data_A1BER
# 
_chem_comp.id                                    A1BER 
_chem_comp.name                                  ethynyl-3-methylbenzene-cobalamin 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C71 H96 Co N13 O14 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},11~{S},13~{R},14~{S},15~{S},17~{S},18~{R},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(3-methylphenyl)ethynyl]-2,22,23,24-tetraza-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracos-6-en-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate" 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     2024-11-01 
_chem_comp.pdbx_modified_date                    2025-09-19 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1445.508 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BER 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9E5K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1BER C4   C1   C  0 1 N N N N N N -6.387  -2.654 5.991  -2.167  -2.849 0.292  C4   A1BER 1   
A1BER C3   C2   C  0 1 N N S N N N -6.244  -3.935 5.192  -1.375  -3.533 1.362  C3   A1BER 2   
A1BER C2   C3   C  0 1 N N S N N N -7.743  -4.310 5.023  -1.020  -2.404 2.352  C2   A1BER 3   
A1BER C1   C4   C  0 1 N N R N N N -8.441  -3.769 6.323  -1.308  -1.140 1.526  C1   A1BER 4   
A1BER NB1  N1   N  0 1 Y N N N N N -8.709  -3.715 11.596 9.078   -1.577 -0.298 NB1  A1BER 5   
A1BER CB2  C5   C  0 1 Y N N N N N -9.062  -2.888 10.574 9.097   -2.105 0.956  CB2  A1BER 6   
A1BER NB3  N2   N  0 1 Y N N N N N -8.072  -2.685 9.721  10.313  -2.428 1.287  NB3  A1BER 7   
A1BER C01  C6   C  0 1 N N N N N N -5.699  4.086  2.479  -8.586  -3.947 4.209  C01  A1BER 8   
A1BER C10  C7   C  0 1 N N N N N N -7.091  0.787  9.866  -4.614  0.728  -2.787 C10  A1BER 9   
A1BER C11  C8   C  0 1 N N N N N N -8.468  0.608  9.894  -4.442  1.692  -1.805 C11  A1BER 10  
A1BER C12  C9   C  0 1 N N N N N N -9.379  1.594  10.589 -4.932  3.107  -2.034 C12  A1BER 11  
A1BER C13  C10  C  0 1 N N S N N N -10.772 0.870  10.443 -4.477  3.825  -0.771 C13  A1BER 12  
A1BER C14  C11  C  0 1 N N N N N N -10.516 -0.043 9.237  -3.751  2.724  -0.013 C14  A1BER 13  
A1BER C15  C12  C  0 1 N N N N N N -11.499 -0.778 8.566  -3.062  3.095  1.113  C15  A1BER 14  
A1BER C16  C13  C  0 1 N N N N N N -11.144 -1.770 7.577  -2.474  2.062  1.846  C16  A1BER 15  
A1BER C17  C14  C  0 1 N N R N N N -12.099 -2.653 6.718  -1.734  2.112  3.155  C17  A1BER 16  
A1BER C18  C15  C  0 1 N N R N N N -11.105 -3.795 6.294  -0.914  0.794  3.101  C18  A1BER 17  
A1BER C19  C16  C  0 1 N N R N N N -9.785  -3.023 6.168  -1.970  -0.073 2.371  C19  A1BER 18  
A1BER C1L  C17  C  0 1 N N N N N N -8.071  0.045  6.642  -4.952  -0.552 0.866  C1L  A1BER 19  
A1BER C20  C18  C  0 1 N N N N N N -8.611  -4.812 7.415  -0.044  -0.627 0.844  C20  A1BER 20  
A1BER C25  C19  C  0 1 N N N N N N -8.025  -5.829 4.841  0.451   -2.473 2.747  C25  A1BER 21  
A1BER C26  C20  C  0 1 N N N N N N -8.117  -3.393 3.837  -1.916  -2.468 3.582  C26  A1BER 22  
A1BER C27  C21  C  0 1 N N N N N N -7.261  -3.567 2.591  -1.705  -3.782 4.290  C27  A1BER 23  
A1BER C2L  C22  C  0 1 N N N N N N -7.717  1.107  6.083  -5.964  -0.837 1.389  C2L  A1BER 24  
A1BER C30  C23  C  0 1 N N N N N N -5.281  -4.974 5.795  -0.105  -4.135 0.762  C30  A1BER 25  
A1BER C31  C24  C  0 1 N N N N N N -4.613  -5.913 4.785  -0.436  -5.480 0.112  C31  A1BER 26  
A1BER C32  C25  C  0 1 N N N N N N -3.892  -7.055 5.492  0.820   -6.305 -0.004 C32  A1BER 27  
A1BER C35  C26  C  0 1 N N N N N N -3.979  -2.085 5.512  -2.613  -4.746 -1.265 C35  A1BER 28  
A1BER C36  C27  C  0 1 N N N N N N -2.758  -0.209 7.755  -2.604  -3.426 -3.856 C36  A1BER 29  
A1BER C37  C28  C  0 1 N N N N N N -4.518  1.429  6.947  -4.872  -3.858 -2.881 C37  A1BER 30  
A1BER C38  C29  C  0 1 N N N N N N -3.598  2.568  7.277  -5.500  -4.150 -4.219 C38  A1BER 31  
A1BER C3L  C30  C  0 1 Y N N N N N -7.279  2.435  5.621  -7.198  -1.185 2.026  C3L  A1BER 32  
A1BER C41  C31  C  0 1 N N N N N N -3.972  -0.664 10.277 -3.429  -1.188 -4.920 C41  A1BER 33  
A1BER C42  C32  C  0 1 N N N N N N -4.640  -0.760 11.630 -4.028  0.043  -5.603 C42  A1BER 34  
A1BER C43  C33  C  0 1 N N N N N N -3.936  -1.766 12.484 -3.277  0.325  -6.879 C43  A1BER 35  
A1BER C46  C34  C  0 1 N N N N N N -9.306  2.848  9.689  -6.450  3.141  -2.163 C46  A1BER 36  
A1BER C47  C35  C  0 1 N N N N N N -8.840  1.957  11.981 -4.269  3.707  -3.269 C47  A1BER 37  
A1BER C48  C36  C  0 1 N N N N N N -11.223 -0.068 11.600 -3.513  4.956  -1.115 C48  A1BER 38  
A1BER C49  C37  C  0 1 N N N N N N -11.940 0.613  12.789 -4.305  6.174  -1.594 C49  A1BER 39  
A1BER C4L  C38  C  0 1 Y N N N N N -6.708  2.647  4.337  -7.292  -2.355 2.781  C4L  A1BER 40  
A1BER C5   C39  C  0 1 N N N N N N -5.282  -1.724 6.219  -2.677  -3.302 -0.865 C5   A1BER 41  
A1BER C50  C40  C  0 1 N N N N N N -12.834 1.747  12.315 -3.358  7.313  -1.870 C50  A1BER 42  
A1BER C53  C41  C  0 1 N N N N N N -12.956 -0.442 8.838  -2.977  4.529  1.552  C53  A1BER 43  
A1BER C54  C42  C  0 1 N N N N N N -12.604 -1.759 5.542  -2.708  2.093  4.326  C54  A1BER 44  
A1BER C55  C43  C  0 1 N N N N N N -13.330 -3.317 7.384  -0.818  3.325  3.216  C55  A1BER 45  
A1BER C56  C44  C  0 1 N N N N N N -12.943 -3.949 8.722  0.191   3.259  2.067  C56  A1BER 46  
A1BER C57  C45  C  0 1 N N N N N N -14.185 -4.328 9.500  1.150   4.417  2.174  C57  A1BER 47  
A1BER C5L  C46  C  0 1 Y N N N N N -6.301  3.893  3.887  -8.483  -2.684 3.393  C5L  A1BER 48  
A1BER C6   C47  C  0 1 N N N N N N -5.309  -0.884 7.323  -3.268  -2.332 -1.701 C6   A1BER 49  
A1BER C60  C48  C  0 1 N N N N N N -11.510 -4.568 4.999  -0.652  0.260  4.503  C60  A1BER 50  
A1BER C61  C49  C  0 1 N N N N N N -11.721 -6.071 5.199  0.366   1.133  5.190  C61  A1BER 51  
A1BER C6L  C50  C  0 1 Y N N N N N -6.452  4.990  4.732  -9.585  -1.858 3.259  C6L  A1BER 52  
A1BER C7   C51  C  0 1 N N S N N N -4.244  0.148  7.783  -3.756  -2.830 -3.056 C7   A1BER 53  
A1BER C7L  C52  C  0 1 Y N N N N N -6.992  4.846  5.986  -9.499  -0.697 2.512  C7L  A1BER 54  
A1BER C8   C53  C  0 1 N N S N N N -4.651  0.307  9.274  -4.280  -1.565 -3.714 C8   A1BER 55  
A1BER C8L  C54  C  0 1 Y N N N N N -7.389  3.591  6.426  -8.311  -0.353 1.900  C8L  A1BER 56  
A1BER C9   C55  C  0 1 N N N N N N -6.142  -0.008 9.246  -4.122  -0.540 -2.610 C9   A1BER 57  
A1BER CB4  C56  C  0 1 Y N N N N N -5.715  -3.609 9.711  12.538  -2.262 0.090  CB4  A1BER 58  
A1BER CB5  C57  C  0 1 Y N N N N N -4.834  -4.414 10.449 13.115  -1.858 -1.081 CB5  A1BER 59  
A1BER CB6  C58  C  0 1 Y N N N N N -5.238  -5.041 11.641 12.345  -1.314 -2.099 CB6  A1BER 60  
A1BER CB7  C59  C  0 1 Y N N N N N -6.545  -4.882 12.127 10.980  -1.186 -1.950 CB7  A1BER 61  
A1BER CB8  C60  C  0 1 Y N N N N N -7.402  -4.072 11.377 10.377  -1.584 -0.765 CB8  A1BER 62  
A1BER CB9  C61  C  0 1 Y N N N N N -7.013  -3.446 10.198 11.158  -2.129 0.268  CB9  A1BER 63  
A1BER CR1  C62  C  0 1 N N S N N N -9.550  -4.173 12.671 7.898   -1.095 -1.020 CR1  A1BER 64  
A1BER CR2  C63  C  0 1 N N R N N N -10.301 -5.416 12.112 7.743   0.427  -0.815 CR2  A1BER 65  
A1BER CR3  C64  C  0 1 N N S N N N -11.614 -5.386 12.852 6.205   0.585  -0.669 CR3  A1BER 66  
A1BER CR4  C65  C  0 1 N N R N N N -11.875 -3.902 12.937 5.841   -0.734 0.057  CR4  A1BER 67  
A1BER CR5  C66  C  0 1 N N N N N N -12.544 -3.482 14.193 4.382   -1.106 -0.216 CR5  A1BER 68  
A1BER N21  N3   N  0 1 N N N N N N -7.489  -2.660 6.689  -2.325  -1.508 0.547  N21  A1BER 69  
A1BER N22  N4   N  0 1 N N N N N N -6.405  -0.805 8.199  -3.536  -1.046 -1.510 N22  A1BER 70  
A1BER N23  N5   N  0 1 N N N N N N -9.145  -0.148 9.024  -3.873  1.537  -0.619 N23  A1BER 71  
A1BER N24  N6   N  0 1 N N N N N N -9.889  -2.058 7.292  -2.586  0.830  1.391  N24  A1BER 72  
A1BER N29  N7   N  0 1 N N N N N N -7.158  -4.792 2.147  -2.397  -4.061 5.412  N29  A1BER 73  
A1BER N34  N8   N  0 1 N N N N N N -3.049  -6.666 6.459  0.770   -7.536 -0.551 N34  A1BER 74  
A1BER N40  N9   N  0 1 N N N N N N -2.880  3.074  6.272  -6.585  -4.946 -4.294 N40  A1BER 75  
A1BER N45  N10  N  0 1 N N N N N N -4.622  -2.239 13.503 -3.632  1.370  -7.653 N45  A1BER 76  
A1BER N52  N11  N  0 1 N N N N N N -14.016 1.451  11.789 -3.822  8.461  -2.402 N52  A1BER 77  
A1BER N59  N12  N  0 1 N N N N N N -14.652 -5.548 9.421  2.192   4.510  1.325  N59  A1BER 78  
A1BER N63  N13  N  0 1 N N N N N N -11.699 -6.799 4.079  0.590   0.994  6.512  N63  A1BER 79  
A1BER O28  O1   O  0 1 N N N N N N -6.543  -2.655 2.127  -0.913  -4.587 3.849  O28  A1BER 80  
A1BER O33  O2   O  0 1 N N N N N N -4.316  -8.211 5.487  1.876   -5.861 0.394  O33  A1BER 81  
A1BER O39  O3   O  0 1 N N N N N N -3.747  3.177  8.365  -5.030  -3.668 -5.228 O39  A1BER 82  
A1BER O44  O4   O  0 1 N N N N N N -2.696  -1.829 12.454 -2.353  -0.388 -7.209 O44  A1BER 83  
A1BER O51  O5   O  0 1 N N N N N N -12.415 2.919  12.392 -2.178  7.196  -1.613 O51  A1BER 84  
A1BER O58  O6   O  0 1 N N N N N N -14.768 -3.491 10.173 0.983   5.266  3.024  O58  A1BER 85  
A1BER O62  O7   O  0 1 N N N N N N -11.555 -6.621 6.305  0.983   1.961  4.555  O62  A1BER 86  
A1BER OP2  O8   O  0 1 N N N N N N -12.678 -5.980 12.108 5.878   1.722  0.133  OP2  A1BER 87  
A1BER OP3  O9   O  0 1 N N N N N N -14.601 -7.344 11.632 4.940   4.109  0.711  OP3  A1BER 88  
A1BER OP4  O10  O  0 1 N N N N N N -13.828 -7.196 14.018 3.506   2.447  -0.738 OP4  A1BER 89  
A1BER OP5  O11  O  0 1 N N N N N N -12.560 -8.545 12.295 5.616   3.496  -1.642 OP5  A1BER 90  
A1BER OR6  O12  O  0 1 N N N N N N -10.573 -3.255 12.952 6.720   -1.724 -0.500 OR6  A1BER 91  
A1BER OR7  O13  O  0 1 N N N N N N -10.594 -5.291 10.725 8.413   0.850  0.375  OR7  A1BER 92  
A1BER OR8  O14  O  0 1 N N N N N N -12.953 -2.124 14.100 4.032   -2.258 0.553  OR8  A1BER 93  
A1BER P1   P1   P  0 1 N N N N N N -13.368 -7.345 12.627 4.999   2.955  -0.411 P1   A1BER 94  
A1BER CB10 C67  C  0 0 N N N N N N -3.426  -4.629 9.963  14.603  -2.004 -1.268 CB10 A1BER 95  
A1BER CB11 C68  C  0 0 N N N N N N -4.246  -5.925 12.386 13.003  -0.875 -3.381 CB11 A1BER 96  
A1BER CO1  CO1  CO 2 0 N N N N N N -8.210  -1.395 7.877  -3.327  -0.094 0.026  CO1  A1BER 97  
A1BER CPR1 C69  C  0 0 N N N N N N -15.840 -5.946 10.150 3.185   5.573  1.497  CPR1 A1BER 98  
A1BER CPR2 C70  C  0 0 N N R N N N -15.578 -6.260 11.621 4.321   5.378  0.491  CPR2 A1BER 99  
A1BER CPR3 C71  C  0 0 N N N N N N -16.854 -6.733 12.280 5.357   6.489  0.670  CPR3 A1BER 100 
A1BER H2   H2   H  0 1 N N N N N N -5.860  -3.668 4.197  -1.961  -4.302 1.853  H2   A1BER 101 
A1BER H3   H3   H  0 1 N N N N N N -10.042 -2.446 10.471 8.228   -2.237 1.584  H3   A1BER 102 
A1BER H4   H4   H  0 1 N N N N N N -6.505  4.300  1.761  -8.323  -3.733 5.245  H4   A1BER 103 
A1BER H5   H5   H  0 1 N N N N N N -4.990  4.927  2.496  -9.607  -4.327 4.164  H5   A1BER 104 
A1BER H6   H6   H  0 1 N N N N N N -5.173  3.169  2.176  -7.902  -4.695 3.808  H6   A1BER 105 
A1BER H7   H7   H  0 1 N N N N N N -6.715  1.652  10.392 -5.131  0.978  -3.704 H7   A1BER 106 
A1BER H10  H10  H  0 1 N N N N N N -11.559 1.604  10.215 -5.321  4.190  -0.196 H10  A1BER 107 
A1BER H12  H12  H  0 1 N N N N N N -11.023 -4.514 7.123  -0.014  0.895  2.526  H12  A1BER 108 
A1BER H13  H13  H  0 1 N N N N N N -9.780  -2.478 5.213  -2.701  -0.471 3.059  H13  A1BER 109 
A1BER H14  H14  H  0 1 N N N N N N -9.105  -4.355 8.285  0.363   -1.406 0.199  H14  A1BER 110 
A1BER H15  H15  H  0 1 N N N N N N -9.227  -5.641 7.037  -0.285  0.251  0.244  H15  A1BER 111 
A1BER H16  H16  H  0 1 N N N N N N -7.624  -5.195 7.713  0.694   -0.359 1.600  H16  A1BER 112 
A1BER H17  H17  H  0 1 N N N N N N -7.718  -6.371 5.748  1.072   -2.322 1.864  H17  A1BER 113 
A1BER H18  H18  H  0 1 N N N N N N -9.100  -5.984 4.668  0.667   -1.696 3.480  H18  A1BER 114 
A1BER H19  H19  H  0 1 N N N N N N -7.457  -6.206 3.978  0.666   -3.450 3.179  H19  A1BER 115 
A1BER H20  H20  H  0 1 N N N N N N -8.024  -2.349 4.171  -1.667  -1.648 4.256  H20  A1BER 116 
A1BER H21  H21  H  0 1 N N N N N N -9.162  -3.599 3.564  -2.959  -2.383 3.277  H21  A1BER 117 
A1BER H22  H22  H  0 1 N N N N N N -5.849  -5.590 6.507  0.299   -3.458 0.010  H22  A1BER 118 
A1BER H23  H23  H  0 1 N N N N N N -4.488  -4.431 6.330  0.634   -4.285 1.550  H23  A1BER 119 
A1BER H24  H24  H  0 1 N N N N N N -3.885  -5.342 4.190  -1.163  -6.011 0.725  H24  A1BER 120 
A1BER H25  H25  H  0 1 N N N N N N -5.383  -6.331 4.120  -0.852  -5.311 -0.881 H25  A1BER 121 
A1BER H26  H26  H  0 1 N N N N N N -3.214  -1.330 5.744  -2.224  -5.336 -0.436 H26  A1BER 122 
A1BER H27  H27  H  0 1 N N N N N N -3.636  -3.072 5.856  -3.613  -5.096 -1.523 H27  A1BER 123 
A1BER H28  H28  H  0 1 N N N N N N -4.147  -2.114 4.425  -1.957  -4.855 -2.129 H28  A1BER 124 
A1BER H29  H29  H  0 1 N N N N N N -2.587  -1.117 8.352  -2.882  -3.478 -4.909 H29  A1BER 125 
A1BER H30  H30  H  0 1 N N N N N N -2.444  -0.389 6.716  -1.720  -2.797 -3.744 H30  A1BER 126 
A1BER H31  H31  H  0 1 N N N N N N -2.173  0.622  8.176  -2.386  -4.428 -3.488 H31  A1BER 127 
A1BER H32  H32  H  0 1 N N N N N N -5.553  1.752  7.134  -5.628  -3.461 -2.203 H32  A1BER 128 
A1BER H33  H33  H  0 1 N N N N N N -4.398  1.182  5.882  -4.458  -4.776 -2.465 H33  A1BER 129 
A1BER H34  H34  H  0 1 N N N N N N -3.966  -1.668 9.828  -3.408  -2.020 -5.624 H34  A1BER 130 
A1BER H35  H35  H  0 1 N N N N N N -2.937  -0.325 10.431 -2.414  -0.963 -4.592 H35  A1BER 131 
A1BER H36  H36  H  0 1 N N N N N N -4.605  0.223  12.123 -5.077  -0.144 -5.833 H36  A1BER 132 
A1BER H37  H37  H  0 1 N N N N N N -5.688  -1.066 11.497 -3.950  0.902  -4.937 H37  A1BER 133 
A1BER H38  H38  H  0 1 N N N N N N -9.943  3.640  10.110 -6.901  2.733  -1.258 H38  A1BER 134 
A1BER H39  H39  H  0 1 N N N N N N -8.266  3.203  9.638  -6.780  4.170  -2.302 H39  A1BER 135 
A1BER H40  H40  H  0 1 N N N N N N -9.657  2.594  8.678  -6.755  2.543  -3.022 H40  A1BER 136 
A1BER H41  H41  H  0 1 N N N N N N -8.885  1.073  12.634 -4.476  3.079  -4.135 H41  A1BER 137 
A1BER H42  H42  H  0 1 N N N N N N -7.797  2.295  11.893 -4.665  4.708  -3.444 H42  A1BER 138 
A1BER H43  H43  H  0 1 N N N N N N -9.452  2.763  12.412 -3.192  3.765  -3.112 H43  A1BER 139 
A1BER H44  H44  H  0 1 N N N N N N -11.910 -0.816 11.178 -2.936  5.223  -0.229 H44  A1BER 140 
A1BER H45  H45  H  0 1 N N N N N N -10.327 -0.572 11.992 -2.836  4.629  -1.904 H45  A1BER 141 
A1BER H46  H46  H  0 1 N N N N N N -12.555 -0.134 13.313 -4.844  5.920  -2.507 H46  A1BER 142 
A1BER H47  H47  H  0 1 N N N N N N -11.185 1.016  13.480 -5.016  6.471  -0.823 H47  A1BER 143 
A1BER H48  H48  H  0 1 N N N N N N -6.586  1.798  3.681  -6.433  -3.002 2.886  H48  A1BER 144 
A1BER H50  H50  H  0 1 N N N N N N -13.015 0.331  9.619  -3.829  5.081  1.154  H50  A1BER 145 
A1BER H51  H51  H  0 1 N N N N N N -13.424 -0.068 7.916  -2.990  4.576  2.641  H51  A1BER 146 
A1BER H52  H52  H  0 1 N N N N N N -13.484 -1.346 9.176  -2.053  4.969  1.180  H52  A1BER 147 
A1BER H53  H53  H  0 1 N N N N N N -13.290 -0.993 5.932  -3.314  2.999  4.309  H53  A1BER 148 
A1BER H54  H54  H  0 1 N N N N N N -11.745 -1.270 5.058  -3.356  1.221  4.246  H54  A1BER 149 
A1BER H55  H55  H  0 1 N N N N N N -13.132 -2.384 4.807  -2.150  2.047  5.262  H55  A1BER 150 
A1BER H56  H56  H  0 1 N N N N N N -14.104 -2.554 7.555  -1.413  4.234  3.126  H56  A1BER 151 
A1BER H57  H57  H  0 1 N N N N N N -13.725 -4.097 6.717  -0.286  3.331  4.167  H57  A1BER 152 
A1BER H58  H58  H  0 1 N N N N N N -12.341 -4.851 8.537  0.745   2.322  2.123  H58  A1BER 153 
A1BER H59  H59  H  0 1 N N N N N N -12.354 -3.228 9.307  -0.338  3.313  1.115  H59  A1BER 154 
A1BER H61  H61  H  0 1 N N N N N N -10.714 -4.429 4.252  -1.580  0.266  5.073  H61  A1BER 155 
A1BER H62  H62  H  0 1 N N N N N N -12.448 -4.136 4.620  -0.271  -0.760 4.438  H62  A1BER 156 
A1BER H63  H63  H  0 1 N N N N N N -6.140  5.968  4.396  -10.516 -2.120 3.740  H63  A1BER 157 
A1BER H64  H64  H  0 1 N N N N N N -7.108  5.707  6.628  -10.362 -0.056 2.411  H64  A1BER 158 
A1BER H65  H65  H  0 1 N N N N N N -4.489  1.347  9.595  -5.324  -1.670 -3.989 H65  A1BER 159 
A1BER H66  H66  H  0 1 N N N N N N -7.797  3.494  7.421  -8.244  0.556  1.320  H66  A1BER 160 
A1BER H68  H68  H  0 1 N N N N N N -5.399  -3.131 8.796  13.146  -2.684 0.876  H68  A1BER 161 
A1BER H69  H69  H  0 1 N N N N N N -6.873  -5.363 13.037 10.385  -0.762 -2.746 H69  A1BER 162 
A1BER H70  H70  H  0 1 N N N N N N -8.968  -4.447 13.564 7.998   -1.319 -2.082 H70  A1BER 163 
A1BER H71  H71  H  0 1 N N N N N N -9.741  -6.335 12.340 8.109   0.974  -1.683 H71  A1BER 164 
A1BER H72  H72  H  0 1 N N N N N N -11.511 -5.826 13.855 5.722   0.643  -1.644 H72  A1BER 165 
A1BER H73  H73  H  0 1 N N N N N N -12.461 -3.575 12.066 6.013   -0.636 1.129  H73  A1BER 166 
A1BER H74  H74  H  0 1 N N N N N N -13.426 -4.116 14.365 3.737   -0.273 0.064  H74  A1BER 167 
A1BER H75  H75  H  0 1 N N N N N N -11.843 -3.594 15.033 4.255   -1.324 -1.276 H75  A1BER 168 
A1BER H76  H76  H  0 1 N N N N N N -6.499  -5.009 1.427  -3.031  -3.416 5.765  H76  A1BER 169 
A1BER H77  H77  H  0 1 N N N N N N -7.739  -5.512 2.527  -2.262  -4.906 5.868  H77  A1BER 170 
A1BER H78  H78  H  0 1 N N N N N N -2.769  -7.313 7.169  -0.075  -7.891 -0.869 H78  A1BER 171 
A1BER H79  H79  H  0 1 N N N N N N -2.700  -5.729 6.471  1.579   -8.066 -0.626 H79  A1BER 172 
A1BER H80  H80  H  0 1 N N N N N N -2.439  3.966  6.372  -6.961  -5.332 -3.488 H80  A1BER 173 
A1BER H81  H81  H  0 1 N N N N N N -2.783  2.561  5.419  -6.989  -5.135 -5.156 H81  A1BER 174 
A1BER H82  H82  H  0 1 N N N N N N -4.145  -2.660 14.275 -4.371  1.940  -7.388 H82  A1BER 175 
A1BER H83  H83  H  0 1 N N N N N N -5.620  -2.177 13.506 -3.149  1.552  -8.474 H83  A1BER 176 
A1BER H84  H84  H  0 1 N N N N N N -14.604 2.180  11.438 -3.203  9.167  -2.647 H84  A1BER 177 
A1BER H85  H85  H  0 1 N N N N N N -14.319 0.499  11.744 -4.774  8.582  -2.540 H85  A1BER 178 
A1BER H86  H86  H  0 1 N N N N N N -14.181 -6.218 8.847  2.285   3.872  0.600  H86  A1BER 179 
A1BER H87  H87  H  0 1 N N N N N N -11.549 -7.787 4.127  0.096   0.332  7.021  H87  A1BER 180 
A1BER H88  H88  H  0 1 N N N N N N -11.832 -6.356 3.192  1.245   1.556  6.955  H88  A1BER 181 
A1BER H89  H89  H  0 1 N N N N N N -13.523 -7.933 14.534 3.040   2.080  0.025  H89  A1BER 182 
A1BER H90  H90  H  0 1 N N N N N N -11.051 -6.068 10.426 9.367   0.690  0.367  H90  A1BER 183 
A1BER H91  H91  H  0 1 N N N N N N -13.380 -1.865 14.908 3.119   -2.551 0.430  H91  A1BER 184 
A1BER H92  H92  H  0 1 N N N N N N -2.770  -3.852 10.383 14.820  -2.978 -1.707 H92  A1BER 185 
A1BER H93  H93  H  0 1 N N N N N N -3.074  -5.620 10.286 14.965  -1.218 -1.930 H93  A1BER 186 
A1BER H94  H94  H  0 1 N N N N N N -3.405  -4.573 8.865  15.101  -1.922 -0.301 H94  A1BER 187 
A1BER H95  H95  H  0 1 N N N N N N -3.690  -5.319 13.117 13.020  -1.707 -4.085 H95  A1BER 188 
A1BER H96  H96  H  0 1 N N N N N N -4.790  -6.724 12.911 12.441  -0.046 -3.812 H96  A1BER 189 
A1BER H97  H97  H  0 1 N N N N N N -3.542  -6.371 11.668 14.024  -0.553 -3.174 H97  A1BER 190 
A1BER H98  H98  H  0 1 N N N N N N -16.573 -5.127 10.094 2.713   6.541  1.329  H98  A1BER 191 
A1BER H99  H99  H  0 1 N N N N N N -16.257 -6.844 9.672  3.586   5.535  2.510  H99  A1BER 192 
A1BER H100 H100 H  0 0 N N N N N N -15.188 -5.369 12.136 3.919   5.415  -0.522 H100 A1BER 193 
A1BER H1   H1   H  0 1 N N N N N N -16.659 -6.958 13.339 5.759   6.451  1.683  H1   A1BER 194 
A1BER H9   H9   H  0 1 N N N N N N -17.618 -5.945 12.207 6.167   6.350  -0.047 H9   A1BER 195 
A1BER H8   H8   H  0 1 N N N N N N -17.214 -7.641 11.773 4.885   7.457  0.502  H8   A1BER 196 
# 
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 
A1BER O28  C27  DOUB N N 1   
A1BER N29  C27  SING N N 2   
A1BER C01  C5L  SING N N 3   
A1BER C27  C26  SING N N 4   
A1BER C26  C2   SING N N 5   
A1BER C5L  C4L  DOUB Y N 6   
A1BER C5L  C6L  SING Y N 7   
A1BER N63  C61  SING N N 8   
A1BER C4L  C3L  SING Y N 9   
A1BER C6L  C7L  DOUB Y N 10  
A1BER C31  C32  SING N N 11  
A1BER C31  C30  SING N N 12  
A1BER C25  C2   SING N N 13  
A1BER C60  C61  SING N N 14  
A1BER C60  C18  SING N N 15  
A1BER C2   C3   SING N N 16  
A1BER C2   C1   SING N N 17  
A1BER C3   C30  SING N N 18  
A1BER C3   C4   SING N N 19  
A1BER C61  O62  DOUB N N 20  
A1BER O33  C32  DOUB N N 21  
A1BER C32  N34  SING N N 22  
A1BER C35  C5   SING N N 23  
A1BER C54  C17  SING N N 24  
A1BER C3L  C2L  SING N N 25  
A1BER C3L  C8L  DOUB Y N 26  
A1BER C7L  C8L  SING Y N 27  
A1BER C4   C5   DOUB N N 28  
A1BER C4   N21  SING N N 29  
A1BER C2L  C1L  TRIP N N 30  
A1BER C19  C18  SING N N 31  
A1BER C19  C1   SING N N 32  
A1BER C19  N24  SING N N 33  
A1BER C5   C6   SING N N 34  
A1BER N40  C38  SING N N 35  
A1BER C18  C17  SING N N 36  
A1BER C1   N21  SING N N 37  
A1BER C1   C20  SING N N 38  
A1BER C1L  CO1  SING N N 39  
A1BER N21  CO1  SING N N 40  
A1BER C17  C55  SING N N 41  
A1BER C17  C16  SING N N 42  
A1BER C37  C38  SING N N 43  
A1BER C37  C7   SING N N 44  
A1BER C38  O39  DOUB N N 45  
A1BER N24  C16  DOUB N N 46  
A1BER N24  CO1  SING N N 47  
A1BER C6   C7   SING N N 48  
A1BER C6   N22  DOUB N N 49  
A1BER C55  C56  SING N N 50  
A1BER C16  C15  SING N N 51  
A1BER C36  C7   SING N N 52  
A1BER C7   C8   SING N N 53  
A1BER CO1  N22  SING N N 54  
A1BER CO1  N23  SING N N 55  
A1BER N22  C9   SING N N 56  
A1BER C15  C53  SING N N 57  
A1BER C15  C14  DOUB N N 58  
A1BER C56  C57  SING N N 59  
A1BER N23  C14  SING N N 60  
A1BER N23  C11  DOUB N N 61  
A1BER C14  C13  SING N N 62  
A1BER C9   C8   SING N N 63  
A1BER C9   C10  DOUB N N 64  
A1BER C8   C41  SING N N 65  
A1BER N59  C57  SING N N 66  
A1BER N59  CPR1 SING N N 67  
A1BER C57  O58  DOUB N N 68  
A1BER C46  C12  SING N N 69  
A1BER CB4  CB9  DOUB Y N 70  
A1BER CB4  CB5  SING Y N 71  
A1BER NB3  CB9  SING Y N 72  
A1BER NB3  CB2  DOUB Y N 73  
A1BER C10  C11  SING N N 74  
A1BER C11  C12  SING N N 75  
A1BER CB10 CB5  SING N N 76  
A1BER CPR1 CPR2 SING N N 77  
A1BER CB9  CB8  SING Y N 78  
A1BER C41  C42  SING N N 79  
A1BER C13  C12  SING N N 80  
A1BER C13  C48  SING N N 81  
A1BER CB5  CB6  DOUB Y N 82  
A1BER CB2  NB1  SING Y N 83  
A1BER C12  C47  SING N N 84  
A1BER OR7  CR2  SING N N 85  
A1BER CB8  NB1  SING Y N 86  
A1BER CB8  CB7  DOUB Y N 87  
A1BER NB1  CR1  SING N N 88  
A1BER C48  C49  SING N N 89  
A1BER CPR2 OP3  SING N N 90  
A1BER CPR2 CPR3 SING N N 91  
A1BER C42  C43  SING N N 92  
A1BER OP3  P1   SING N N 93  
A1BER CB6  CB7  SING Y N 94  
A1BER CB6  CB11 SING N N 95  
A1BER N52  C50  SING N N 96  
A1BER OP2  P1   SING N N 97  
A1BER OP2  CR3  SING N N 98  
A1BER CR2  CR1  SING N N 99  
A1BER CR2  CR3  SING N N 100 
A1BER OP5  P1   DOUB N N 101 
A1BER C50  O51  DOUB N N 102 
A1BER C50  C49  SING N N 103 
A1BER O44  C43  DOUB N N 104 
A1BER C43  N45  SING N N 105 
A1BER P1   OP4  SING N N 106 
A1BER CR1  OR6  SING N N 107 
A1BER CR3  CR4  SING N N 108 
A1BER CR4  OR6  SING N N 109 
A1BER CR4  CR5  SING N N 110 
A1BER OR8  CR5  SING N N 111 
A1BER C3   H2   SING N N 112 
A1BER CB2  H3   SING N N 113 
A1BER C01  H4   SING N N 114 
A1BER C01  H5   SING N N 115 
A1BER C01  H6   SING N N 116 
A1BER C10  H7   SING N N 117 
A1BER C13  H10  SING N N 118 
A1BER C18  H12  SING N N 119 
A1BER C19  H13  SING N N 120 
A1BER C20  H14  SING N N 121 
A1BER C20  H15  SING N N 122 
A1BER C20  H16  SING N N 123 
A1BER C25  H17  SING N N 124 
A1BER C25  H18  SING N N 125 
A1BER C25  H19  SING N N 126 
A1BER C26  H20  SING N N 127 
A1BER C26  H21  SING N N 128 
A1BER C30  H22  SING N N 129 
A1BER C30  H23  SING N N 130 
A1BER C31  H24  SING N N 131 
A1BER C31  H25  SING N N 132 
A1BER C35  H26  SING N N 133 
A1BER C35  H27  SING N N 134 
A1BER C35  H28  SING N N 135 
A1BER C36  H29  SING N N 136 
A1BER C36  H30  SING N N 137 
A1BER C36  H31  SING N N 138 
A1BER C37  H32  SING N N 139 
A1BER C37  H33  SING N N 140 
A1BER C41  H34  SING N N 141 
A1BER C41  H35  SING N N 142 
A1BER C42  H36  SING N N 143 
A1BER C42  H37  SING N N 144 
A1BER C46  H38  SING N N 145 
A1BER C46  H39  SING N N 146 
A1BER C46  H40  SING N N 147 
A1BER C47  H41  SING N N 148 
A1BER C47  H42  SING N N 149 
A1BER C47  H43  SING N N 150 
A1BER C48  H44  SING N N 151 
A1BER C48  H45  SING N N 152 
A1BER C49  H46  SING N N 153 
A1BER C49  H47  SING N N 154 
A1BER C4L  H48  SING N N 155 
A1BER C53  H50  SING N N 156 
A1BER C53  H51  SING N N 157 
A1BER C53  H52  SING N N 158 
A1BER C54  H53  SING N N 159 
A1BER C54  H54  SING N N 160 
A1BER C54  H55  SING N N 161 
A1BER C55  H56  SING N N 162 
A1BER C55  H57  SING N N 163 
A1BER C56  H58  SING N N 164 
A1BER C56  H59  SING N N 165 
A1BER C60  H61  SING N N 166 
A1BER C60  H62  SING N N 167 
A1BER C6L  H63  SING N N 168 
A1BER C7L  H64  SING N N 169 
A1BER C8   H65  SING N N 170 
A1BER C8L  H66  SING N N 171 
A1BER CB4  H68  SING N N 172 
A1BER CB7  H69  SING N N 173 
A1BER CR1  H70  SING N N 174 
A1BER CR2  H71  SING N N 175 
A1BER CR3  H72  SING N N 176 
A1BER CR4  H73  SING N N 177 
A1BER CR5  H74  SING N N 178 
A1BER CR5  H75  SING N N 179 
A1BER N29  H76  SING N N 180 
A1BER N29  H77  SING N N 181 
A1BER N34  H78  SING N N 182 
A1BER N34  H79  SING N N 183 
A1BER N40  H80  SING N N 184 
A1BER N40  H81  SING N N 185 
A1BER N45  H82  SING N N 186 
A1BER N45  H83  SING N N 187 
A1BER N52  H84  SING N N 188 
A1BER N52  H85  SING N N 189 
A1BER N59  H86  SING N N 190 
A1BER N63  H87  SING N N 191 
A1BER N63  H88  SING N N 192 
A1BER OP4  H89  SING N N 193 
A1BER OR7  H90  SING N N 194 
A1BER OR8  H91  SING N N 195 
A1BER CB10 H92  SING N N 196 
A1BER CB10 H93  SING N N 197 
A1BER CB10 H94  SING N N 198 
A1BER CB11 H95  SING N N 199 
A1BER CB11 H96  SING N N 200 
A1BER CB11 H97  SING N N 201 
A1BER CPR1 H98  SING N N 202 
A1BER CPR1 H99  SING N N 203 
A1BER CPR2 H100 SING N N 204 
A1BER CPR3 H1   SING N N 205 
A1BER CPR3 H9   SING N N 206 
A1BER CPR3 H8   SING N N 207 
# 
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 
A1BER InChI            InChI                1.06    "InChI=1S/C62H90N13O14P.C9H7.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-3-9-6-4-5-8(2)7-9;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);4-7H,2H3;/q;;+4/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1" 
A1BER InChIKey         InChI                1.06    FBLXWSJYRKLMBA-WZHZPDAFSA-M                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                      
A1BER SMILES_CANONICAL CACTVS               3.385   "C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@+]4[Co]36(C#Cc7cccc(C)c7)[N@@]8C(=C(C)C9=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]9(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]28C)C)O[P](O)(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10CO)n%11cnc%12cc(C)c(C)cc%11%12"                                                                                                                                                                                                                                                                            
A1BER SMILES           CACTVS               3.385   "C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#Cc7cccc(C)c7)[N]8C(=C(C)C9=[N+]6C(=C5)[CH](CCC(N)=O)[C]9(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]28C)C)O[P](O)(=O)O[CH]%10[CH](O)[CH](O[CH]%10CO)n%11cnc%12cc(C)c(C)cc%11%12"                                                                                                                                                                                                                                                                                                      
A1BER SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)C#C[Co]234N5C6=C(C7=[N+]2C(=CC8=[N+]3C(=C(C9=[N+]4[C@@H]([C@]5([C@@]([C@@H]6CCC(=O)N)(C)CC(=O)N)C)[C@@H]([C@@]9(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@@H]1[C@H](O[C@@H]([C@@H]1O)n1cnc2c1cc(c(c2)C)C)CO)CC(=O)N)C)[C@H](C8(C)C)CCC(=O)N)[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)C"                                                                                                                                                                                                                                                                                                 
A1BER SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cccc(c1)C#C[Co]234N5C6=C(C7=[N+]2C(=CC8=[N+]3C(=C(C9=[N+]4C(C5(C(C6CCC(=O)N)(C)CC(=O)N)C)C(C9(C)CCC(=O)NCC(C)OP(=O)(O)OC1C(OC(C1O)n1cnc2c1cc(c(c2)C)C)CO)CC(=O)N)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C"                                                                                                                                                                                                                                                                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1BER 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(3-methylphenyl)ethynyl]-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1BER 
_pdbx_chem_comp_synonyms.name         "[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},11~{S},13~{R},14~{S},15~{S},17~{S},18~{R},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(3-methylphenyl)ethynyl]-2,22,23,24-tetraza-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracos-6-en-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BER "Create component"   2024-11-01 RCSB 
A1BER "Other modification" 2024-11-01 RCSB 
A1BER "Modify charge"      2024-12-09 RCSB 
A1BER "Initial release"    2025-09-24 RCSB 
# 
