# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Oct 11 19:08:24 2022
#   Inital geometry file: a 325 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 6YX  6YX  "[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl]oxy-phosphoryl] phosphono hydrogen phosphate"  ligand  123  97  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6YX
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 6YX  O01  O  OH1   0  -0.624   -7.2000  23.2498  -21.4607
 6YX  P02  P  P     0   1.426   -8.5995  23.8904  -21.8001
 6YX  O03  O  O2    0  -0.664   -8.3986  25.4608  -21.3278
 6YX  P04  P  P     0   1.464   -8.7767  26.7495  -22.1695
 6YX  O05  O  OH1   0  -0.595   -7.6775  26.7899  -23.2888
 6YX  O06  O  O2    0  -0.722   -8.3261  27.8989  -21.1310
 6YX  P07  P  P     0   1.404   -9.2703  28.6124  -20.0236
 6YX  O08  O  O     0  -0.651  -10.1215  27.6889  -19.2726
 6YX  O09  O  O2    0  -0.712  -10.0281  29.6863  -20.9679
 6YX  P10  P  P     0   1.420  -11.3540  30.5200  -20.5620
 6YX  O11  O  O     0  -0.696  -11.5818  30.6757  -19.1251
 6YX  O12  O  O2    0  -0.588  -12.5239  29.6688  -21.2589
 6YX  P13  P  P     0   1.445  -12.8806  29.2496  -22.7894
 6YX  O14  O  OH1   0  -0.699  -11.5431  28.9068  -23.5026
 6YX  O15  O  O2    0  -0.566  -13.2380  30.6952  -23.4161
 6YX  P16  P  P     0   1.457  -12.9007  31.4242  -24.8169
 6YX  O17  O  OH1   0  -0.695  -12.9875  30.2925  -25.9134
 6YX  O18  O  O2    0  -0.624  -11.2996  31.5699  -24.7525
 6YX  P19  P  P     0   1.520  -10.3483  32.8370  -24.4433
 6YX  O20  O  O     0  -0.651  -11.0067  33.9688  -23.7895
 6YX  O21  O  O2    0  -0.630   -9.7075  33.1372  -25.8981
 6YX  P22  P  P     0   1.411  -10.4235  33.5955  -27.2651
 6YX  O23  O  O2    0  -0.545   -9.1304  33.3748  -28.2139
 6YX  P24  P  P     0   1.445   -8.6618  34.0634  -29.5785
 6YX  O25  O  OH1   0  -0.610   -7.9711  35.3836  -29.1198
 6YX  O26  O  O2    0  -0.680  -10.0869  34.4892  -30.2104
 6YX  P27  P  P     0   1.510  -10.4584  34.9521  -31.7143
 6YX  O28  O  OH1   0  -0.695  -10.0806  33.7457  -32.6530
 6YX  O29  O  O2    0  -0.692   -9.2054  35.9412  -31.9822
 6YX  P30  P  P     0   1.477   -8.5384  36.4373  -33.3700
 6YX  O31  O  O     0  -0.791   -9.3138  36.2057  -34.5869
 6YX  O32  O  O2    0  -0.569   -7.1542  35.5938  -33.3969
 6YX  P33  P  P     0   1.426   -6.1060  35.3018  -32.2096
 6YX  O34  O  O     0  -0.675   -6.3631  36.1002  -30.9904
 6YX  O35  O  O2    0  -0.678   -4.7494  35.6797  -32.9707
 6YX  P36  P  P     0   1.463   -3.3492  35.9855  -32.2075
 6YX  O37  O  OH1   0  -0.582   -3.4967  37.5377  -31.9939
 6YX  O38  O  O2    0  -0.564   -2.3662  35.8810  -33.4730
 6YX  P39  P  P     0   1.430   -1.2482  34.7974  -33.9182
 6YX  O40  O  OH1   0  -0.753   -2.0081  33.4248  -34.0519
 6YX  O41  O  O2    0  -0.727   -0.4247  34.4630  -32.5799
 6YX  P42  P  P     0   1.488    0.4636  35.3608  -31.5736
 6YX  O43  O  O2    0  -0.604    0.1617  34.5455  -30.2141
 6YX  P44  P  P     0   1.413    1.0243  33.5429  -29.3111
 6YX  O45  O  OH1   0  -0.642    0.3344  32.1690  -29.6527
 6YX  O46  O  O2    0  -0.596    0.3825  33.8876  -27.8663
 6YX  P47  P  P     0   1.418    0.0316  35.2265  -27.0617
 6YX  O48  O  OH1   0  -0.628   -0.9840  36.0498  -27.9453
 6YX  O49  O  O2    0  -0.539    1.3801  36.0918  -27.3258
 6YX  P50  P  P     0   1.444    1.8396  37.5271  -26.7798
 6YX  O51  O  OH1   0  -0.626    1.4283  37.6132  -25.2698
 6YX  O52  O  O2    0  -0.728    0.7318  38.5419  -27.3551
 6YX  P53  P  P     0   1.492    0.5904  39.3099  -28.7606
 6YX  O54  O  O     0  -0.674    0.6291  38.4683  -29.9651
 6YX  O55  O  O2    0  -0.656    1.8595  40.2862  -28.7731
 6YX  P56  P  P     0   1.479    2.2725  41.6104  -27.9467
 6YX  O57  O  O     0  -0.647    1.8399  42.8926  -28.5069
 6YX  O58  O  O2    0  -0.654    3.8585  41.3892  -28.0448
 6YX  P59  P  P     0   1.470    5.0062  40.9706  -26.9834
 6YX  O60  O  OH1   0  -0.640    4.4713  39.7403  -26.1729
 6YX  O61  O  O2    0  -0.753    4.8076  42.1826  -25.9347
 6YX  P62  P  P     0   1.472    5.5870  42.6792  -24.6078
 6YX  O63  O  O2    0  -0.566    4.9008  44.1265  -24.4654
 6YX  P64  P  P     0   1.445    4.6078  45.2130  -25.6354
 6YX  O65  O  O     0  -0.794    5.5858  45.2067  -26.7274
 6YX  O66  O  O2    0  -0.653    4.5390  46.5004  -24.6893
 6YX  P67  P  P     0   1.441    5.2841  47.9383  -24.9018
 6YX  O68  O  O     0  -0.688    6.7498  47.8705  -24.8512
 6YX  O69  O  OH1   0  -0.686    4.5469  48.8030  -23.7979
 6YX  O70  O  OH1   0  -0.700    4.5899  48.3969  -26.2510
 6YX  O71  O  OH1   0  -0.635    3.0790  45.0186  -25.9801
 6YX  O72  O  O     0  -0.662    7.0471  42.6304  -24.6908
 6YX  O73  O  OH1   0  -0.665    4.8726  41.9391  -23.4141
 6YX  O74  O  O     0  -0.615    6.3127  40.8940  -27.6348
 6YX  O75  O  OH1   0  -0.699    1.8297  41.2261  -26.4822
 6YX  O76  O  OH1   0  -0.654   -0.6853  40.1513  -28.4160
 6YX  O77  O  O     0  -0.758    3.2318  37.8120  -27.1740
 6YX  O78  O  O     0  -0.791   -0.2989  34.9410  -25.6672
 6YX  O79  O  O     0  -0.690    2.4812  33.6531  -29.3763
 6YX  O80  O  OH1   0  -0.635   -0.4177  36.6497  -31.4164
 6YX  O81  O  O     0  -0.727    1.8805  35.4868  -31.9138
 6YX  O82  O  O     0  -0.722   -0.4654  35.3259  -35.0343
 6YX  O83  O  O     0  -0.635   -3.0681  35.0990  -31.0760
 6YX  O84  O  OH1   0  -0.689   -6.0420  33.7486  -32.0773
 6YX  O85  O  OH1   0  -0.639   -8.1527  37.8951  -32.9248
 6YX  O86  O  O     0  -0.559  -11.7963  35.5331  -31.7858
 6YX  O87  O  O     0  -0.689   -7.8954  33.1466  -30.4483
 6YX  O88  O  OH1   0  -0.770  -10.5123  35.1657  -27.1551
 6YX  O89  O  O     0  -0.699  -11.6229  32.8394  -27.6286
 6YX  O90  O  OH1   0  -0.627   -9.0829  32.1635  -23.7971
 6YX  O91  O  O     0  -0.695  -13.6821  32.6523  -24.9569
 6YX  O92  O  O     0  -0.721  -13.9962  28.3019  -22.7925
 6YX  O93  O  OH1   0  -0.625  -11.1105  31.7908  -21.4703
 6YX  O94  O  OH1   0  -0.596   -8.2523  29.5382  -19.2640
 6YX  O95  O  O     0  -0.723  -10.1970  26.8411  -22.5708
 6YX  O96  O  O     0  -0.800   -9.1294  23.8240  -23.1680
 6YX  O97  O  OH1   0  -0.664   -9.4284  23.2799  -20.6055
 6YX  H1   H  HOH1  0   0.542   -6.5178  23.3719  -22.1372
 6YX  H2   H  HOH1  0   0.513   -7.8758  27.3364  -24.0647
 6YX  H3   H  HOH1  0   0.546  -11.0008  28.1121  -23.2038
 6YX  H4   H  HOH1  0   0.519  -13.8530  30.2001  -26.3400
 6YX  H5   H  HOH1  0   0.544   -7.3139  35.7475  -29.7819
 6YX  H6   H  HOH1  0   0.485  -10.8168  33.1797  -32.9337
 6YX  H7   H  HOH1  0   0.557   -2.9128  37.9263  -31.3263
 6YX  H8   H  HOH1  0   0.484   -2.3543  33.2292  -34.9359
 6YX  H9   H  HOH1  0   0.498    0.8672  31.3821  -29.4616
 6YX  H10  H  HOH1  0   0.550   -1.9226  35.9177  -27.7386
 6YX  H11  H  HOH1  0   0.546    2.0449  37.2146  -24.6362
 6YX  H12  H  HOH1  0   0.554    4.1023  38.9650  -26.6632
 6YX  H13  H  HOH1  0   0.503    5.0084  48.8570  -22.9487
 6YX  H14  H  HOH1  0   0.478    5.0805  49.0624  -26.7556
 6YX  H15  H  HOH1  0   0.562    2.8903  44.6044  -26.8374
 6YX  H16  H  HOH1  0   0.542    5.4341  41.3080  -22.9390
 6YX  H17  H  HOH1  0   0.529    1.5981  41.9660  -25.8966
 6YX  H18  H  HOH1  0   0.538   -1.2155  40.4520  -29.1720
 6YX  H19  H  HOH1  0   0.564    0.0257  37.3836  -30.8969
 6YX  H20  H  HOH1  0   0.524   -6.6943  33.3912  -31.4115
 6YX  H21  H  HOH1  0   0.558   -7.8672  38.4907  -33.6356
 6YX  H22  H  HOH1  0   0.466  -11.3968  35.5430  -27.2850
 6YX  H23  H  HOH1  0   0.501   -9.0350  32.2228  -22.8313
 6YX  H24  H  HOH1  0   0.536  -11.6804  32.5549  -21.2864
 6YX  H25  H  HOH1  0   0.494   -7.9244  29.1894  -18.4215
 6YX  H26  H  HOH1  0   0.548  -10.3877  23.3982  -20.6696

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 6YX  O74  P59  double  1.462  0.020  1.462
 6YX  P59  O60  single  1.567  0.020  1.567
 6YX  P59  O58  single  1.618  0.020  1.618
 6YX  P59  O61  single  1.615  0.020  1.615
 6YX  O77  P50  double  1.475  0.020  1.475
 6YX  O58  P56  single  1.604  0.020  1.604
 6YX  O54  P53  double  1.470  0.020  1.470
 6YX  O72  P62  double  1.463  0.020  1.463
 6YX  O55  P53  single  1.601  0.020  1.601
 6YX  O55  P56  single  1.615  0.020  1.615
 6YX  O61  P62  single  1.617  0.020  1.617
 6YX  P53  O52  single  1.608  0.020  1.608
 6YX  P53  O76  single  1.567  0.020  1.567
 6YX  P56  O57  double  1.465  0.020  1.465
 6YX  P56  O75  single  1.578  0.020  1.578
 6YX  O65  P64  double  1.466  0.020  1.466
 6YX  P62  O73  single  1.576  0.020  1.576
 6YX  P62  O63  single  1.608  0.020  1.608
 6YX  O81  P42  double  1.463  0.020  1.463
 6YX  P50  O52  single  1.609  0.020  1.609
 6YX  P50  O51  single  1.567  0.020  1.567
 6YX  P50  O49  single  1.603  0.020  1.603
 6YX  O82  P39  double  1.462  0.020  1.462
 6YX  O40  P39  single  1.575  0.020  1.575
 6YX  O79  P44  double  1.463  0.020  1.463
 6YX  O49  P47  single  1.624  0.020  1.624
 6YX  P39  O41  single  1.607  0.020  1.607
 6YX  P39  O38  single  1.619  0.020  1.619
 6YX  O63  P64  single  1.623  0.020  1.623
 6YX  O41  P42  single  1.615  0.020  1.615
 6YX  P64  O71  single  1.579  0.020  1.579
 6YX  P64  O66  single  1.599  0.020  1.599
 6YX  P42  O80  single  1.569  0.020  1.569
 6YX  P42  O43  single  1.614  0.020  1.614
 6YX  O68  P67  double  1.468  0.020  1.468
 6YX  O31  P30  double  1.461  0.020  1.461
 6YX  P44  O43  single  1.601  0.020  1.601
 6YX  P44  O46  single  1.618  0.020  1.618
 6YX  P44  O45  single  1.575  0.020  1.575
 6YX  O70  P67  single  1.585  0.020  1.585
 6YX  O66  P67  single  1.633  0.020  1.633
 6YX  P47  O46  single  1.601  0.020  1.601
 6YX  P47  O78  double  1.461  0.020  1.461
 6YX  P47  O48  single  1.578  0.020  1.578
 6YX  P67  O69  single  1.584  0.020  1.584
 6YX  O38  P36  single  1.606  0.020  1.606
 6YX  O83  P36  double  1.465  0.020  1.465
 6YX  O85  P30  single  1.572  0.020  1.572
 6YX  O91  P16  double  1.462  0.020  1.462
 6YX  O86  P27  double  1.460  0.020  1.460
 6YX  P30  O32  single  1.621  0.020  1.621
 6YX  P30  O29  single  1.618  0.020  1.618
 6YX  O92  P13  double  1.464  0.020  1.464
 6YX  O35  P36  single  1.624  0.020  1.624
 6YX  O35  P33  single  1.601  0.020  1.601
 6YX  P36  O37  single  1.574  0.020  1.574
 6YX  O32  P33  single  1.610  0.020  1.610
 6YX  O15  P16  single  1.615  0.020  1.615
 6YX  O15  P13  single  1.616  0.020  1.616
 6YX  O17  P16  single  1.578  0.020  1.578
 6YX  P16  O18  single  1.609  0.020  1.609
 6YX  O12  P13  single  1.626  0.020  1.626
 6YX  O12  P10  single  1.606  0.020  1.606
 6YX  P13  O14  single  1.554  0.020  1.554
 6YX  O29  P27  single  1.619  0.020  1.619
 6YX  P33  O34  double  1.480  0.020  1.480
 6YX  P33  O84  single  1.560  0.020  1.560
 6YX  P27  O28  single  1.575  0.020  1.575
 6YX  P27  O26  single  1.617  0.020  1.617
 6YX  O11  P10  double  1.463  0.020  1.463
 6YX  P10  O93  single  1.581  0.020  1.581
 6YX  P10  O09  single  1.618  0.020  1.618
 6YX  O20  P19  double  1.464  0.020  1.464
 6YX  O18  P19  single  1.614  0.020  1.614
 6YX  O26  P24  single  1.616  0.020  1.616
 6YX  O89  P22  double  1.464  0.020  1.464
 6YX  O88  P22  single  1.577  0.020  1.577
 6YX  O09  P07  single  1.618  0.020  1.618
 6YX  P19  O21  single  1.618  0.020  1.618
 6YX  P19  O90  single  1.572  0.020  1.572
 6YX  P22  O21  single  1.610  0.020  1.610
 6YX  P22  O23  single  1.619  0.020  1.619
 6YX  O95  P04  double  1.479  0.020  1.479
 6YX  O05  P04  single  1.569  0.020  1.569
 6YX  P24  O87  double  1.478  0.020  1.478
 6YX  P24  O23  single  1.599  0.020  1.599
 6YX  P24  O25  single  1.559  0.020  1.559
 6YX  O08  P07  double  1.463  0.020  1.463
 6YX  P07  O06  single  1.621  0.020  1.621
 6YX  P07  O94  single  1.572  0.020  1.572
 6YX  P04  O06  single  1.613  0.020  1.613
 6YX  P04  O03  single  1.585  0.020  1.585
 6YX  O96  P02  double  1.469  0.020  1.469
 6YX  O03  P02  single  1.652  0.020  1.652
 6YX  P02  O97  single  1.577  0.020  1.577
 6YX  P02  O01  single  1.576  0.020  1.576
 6YX  O01  H1   single  0.850  0.020  0.980
 6YX  O05  H2   single  0.850  0.020  0.980
 6YX  O14  H3   single  0.850  0.020  0.980
 6YX  O17  H4   single  0.850  0.020  0.980
 6YX  O25  H5   single  0.850  0.020  0.980
 6YX  O28  H6   single  0.850  0.020  0.980
 6YX  O37  H7   single  0.850  0.020  0.980
 6YX  O40  H8   single  0.850  0.020  0.980
 6YX  O45  H9   single  0.850  0.020  0.980
 6YX  O48  H10  single  0.850  0.020  0.980
 6YX  O51  H11  single  0.850  0.020  0.980
 6YX  O60  H12  single  0.850  0.020  0.980
 6YX  O69  H13  single  0.850  0.020  0.980
 6YX  O70  H14  single  0.850  0.020  0.980
 6YX  O71  H15  single  0.850  0.020  0.980
 6YX  O73  H16  single  0.850  0.020  0.980
 6YX  O75  H17  single  0.850  0.020  0.980
 6YX  O76  H18  single  0.850  0.020  0.980
 6YX  O80  H19  single  0.850  0.020  0.980
 6YX  O84  H20  single  0.850  0.020  0.980
 6YX  O85  H21  single  0.850  0.020  0.980
 6YX  O88  H22  single  0.850  0.020  0.980
 6YX  O90  H23  single  0.850  0.020  0.980
 6YX  O93  H24  single  0.850  0.020  0.980
 6YX  O94  H25  single  0.850  0.020  0.980
 6YX  O97  H26  single  0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 6YX  H1   O01  P02  115.07  3.000
 6YX  O97  P02  O96  119.90  3.000
 6YX  O97  P02  O03  102.44  3.000
 6YX  O96  P02  O03  110.68  3.000
 6YX  O97  P02  O01   98.41  3.000
 6YX  O03  P02  O01  102.52  3.000
 6YX  O96  P02  O01  120.18  3.000
 6YX  P04  O03  P02  126.30  3.000
 6YX  O95  P04  O06  113.51  3.000
 6YX  O06  P04  O05  104.19  3.000
 6YX  O95  P04  O05  118.53  3.000
 6YX  O06  P04  O03   99.84  3.000
 6YX  O05  P04  O03  103.45  3.000
 6YX  O95  P04  O03  115.06  3.000
 6YX  H2   O05  P04  116.23  3.000
 6YX  P07  O06  P04  126.21  3.000
 6YX  O94  P07  O09  101.21  3.000
 6YX  O94  P07  O08  120.03  3.000
 6YX  O09  P07  O08  116.48  3.000
 6YX  O94  P07  O06  102.25  3.000
 6YX  O08  P07  O06  114.31  3.000
 6YX  O09  P07  O06   99.57  3.000
 6YX  P10  O09  P07  125.40  3.000
 6YX  O93  P10  O12  106.80  3.000
 6YX  O93  P10  O11  120.18  3.000
 6YX  O12  P10  O11  111.66  3.000
 6YX  O93  P10  O09   98.27  3.000
 6YX  O11  P10  O09  115.39  3.000
 6YX  O12  P10  O09  102.42  3.000
 6YX  P13  O12  P10  134.81  3.000
 6YX  O92  P13  O15  114.20  3.000
 6YX  O15  P13  O14  102.11  3.000
 6YX  O92  P13  O14  120.80  3.000
 6YX  O14  P13  O12  107.45  3.000
 6YX  O15  P13  O12  100.54  3.000
 6YX  O92  P13  O12  109.63  3.000
 6YX  H3   O14  P13  120.08  3.000
 6YX  P16  O15  P13  133.97  3.000
 6YX  O91  P16  O18  117.36  3.000
 6YX  O18  P16  O17   98.48  3.000
 6YX  O91  P16  O17  120.42  3.000
 6YX  O18  P16  O15  102.36  3.000
 6YX  O17  P16  O15  105.52  3.000
 6YX  O91  P16  O15  110.52  3.000
 6YX  H4   O17  P16  115.04  3.000
 6YX  P19  O18  P16  131.69  3.000
 6YX  O90  P19  O21   97.48  3.000
 6YX  O90  P19  O20  120.64  3.000
 6YX  O21  P19  O20  115.87  3.000
 6YX  O90  P19  O18  102.52  3.000
 6YX  O21  P19  O18  101.94  3.000
 6YX  O20  P19  O18  115.31  3.000
 6YX  P22  O21  P19  129.81  3.000
 6YX  O89  P22  O88  119.05  3.000
 6YX  O88  P22  O23  102.80  3.000
 6YX  O89  P22  O23  116.01  3.000
 6YX  O23  P22  O21   95.95  3.000
 6YX  O88  P22  O21  104.44  3.000
 6YX  O89  P22  O21  115.36  3.000
 6YX  P24  O23  P22  132.51  3.000
 6YX  O87  P24  O26  112.99  3.000
 6YX  O87  P24  O25  117.95  3.000
 6YX  O26  P24  O25  106.42  3.000
 6YX  O25  P24  O23  104.09  3.000
 6YX  O87  P24  O23  112.78  3.000
 6YX  O26  P24  O23  100.88  3.000
 6YX  H5   O25  P24  113.83  3.000
 6YX  P27  O26  P24  129.92  3.000
 6YX  O86  P27  O29  117.25  3.000
 6YX  O29  P27  O28  100.59  3.000
 6YX  O86  P27  O28  119.70  3.000
 6YX  O28  P27  O26  106.26  3.000
 6YX  O29  P27  O26   98.69  3.000
 6YX  O86  P27  O26  111.71  3.000
 6YX  H6   O28  P27  115.94  3.000
 6YX  P30  O29  P27  130.43  3.000
 6YX  O85  P30  O32  106.13  3.000
 6YX  O32  P30  O31  110.90  3.000
 6YX  O85  P30  O31  120.86  3.000
 6YX  O32  P30  O29  101.93  3.000
 6YX  O85  P30  O29   98.20  3.000
 6YX  O31  P30  O29  116.55  3.000
 6YX  P33  O32  P30  129.63  3.000
 6YX  O84  P33  O35  103.92  3.000
 6YX  O84  P33  O34  118.32  3.000
 6YX  O35  P33  O34  114.30  3.000
 6YX  O84  P33  O32  105.65  3.000
 6YX  O34  P33  O32  113.36  3.000
 6YX  O35  P33  O32   99.10  3.000
 6YX  P36  O35  P33  123.49  3.000
 6YX  O83  P36  O38  116.87  3.000
 6YX  O83  P36  O37  120.67  3.000
 6YX  O38  P36  O37  103.21  3.000
 6YX  O37  P36  O35   99.71  3.000
 6YX  O83  P36  O35  114.49  3.000
 6YX  O38  P36  O35   98.35  3.000
 6YX  H7   O37  P36  115.65  3.000
 6YX  P39  O38  P36  133.06  3.000
 6YX  O82  P39  O41  115.89  3.000
 6YX  O41  P39  O40   97.85  3.000
 6YX  O82  P39  O40  120.57  3.000
 6YX  O41  P39  O38  105.32  3.000
 6YX  O40  P39  O38  105.87  3.000
 6YX  O82  P39  O38  109.73  3.000
 6YX  H8   O40  P39  115.19  3.000
 6YX  P42  O41  P39  133.27  3.000
 6YX  O81  P42  O80  119.77  3.000
 6YX  O80  P42  O43  103.03  3.000
 6YX  O81  P42  O43  114.88  3.000
 6YX  O43  P42  O41   98.12  3.000
 6YX  O80  P42  O41  102.13  3.000
 6YX  O81  P42  O41  115.84  3.000
 6YX  P44  O43  P42  133.67  3.000
 6YX  O79  P44  O46  114.76  3.000
 6YX  O46  P44  O45  101.88  3.000
 6YX  O79  P44  O45  119.50  3.000
 6YX  O45  P44  O43  100.83  3.000
 6YX  O46  P44  O43   99.00  3.000
 6YX  O79  P44  O43  117.66  3.000
 6YX  H9   O45  P44  115.13  3.000
 6YX  P47  O46  P44  135.55  3.000
 6YX  O78  P47  O49  116.55  3.000
 6YX  O78  P47  O48  119.39  3.000
 6YX  O49  P47  O48   99.52  3.000
 6YX  O48  P47  O46  107.22  3.000
 6YX  O78  P47  O46  111.45  3.000
 6YX  O49  P47  O46  100.48  3.000
 6YX  H10  O48  P47  115.62  3.000
 6YX  P50  O49  P47  131.29  3.000
 6YX  O77  P50  O52  115.63  3.000
 6YX  O52  P50  O51   97.42  3.000
 6YX  O77  P50  O51  119.65  3.000
 6YX  O51  P50  O49  107.58  3.000
 6YX  O52  P50  O49  104.22  3.000
 6YX  O77  P50  O49  110.64  3.000
 6YX  H11  O51  P50  116.10  3.000
 6YX  P53  O52  P50  132.42  3.000
 6YX  O76  P53  O55  108.65  3.000
 6YX  O76  P53  O54  120.61  3.000
 6YX  O55  P53  O54  108.77  3.000
 6YX  O76  P53  O52   97.81  3.000
 6YX  O55  P53  O52  103.20  3.000
 6YX  O54  P53  O52  116.14  3.000
 6YX  P56  O55  P53  134.33  3.000
 6YX  O75  P56  O58  107.50  3.000
 6YX  O75  P56  O57  119.04  3.000
 6YX  O58  P56  O57  112.91  3.000
 6YX  O75  P56  O55  101.74  3.000
 6YX  O57  P56  O55  116.53  3.000
 6YX  O58  P56  O55   96.23  3.000
 6YX  P59  O58  P56  134.16  3.000
 6YX  O74  P59  O61  116.01  3.000
 6YX  O61  P59  O60  102.20  3.000
 6YX  O74  P59  O60  119.62  3.000
 6YX  O61  P59  O58   98.31  3.000
 6YX  O60  P59  O58  107.47  3.000
 6YX  O74  P59  O58  110.80  3.000
 6YX  H12  O60  P59  119.11  3.000
 6YX  P62  O61  P59  134.76  3.000
 6YX  O73  P62  O72  118.67  3.000
 6YX  O73  P62  O63   99.33  3.000
 6YX  O72  P62  O63  117.44  3.000
 6YX  O63  P62  O61   98.25  3.000
 6YX  O73  P62  O61  105.00  3.000
 6YX  O72  P62  O61  115.09  3.000
 6YX  P64  O63  P62  128.00  3.000
 6YX  O71  P64  O66  100.75  3.000
 6YX  O66  P64  O65  118.23  3.000
 6YX  O71  P64  O65  118.86  3.000
 6YX  O66  P64  O63   96.90  3.000
 6YX  O71  P64  O63  104.46  3.000
 6YX  O65  P64  O63  114.43  3.000
 6YX  P67  O66  P64  127.74  3.000
 6YX  O70  P67  O69  103.38  3.000
 6YX  O69  P67  O68  117.76  3.000
 6YX  O70  P67  O68  118.68  3.000
 6YX  O69  P67  O66  100.23  3.000
 6YX  O70  P67  O66   99.53  3.000
 6YX  O68  P67  O66  114.22  3.000
 6YX  H13  O69  P67  114.83  3.000
 6YX  H14  O70  P67  114.86  3.000
 6YX  H15  O71  P64  115.68  3.000
 6YX  H16  O73  P62  114.49  3.000
 6YX  H17  O75  P56  116.16  3.000
 6YX  H18  O76  P53  116.08  3.000
 6YX  H19  O80  P42  113.88  3.000
 6YX  H20  O84  P33  112.71  3.000
 6YX  H21  O85  P30  115.72  3.000
 6YX  H22  O88  P22  115.42  3.000
 6YX  H23  O90  P19  115.04  3.000
 6YX  H24  O93  P10  115.69  3.000
 6YX  H25  O94  P07  115.30  3.000
 6YX  H26  O97  P02  115.03  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 6YX  Var_01   P04  O03  P02  O01   132.18  30.0  1
 6YX  Var_02   O95  P04  O03  P02    58.05  30.0  1
 6YX  Var_03   O05  P04  O03  P02   -72.79  30.0  1
 6YX  Var_04   O06  P04  O03  P02   179.92  30.0  1
 6YX  Var_05   P07  O06  P04  O03   -92.39  30.0  3
 6YX  Var_06   O09  P07  O06  P04   -80.47  30.0  1
 6YX  Var_07   O08  P07  O06  P04    44.45  30.0  1
 6YX  Var_08   O94  P07  O06  P04   175.74  30.0  1
 6YX  Var_09   O96  P02  O03  P04     2.82  30.0  3
 6YX  Var_10   O97  P02  O03  P04  -126.14  30.0  3
 6YX  Var_11   P07  O06  P04  O05   160.91  30.0  3
 6YX  Var_12   P10  O09  P07  O06   165.83  30.0  1
 6YX  Var_13   O12  P10  O09  P07   -98.53  30.0  1
 6YX  Var_14   O11  P10  O09  P07    23.00  30.0  1
 6YX  Var_15   O93  P10  O09  P07   152.14  30.0  1
 6YX  Var_16   O95  P04  O06  P07    30.58  30.0  2
 6YX  Var_17   P10  O09  P07  O08    42.43  30.0  1
 6YX  Var_18   P13  O12  P10  O09   -60.55  30.0  1
 6YX  Var_19   O92  P13  O12  P10   172.50  30.0  3
 6YX  Var_20   O15  P13  O12  P10   -66.90  30.0  3
 6YX  Var_21   O14  P13  O12  P10    39.49  30.0  3
 6YX  Var_22   O94  P07  O09  P10   -89.53  30.0  3
 6YX  Var_23   P13  O12  P10  O11   175.40  30.0  1
 6YX  Var_24   P16  O15  P13  O12   138.15  30.0  1
 6YX  Var_25   O91  P16  O15  P13   169.79  30.0  3
 6YX  Var_26   O17  P16  O15  P13    38.11  30.0  3
 6YX  Var_27   O18  P16  O15  P13   -64.45  30.0  3
 6YX  Var_28   O93  P10  O12  P13    42.18  30.0  3
 6YX  Var_29   P16  O15  P13  O14    27.55  30.0  1
 6YX  Var_30   P19  O18  P16  O15  -103.39  30.0  3
 6YX  Var_31   O92  P13  O15  P16  -104.56  30.0  3
 6YX  Var_32   O20  P19  O18  P16    17.44  30.0  3
 6YX  Var_33   O21  P19  O18  P16  -108.96  30.0  3
 6YX  Var_34   O90  P19  O18  P16   150.48  30.0  3
 6YX  Var_35   P19  O18  P16  O17   148.57  30.0  3
 6YX  Var_36   P22  O21  P19  O18    63.64  30.0  3
 6YX  Var_37   O91  P16  O18  P19    17.77  30.0  2
 6YX  Var_38   O89  P22  O21  P19   -47.23  30.0  2
 6YX  Var_39   O88  P22  O21  P19    85.38  30.0  2
 6YX  Var_40   O23  P22  O21  P19  -169.73  30.0  2
 6YX  Var_41   P22  O21  P19  O20   -62.39  30.0  3
 6YX  Var_42   P24  O23  P22  O21  -151.94  30.0  3
 6YX  Var_43   O90  P19  O21  P22   168.19  30.0  2
 6YX  Var_44   O26  P24  O23  P22   -28.10  30.0  1
 6YX  Var_45   O87  P24  O23  P22  -148.90  30.0  1
 6YX  Var_46   O25  P24  O23  P22    82.08  30.0  1
 6YX  Var_47   P27  O26  P24  O23  -165.40  30.0  2
 6YX  Var_48   O86  P27  O26  P24  -167.08  30.0  2
 6YX  Var_49   O29  P27  O26  P24   -43.06  30.0  2
 6YX  Var_50   O28  P27  O26  P24    60.72  30.0  2
 6YX  Var_51   O89  P22  O23  P24    86.05  30.0  2
 6YX  Var_52   O88  P22  O23  P24   -45.63  30.0  2
 6YX  Var_53   P27  O26  P24  O25    86.23  30.0  2
 6YX  Var_54   P30  O29  P27  O26   157.09  30.0  1
 6YX  Var_55   O31  P30  O29  P27    14.36  30.0  2
 6YX  Var_56   O85  P30  O29  P27   145.00  30.0  2
 6YX  Var_57   O32  P30  O29  P27  -106.51  30.0  2
 6YX  Var_58   O87  P24  O26  P27   -44.75  30.0  3
 6YX  Var_59   P30  O29  P27  O28    48.62  30.0  1
 6YX  Var_60   P33  O32  P30  O29   -42.96  30.0  3
 6YX  Var_61   O35  P33  O32  P30  -131.88  30.0  3
 6YX  Var_62   O34  P33  O32  P30   -10.33  30.0  3
 6YX  Var_63   O84  P33  O32  P30   120.79  30.0  3
 6YX  Var_64   O86  P27  O29  P30   -82.94  30.0  3
 6YX  Var_65   P33  O32  P30  O31  -167.68  30.0  3
 6YX  Var_66   P36  O35  P33  O32   162.72  30.0  2
 6YX  Var_67   O38  P36  O35  P33   165.26  30.0  3
 6YX  Var_68   O83  P36  O35  P33    40.58  30.0  3
 6YX  Var_69   O37  P36  O35  P33   -89.71  30.0  3
 6YX  Var_70   O85  P30  O32  P33    59.33  30.0  2
 6YX  Var_71   P36  O35  P33  O34    41.86  30.0  2
 6YX  Var_72   P39  O38  P36  O35  -109.47  30.0  1
 6YX  Var_73   O82  P39  O38  P36  -169.09  30.0  1
 6YX  Var_74   O40  P39  O38  P36    59.32  30.0  1
 6YX  Var_75   O41  P39  O38  P36   -43.69  30.0  1
 6YX  Var_76   O84  P33  O35  P36   -88.55  30.0  3
 6YX  Var_77   P39  O38  P36  O37   148.43  30.0  1
 6YX  Var_78   P42  O41  P39  O38   -60.62  30.0  3
 6YX  Var_79   O81  P42  O41  P39   -88.79  30.0  3
 6YX  Var_80   O80  P42  O41  P39    43.15  30.0  3
 6YX  Var_81   O43  P42  O41  P39   148.44  30.0  3
 6YX  Var_82   O83  P36  O38  P39    13.49  30.0  3
 6YX  Var_83   P42  O41  P39  O40  -169.53  30.0  3
 6YX  Var_84   P44  O43  P42  O41   106.40  30.0  3
 6YX  Var_85   O82  P39  O41  P42    60.86  30.0  1
 6YX  Var_86   O79  P44  O43  P42    24.58  30.0  1
 6YX  Var_87   O46  P44  O43  P42   148.76  30.0  1
 6YX  Var_88   O45  P44  O43  P42  -107.21  30.0  1
 6YX  Var_89   P47  O46  P44  O43   -47.20  30.0  3
 6YX  Var_90   O81  P42  O43  P44   -17.07  30.0  2
 6YX  Var_91   O80  P42  O43  P44  -149.08  30.0  2
 6YX  Var_92   O49  P47  O46  P44   -44.54  30.0  1
 6YX  Var_93   O78  P47  O46  P44  -168.68  30.0  1
 6YX  Var_94   O48  P47  O46  P44    58.96  30.0  1
 6YX  Var_95   P47  O46  P44  O45  -150.36  30.0  3
 6YX  Var_96   P50  O49  P47  O46  -176.10  30.0  2
 6YX  Var_97   O77  P50  O49  P47   172.88  30.0  1
 6YX  Var_98   O52  P50  O49  P47   -62.21  30.0  1
 6YX  Var_99   O51  P50  O49  P47    40.51  30.0  1
 6YX  Var_100  O79  P44  O46  P47    79.01  30.0  1
 6YX  Var_101  P50  O49  P47  O48    74.25  30.0  2
 6YX  Var_102  P53  O52  P50  O49   -85.12  30.0  3
 6YX  Var_103  O54  P53  O52  P50    54.66  30.0  1
 6YX  Var_104  O55  P53  O52  P50   -64.24  30.0  1
 6YX  Var_105  O76  P53  O52  P50  -175.56  30.0  1
 6YX  Var_106  O78  P47  O49  P50   -55.54  30.0  3
 6YX  Var_107  P53  O52  P50  O51   164.56  30.0  3
 6YX  Var_108  P56  O55  P53  O52   -70.04  30.0  1
 6YX  Var_109  O58  P56  O55  P53   151.36  30.0  3
 6YX  Var_110  O57  P56  O55  P53   -89.15  30.0  3
 6YX  Var_111  O75  P56  O55  P53    41.99  30.0  3
 6YX  Var_112  O77  P50  O52  P53    36.55  30.0  1
 6YX  Var_113  P56  O55  P53  O54   166.07  30.0  1
 6YX  Var_114  P59  O58  P56  O55  -108.76  30.0  1
 6YX  Var_115  O74  P59  O58  P56   179.01  30.0  1
 6YX  Var_116  O60  P59  O58  P56    46.64  30.0  1
 6YX  Var_117  O61  P59  O58  P56   -59.01  30.0  1
 6YX  Var_118  O76  P53  O55  P56    33.05  30.0  3
 6YX  Var_119  P59  O58  P56  O57   128.97  30.0  1
 6YX  Var_120  P62  O61  P59  O58  -173.98  30.0  3
 6YX  Var_121  O75  P56  O58  P59    -4.34  30.0  3
 6YX  Var_122  O72  P62  O61  P59    41.29  30.0  3
 6YX  Var_123  O73  P62  O61  P59   -91.08  30.0  3
 6YX  Var_124  O63  P62  O61  P59   166.88  30.0  3
 6YX  Var_125  P62  O61  P59  O60    76.03  30.0  3
 6YX  Var_126  P64  O63  P62  O61   -43.99  30.0  3
 6YX  Var_127  O74  P59  O61  P62   -55.90  30.0  1
 6YX  Var_128  O65  P64  O63  P62   -31.90  30.0  3
 6YX  Var_129  O71  P64  O63  P62    99.76  30.0  3
 6YX  Var_130  O66  P64  O63  P62  -157.23  30.0  3
 6YX  Var_131  P67  O66  P64  O63   132.18  30.0  3
 6YX  Var_132  O72  P62  O63  P64    79.94  30.0  1
 6YX  Var_133  O73  P62  O63  P64  -150.78  30.0  1
 6YX  Var_134  O68  P67  O66  P64   -64.46  30.0  3
 6YX  Var_135  O70  P67  O66  P64    63.07  30.0  3
 6YX  Var_136  O69  P67  O66  P64   168.66  30.0  3
 6YX  Var_137  P67  O66  P64  O65     9.64  30.0  3
 6YX  Var_138  O71  P64  O66  P67  -121.63  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 6YX  chir_01  P04  O05  O06  O03  both
 6YX  chir_02  P07  O08  O06  O94  both
 6YX  chir_03  P10  O93  O11  O12  both
 6YX  chir_04  P59  O60  O58  O61  both
 6YX  chir_05  P62  O73  O61  O72  both
 6YX  chir_06  P64  O71  O63  O65  both

