data_LU9
# 
_chem_comp.id                                    LU9 
_chem_comp.name                                  "[(2R,3S,4R,5R,6R)-2-[[(2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-4-[(2R,4R,5R,6R)-6-[(1R)-1,2-bis(oxidanyl)ethyl]-2-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-carboxy-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-4-(3-nonanoyloxypropanoyloxy)-6-[[(2R,3S,4R,5R,6R)-3-oxidanyl-4-[(3S)-3-oxidanyltetradecanoyl]oxy-5-[[(3R)-3-oxidanyltridecanoyl]amino]-6-phosphonatooxy-oxan-2-yl]methoxy]oxan-3-yl] phosphate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C93 H164 N2 O39 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         LIPOPOLYSACCHARIDE 
_chem_comp.pdbx_formal_charge                    -4 
_chem_comp.pdbx_initial_date                     2022-07-12 
_chem_comp.pdbx_modified_date                    2022-09-30 
_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                        1996.235 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LU9 
_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        8A8C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
LU9 C12  C1   C 0  1 N N N 139.171 174.681 149.912 4.724   6.699  1.308   C12  LU9 1   
LU9 C11  C2   C 0  1 N N N 138.733 173.125 150.150 4.144   5.365  1.701   C11  LU9 2   
LU9 O12  O1   O 0  1 N N N 135.583 168.576 158.652 5.097   -2.881 3.474   O12  LU9 3   
LU9 O13  O2   O 0  1 N N N 141.551 174.812 149.835 3.179   7.930  2.700   O13  LU9 4   
LU9 O11  O3   O 0  1 N N N 133.965 168.732 157.176 4.707   -2.961 1.300   O11  LU9 5   
LU9 C1   C3   C 0  1 N N N 134.375 168.369 158.317 5.071   -3.532 2.301   C1   LU9 6   
LU9 C2   C4   C 0  1 N N R 133.446 167.708 159.266 5.496   -4.977 2.231   C2   LU9 7   
LU9 C3   C5   C 0  1 N N N 133.510 168.445 160.582 6.958   -5.100 2.665   C3   LU9 8   
LU9 O31  O4   O 0  1 N N N 134.279 173.434 151.296 6.068   1.156  -1.348  O31  LU9 9   
LU9 C31  C6   C 0  1 N N N 134.289 172.648 150.394 6.515   1.465  -0.269  C31  LU9 10  
LU9 C32  C7   C 0  1 N N N 133.199 172.743 149.251 7.999   1.386  -0.017  C32  LU9 11  
LU9 C33  C8   C 0  1 N N S 133.814 172.978 147.863 8.705   0.890  -1.281  C33  LU9 12  
LU9 C34  C9   C 0  1 N N N 133.488 171.751 146.917 10.193  0.691  -0.988  C34  LU9 13  
LU9 C35  C10  C 0  1 N N N 132.237 172.050 145.913 10.875  0.077  -2.213  C35  LU9 14  
LU9 C36  C11  C 0  1 N N N 132.631 171.904 144.393 12.364  -0.122 -1.921  C36  LU9 15  
LU9 C37  C12  C 0  1 N N N 133.216 170.474 144.056 13.046  -0.736 -3.145  C37  LU9 16  
LU9 C38  C13  C 0  1 N N N 132.120 169.418 143.887 14.535  -0.935 -2.853  C38  LU9 17  
LU9 C39  C14  C 0  1 N N N 131.424 169.486 142.489 15.217  -1.548 -4.077  C39  LU9 18  
LU9 CB1  C15  C 0  1 N N R 135.285 166.317 152.533 -0.678  -1.740 0.967   CB1  LU9 19  
LU9 CB2  C16  C 0  1 N N R 135.239 165.834 151.054 -2.149  -1.566 0.580   CB2  LU9 20  
LU9 NB2  N1   N 0  1 N N N 135.014 167.004 150.161 -2.694  -0.383 1.249   NB2  LU9 21  
LU9 CB3  C17  C 0  1 N N R 134.089 164.893 150.758 -2.934  -2.808 1.012   CB3  LU9 22  
LU9 OB3  O5   O 0  1 N N N 134.357 164.215 149.574 -4.315  -2.684 0.583   OB3  LU9 23  
LU9 C01  C18  C 0  1 N N N 132.108 162.729 156.725 1.169   -7.835 0.010   C01  LU9 24  
LU9 C02  C19  C 0  1 N N R 133.209 163.721 156.797 1.894   -6.518 -0.103  C02  LU9 25  
LU9 C03  C20  C 0  1 N N R 135.665 163.884 157.180 2.689   -4.917 -1.701  C03  LU9 26  
LU9 C04  C21  C 0  1 N N N 132.961 164.670 157.974 3.280   -6.643 0.535   C04  LU9 27  
LU9 C05  C22  C 0  1 N N R 134.112 165.591 158.237 4.033   -5.320 0.363   C05  LU9 28  
LU9 C06  C23  C 0  1 N N R 135.415 164.842 158.359 4.107   -4.977 -1.128  C06  LU9 29  
LU9 C07  C24  C 0  1 N N R 136.868 163.054 157.475 2.757   -4.635 -3.204  C07  LU9 30  
LU9 C08  C25  C 0  1 N N N 136.897 161.832 156.513 1.340   -4.575 -3.776  C08  LU9 31  
LU9 C13  C26  C 0  1 N N R 140.471 174.806 149.031 4.568   7.685  2.467   C13  LU9 32  
LU9 C14  C27  C 0  1 N N N 140.413 176.138 148.220 5.266   9.000  2.116   C14  LU9 33  
LU9 C15  C28  C 0  1 N N N 141.158 176.034 146.804 5.217   9.941  3.322   C15  LU9 34  
LU9 C16  C29  C 0  1 N N N 140.257 175.429 145.696 5.916   11.256 2.970   C16  LU9 35  
LU9 C17  C30  C 0  1 N N N 140.997 175.309 144.385 5.867   12.197 4.176   C17  LU9 36  
LU9 C18  C31  C 0  1 N N N 140.064 175.266 143.171 6.565   13.513 3.825   C18  LU9 37  
LU9 C19  C32  C 0  1 N N N 140.808 175.640 141.880 6.517   14.453 5.030   C19  LU9 38  
LU9 C4   C33  C 0  1 N N R 132.509 167.919 161.552 7.364   -6.577 2.649   C4   LU9 39  
LU9 C5   C34  C 0  1 N N R 131.112 167.955 160.986 6.418   -7.365 3.561   C5   LU9 40  
LU9 C51  C35  C 0  1 N N N 136.071 167.469 149.185 -3.683  0.325  0.668   C51  LU9 41  
LU9 C52  C36  C 0  1 N N N 135.774 168.736 148.243 -4.167  1.604  1.301   C52  LU9 42  
LU9 C53  C37  C 0  1 N N R 136.848 168.971 147.172 -5.356  2.148  0.507   C53  LU9 43  
LU9 C54  C38  C 0  1 N N N 136.762 167.847 146.087 -5.957  3.346  1.245   C54  LU9 44  
LU9 C55  C39  C 0  1 N N N 135.361 167.795 145.387 -7.219  3.813  0.516   C55  LU9 45  
LU9 C56  C40  C 0  1 N N N 135.441 167.145 143.968 -7.821  5.010  1.255   C56  LU9 46  
LU9 C57  C41  C 0  1 N N N 136.110 168.091 142.929 -9.083  5.477  0.526   C57  LU9 47  
LU9 C58  C42  C 0  1 N N N 135.785 167.680 141.455 -9.684  6.675  1.264   C58  LU9 48  
LU9 C59  C43  C 0  1 N N N 136.437 166.335 141.063 -10.946 7.141  0.536   C59  LU9 49  
LU9 C6   C44  C 0  1 N N R 131.020 167.257 159.636 4.976   -7.154 3.092   C6   LU9 50  
LU9 C61  C45  C 0  1 N N N 137.761 171.046 146.495 -5.746  2.352  -1.836  C61  LU9 51  
LU9 C62  C46  C 0  1 N N N 137.608 172.492 145.904 -5.400  2.862  -3.211  C62  LU9 52  
LU9 C63  C47  C 0  1 N N N 137.993 172.563 144.385 -6.572  2.605  -4.160  C63  LU9 53  
LU9 C64  C48  C 0  1 N N N 136.947 171.850 143.443 -6.270  3.228  -5.524  C64  LU9 54  
LU9 C65  C49  C 0  1 N N N 137.060 172.358 141.957 -7.442  2.971  -6.473  C65  LU9 55  
LU9 C66  C50  C 0  1 N N N 136.315 171.412 140.936 -7.140  3.594  -7.838  C66  LU9 56  
LU9 C67  C51  C 0  1 N N N 136.042 172.121 139.555 -8.312  3.337  -8.787  C67  LU9 57  
LU9 C68  C52  C 0  1 N N N 135.998 171.107 138.370 -8.009  3.960  -10.151 C68  LU9 58  
LU9 C69  C53  C 0  1 N N N 135.452 171.739 137.064 -9.182  3.703  -11.100 C69  LU9 59  
LU9 C7   C54  C 0  1 N N R 129.655 167.523 159.044 4.021   -7.890 4.033   C7   LU9 60  
LU9 C71  C55  C 0  1 N N N 133.283 164.226 148.646 -5.245  -3.288 1.339   C71  LU9 61  
LU9 C72  C56  C 0  1 N N N 133.839 164.241 147.194 -6.700  -3.203 0.956   C72  LU9 62  
LU9 C73  C57  C 0  1 N N N 132.878 163.556 146.182 -7.542  -3.971 1.977   C73  LU9 63  
LU9 C8   C58  C 0  1 N N N 129.637 167.067 157.568 2.580   -7.678 3.564   C8   LU9 64  
LU9 C81  C59  C 0  1 N N N 132.608 163.427 143.847 -9.822  -4.515 2.406   C81  LU9 65  
LU9 C82  C60  C 0  1 N N N 133.337 163.838 142.572 -11.294 -4.473 2.086   C82  LU9 66  
LU9 C83  C61  C 0  1 N N N 132.399 163.827 141.333 -12.069 -5.259 3.146   C83  LU9 67  
LU9 C84  C62  C 0  1 N N N 133.072 164.456 140.086 -13.564 -5.216 2.821   C84  LU9 68  
LU9 C85  C63  C 0  1 N N N 132.236 164.242 138.774 -14.338 -6.002 3.881   C85  LU9 69  
LU9 C86  C64  C 0  1 N N N 132.262 162.764 138.293 -15.833 -5.960 3.556   C86  LU9 70  
LU9 C87  C65  C 0  1 N N N 132.547 162.650 136.761 -16.607 -6.746 4.616   C87  LU9 71  
LU9 C88  C66  C 0  1 N N N 131.416 163.297 135.905 -18.102 -6.703 4.291   C88  LU9 72  
LU9 C89  C67  C 0  1 N N N 131.272 162.618 134.502 -18.877 -7.489 5.351   C89  LU9 73  
LU9 CA1  C68  C 0  1 N N R 138.106 170.811 152.694 2.102   3.033  0.936   CA1  LU9 74  
LU9 CA2  C69  C 0  1 N N R 137.357 171.363 151.459 3.607   3.039  1.213   CA2  LU9 75  
LU9 CA3  C70  C 0  1 N N R 135.854 171.306 151.583 4.273   1.929  0.393   CA3  LU9 76  
LU9 CA4  C71  C 0  1 N N S 135.433 169.888 151.974 3.622   0.588  0.745   CA4  LU9 77  
LU9 CA5  C72  C 0  1 N N R 136.325 169.212 153.029 2.116   0.678  0.486   CA5  LU9 78  
LU9 CA6  C73  C 0  1 N N N 137.086 168.042 152.375 1.449   -0.638 0.892   CA6  LU9 79  
LU9 CB4  C74  C 0  1 N N S 133.848 163.880 151.884 -2.305  -4.046 0.366   CB4  LU9 80  
LU9 CB5  C75  C 0  1 N N R 133.693 164.656 153.191 -0.828  -4.125 0.761   CB5  LU9 81  
LU9 CB6  C76  C 0  1 N N N 133.376 163.686 154.335 -0.178  -5.326 0.071   CB6  LU9 82  
LU9 NA2  N2   N 0  1 N N N 137.756 172.780 151.244 4.171   4.336  0.831   NA2  LU9 83  
LU9 O01  O6   O 0  1 N N N 139.184 172.273 149.465 3.654   5.217  2.800   O01  LU9 84  
LU9 O02  O7   O 0  1 N N N 132.679 161.449 156.703 1.680   -8.934 -0.565  O02  LU9 85  
LU9 O03  O8   O 0  1 N N N 131.245 162.915 157.830 0.127   -7.900 0.619   O03  LU9 86  
LU9 O04  O9   O 0  1 N N N 134.517 162.976 156.932 2.034   -6.168 -1.481  O04  LU9 87  
LU9 O05  O10  O 0  1 N N N 133.871 166.293 159.496 5.355   -5.450 0.890   O05  LU9 88  
LU9 O06  O11  O 0  1 N N N 135.393 164.088 159.564 4.857   -5.983 -1.812  O06  LU9 89  
LU9 O07  O12  O 0  1 N N N 138.024 163.821 157.285 3.413   -3.385 -3.424  O07  LU9 90  
LU9 O08  O13  O 0  1 N N N 138.019 161.967 155.654 1.405   -4.427 -5.196  O08  LU9 91  
LU9 O33  O14  O 0  1 N N N 135.168 173.119 147.987 8.549   1.854  -2.323  O33  LU9 92  
LU9 O4   O15  O 0  1 N N N 132.545 168.718 162.741 8.706   -6.709 3.124   O4   LU9 93  
LU9 O5   O16  O 0  1 N N N 130.712 169.316 160.834 6.556   -6.904 4.906   O5   LU9 94  
LU9 O51  O17  O 0  1 N N N 137.116 166.907 149.122 -4.182  -0.066 -0.366  O51  LU9 95  
LU9 O53  O18  O 0  1 N N N 136.619 170.189 146.562 -4.907  2.566  -0.810  O53  LU9 96  
LU9 O6   O19  O 0  1 N N N 132.048 167.721 158.681 4.674   -5.757 3.101   O6   LU9 97  
LU9 O61  O20  O 0  1 N N N 138.816 170.671 146.884 -6.779  1.751  -1.656  O61  LU9 98  
LU9 O7   O21  O 0  1 N N N 128.695 166.817 159.759 4.324   -9.286 4.024   O7   LU9 99  
LU9 O71  O22  O 0  1 N N N 132.515 165.347 148.841 -4.915  -3.900 2.328   O71  LU9 100 
LU9 O73  O23  O 0  1 N N N 133.502 163.482 144.945 -8.944  -3.888 1.607   O73  LU9 101 
LU9 O8   O24  O 0  1 N N N 128.764 167.906 156.860 1.681   -8.267 4.506   O8   LU9 102 
LU9 O81  O25  O 0  1 N N N 131.545 164.302 144.071 -9.433  -5.111 3.382   O81  LU9 103 
LU9 OA1  O26  O 0  1 N N N 138.716 171.875 153.344 1.870   3.317  -0.446  OA1  LU9 104 
LU9 OA3  O27  O 0  1 N N N 135.295 171.617 150.351 5.690   1.878  0.706   OA3  LU9 105 
LU9 OA4  O28  O 0  1 N N N 134.116 169.944 152.486 4.186   -0.444 -0.066  OA4  LU9 106 
LU9 OA5  O29  O 0  1 N N N 137.258 170.126 153.630 1.564   1.748  1.255   OA5  LU9 107 
LU9 OA6  O30  O 0  1 N N N 136.627 166.763 152.906 0.071   -0.610 0.516   OA6  LU9 108 
LU9 OB4  O31  O 0  1 N N N 132.666 163.146 151.628 -2.984  -5.219 0.820   OB4  LU9 109 
LU9 OB5  O32  O 0  1 N N N 134.930 165.308 153.492 -0.164  -2.926 0.357   OB5  LU9 110 
LU9 OB6  O33  O 0  1 N N N 133.226 164.493 155.568 1.148   -5.504 0.573   OB6  LU9 111 
LU9 PA   P1   P 0  1 N N N 139.420 171.619 154.832 0.503   3.970  -0.990  PA   LU9 112 
LU9 PB   P2   P 0  1 N N N 132.748 161.494 151.486 -3.741  -6.234 -0.174  PB   LU9 113 
LU9 C110 C77  C 0  0 N N N 140.275 174.873 140.626 7.215   15.769 4.679   C110 LU9 114 
LU9 C111 C78  C 0  0 N N N 138.953 174.827 139.811 7.166   16.710 5.885   C111 LU9 115 
LU9 C112 C79  C 0  0 N N N 139.139 174.114 138.448 7.864   18.025 5.534   C112 LU9 116 
LU9 C113 C80  C 0  0 N N N 138.271 174.756 137.315 7.816   18.966 6.739   C113 LU9 117 
LU9 C310 C81  C 0  0 N N N 132.243 168.761 141.383 16.706  -1.747 -3.785  C310 LU9 118 
LU9 C311 C82  C 0  0 N N N 132.543 169.680 140.156 17.388  -2.361 -5.009  C311 LU9 119 
LU9 C312 C83  C 0  0 N N N 131.558 169.447 138.989 18.877  -2.560 -4.717  C312 LU9 120 
LU9 C313 C84  C 0  0 N N N 131.853 168.112 138.215 19.559  -3.174 -5.942  C313 LU9 121 
LU9 C314 C85  C 0  0 N N N 130.593 167.540 137.516 21.048  -3.373 -5.650  C314 LU9 122 
LU9 C510 C86  C 0  0 N N N 136.301 166.028 139.563 -11.547 8.339  1.274   C510 LU9 123 
LU9 C511 C87  C 0  0 N N N 136.182 167.306 138.697 -12.809 8.806  0.546   C511 LU9 124 
LU9 C512 C88  C 0  0 N N N 135.402 167.059 137.383 -13.411 10.004 1.284   C512 LU9 125 
LU9 C513 C89  C 0  0 N N N 136.166 166.140 136.405 -14.673 10.470 0.556   C513 LU9 126 
LU9 C514 C90  C 0  0 N N N 135.629 166.260 134.973 -15.274 11.668 1.294   C514 LU9 127 
LU9 C610 C91  C 0  0 N N N 135.609 170.787 135.850 -8.879  4.326  -12.465 C610 LU9 128 
LU9 C611 C92  C 0  0 N N N 135.141 171.427 134.531 -10.051 4.069  -13.414 C611 LU9 129 
LU9 C612 C93  C 0  0 N N N 133.613 171.543 134.449 -9.749  4.692  -14.778 C612 LU9 130 
LU9 OPA2 O34  O 0  0 N N N 139.858 170.173 154.947 -0.715  3.117  -0.498  OPA2 LU9 131 
LU9 OPA3 O35  O -1 0 N N N 140.625 172.519 154.983 0.370   5.433  -0.445  OPA3 LU9 132 
LU9 OPA4 O36  O -1 0 N N N 138.422 171.929 155.923 0.524   3.996  -2.556  OPA4 LU9 133 
LU9 OPB2 O37  O 0  0 N N N 132.164 160.845 152.717 -4.786  -5.442 -1.033  OPB2 LU9 134 
LU9 OPB3 O38  O -1 0 N N N 131.953 161.054 150.272 -2.696  -6.915 -1.122  OPB3 LU9 135 
LU9 OPB4 O39  O -1 0 N N N 134.177 161.066 151.323 -4.480  -7.332 0.664   OPB4 LU9 136 
LU9 H1   H1   H 0  1 N N N 139.359 175.149 150.889 5.782   6.580  1.072   H1   LU9 137 
LU9 H2   H2   H 0  1 N N N 138.348 175.207 149.406 4.198   7.080  0.433   H2   LU9 138 
LU9 H3   H3   H 0  1 N N N 136.040 169.008 157.940 4.816   -1.956 3.469   H3   LU9 139 
LU9 H4   H4   H 0  1 N N N 141.584 174.000 150.328 2.714   8.306  1.940   H4   LU9 140 
LU9 H5   H5   H 0  1 N N N 134.517 168.328 161.009 7.591   -4.541 1.977   H5   LU9 141 
LU9 H6   H6   H 0  1 N N N 133.309 169.512 160.404 7.074   -4.702 3.673   H6   LU9 142 
LU9 H7   H7   H 0  1 N N N 132.520 173.577 149.481 8.376   2.374  0.245   H7   LU9 143 
LU9 H8   H8   H 0  1 N N N 132.630 171.802 149.229 8.192   0.694  0.803   H8   LU9 144 
LU9 H9   H9   H 0  1 N N N 133.360 173.879 147.424 8.266   -0.058 -1.594  H9   LU9 145 
LU9 H10  H10  H 0  1 N N N 133.239 170.881 147.542 10.651  1.653  -0.762  H10  LU9 146 
LU9 H11  H11  H 0  1 N N N 134.379 171.525 146.313 10.310  0.023  -0.135  H11  LU9 147 
LU9 H12  H12  H 0  1 N N N 131.882 173.076 146.088 10.418  -0.886 -2.439  H12  LU9 148 
LU9 H13  H13  H 0  1 N N N 131.428 171.339 146.137 10.759  0.745  -3.066  H13  LU9 149 
LU9 H14  H14  H 0  1 N N N 133.390 172.662 144.151 12.822  0.841  -1.694  H14  LU9 150 
LU9 H15  H15  H 0  1 N N N 131.735 172.073 143.778 12.481  -0.790 -1.067  H15  LU9 151 
LU9 H16  H16  H 0  1 N N N 133.882 170.163 144.874 12.589  -1.699 -3.372  H16  LU9 152 
LU9 H17  H17  H 0  1 N N N 133.791 170.539 143.120 12.930  -0.068 -3.999  H17  LU9 153 
LU9 H18  H18  H 0  1 N N N 131.359 169.573 144.666 14.993  0.028  -2.626  H18  LU9 154 
LU9 H19  H19  H 0  1 N N N 132.570 168.422 144.007 14.652  -1.602 -1.999  H19  LU9 155 
LU9 H20  H20  H 0  1 N N N 131.304 170.542 142.205 14.760  -2.511 -4.304  H20  LU9 156 
LU9 H21  H21  H 0  1 N N N 130.434 169.012 142.564 15.101  -0.881 -4.931  H21  LU9 157 
LU9 H22  H22  H 0  1 N N N 134.591 167.165 152.628 -0.595  -1.823 2.050   H22  LU9 158 
LU9 H23  H23  H 0  1 N N N 136.192 165.345 150.804 -2.229  -1.442 -0.501  H23  LU9 159 
LU9 H24  H24  H 0  1 N N N 134.143 167.494 150.208 -2.344  -0.109 2.112   H24  LU9 160 
LU9 H25  H25  H 0  1 N N N 133.175 165.495 150.644 -2.895  -2.904 2.097   H25  LU9 161 
LU9 H26  H26  H 0  1 N N N 135.854 164.484 156.277 2.131   -4.122 -1.207  H26  LU9 162 
LU9 H27  H27  H 0  1 N N N 132.070 165.277 157.753 3.174   -6.866 1.596   H27  LU9 163 
LU9 H28  H28  H 0  1 N N N 132.780 164.068 158.877 3.835   -7.444 0.046   H28  LU9 164 
LU9 H29  H29  H 0  1 N N N 134.190 166.318 157.415 3.504   -4.528 0.893   H29  LU9 165 
LU9 H30  H30  H 0  1 N N N 136.238 165.571 158.390 4.593   -4.010 -1.256  H30  LU9 166 
LU9 H31  H31  H 0  1 N N N 136.812 162.684 158.509 3.315   -5.430 -3.698  H31  LU9 167 
LU9 H32  H32  H 0  1 N N N 135.973 161.806 155.917 0.809   -5.495 -3.530  H32  LU9 168 
LU9 H33  H33  H 0  1 N N N 136.984 160.903 157.095 0.810   -3.724 -3.346  H33  LU9 169 
LU9 H34  H34  H 0  1 N N N 140.494 173.964 148.323 5.018   7.263  3.366   H34  LU9 170 
LU9 H35  H35  H 0  1 N N N 140.892 176.932 148.812 6.305   8.801  1.852   H35  LU9 171 
LU9 H36  H36  H 0  1 N N N 139.359 176.397 148.045 4.759   9.466  1.271   H36  LU9 172 
LU9 H37  H37  H 0  1 N N N 142.048 175.398 146.920 4.179   10.140 3.586   H37  LU9 173 
LU9 H38  H38  H 0  1 N N N 141.467 177.043 146.494 5.724   9.475  4.167   H38  LU9 174 
LU9 H39  H39  H 0  1 N N N 139.381 176.078 145.554 6.954   11.057 2.707   H39  LU9 175 
LU9 H40  H40  H 0  1 N N N 139.925 174.429 146.012 5.409   11.722 2.125   H40  LU9 176 
LU9 H41  H41  H 0  1 N N N 141.592 174.384 144.402 4.828   12.396 4.440   H41  LU9 177 
LU9 H42  H42  H 0  1 N N N 141.668 176.175 144.281 6.374   11.731 5.021   H42  LU9 178 
LU9 H43  H43  H 0  1 N N N 139.239 175.977 143.328 7.604   13.314 3.561   H43  LU9 179 
LU9 H44  H44  H 0  1 N N N 139.657 174.249 143.068 6.058   13.979 2.980   H44  LU9 180 
LU9 H45  H45  H 0  1 N N N 141.875 175.404 142.009 5.478   14.653 5.294   H45  LU9 181 
LU9 H46  H46  H 0  1 N N N 140.690 176.720 141.707 7.023   13.987 5.876   H46  LU9 182 
LU9 H47  H47  H 0  1 N N N 132.763 166.877 161.797 7.298   -6.963 1.632   H47  LU9 183 
LU9 H48  H48  H 0  1 N N N 130.435 167.445 161.688 6.665   -8.426 3.513   H48  LU9 184 
LU9 H49  H49  H 0  1 N N N 135.712 169.633 148.876 -4.476  1.406  2.328   H49  LU9 185 
LU9 H50  H50  H 0  1 N N N 134.809 168.576 147.739 -3.362  2.338  1.299   H50  LU9 186 
LU9 H51  H51  H 0  1 N N N 137.842 168.936 147.642 -6.111  1.369  0.403   H51  LU9 187 
LU9 H52  H52  H 0  1 N N N 136.952 166.876 146.569 -6.213  3.054  2.263   H52  LU9 188 
LU9 H53  H53  H 0  1 N N N 137.531 168.034 145.323 -5.231  4.159  1.271   H53  LU9 189 
LU9 H54  H54  H 0  1 N N N 134.975 168.820 145.287 -6.964  4.104  -0.502  H54  LU9 190 
LU9 H55  H55  H 0  1 N N N 134.674 167.204 146.010 -7.945  3.000  0.491   H55  LU9 191 
LU9 H56  H56  H 0  1 N N N 134.422 166.908 143.628 -8.076  4.719  2.273   H56  LU9 192 
LU9 H57  H57  H 0  1 N N N 136.030 166.218 144.035 -7.095  5.823  1.281   H57  LU9 193 
LU9 H58  H58  H 0  1 N N N 137.200 168.060 143.073 -8.827  5.769  -0.492  H58  LU9 194 
LU9 H59  H59  H 0  1 N N N 135.747 169.116 143.099 -9.809  4.665  0.500   H59  LU9 195 
LU9 H60  H60  H 0  1 N N N 136.158 168.464 140.779 -9.939  6.383  2.283   H60  LU9 196 
LU9 H61  H61  H 0  1 N N N 134.694 167.589 141.346 -8.958  7.488  1.290   H61  LU9 197 
LU9 H62  H62  H 0  1 N N N 135.952 165.529 141.633 -10.691 7.433  -0.483  H62  LU9 198 
LU9 H63  H63  H 0  1 N N N 137.506 166.374 141.319 -11.672 6.329  0.510   H63  LU9 199 
LU9 H64  H64  H 0  1 N N N 131.133 166.174 159.792 4.862   -7.544 2.080   H64  LU9 200 
LU9 H65  H65  H 0  1 N N N 138.263 173.174 146.466 -5.201  3.933  -3.161  H65  LU9 201 
LU9 H66  H66  H 0  1 N N N 136.561 172.811 146.018 -4.515  2.344  -3.578  H66  LU9 202 
LU9 H67  H67  H 0  1 N N N 138.972 172.079 144.250 -6.718  1.531  -4.275  H67  LU9 203 
LU9 H68  H68  H 0  1 N N N 138.063 173.621 144.092 -7.478  3.053  -3.749  H68  LU9 204 
LU9 H69  H69  H 0  1 N N N 135.933 172.058 143.815 -6.125  4.303  -5.409  H69  LU9 205 
LU9 H70  H70  H 0  1 N N N 137.130 170.766 143.464 -5.365  2.781  -5.935  H70  LU9 206 
LU9 H71  H71  H 0  1 N N N 138.124 172.407 141.681 -7.587  1.897  -6.589  H71  LU9 207 
LU9 H72  H72  H 0  1 N N N 136.618 173.363 141.893 -8.347  3.418  -6.062  H72  LU9 208 
LU9 H73  H73  H 0  1 N N N 135.353 171.107 141.373 -6.994  4.668  -7.722  H73  LU9 209 
LU9 H74  H74  H 0  1 N N N 136.937 170.522 140.760 -6.234  3.147  -8.249  H74  LU9 210 
LU9 H75  H75  H 0  1 N N N 136.843 172.851 139.367 -8.457  2.263  -8.902  H75  LU9 211 
LU9 H76  H76  H 0  1 N N N 135.076 172.644 139.610 -9.217  3.784  -8.376  H76  LU9 212 
LU9 H77  H77  H 0  1 N N N 135.349 170.264 138.651 -7.864  5.035  -10.036 H77  LU9 213 
LU9 H78  H78  H 0  1 N N N 137.018 170.739 138.184 -7.104  3.513  -10.562 H78  LU9 214 
LU9 H79  H79  H 0  1 N N N 136.005 172.668 136.861 -9.327  2.629  -11.215 H79  LU9 215 
LU9 H80  H80  H 0  1 N N N 134.385 171.969 137.200 -10.087 4.150  -10.689 H80  LU9 216 
LU9 H81  H81  H 0  1 N N N 129.452 168.604 159.080 4.134   -7.499 5.044   H81  LU9 217 
LU9 H83  H83  H 0  1 N N N 134.803 163.711 147.180 -7.011  -2.158 0.940   H83  LU9 218 
LU9 H84  H84  H 0  1 N N N 133.991 165.286 146.885 -6.841  -3.639 -0.033  H84  LU9 219 
LU9 H85  H85  H 0  1 N N N 131.954 164.146 146.094 -7.231  -5.015 1.992   H85  LU9 220 
LU9 H86  H86  H 0  1 N N N 132.634 162.542 146.533 -7.401  -3.535 2.966   H86  LU9 221 
LU9 H87  H87  H 0  1 N N N 129.287 166.026 157.504 2.376   -6.610 3.485   H87  LU9 222 
LU9 H88  H88  H 0  1 N N N 130.649 167.140 157.144 2.442   -8.147 2.589   H88  LU9 223 
LU9 H90  H90  H 0  1 N N N 134.166 163.137 142.396 -11.636 -3.438 2.080   H90  LU9 224 
LU9 H91  H91  H 0  1 N N N 133.738 164.854 142.704 -11.466 -4.918 1.106   H91  LU9 225 
LU9 H92  H92  H 0  1 N N N 131.490 164.398 141.571 -11.728 -6.294 3.153   H92  LU9 226 
LU9 H93  H93  H 0  1 N N N 132.128 162.786 141.103 -11.898 -4.813 4.126   H93  LU9 227 
LU9 H94  H94  H 0  1 N N N 134.062 163.997 139.951 -13.905 -4.181 2.815   H94  LU9 228 
LU9 H95  H95  H 0  1 N N N 133.189 165.536 140.257 -13.735 -5.662 1.841   H95  LU9 229 
LU9 H96  H96  H 0  1 N N N 132.653 164.880 137.981 -13.997 -7.037 3.888   H96  LU9 230 
LU9 H97  H97  H 0  1 N N N 131.193 164.533 138.968 -14.167 -5.557 4.861   H97  LU9 231 
LU9 H98  H98  H 0  1 N N N 131.286 162.304 138.508 -16.174 -4.925 3.550   H98  LU9 232 
LU9 H99  H99  H 0  1 N N N 133.049 162.226 138.841 -16.004 -6.405 2.576   H99  LU9 233 
LU9 H100 H100 H 0  0 N N N 132.630 161.586 136.494 -16.266 -7.781 4.623   H100 LU9 234 
LU9 H101 H101 H 0  0 N N N 133.496 163.159 136.538 -16.436 -6.300 5.596   H101 LU9 235 
LU9 H102 H102 H 0  0 N N N 131.647 164.363 135.760 -18.443 -5.668 4.285   H102 LU9 236 
LU9 H103 H103 H 0  0 N N N 130.463 163.199 136.445 -18.274 -7.149 3.311   H103 LU9 237 
LU9 H104 H104 H 0  0 N N N 130.464 163.108 133.938 -19.941 -7.459 5.120   H104 LU9 238 
LU9 H105 H105 H 0  0 N N N 132.217 162.716 133.948 -18.535 -8.524 5.358   H105 LU9 239 
LU9 H106 H106 H 0  0 N N N 131.033 161.552 134.633 -18.705 -7.044 6.331   H106 LU9 240 
LU9 H107 H107 H 0  0 N N N 138.873 170.112 152.331 1.616   3.793  1.549   H107 LU9 241 
LU9 H108 H108 H 0  0 N N N 137.659 170.771 150.582 3.783   2.863  2.274   H108 LU9 242 
LU9 H109 H109 H 0  0 N N N 135.523 172.010 152.361 4.140   2.132  -0.669  H109 LU9 243 
LU9 H110 H110 H 0  0 N N N 135.450 169.266 151.067 3.799   0.363  1.797   H110 LU9 244 
LU9 H111 H111 H 0  0 N N N 135.671 168.796 153.810 1.940   0.863  -0.573  H111 LU9 245 
LU9 H112 H112 H 0  0 N N N 138.161 168.152 152.579 1.946   -1.467 0.388   H112 LU9 246 
LU9 H113 H113 H 0  0 N N N 136.915 168.063 151.289 1.529   -0.768 1.971   H113 LU9 247 
LU9 H114 H114 H 0  0 N N N 134.717 163.210 151.960 -2.388  -3.973 -0.719  H114 LU9 248 
LU9 H115 H115 H 0  0 N N N 132.877 165.387 153.092 -0.747  -4.239 1.842   H115 LU9 249 
LU9 H116 H116 H 0  0 N N N 132.442 163.146 154.123 -0.766  -6.222 0.271   H116 LU9 250 
LU9 H117 H117 H 0  0 N N N 134.197 162.964 154.455 -0.139  -5.150 -1.004  H117 LU9 251 
LU9 H118 H118 H 0  0 N N N 137.377 173.501 151.824 4.563   4.454  -0.049  H118 LU9 252 
LU9 H119 H119 H 0  0 N N N 132.367 160.950 157.449 1.180   -9.755 -0.466  H119 LU9 253 
LU9 H121 H121 H 0  0 N N N 135.239 164.670 160.299 4.940   -5.833 -2.764  H121 LU9 254 
LU9 H122 H122 H 0  0 N N N 138.009 164.568 157.872 2.971   -2.630 -3.011  H122 LU9 255 
LU9 H123 H123 H 0  0 N N N 138.053 161.228 155.058 0.541   -4.382 -5.627  H123 LU9 256 
LU9 H124 H124 H 0  0 N N N 135.359 173.856 148.555 8.917   2.723  -2.114  H124 LU9 257 
LU9 H125 H125 H 0  0 N N N 131.909 168.388 163.364 9.358   -6.229 2.597   H125 LU9 258 
LU9 H126 H126 H 0  0 N N N 130.767 169.758 161.673 7.448   -7.003 5.266   H126 LU9 259 
LU9 H127 H127 H 0  0 N N N 128.706 167.097 160.667 4.244   -9.701 3.155   H127 LU9 260 
LU9 H82  H82  H 0  1 N N N 133.835 169.071 152.735 3.850   -1.329 0.133   H82  LU9 261 
LU9 H89  H89  H 0  1 N N N 128.739 167.641 155.948 0.747   -8.170 4.272   H89  LU9 262 
LU9 H161 H161 H 0  0 N N N 135.012 169.881 136.033 -8.734  5.400  -12.349 H161 LU9 263 
LU9 H160 H160 H 0  0 N N N 136.670 170.513 135.752 -7.974  3.879  -12.875 H160 LU9 264 
LU9 H163 H163 H 0  0 N N N 135.494 170.808 133.693 -10.196 2.995  -13.529 H163 LU9 265 
LU9 H162 H162 H 0  0 N N N 135.577 172.434 134.452 -10.956 4.516  -13.003 H162 LU9 266 
LU9 H164 H164 H 0  0 N N N 133.331 172.005 133.491 -10.584 4.509  -15.454 H164 LU9 267 
LU9 H166 H166 H 0  0 N N N 133.165 170.541 134.519 -9.604  5.766  -14.663 H166 LU9 268 
LU9 H165 H165 H 0  0 N N N 133.248 172.167 135.278 -8.844  4.245  -15.189 H165 LU9 269 
LU9 H149 H149 H 0  0 N N N 135.401 165.415 139.410 -11.802 8.047  2.293   H149 LU9 270 
LU9 H152 H152 H 0  0 N N N 135.658 168.079 139.279 -12.554 9.098  -0.473  H152 LU9 271 
LU9 H151 H151 H 0  0 N N N 137.194 167.658 138.446 -13.535 7.993  0.520   H151 LU9 272 
LU9 H150 H150 H 0  0 N N N 137.188 165.465 139.238 -10.821 9.152  1.300   H150 LU9 273 
LU9 H154 H154 H 0  0 N N N 135.224 168.027 136.891 -13.666 9.712  2.303   H154 LU9 274 
LU9 H153 H153 H 0  0 N N N 134.438 166.589 137.628 -12.685 10.816 1.310   H153 LU9 275 
LU9 H155 H155 H 0  0 N N N 136.059 165.097 136.739 -14.417 10.762 -0.463  H155 LU9 276 
LU9 H156 H156 H 0  0 N N N 137.230 166.420 136.411 -15.399 9.658  0.530   H156 LU9 277 
LU9 H157 H157 H 0  0 N N N 136.198 165.592 134.310 -15.529 11.376 2.313   H157 LU9 278 
LU9 H158 H158 H 0  0 N N N 134.566 165.976 134.955 -14.548 12.481 1.320   H158 LU9 279 
LU9 H159 H159 H 0  0 N N N 135.737 167.299 134.627 -16.173 12.001 0.775   H159 LU9 280 
LU9 H140 H140 H 0  0 N N N 140.407 173.821 140.920 8.253   15.570 4.415   H140 LU9 281 
LU9 H141 H141 H 0  0 N N N 141.017 175.135 139.857 6.708   16.235 3.834   H141 LU9 282 
LU9 H142 H142 H 0  0 N N N 138.611 175.857 139.630 6.128   16.909 6.149   H142 LU9 283 
LU9 H143 H143 H 0  0 N N N 138.194 174.286 140.395 7.673   16.244 6.730   H143 LU9 284 
LU9 H144 H144 H 0  0 N N N 138.850 173.059 138.559 8.903   17.826 5.270   H144 LU9 285 
LU9 H145 H145 H 0  0 N N N 140.199 174.175 138.159 7.358   18.491 4.689   H145 LU9 286 
LU9 H146 H146 H 0  0 N N N 138.439 174.215 136.372 8.323   18.500 7.584   H146 LU9 287 
LU9 H147 H147 H 0  0 N N N 137.207 174.694 137.588 8.313   19.903 6.489   H147 LU9 288 
LU9 H148 H148 H 0  0 N N N 138.556 175.811 137.188 6.777   19.165 7.003   H148 LU9 289 
LU9 H130 H130 H 0  0 N N N 131.671 167.887 141.037 17.164  -0.785 -3.559  H130 LU9 290 
LU9 H129 H129 H 0  0 N N N 133.198 168.427 141.814 16.823  -2.415 -2.931  H129 LU9 291 
LU9 H131 H131 H 0  0 N N N 133.564 169.474 139.802 16.931  -3.324 -5.236  H131 LU9 292 
LU9 H132 H132 H 0  0 N N N 132.470 170.730 140.475 17.272  -1.693 -5.863  H132 LU9 293 
LU9 H134 H134 H 0  0 N N N 131.638 170.289 138.285 19.335  -1.597 -4.491  H134 LU9 294 
LU9 H133 H133 H 0  0 N N N 130.536 169.403 139.393 18.994  -3.228 -3.864  H133 LU9 295 
LU9 H136 H136 H 0  0 N N N 132.229 167.366 138.930 19.101  -4.136 -6.168  H136 LU9 296 
LU9 H135 H135 H 0  0 N N N 132.621 168.309 137.452 19.443  -2.506 -6.795  H135 LU9 297 
LU9 H138 H138 H 0  0 N N N 130.855 166.609 136.991 21.506  -2.410 -5.423  H138 LU9 298 
LU9 H139 H139 H 0  0 N N N 129.819 167.331 138.269 21.164  -4.040 -4.796  H139 LU9 299 
LU9 H137 H137 H 0  0 N N N 130.211 168.274 136.792 21.534  -3.810 -6.522  H137 LU9 300 
# 
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 
LU9 C612 C611 SING N N 1   
LU9 C89  C88  SING N N 2   
LU9 C611 C610 SING N N 3   
LU9 C514 C513 SING N N 4   
LU9 C610 C69  SING N N 5   
LU9 C88  C87  SING N N 6   
LU9 C513 C512 SING N N 7   
LU9 C87  C86  SING N N 8   
LU9 C69  C68  SING N N 9   
LU9 C113 C112 SING N N 10  
LU9 C512 C511 SING N N 11  
LU9 C314 C313 SING N N 12  
LU9 C313 C312 SING N N 13  
LU9 C86  C85  SING N N 14  
LU9 C68  C67  SING N N 15  
LU9 C112 C111 SING N N 16  
LU9 C511 C510 SING N N 17  
LU9 C85  C84  SING N N 18  
LU9 C312 C311 SING N N 19  
LU9 C67  C66  SING N N 20  
LU9 C510 C59  SING N N 21  
LU9 C111 C110 SING N N 22  
LU9 C84  C83  SING N N 23  
LU9 C311 C310 SING N N 24  
LU9 C110 C19  SING N N 25  
LU9 C66  C65  SING N N 26  
LU9 C59  C58  SING N N 27  
LU9 C83  C82  SING N N 28  
LU9 C310 C39  SING N N 29  
LU9 C58  C57  SING N N 30  
LU9 C19  C18  SING N N 31  
LU9 C65  C64  SING N N 32  
LU9 C39  C38  SING N N 33  
LU9 C82  C81  SING N N 34  
LU9 C57  C56  SING N N 35  
LU9 C18  C17  SING N N 36  
LU9 C64  C63  SING N N 37  
LU9 C81  O81  DOUB N N 38  
LU9 C81  O73  SING N N 39  
LU9 C38  C37  SING N N 40  
LU9 C56  C55  SING N N 41  
LU9 C37  C36  SING N N 42  
LU9 C17  C16  SING N N 43  
LU9 C63  C62  SING N N 44  
LU9 C36  C35  SING N N 45  
LU9 O73  C73  SING N N 46  
LU9 C55  C54  SING N N 47  
LU9 C16  C15  SING N N 48  
LU9 C62  C61  SING N N 49  
LU9 C35  C34  SING N N 50  
LU9 C54  C53  SING N N 51  
LU9 C73  C72  SING N N 52  
LU9 C61  O53  SING N N 53  
LU9 C61  O61  DOUB N N 54  
LU9 O53  C53  SING N N 55  
LU9 C15  C14  SING N N 56  
LU9 C34  C33  SING N N 57  
LU9 C53  C52  SING N N 58  
LU9 C72  C71  SING N N 59  
LU9 C33  O33  SING N N 60  
LU9 C33  C32  SING N N 61  
LU9 C14  C13  SING N N 62  
LU9 C52  C51  SING N N 63  
LU9 C71  O71  DOUB N N 64  
LU9 C71  OB3  SING N N 65  
LU9 C13  O13  SING N N 66  
LU9 C13  C12  SING N N 67  
LU9 O51  C51  DOUB N N 68  
LU9 C51  NB2  SING N N 69  
LU9 C32  C31  SING N N 70  
LU9 O01  C11  DOUB N N 71  
LU9 OB3  CB3  SING N N 72  
LU9 C12  C11  SING N N 73  
LU9 C11  NA2  SING N N 74  
LU9 NB2  CB2  SING N N 75  
LU9 OPB3 PB   SING N N 76  
LU9 OA3  C31  SING N N 77  
LU9 OA3  CA3  SING N N 78  
LU9 C31  O31  DOUB N N 79  
LU9 CB3  CB2  SING N N 80  
LU9 CB3  CB4  SING N N 81  
LU9 CB2  CB1  SING N N 82  
LU9 NA2  CA2  SING N N 83  
LU9 OPB4 PB   SING N N 84  
LU9 CA2  CA3  SING N N 85  
LU9 CA2  CA1  SING N N 86  
LU9 PB   OB4  SING N N 87  
LU9 PB   OPB2 DOUB N N 88  
LU9 CA3  CA4  SING N N 89  
LU9 OB4  CB4  SING N N 90  
LU9 CB4  CB5  SING N N 91  
LU9 CA4  OA4  SING N N 92  
LU9 CA4  CA5  SING N N 93  
LU9 CA6  OA6  SING N N 94  
LU9 CA6  CA5  SING N N 95  
LU9 CB1  OA6  SING N N 96  
LU9 CB1  OB5  SING N N 97  
LU9 CA1  OA1  SING N N 98  
LU9 CA1  OA5  SING N N 99  
LU9 CA5  OA5  SING N N 100 
LU9 CB5  OB5  SING N N 101 
LU9 CB5  CB6  SING N N 102 
LU9 OA1  PA   SING N N 103 
LU9 CB6  OB6  SING N N 104 
LU9 PA   OPA2 DOUB N N 105 
LU9 PA   OPA3 SING N N 106 
LU9 PA   OPA4 SING N N 107 
LU9 OB6  C02  SING N N 108 
LU9 O08  C08  SING N N 109 
LU9 C08  C07  SING N N 110 
LU9 O02  C01  SING N N 111 
LU9 C01  C02  SING N N 112 
LU9 C01  O03  DOUB N N 113 
LU9 C02  O04  SING N N 114 
LU9 C02  C04  SING N N 115 
LU9 O8   C8   SING N N 116 
LU9 O04  C03  SING N N 117 
LU9 O11  C1   DOUB N N 118 
LU9 C03  C07  SING N N 119 
LU9 C03  C06  SING N N 120 
LU9 O07  C07  SING N N 121 
LU9 C8   C7   SING N N 122 
LU9 C04  C05  SING N N 123 
LU9 C05  C06  SING N N 124 
LU9 C05  O05  SING N N 125 
LU9 C1   O12  SING N N 126 
LU9 C1   C2   SING N N 127 
LU9 C06  O06  SING N N 128 
LU9 O6   C2   SING N N 129 
LU9 O6   C6   SING N N 130 
LU9 C7   C6   SING N N 131 
LU9 C7   O7   SING N N 132 
LU9 C2   O05  SING N N 133 
LU9 C2   C3   SING N N 134 
LU9 C6   C5   SING N N 135 
LU9 C3   C4   SING N N 136 
LU9 O5   C5   SING N N 137 
LU9 C5   C4   SING N N 138 
LU9 C4   O4   SING N N 139 
LU9 C12  H1   SING N N 140 
LU9 C12  H2   SING N N 141 
LU9 O12  H3   SING N N 142 
LU9 O13  H4   SING N N 143 
LU9 C3   H5   SING N N 144 
LU9 C3   H6   SING N N 145 
LU9 C32  H7   SING N N 146 
LU9 C32  H8   SING N N 147 
LU9 C33  H9   SING N N 148 
LU9 C34  H10  SING N N 149 
LU9 C34  H11  SING N N 150 
LU9 C35  H12  SING N N 151 
LU9 C35  H13  SING N N 152 
LU9 C36  H14  SING N N 153 
LU9 C36  H15  SING N N 154 
LU9 C37  H16  SING N N 155 
LU9 C37  H17  SING N N 156 
LU9 C38  H18  SING N N 157 
LU9 C38  H19  SING N N 158 
LU9 C39  H20  SING N N 159 
LU9 C39  H21  SING N N 160 
LU9 CB1  H22  SING N N 161 
LU9 CB2  H23  SING N N 162 
LU9 NB2  H24  SING N N 163 
LU9 CB3  H25  SING N N 164 
LU9 C03  H26  SING N N 165 
LU9 C04  H27  SING N N 166 
LU9 C04  H28  SING N N 167 
LU9 C05  H29  SING N N 168 
LU9 C06  H30  SING N N 169 
LU9 C07  H31  SING N N 170 
LU9 C08  H32  SING N N 171 
LU9 C08  H33  SING N N 172 
LU9 C13  H34  SING N N 173 
LU9 C14  H35  SING N N 174 
LU9 C14  H36  SING N N 175 
LU9 C15  H37  SING N N 176 
LU9 C15  H38  SING N N 177 
LU9 C16  H39  SING N N 178 
LU9 C16  H40  SING N N 179 
LU9 C17  H41  SING N N 180 
LU9 C17  H42  SING N N 181 
LU9 C18  H43  SING N N 182 
LU9 C18  H44  SING N N 183 
LU9 C19  H45  SING N N 184 
LU9 C19  H46  SING N N 185 
LU9 C4   H47  SING N N 186 
LU9 C5   H48  SING N N 187 
LU9 C52  H49  SING N N 188 
LU9 C52  H50  SING N N 189 
LU9 C53  H51  SING N N 190 
LU9 C54  H52  SING N N 191 
LU9 C54  H53  SING N N 192 
LU9 C55  H54  SING N N 193 
LU9 C55  H55  SING N N 194 
LU9 C56  H56  SING N N 195 
LU9 C56  H57  SING N N 196 
LU9 C57  H58  SING N N 197 
LU9 C57  H59  SING N N 198 
LU9 C58  H60  SING N N 199 
LU9 C58  H61  SING N N 200 
LU9 C59  H62  SING N N 201 
LU9 C59  H63  SING N N 202 
LU9 C6   H64  SING N N 203 
LU9 C62  H65  SING N N 204 
LU9 C62  H66  SING N N 205 
LU9 C63  H67  SING N N 206 
LU9 C63  H68  SING N N 207 
LU9 C64  H69  SING N N 208 
LU9 C64  H70  SING N N 209 
LU9 C65  H71  SING N N 210 
LU9 C65  H72  SING N N 211 
LU9 C66  H73  SING N N 212 
LU9 C66  H74  SING N N 213 
LU9 C67  H75  SING N N 214 
LU9 C67  H76  SING N N 215 
LU9 C68  H77  SING N N 216 
LU9 C68  H78  SING N N 217 
LU9 C69  H79  SING N N 218 
LU9 C69  H80  SING N N 219 
LU9 C7   H81  SING N N 220 
LU9 C72  H83  SING N N 221 
LU9 C72  H84  SING N N 222 
LU9 C73  H85  SING N N 223 
LU9 C73  H86  SING N N 224 
LU9 C8   H87  SING N N 225 
LU9 C8   H88  SING N N 226 
LU9 C82  H90  SING N N 227 
LU9 C82  H91  SING N N 228 
LU9 C83  H92  SING N N 229 
LU9 C83  H93  SING N N 230 
LU9 C84  H94  SING N N 231 
LU9 C84  H95  SING N N 232 
LU9 C85  H96  SING N N 233 
LU9 C85  H97  SING N N 234 
LU9 C86  H98  SING N N 235 
LU9 C86  H99  SING N N 236 
LU9 C87  H100 SING N N 237 
LU9 C87  H101 SING N N 238 
LU9 C88  H102 SING N N 239 
LU9 C88  H103 SING N N 240 
LU9 C89  H104 SING N N 241 
LU9 C89  H105 SING N N 242 
LU9 C89  H106 SING N N 243 
LU9 CA1  H107 SING N N 244 
LU9 CA2  H108 SING N N 245 
LU9 CA3  H109 SING N N 246 
LU9 CA4  H110 SING N N 247 
LU9 CA5  H111 SING N N 248 
LU9 CA6  H112 SING N N 249 
LU9 CA6  H113 SING N N 250 
LU9 CB4  H114 SING N N 251 
LU9 CB5  H115 SING N N 252 
LU9 CB6  H116 SING N N 253 
LU9 CB6  H117 SING N N 254 
LU9 NA2  H118 SING N N 255 
LU9 O02  H119 SING N N 256 
LU9 O06  H121 SING N N 257 
LU9 O07  H122 SING N N 258 
LU9 O08  H123 SING N N 259 
LU9 O33  H124 SING N N 260 
LU9 O4   H125 SING N N 261 
LU9 O5   H126 SING N N 262 
LU9 O7   H127 SING N N 263 
LU9 OA4  H82  SING N N 264 
LU9 O8   H89  SING N N 265 
LU9 C610 H161 SING N N 266 
LU9 C610 H160 SING N N 267 
LU9 C611 H163 SING N N 268 
LU9 C611 H162 SING N N 269 
LU9 C612 H164 SING N N 270 
LU9 C612 H166 SING N N 271 
LU9 C612 H165 SING N N 272 
LU9 C510 H149 SING N N 273 
LU9 C511 H151 SING N N 274 
LU9 C511 H152 SING N N 275 
LU9 C510 H150 SING N N 276 
LU9 C512 H154 SING N N 277 
LU9 C512 H153 SING N N 278 
LU9 C513 H155 SING N N 279 
LU9 C513 H156 SING N N 280 
LU9 C514 H157 SING N N 281 
LU9 C514 H158 SING N N 282 
LU9 C514 H159 SING N N 283 
LU9 C110 H140 SING N N 284 
LU9 C110 H141 SING N N 285 
LU9 C111 H142 SING N N 286 
LU9 C111 H143 SING N N 287 
LU9 C112 H144 SING N N 288 
LU9 C112 H145 SING N N 289 
LU9 C113 H146 SING N N 290 
LU9 C113 H147 SING N N 291 
LU9 C113 H148 SING N N 292 
LU9 C310 H130 SING N N 293 
LU9 C310 H129 SING N N 294 
LU9 C311 H131 SING N N 295 
LU9 C311 H132 SING N N 296 
LU9 C312 H134 SING N N 297 
LU9 C312 H133 SING N N 298 
LU9 C313 H136 SING N N 299 
LU9 C313 H135 SING N N 300 
LU9 C314 H138 SING N N 301 
LU9 C314 H139 SING N N 302 
LU9 C314 H137 SING N N 303 
# 
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 
LU9 InChI            InChI                1.06  "InChI=1S/C93H168N2O39P2/c1-6-11-16-21-26-30-34-38-43-48-64(99)55-77(108)129-86-78(94-72(103)54-63(98)47-42-37-33-29-24-19-14-9-4)89(134-136(119,120)121)126-70(82(86)111)61-123-88-79(95-73(104)56-65(49-44-39-35-31-27-22-17-12-7-2)125-75(106)51-46-41-36-32-28-23-18-13-8-3)87(128-76(107)52-53-122-74(105)50-45-40-25-20-15-10-5)85(133-135(116,117)118)71(127-88)62-124-92(90(112)113)58-69(81(110)84(131-92)68(102)60-97)130-93(91(114)115)57-66(100)80(109)83(132-93)67(101)59-96/h63-71,78-89,96-102,109-111H,6-62H2,1-5H3,(H,94,103)(H,95,104)(H,112,113)(H,114,115)(H2,116,117,118)(H2,119,120,121)/p-4/t63-,64+,65-,66-,67-,68-,69-,70-,71-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,92-,93-/m1/s1" 
LU9 InChIKey         InChI                1.06  VKIJVPHKEVBYMR-HZMIYFLPSA-J                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                            
LU9 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCC[C@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O[C@@]4(C[C@@H](O)[C@@H](O)[C@H](O4)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O[P]([O-])([O-])=O)[C@H](OC(=O)CCOC(=O)CCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@H](O[P]([O-])([O-])=O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCC"                                                                                                                                                                                                                                                                                                                                                                        
LU9 SMILES           CACTVS               3.385 "CCCCCCCCCCC[CH](O)CC(=O)O[CH]1[CH](O)[CH](CO[CH]2O[CH](CO[C]3(C[CH](O[C]4(C[CH](O)[CH](O)[CH](O4)[CH](O)CO)C(O)=O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH](O[P]([O-])([O-])=O)[CH](OC(=O)CCOC(=O)CCCCCCCC)[CH]2NC(=O)C[CH](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[CH](O[P]([O-])([O-])=O)[CH]1NC(=O)C[CH](O)CCCCCCCCCC"                                                                                                                                                                                                                                                                                                                                                                                                          
LU9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCC[C@@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OP(=O)([O-])[O-])OC(=O)CCOC(=O)CCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCC)O)O"                                                                                                                                                                                                                                                                                                                                                                          
LU9 SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(CC(=O)OC1C(C(OC(C1O)COC2C(C(C(C(O2)COC3(CC(C(C(O3)C(CO)O)O)OC4(CC(C(C(O4)C(CO)O)O)O)C(=O)O)C(=O)O)OP(=O)([O-])[O-])OC(=O)CCOC(=O)CCCCCCCC)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OP(=O)([O-])[O-])NC(=O)CC(CCCCCCCCCC)O)O"                                                                                                                                                                                                                                                                                                                                                                                                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           LU9 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-[[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-carboxy-5-oxidanyl-oxan-2-yl]oxymethyl]-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-4-(3-nonanoyloxypropanoyloxy)-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-4-[(3~{S})-3-oxidanyltetradecanoyl]oxy-5-[[(3~{R})-3-oxidanyltridecanoyl]amino]-6-phosphonatooxy-oxan-2-yl]methoxy]oxan-3-yl] phosphate" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      LU9 
_pdbx_chem_comp_synonyms.name         LIPOPOLYSACCHARIDE 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_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 
LU9 "Create component"  2022-07-12 PDBE 
LU9 "Modify synonyms"   2022-07-20 PDBE 
LU9 "Modify descriptor" 2022-08-22 RCSB 
LU9 "Initial release"   2022-10-05 RCSB 
# 
