 Y N N 35.320 134.652 33.609 ? ? ? C6B  B13 18  
B13 C7B  C7B  C  0 1 Y N N 35.115 133.308 33.850 ? ? ? C7B  B13 19  
B13 C8B  C8B  C  0 1 Y N N 35.618 132.820 35.081 ? ? ? C8B  B13 20  
B13 C2R  C2R  C  0 1 N N R 34.482 129.188 35.657 ? ? ? C2R  B13 21  
B13 O7R  O7R  O  0 1 N N N 33.585 129.721 36.559 ? ? ? O7R  B13 22  
B13 O3   O3   O  0 1 N N N 35.748 125.989 38.448 ? ? ? O3   B13 23  
B13 C2P  C2P  C  0 1 N N R 36.919 125.248 38.246 ? ? ? C2P  B13 24  
B13 C3P  C3P  C  0 1 N N N 37.148 125.090 36.766 ? ? ? C3P  B13 25  
B13 C1P  C1P  C  0 1 N N N 36.676 123.881 38.835 ? ? ? C1P  B13 26  
B13 N59  N59  N  0 1 N N N 35.998 123.932 40.136 ? ? ? N59  B13 27  
B13 C57  C57  C  0 1 N N N 36.722 123.958 41.229 ? ? ? C57  B13 28  
B13 O58  O58  O  0 1 N N N 37.960 123.954 41.203 ? ? ? O58  B13 29  
B13 C56  C56  C  0 1 N N N 35.949 123.978 42.515 ? ? ? C56  B13 30  
B13 C55  C55  C  0 1 N N N 35.691 122.539 42.961 ? ? ? C55  B13 31  
B13 C17  C17  C  0 1 N N R 35.476 122.261 44.519 ? ? ? C17  B13 32  
B13 C54  C54  C  0 1 N N N 35.547 120.720 44.695 ? ? ? C54  B13 33  
B13 C18  C18  C  0 1 N N S 34.115 122.859 45.019 ? ? ? C18  B13 34  
B13 C60  C60  C  0 1 N N N 32.801 122.121 44.659 ? ? ? C60  B13 35  
B13 C61  C61  C  0 1 N N N 31.680 122.799 44.000 ? ? ? C61  B13 36  
B13 N62  N62  N  0 1 N N N 31.995 123.834 43.259 ? ? ? N62  B13 37  
B13 O63  O63  O  0 1 N N N 30.494 122.406 44.161 ? ? ? O63  B13 38  
B13 C19  C19  C  0 1 N N R 34.362 123.137 46.523 ? ? ? C19  B13 39  
B13 C1   C1   C  0 1 N N S 33.651 124.290 47.220 ? ? ? C1   B13 40  
B13 C2   C2   C  0 1 N N S 32.171 124.089 47.787 ? ? ? C2   B13 41  
B13 C3   C3   C  0 1 N N R 32.250 124.853 49.157 ? ? ? C3   B13 42  
B13 C4   C4   C  0 1 N N N 33.724 124.723 49.512 ? ? ? C4   B13 43  
B13 C5   C5   C  0 1 N N N 34.252 124.867 50.848 ? ? ? C5   B13 44  
B13 C35  C35  C  0 1 N N N 33.218 124.948 52.011 ? ? ? C35  B13 45  
B13 C30  C30  C  0 1 N N N 31.672 126.316 49.207 ? ? ? C30  B13 46  
B13 C31  C31  C  0 1 N N N 30.348 126.352 49.939 ? ? ? C31  B13 47  
B13 C32  C32  C  0 1 N N N 29.615 127.620 49.768 ? ? ? C32  B13 48  
B13 N33  N33  N  0 1 N N N 29.311 128.136 48.587 ? ? ? N33  B13 49  
B13 O34  O34  O  0 1 N N N 29.343 128.083 50.888 ? ? ? O34  B13 50  
B13 C26  C26  C  0 1 N N N 31.970 122.558 48.127 ? ? ? C26  B13 51  
B13 C27  C27  C  0 1 N N N 30.598 122.120 48.605 ? ? ? C27  B13 52  
B13 N29  N29  N  0 1 N N N 29.972 121.180 47.922 ? ? ? N29  B13 53  
B13 O28  O28  O  0 1 N N N 30.091 122.637 49.627 ? ? ? O28  B13 54  
B13 C25  C25  C  0 1 N N N 31.031 124.574 46.786 ? ? ? C25  B13 55  
B13 C20  C20  C  0 1 N N N 33.909 125.657 46.402 ? ? ? C20  B13 56  
B13 N21  N21  N  0 1 N N N 34.469 124.427 48.464 ? ? ? N21  B13 57  
B13 N24  N24  N  0 1 N N N 35.813 123.427 46.625 ? ? ? N24  B13 58  
B13 CO   CO   CO 0 0 N N N 36.274 124.152 48.236 ? ? ? CO   B13 59  
B13 C16  C16  C  0 1 N N N 36.460 122.880 45.611 ? ? ? C16  B13 60  
B13 C15  C15  C  0 1 N N N 37.884 122.826 45.553 ? ? ? C15  B13 61  
B13 C53  C53  C  0 1 N N N 38.567 122.238 44.337 ? ? ? C53  B13 62  
B13 C14  C14  C  0 1 N N N 38.627 123.296 46.639 ? ? ? C14  B13 63  
B13 N23  N23  N  0 1 N N N 38.113 123.793 47.830 ? ? ? N23  B13 64  
B13 C13  C13  C  0 1 N N S 40.174 123.339 46.730 ? ? ? C13  B13 65  
B13 C48  C48  C  0 1 N N N 40.705 124.545 45.888 ? ? ? C48  B13 66  
B13 C49  C49  C  0 1 N N N 41.661 124.203 44.732 ? ? ? C49  B13 67  
B13 C50  C50  C  0 1 N N N 42.236 125.483 44.146 ? ? ? C50  B13 68  
B13 N52  N52  N  0 1 N N N 43.486 125.739 44.413 ? ? ? N52  B13 69  
B13 O51  O51  O  0 1 N N N 41.560 126.232 43.427 ? ? ? O51  B13 70  
B13 C12  C12  C  0 1 N N N 40.496 123.471 48.223 ? ? ? C12  B13 71  
B13 C46  C46  C  0 1 N N N 40.784 122.017 48.776 ? ? ? C46  B13 72  
B13 C47  C47  C  0 1 N N N 41.758 124.304 48.681 ? ? ? C47  B13 73  
B13 C11  C11  C  0 1 N N N 39.129 123.962 48.727 ? ? ? C11  B13 74  
B13 C10  C10  C  0 1 N N N 38.950 124.472 49.980 ? ? ? C10  B13 75  
B13 C9   C9   C  0 1 N N N 37.763 124.829 50.543 ? ? ? C9   B13 76  
B13 N22  N22  N  0 1 N N N 36.546 124.654 50.019 ? ? ? N22  B13 77  
B13 C8   C8   C  0 1 N N S 37.761 125.491 51.904 ? ? ? C8   B13 78  
B13 C41  C41  C  0 1 N N N 37.827 127.046 51.722 ? ? ? C41  B13 79  
B13 C42  C42  C  0 1 N N N 39.151 127.790 51.773 ? ? ? C42  B13 80  
B13 C43  C43  C  0 1 N N N 38.920 129.199 51.213 ? ? ? C43  B13 81  
B13 N45  N45  N  0 1 N N N 39.212 130.162 52.039 ? ? ? N45  B13 82  
B13 O44  O44  O  0 1 N N N 38.504 129.396 50.052 ? ? ? O44  B13 83  
B13 C7   C7   C  0 1 N N S 36.339 125.109 52.410 ? ? ? C7   B13 84  
B13 C6   C6   C  0 1 N N N 35.590 124.881 51.037 ? ? ? C6   B13 85  
B13 C36  C36  C  0 1 N N N 35.842 125.992 53.627 ? ? ? C36  B13 86  
B13 C37  C37  C  0 1 N N N 36.515 123.634 52.960 ? ? ? C37  B13 87  
B13 C38  C38  C  0 1 N N N 36.918 123.383 54.379 ? ? ? C38  B13 88  
B13 O39  O39  O  0 1 N N N 36.147 122.698 55.082 ? ? ? O39  B13 89  
B13 N40  N40  N  0 1 N N N 38.025 123.864 54.882 ? ? ? N40  B13 90  
B13 HO4  HO4  H  0 1 N N N 37.479 127.944 39.235 ? ? ? HO4  B13 91  
B13 H3R  H3R  H  0 1 N N N 34.695 127.123 35.996 ? ? ? H3R  B13 92  
B13 H5R  H5R  H  0 1 N N N 37.608 126.771 33.973 ? ? ? H5R  B13 93  
B13 HO8R HO8R H  0 0 N N N 34.860 127.265 32.953 ? ? ? HO8R B13 94  
B13 H1R  H1R  H  0 1 N N N 35.087 130.419 33.978 ? ? ? H1R  B13 95  
B13 H2B  H2B  H  0 1 N N N 36.340 130.730 37.485 ? ? ? H2B  B13 96  
B13 H4B  H4B  H  0 1 N N N 36.977 135.640 36.504 ? ? ? H4B  B13 97  
B13 HO5B HO5B H  0 0 N N N 36.230 137.478 35.039 ? ? ? HO5B B13 98  
B13 H6B  H6B  H  0 1 N N N 34.964 135.078 32.683 ? ? ? H6B  B13 99  
B13 H7B  H7B  H  0 1 N N N 34.604 132.669 33.145 ? ? ? H7B  B13 100 
B13 H2R  H2R  H  0 1 N N N 33.621 128.845 35.064 ? ? ? H2R  B13 101 
B13 HO7R HO7R H  0 0 N N N 34.014 129.844 37.398 ? ? ? HO7R B13 102 
B13 H2P  H2P  H  0 1 N N N 37.787 125.743 38.706 ? ? ? H2P  B13 103 
B13 H3P1 1H3P H  0 0 N N N 36.179 125.051 36.247 ? ? ? H3P1 B13 104 
B13 H3P2 2H3P H  0 0 N N N 37.731 125.945 36.392 ? ? ? H3P2 B13 105 
B13 H3P3 3H3P H  0 0 N N N 37.702 124.158 36.578 ? ? ? H3P3 B13 106 
B13 H1P1 1H1P H  0 0 N N N 36.045 123.311 38.138 ? ? ? H1P1 B13 107 
B13 H1P2 2H1P H  0 0 N N N 37.657 123.407 38.990 ? ? ? H1P2 B13 108 
B13 HN59 HN59 H  0 0 N N N 34.999 123.947 40.188 ? ? ? HN59 B13 109 
B13 H561 1H56 H  0 0 N N N 36.528 124.506 43.287 ? ? ? H561 B13 110 
B13 H562 2H56 H  0 0 N N N 34.992 124.499 42.366 ? ? ? H562 B13 111 
B13 H551 1H55 H  0 0 N N N 34.773 122.210 42.452 ? ? ? H551 B13 112 
B13 H552 2H55 H  0 0 N N N 36.614 121.998 42.706 ? ? ? H552 B13 113 
B13 H541 1H54 H  0 0 N N N 35.564 120.238 43.706 ? ? ? H541 B13 114 
B13 H542 2H54 H  0 0 N N N 36.461 120.456 45.247 ? ? ? H542 B13 115 
B13 H543 3H54 H  0 0 N N N 34.666 120.374 45.256 ? ? ? H543 B13 116 
B13 H18  H18  H  0 1 N N N 33.874 123.772 44.454 ? ? ? H18  B13 117 
B13 H601 1H60 H  0 0 N N N 32.400 121.754 45.615 ? ? ? H601 B13 118 
B13 H602 2H60 H  0 0 N N N 33.132 121.408 43.890 ? ? ? H602 B13 119 
B13 H621 1H62 H  0 0 N N N 31.195 124.267 42.844 ? ? ? H621 B13 120 
B13 H622 2H62 H  0 0 N N N 32.932 124.155 43.124 ? ? ? H622 B13 121 
B13 H19  H19  H  0 1 N N N 33.958 122.250 47.033 ? ? ? H19  B13 122 
B13 H3   H3   H  0 1 N N N 31.572 124.413 49.904 ? ? ? H3   B13 123 
B13 H4   H4   H  0 1 N N N 34.087 125.095 50.481 ? ? ? H4   B13 124 
B13 H351 1H35 H  0 0 N N N 33.749 124.967 52.974 ? ? ? H351 B13 125 
B13 H352 2H35 H  0 0 N N N 32.618 125.864 51.905 ? ? ? H352 B13 126 
B13 H353 3H35 H  0 0 N N N 32.556 124.070 51.975 ? ? ? H353 B13 127 
B13 H301 1H30 H  0 0 N N N 32.388 126.965 49.732 ? ? ? H301 B13 128 
B13 H302 2H30 H  0 0 N N N 31.513 126.666 48.176 ? ? ? H302 B13 129 
B13 H311 1H31 H  0 0 N N N 29.719 125.538 49.550 ? ? ? H311 B13 130 
B13 H312 2H31 H  0 0 N N N 30.566 126.244 51.012 ? ? ? H312 B13 131 
B13 H331 1H33 H  0 0 N N N 29.653 127.537 47.863 ? ? ? H331 B13 132 
B13 H332 2H33 H  0 0 N N N 28.816 128.993 48.442 ? ? ? H332 B13 133 
B13 H261 1H26 H  0 0 N N N 32.181 121.996 47.205 ? ? ? H261 B13 134 
B13 H262 2H26 H  0 0 N N N 32.643 122.364 48.976 ? ? ? H262 B13 135 
B13 H291 1H29 H  0 0 N N N 30.558 120.908 47.159 ? ? ? H291 B13 136 
B13 H292 2H29 H  0 0 N N N 29.069 120.805 48.131 ? ? ? H292 B13 137 
B13 H251 1H25 H  0 0 N N N 30.084 124.686 47.334 ? ? ? H251 B13 138 
B13 H252 2H25 H  0 0 N N N 31.316 125.541 46.346 ? ? ? H252 B13 139 
B13 H253 3H25 H  0 0 N N N 30.905 123.830 45.986 ? ? ? H253 B13 140 
B13 H201 1H20 H  0 0 N N N 33.968 126.500 47.106 ? ? ? H201 B13 141 
B13 H202 2H20 H  0 0 N N N 34.854 125.578 45.845 ? ? ? H202 B13 142 
B13 H203 3H20 H  0 0 N N N 33.081 125.824 45.698 ? ? ? H203 B13 143 
B13 H16  H16  H  0 1 N N N 37.480 122.993 45.214 ? ? ? H16  B13 144 
B13 H531 1H53 H  0 0 N N N 37.829 122.095 43.534 ? ? ? H531 B13 145 
B13 H532 2H53 H  0 0 N N N 39.355 122.923 43.992 ? ? ? H532 B13 146 
B13 H533 3H53 H  0 0 N N N 39.013 121.268 44.601 ? ? ? H533 B13 147 
B13 H13  H13  H  0 1 N N N 40.660 122.440 46.322 ? ? ? H13  B13 148 
B13 H481 1H48 H  0 0 N N N 41.250 125.208 46.576 ? ? ? H481 B13 149 
B13 H482 2H48 H  0 0 N N N 39.817 124.991 45.416 ? ? ? H482 B13 150 
B13 H491 1H49 H  0 0 N N N 41.110 123.659 43.951 ? ? ? H491 B13 151 
B13 H492 2H49 H  0 0 N N N 42.481 123.576 45.111 ? ? ? H492 B13 152 
B13 H521 1H52 H  0 0 N N N 43.904 125.050 45.004 ? ? ? H521 B13 153 
B13 H522 2H52 H  0 0 N N N 43.974 126.539 44.064 ? ? ? H522 B13 154 
B13 H461 1H46 H  0 0 N N N 40.851 121.311 47.935 ? ? ? H461 B13 155 
B13 H462 2H46 H  0 0 N N N 41.734 122.017 49.331 ? ? ? H462 B13 156 
B13 H463 3H46 H  0 0 N N N 39.967 121.712 49.447 ? ? ? H463 B13 157 
B13 H471 1H47 H  0 0 N N N 42.405 124.498 47.813 ? ? ? H471 B13 158 
B13 H472 2H47 H  0 0 N N N 41.429 125.260 49.113 ? ? ? H472 B13 159 
B13 H473 3H47 H  0 0 N N N 42.319 123.734 49.436 ? ? ? H473 B13 160 
B13 H11  H11  H  0 1 N N N 38.969 124.748 49.479 ? ? ? H11  B13 161 
B13 H10  H10  H  0 1 N N N 39.836 124.605 50.583 ? ? ? H10  B13 162 
B13 H8   H8   H  0 1 N N N 38.591 125.196 52.563 ? ? ? H8   B13 163 
B13 H411 1H41 H  0 0 N N N 37.217 127.467 52.535 ? ? ? H411 B13 164 
B13 H412 2H41 H  0 0 N N N 37.505 127.186 50.680 ? ? ? H412 B13 165 
B13 H421 1H42 H  0 0 N N N 39.903 127.263 51.167 ? ? ? H421 B13 166 
B13 H422 2H42 H  0 0 N N N 39.520 127.845 52.808 ? ? ? H422 B13 167 
B13 H451 1H45 H  0 0 N N N 39.042 131.044 51.600 ? ? ? H451 B13 168 
B13 H452 2H45 H  0 0 N N N 39.554 130.038 52.970 ? ? ? H452 B13 169 
B13 H361 1H36 H  0 0 N N N 35.727 125.357 54.518 ? ? ? H361 B13 170 
B13 H362 2H36 H  0 0 N N N 36.580 126.782 53.832 ? ? ? H362 B13 171 
B13 H363 3H36 H  0 0 N N N 34.874 126.450 53.376 ? ? ? H363 B13 172 
B13 H371 1H37 H  0 0 N N N 35.535 123.150 52.837 ? ? ? H371 B13 173 
B13 H372 2H37 H  0 0 N N N 37.374 123.255 52.386 ? ? ? H372 B13 174 
B13 H401 1H40 H  0 0 N N N 38.102 123.580 55.838 ? ? ? H401 B13 175 
B13 H402 2H40 H  0 0 N N N 38.689 124.426 54.389 ? ? ? H402 B13 176 
B13 H4R  H4R  H  0 1 N N N 37.000 127.279 34.505 ? ? ? H4R  B13 177 
B13 H1   H1   H  0 1 N N N 37.626 126.763 33.978 ? ? ? H1   B13 178 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
B13 O5  P    DOUB N N 1   
B13 P   O2   SING N N 2   
B13 P   O3   SING N N 3   
B13 P   O4   SING N N 4   
B13 O4  HO4  SING N N 5   
B13 O2  C3R  SING N N 6   
B13 C3R C4R  SING N N 7   
B13 C3R C2R  SING N N 8   
B13 C3R H3R  SING N N 9   
B13 C4R H4R  SING N N 10  
B13 C4R C5R  SING N N 11  
B13 C4R O6R  SING N N 12  
B13 C5R H1   SING N N 13  
B13 C5R O8R  SING N N 14  
B13 C5R H5R  SING N N 15  
B13 O8R HO8R SING N N 16  
B13 O6R C1R  SING N N 17  
B13 C1R N1B  SING N N 18  
B13 C1R C2R  SING N N 19  
B13 C1R H1R  SING N N 20  
B13 N1B C8B  SING Y N 21  
B13 N1B C2B  SING Y N 22  
B13 C2B N3B  DOUB Y N 23  
B13 C2B H2B  SING N N 24  
B13 N3B C9B  SING Y N 25  
B13 C9B C8B  DOUB Y N 26  
B13 C9B C4B  SING Y N 27  
B13 C4B C5B  DOUB Y N 28  
B13 C4B H4B  SING N N 29  
B13 C5B C6B  SING Y N 30  
B13 C5B O5B  SING N N 31  
B13 O5B HO5B SING N N 32  
B13 C6B C7B  DOUB Y N 33  
B13 C6B H6B  SING N N 34  
B13 C7B C8B  SING Y N 35  
B13 C7B H7B  SING N N 36  
B13 C2R O7R  SING N N 37  
B13 C2R H2R  SING N N 38  
B13 O7R HO7R SING N N 39  
B13 O3  C2P  SING N N 40  
B13 C2P C3P  SING N N 41  
B13 C2P C1P  SING N N 42  
B13 C2P H2P  SING N N 43  
B13 C3P H3P1 SING N N 44  
B13 C3P H3P2 SING N N 45  
B13 C3P H3P3 SING N N 46  
B13 C1P N59  SING N N 47  
B13 C1P H1P1 SING N N 48  
B13 C1P H1P2 SING N N 49  
B13 N59 C57  SING N N 50  
B13 N59 HN59 SING N N 51  
B13 C57 O58  DOUB N N 52  
B13 C57 C56  SING N N 53  
B13 C56 C55  SING N N 54  
B13 C56 H561 SING N N 55  
B13 C56 H562 SING N N 56  
B13 C55 C17  SING N N 57  
B13 C55 H551 SING N N 58  
B13 C55 H552 SING N N 59  
B13 C17 C54  SING N N 60  
B13 C17 C18  SING N N 61  
B13 C17 C16  SING N N 62  
B13 C54 H541 SING N N 63  
B13 C54 H542 SING N N 64  
B13 C54 H543 SING N N 65  
B13 C18 C60  SING N N 66  
B13 C18 C19  SING N N 67  
B13 C18 H18  SING N N 68  
B13 C60 C61  SING N N 69  
B13 C60 H601 SING N N 70  
B13 C60 H602 SING N N 71  
B13 C61 N62  SING N N 72  
B13 C61 O63  DOUB N N 73  
B13 N62 H621 SING N N 74  
B13 N62 H622 SING N N 75  
B13 C19 N24  SING N N 76  
B13 C19 C1   SING N N 77  
B13 C19 H19  SING N N 78  
B13 C1  C20  SING N N 79  
B13 C1  C2   SING N N 80  
B13 C1  N21  SING N N 81  
B13 C2  C25  SING N N 82  
B13 C2  C26  SING N N 83  
B13 C2  C3   SING N N 84  
B13 C3  C30  SING N N 85  
B13 C3  C4   SING N N 86  
B13 C3  H3   SING N N 87  
B13 C4  N21  SING N N 88  
B13 C4  C5   SING N N 89  
B13 C4  H4   SING N N 90  
B13 C5  C6   DOUB N N 91  
B13 C5  C35  SING N N 92  
B13 C35 H351 SING N N 93  
B13 C35 H352 SING N N 94  
B13 C35 H353 SING N N 95  
B13 C30 C31  SING N N 96  
B13 C30 H301 SING N N 97  
B13 C30 H302 SING N N 98  
B13 C31 C32  SING N N 99  
B13 C31 H311 SING N N 100 
B13 C31 H312 SING N N 101 
B13 C32 N33  SING N N 102 
B13 C32 O34  DOUB N N 103 
B13 N33 H331 SING N N 104 
B13 N33 H332 SING N N 105 
B13 C26 C27  SING N N 106 
B13 C26 H261 SING N N 107 
B13 C26 H262 SING N N 108 
B13 C27 N29  SING N N 109 
B13 C27 O28  DOUB N N 110 
B13 N29 H291 SING N N 111 
B13 N29 H292 SING N N 112 
B13 C25 H251 SING N N 113 
B13 C25 H252 SING N N 114 
B13 C25 H253 SING N N 115 
B13 C20 H201 SING N N 116 
B13 C20 H202 SING N N 117 
B13 C20 H203 SING N N 118 
B13 N21 CO   SING N N 119 
B13 N24 C16  SING N N 120 
B13 N24 CO   SING N N 121 
B13 CO  N23  SING N N 122 
B13 CO  N22  SING N N 123 
B13 C16 C15  SING N N 124 
B13 C16 H16  SING N N 125 
B13 C15 C53  SING N N 126 
B13 C15 C14  DOUB N N 127 
B13 C53 H531 SING N N 128 
B13 C53 H532 SING N N 129 
B13 C53 H533 SING N N 130 
B13 C14 C13  SING N N 131 
B13 C14 N23  SING N N 132 
B13 N23 C11  SING N N 133 
B13 C13 C48  SING N N 134 
B13 C13 C12  SING N N 135 
B13 C13 H13  SING N N 136 
B13 C48 C49  SING N N 137 
B13 C48 H481 SING N N 138 
B13 C48 H482 SING N N 139 
B13 C49 C50  SING N N 140 
B13 C49 H491 SING N N 141 
B13 C49 H492 SING N N 142 
B13 C50 O51  DOUB N N 143 
B13 C50 N52  SING N N 144 
B13 N52 H521 SING N N 145 
B13 N52 H522 SING N N 146 
B13 C12 C47  SING N N 147 
B13 C12 C11  SING N N 148 
B13 C12 C46  SING N N 149 
B13 C46 H461 SING N N 150 
B13 C46 H462 SING N N 151 
B13 C46 H463 SING N N 152 
B13 C47 H471 SING N N 153 
B13 C47 H472 SING N N 154 
B13 C47 H473 SING N N 155 
B13 C11 C10  SING N N 156 
B13 C11 H11  SING N N 157 
B13 C10 C9   DOUB N N 158 
B13 C10 H10  SING N N 159 
B13 C9  N22  SING N N 160 
B13 C9  C8   SING N N 161 
B13 N22 C6   SING N N 162 
B13 C8  C41  SING N N 163 
B13 C8  C7   SING N N 164 
B13 C8  H8   SING N N 165 
B13 C41 C42  SING N N 166 
B13 C41 H411 SING N N 167 
B13 C41 H412 SING N N 168 
B13 C42 C43  SING N N 169 
B13 C42 H421 SING N N 170 
B13 C42 H422 SING N N 171 
B13 C43 O44  DOUB N N 172 
B13 C43 N45  SING N N 173 
B13 N45 H451 SING N N 174 
B13 N45 H452 SING N N 175 
B13 C7  C6   SING N N 176 
B13 C7  C37  SING N N 177 
B13 C7  C36  SING N N 178 
B13 C36 H361 SING N N 179 
B13 C36 H362 SING N N 180 
B13 C36 H363 SING N N 181 
B13 C37 C38  SING N N 182 
B13 C37 H371 SING N N 183 
B13 C37 H372 SING N N 184 
B13 C38 N40  SING N N 185 
B13 C38 O39  DOUB N N 186 
B13 N40 H401 SING N N 187 
B13 N40 H402 SING N N 188 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
B13 InChI            InChI                1.02b 
;InChI=1/C60H88N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39-40,49-52,54-55,74-75,83H,11-13,15-19,21,23-26H2,1-9H3,(H2,61,76)(H2,62,77)(H2,63,78)(H2,64,79)(H2,65,80)(H2,66,81)(H,67,82)(H,84,85);/q-4;+4/b36-22-,48-29-,53-30-;/t28-,32-,33-,34-,35+,39-,40+,49-,50-,51-,52+,54-,55+,57-,58+,59+,60+;/m1./s1/f/h67,84H,61-66H2;/rC60H88CoN13O15P/c1-28(88-90(85,86)89-51-39(26-75)87-55(50(51)84)70-27-69-36-20-31(76)10-14-37(36)70)25-68-47(83)18-19-57(6)35(21-44(65)80)54-60(9)59(8,24-46(67)82)34(13-17-43(64)79)49-30(3)53-58(7,23-45(66)81)32(11-15-41(62)77)38-22-40-56(4,5)33(12-16-42(63)78)48-29(2)52(57)73(54)61(71(38)53,72(40)48)74(49)60/h10,14,20,22,27-28,32-35,39-40,49-52,54-55,75-76,84H,11-13,15-19,21,23-26H2,1-9H3,(H2,62,77)(H2,63,78)(H2,64,79)(H2,65,80)(H2,66,81)(H2,67,82)(H,68,83)(H,85,86)/t28-,32-,33-,34-,35+,39-,40+,49-,50-,51-,52+,54-,55+,57-,58+,59+,60+/m1/s1/f/h68,85H,62-67H2
;
B13 InChIKey         InChI                1.02b QJVWXASLTDBQFK-OBNQKEDQDZ 
B13 SMILES_CANONICAL CACTVS               3.341 
;C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3[C@H]1C(=C4[C@@H](CCC(N)=O)C(C)(C)[C@@H]5C=C6[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)C7=C(C)[C@@H]8[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)N8[Co@@]3(N45)N67)C)O[P@](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(O)ccc%10%11
;
B13 SMILES           CACTVS               3.341 
C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2N3[CH]1C(=C4[CH](CCC(N)=O)C(C)(C)[CH]5C=C6[CH](CCC(N)=O)[C](C)(CC(N)=O)C7=C(C)[CH]8[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]2(C)N8[Co]3(N45)N67)C)O[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(O)ccc%10%11 
B13 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 
CC1=C2[C@@]([C@@H](C3=CC4C([C@@H](C5=C(C6[C@]([C@H]([C@H]7N6[Co](N45)(N32)N8C1[C@H]([C@]([C@]78C)(C)CC(=O)N)CCC(=O)N)CC(=O)N)(C)CCC(=O)NC[C@@H](C)O[P@@](=O)(O)O[C@@H]9[C@H](O[C@@H]([C@@H]9O)n1cnc2c1ccc(c2)O)CO)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N 
B13 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C2C(C(C3=CC4C(C(C5=C(C6C(C(C7N6[Co](N45)(N32)N8C1C(C(C78C)(C)CC(=O)N)CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)(O)OC9C(OC(C9O)n1cnc2c1ccc(c2)O)CO)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N 
# 
