# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 08:51:05 2020
#   Inital geometry file: a 295 line input string
#   Ligand name: (2S)-2,3-dihydroxypropyl (2R,8R)-8-[(9Z)-hexadec-9-enoyloxy]-2-hydroxy-5,5-dioxido-11-oxo-4,6,10-trioxa-5-phosphahexacos-1-yl phosphate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)OC[C@H](O)CO[P]([O-])(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C/CCCCCC
#
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
 P3A  P3A  '(2S)-2,3-dihydroxypropyl (2R,8R)-8-[(9Z)-hexadec-9-enoyloxy]-2-hydroxy-5,5-dioxido-11-oxo-4,6,10-trioxa-5-phosphahexacos-1-yl phosphate (non-preferred name)'  ligand  136  58  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P3A
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
 P3A  O43   O  O      0  -0.471   -0.1038  -1.4233   4.7958
 P3A  C42   C  C      0   0.637   -0.4473  -1.4471   3.6395
 P3A  C44   C  CH2    0  -0.596    0.3628  -0.9302   2.4841
 P3A  C45   C  CH2    0  -0.419    1.7482  -0.4503   2.8845
 P3A  C46   C  CH2    0  -0.429    2.4828   0.2171   1.7296
 P3A  C47   C  CH2    0  -0.404    3.8494   0.7539   2.1320
 P3A  C48   C  CH2    0  -0.426    4.5669   1.4789   1.0010
 P3A  C49   C  CH2    0  -0.419    5.9080   2.0616   1.4255
 P3A  C50   C  CH2    0  -0.426    6.6338   2.7923   0.3030
 P3A  C51   C  CH2    0  -0.421    7.9965   3.3336   0.7158
 P3A  C52   C  CH2    0  -0.416    8.7225   4.0671  -0.4045
 P3A  C53   C  CH2    0  -0.414   10.1049   4.5631  -0.0005
 P3A  C54   C  CH2    0  -0.411   10.8495   5.2591  -1.1328
 P3A  C55   C  CH2    0  -0.411   12.2302   5.7612  -0.7290
 P3A  C56   C  CH2    0  -0.406   12.9762   6.4465  -1.8670
 P3A  C57   C  CH2    0  -0.418   14.3607   6.9441  -1.4700
 P3A  C58   C  CH3    0  -0.663   15.0919   7.6332  -2.6139
 P3A  O41   O  O2     0  -0.454   -1.6394  -1.8766   3.2422
 P3A  C40   C  CH2    0  -0.188   -2.4905  -2.4654   4.2134
 P3A  C38   C  CH1    0  -0.036   -3.5072  -3.3553   3.5336
 P3A  C39   C  CH2    0  -0.191   -2.9451  -4.6349   2.9409
 P3A  O19   O  O2     0  -0.608   -1.9923  -4.3939   1.9312
 P3A  P16   P  P      0   1.348   -0.4743  -4.9737   2.1695
 P3A  O17   O  O      0  -0.773    0.2300  -4.2233   3.2599
 P3A  O18   O  OP    -1  -0.799   -0.5146  -6.4726   2.2381
 P3A  O15   O  O2     0  -0.614    0.0425  -4.4886   0.6923
 P3A  C14   C  CH2    0  -0.173    1.3479  -4.8761   0.3078
 P3A  C6    C  CH1    0   0.005    2.3143  -3.7038   0.3045
 P3A  O7    O  OH1    0  -0.719    1.8371  -2.7516  -0.6105
 P3A  C8    C  CH2    0  -0.202    3.7012  -4.2395  -0.0429
 P3A  O9    O  O2     0  -0.608    4.7299  -3.2749   0.1221
 P3A  P10   P  P      0   1.371    5.1300  -2.3246  -1.1465
 P3A  O12   O  O      0  -0.786    5.6575  -3.1386  -2.2868
 P3A  O13   O  OP    -1  -0.786    3.9990  -1.3575  -1.4168
 P3A  O11   O  O2     0  -0.599    6.3476  -1.5806  -0.3582
 P3A  C1    C  CH2    0  -0.169    7.2695  -0.8227  -1.1132
 P3A  C2    C  CH1    0  -0.050    8.4809  -0.5095  -0.2485
 P3A  C4    C  CH2    0  -0.175    9.4492   0.3647  -1.0285
 P3A  O5    O  OH1    0  -0.664   10.4948   0.7656  -0.1764
 P3A  O3    O  OH1    0  -0.656    9.0917  -1.6702   0.2592
 P3A  O37   O  O2     0  -0.469   -4.1707  -2.5650   2.5397
 P3A  C21   C  C      0   0.612   -5.4501  -2.8111   2.2651
 P3A  O20   O  O      0  -0.451   -6.0942  -3.6750   2.8051
 P3A  C22   C  CH2    0  -0.585   -5.9689  -1.8833   1.2013
 P3A  C23   C  CH2    0  -0.418   -7.4791  -1.9327   1.0316
 P3A  C24   C  CH2    0  -0.416   -7.9610  -0.9608  -0.0379
 P3A  C25   C  CH2    0  -0.413   -9.4753  -0.9644  -0.2025
 P3A  C26   C  CH2    0  -0.413   -9.9631   0.0275  -1.2505
 P3A  C27   C  CH2    0  -0.411  -11.4779   0.0390  -1.4098
 P3A  C28   C  CH2    0  -0.490  -11.9557   1.0764  -2.4278
 P3A  C29   C  C1     0  -0.216  -13.4351   1.0217  -2.6513
 P3A  C30   C  C1     0  -0.214  -14.3490   1.8877  -2.2152
 P3A  C31   C  CH2    0  -0.489  -14.1122   3.1315  -1.4161
 P3A  C32   C  CH2    0  -0.411  -14.3381   4.4062  -2.2311
 P3A  C33   C  CH2    0  -0.412  -14.1956   5.6715  -1.3946
 P3A  C34   C  CH2    0  -0.406  -14.3829   6.9502  -2.2008
 P3A  C35   C  CH2    0  -0.418  -14.2631   8.2149  -1.3588
 P3A  C36   C  CH3    0  -0.662  -14.4462   9.4874  -2.1744
 P3A  H441  H  HCH2   0   0.286    0.4285  -1.7101   1.7216
 P3A  H442  H  HCH2   0   0.256   -0.1997  -0.1093   2.0249
 P3A  H451  H  HCH2   0   0.216    1.6687   0.2570   3.7145
 P3A  H452  H  HCH2   0   0.217    2.3355  -1.2965   3.2537
 P3A  H461  H  HCH2   0   0.228    2.6004  -0.4901   0.9043
 P3A  H462  H  HCH2   0   0.200    1.8722   1.0423   1.3441
 P3A  H471  H  HCH2   0   0.199    3.7359   1.4332   2.9848
 P3A  H472  H  HCH2   0   0.204    4.4739  -0.0753   2.4827
 P3A  H481  H  HCH2   0   0.233    4.7089   0.7819   0.1699
 P3A  H482  H  HCH2   0   0.196    3.9282   2.2862   0.6236
 P3A  H491  H  HCH2   0   0.207    5.7592   2.7500   2.2650
 P3A  H492  H  HCH2   0   0.206    6.5436   1.2556   1.8097
 P3A  H501  H  HCH2   0   0.206    6.7552   2.1130  -0.5490
 P3A  H502  H  HCH2   0   0.211    6.0087   3.6159  -0.0600
 P3A  H511  H  HCH2   0   0.210    7.8758   4.0083   1.5705
 P3A  H512  H  HCH2   0   0.210    8.6242   2.5072   1.0675
 P3A  H521  H  HCH2   0   0.207    8.8191   3.4018  -1.2698
 P3A  H522  H  HCH2   0   0.209    8.1155   4.9139  -0.7440
 P3A  H531  H  HCH2   0   0.208   10.0121   5.2485   0.8490
 P3A  H532  H  HCH2   0   0.202   10.6989   3.7149   0.3582
 P3A  H541  H  HCH2   0   0.205   10.9488   4.5682  -1.9773
 P3A  H542  H  HCH2   0   0.206   10.2508   6.1008  -1.4990
 P3A  H551  H  HCH2   0   0.206   12.1318   6.4574   0.1111
 P3A  H552  H  HCH2   0   0.205   12.8271   4.9204  -0.3576
 P3A  H561  H  HCH2   0   0.205   13.0702   5.7515  -2.7087
 P3A  H562  H  HCH2   0   0.205   12.3809   7.2895  -2.2360
 P3A  H571  H  HCH2   0   0.210   14.2680   7.6359  -0.6271
 P3A  H572  H  HCH2   0   0.209   14.9565   6.1014  -1.1052
 P3A  H581  H  HCH3   0   0.216   14.5406   8.5096  -2.9599
 P3A  H582  H  HCH3   0   0.226   16.0858   7.9670  -2.3134
 P3A  H583  H  HCH3   0   0.215   15.2118   6.9632  -3.4675
 P3A  H401  H  HCH2   0   0.242   -1.9252  -3.0697   4.9251
 P3A  H402  H  HCH2   0   0.248   -3.0037  -1.6813   4.7775
 P3A  H38   H  HCH1   0   0.263   -4.2167  -3.6557   4.3108
 P3A  H391  H  HCH2   0   0.224   -2.5430  -5.2202   3.7759
 P3A  H392  H  HCH2   0   0.241   -3.7635  -5.2282   2.5228
 P3A  H141  H  HCH2   0   0.207    1.7425  -5.6680   0.9539
 P3A  H142  H  HCH2   0   0.221    1.2884  -5.2971  -0.7017
 P3A  H6    H  HCH1   0   0.199    2.3577  -3.2898   1.3251
 P3A  HO7   H  HOH1   0   0.460    2.5578  -2.1254  -0.8424
 P3A  H81   H  HCH2   0   0.233    3.9420  -5.0659   0.6303
 P3A  H82   H  HCH2   0   0.212    3.6987  -4.6465  -1.0617
 P3A  H11   H  HCH2   0   0.217    7.5845  -1.3684  -2.0115
 P3A  H12   H  HCH2   0   0.215    6.8145   0.1166  -1.4493
 P3A  H2    H  HCH1   0   0.234    8.1421   0.0551   0.6280
 P3A  H41   H  HCH2   0   0.207    9.8259  -0.1968  -1.8964
 P3A  H42   H  HCH2   0   0.201    8.9002   1.2281  -1.4242
 P3A  HO5   H  HOH1   0   0.454   11.0842   1.3368  -0.6761
 P3A  HO3   H  HOH1   0   0.443    9.4146  -2.1968  -0.4804
 P3A  H221  H  HCH2   0   0.268   -5.6395  -0.8664   1.4318
 P3A  H222  H  HCH2   0   0.277   -5.4708  -2.1463   0.2613
 P3A  H231  H  HCH2   0   0.226   -7.7931  -2.9467   0.7715
 P3A  H232  H  HCH2   0   0.224   -7.9638  -1.6918   1.9821
 P3A  H241  H  HCH2   0   0.212   -7.6274   0.0519   0.2138
 P3A  H242  H  HCH2   0   0.213   -7.4894  -1.2068  -0.9956
 P3A  H251  H  HCH2   0   0.210   -9.8114  -1.9724  -0.4686
 P3A  H252  H  HCH2   0   0.209   -9.9435  -0.7319   0.7604
 P3A  H261  H  HCH2   0   0.209   -9.6198   1.0330  -0.9831
 P3A  H262  H  HCH2   0   0.210   -9.4994  -0.2047  -2.2157
 P3A  H271  H  HCH2   0   0.214  -11.8231  -0.9562  -1.7091
 P3A  H272  H  HCH2   0   0.214  -11.9478   0.2477  -0.4432
 P3A  H281  H  HCH2   0   0.228  -11.6419   2.0704  -2.1015
 P3A  H282  H  HCH2   0   0.227  -11.4482   0.8917  -3.3808
 P3A  H29   H  H      0   0.227  -13.7858   0.1608  -3.2150
 P3A  H30   H  H      0   0.227  -15.3878   1.6934  -2.4699
 P3A  H311  H  HCH2   0   0.227  -14.7999   3.1350  -0.5633
 P3A  H312  H  HCH2   0   0.228  -13.1042   3.1464  -0.9950
 P3A  H321  H  HCH2   0   0.214  -13.6246   4.4298  -3.0611
 P3A  H322  H  HCH2   0   0.213  -15.3341   4.3792  -2.6860
 P3A  H331  H  HCH2   0   0.208  -14.9246   5.6476  -0.5767
 P3A  H332  H  HCH2   0   0.208  -13.2080   5.6829  -0.9199
 P3A  H341  H  HCH2   0   0.206  -13.6438   6.9818  -3.0091
 P3A  H342  H  HCH2   0   0.206  -15.3640   6.9330  -2.6889
 P3A  H351  H  HCH2   0   0.210  -15.0058   8.1851  -0.5553
 P3A  H352  H  HCH2   0   0.210  -13.2855   8.2304  -0.8666
 P3A  H361  H  HCH3   0   0.216  -13.6916   9.5654  -2.9596
 P3A  H362  H  HCH3   0   0.215  -15.4250   9.5068  -2.6578
 P3A  H363  H  HCH3   0   0.225  -14.3684  10.3798  -1.5518

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
 P3A  O43  C42   double  1.206  0.020  1.206
 P3A  C42  C44   single  1.503  0.020  1.503
 P3A  C42  O41   single  1.328  0.020  1.328
 P3A  C44  C45   single  1.520  0.020  1.520
 P3A  C44  H441  single  0.970  0.020  1.090
 P3A  C44  H442  single  0.970  0.020  1.090
 P3A  C45  C46   single  1.523  0.020  1.523
 P3A  C45  H451  single  0.970  0.020  1.090
 P3A  C45  H452  single  0.970  0.020  1.090
 P3A  C46  C47   single  1.522  0.020  1.522
 P3A  C46  H461  single  0.970  0.020  1.090
 P3A  C46  H462  single  0.970  0.020  1.090
 P3A  C47  C48   single  1.523  0.020  1.523
 P3A  C47  H471  single  0.970  0.020  1.090
 P3A  C47  H472  single  0.970  0.020  1.090
 P3A  C48  C49   single  1.523  0.020  1.523
 P3A  C48  H481  single  0.970  0.020  1.090
 P3A  C48  H482  single  0.970  0.020  1.090
 P3A  C49  C50   single  1.523  0.020  1.523
 P3A  C49  H491  single  0.970  0.020  1.090
 P3A  C49  H492  single  0.970  0.020  1.090
 P3A  C50  C51   single  1.523  0.020  1.523
 P3A  C50  H501  single  0.970  0.020  1.090
 P3A  C50  H502  single  0.970  0.020  1.090
 P3A  C51  C52   single  1.523  0.020  1.523
 P3A  C51  H511  single  0.970  0.020  1.090
 P3A  C51  H512  single  0.970  0.020  1.090
 P3A  C52  C53   single  1.523  0.020  1.523
 P3A  C52  H521  single  0.970  0.020  1.090
 P3A  C52  H522  single  0.970  0.020  1.090
 P3A  C53  C54   single  1.523  0.020  1.523
 P3A  C53  H531  single  0.970  0.020  1.090
 P3A  C53  H532  single  0.970  0.020  1.090
 P3A  C54  C55   single  1.524  0.020  1.524
 P3A  C54  H541  single  0.970  0.020  1.090
 P3A  C54  H542  single  0.970  0.020  1.090
 P3A  C55  C56   single  1.524  0.020  1.524
 P3A  C55  H551  single  0.970  0.020  1.090
 P3A  C55  H552  single  0.970  0.020  1.090
 P3A  C56  C57   single  1.524  0.020  1.524
 P3A  C56  H561  single  0.970  0.020  1.090
 P3A  C56  H562  single  0.970  0.020  1.090
 P3A  C57  C58   single  1.523  0.020  1.523
 P3A  C57  H571  single  0.970  0.020  1.090
 P3A  C57  H572  single  0.970  0.020  1.090
 P3A  C58  H581  single  0.970  0.020  1.090
 P3A  C58  H582  single  0.970  0.020  1.090
 P3A  C58  H583  single  0.970  0.020  1.090
 P3A  O41  C40   single  1.419  0.020  1.419
 P3A  C40  C38   single  1.513  0.020  1.513
 P3A  C40  H401  single  0.970  0.020  1.090
 P3A  C40  H402  single  0.970  0.020  1.090
 P3A  C38  C39   single  1.518  0.020  1.518
 P3A  C38  O37   single  1.433  0.020  1.433
 P3A  C38  H38   single  0.970  0.020  1.090
 P3A  C39  O19   single  1.409  0.020  1.409
 P3A  C39  H391  single  0.970  0.020  1.090
 P3A  C39  H392  single  0.970  0.020  1.090
 P3A  O19  P16   single  1.642  0.020  1.642
 P3A  P16  O17   deloc   1.499  0.020  1.499
 P3A  P16  O18   deloc   1.501  0.020  1.501
 P3A  P16  O15   single  1.638  0.020  1.638
 P3A  O15  C14   single  1.415  0.020  1.415
 P3A  C14  C6    single  1.519  0.020  1.519
 P3A  C14  H141  single  0.970  0.020  1.090
 P3A  C14  H142  single  0.970  0.020  1.090
 P3A  C6   O7    single  1.404  0.020  1.404
 P3A  C6   C8    single  1.527  0.020  1.527
 P3A  C6   H6    single  0.970  0.020  1.090
 P3A  O7   HO7   single  0.850  0.020  0.980
 P3A  C8   O9    single  1.420  0.020  1.420
 P3A  C8   H81   single  0.970  0.020  1.090
 P3A  C8   H82   single  0.970  0.020  1.090
 P3A  O9   P10   single  1.635  0.020  1.635
 P3A  P10  O12   deloc   1.497  0.020  1.497
 P3A  P10  O13   deloc   1.512  0.020  1.512
 P3A  P10  O11   single  1.630  0.020  1.630
 P3A  O11  C1    single  1.412  0.020  1.412
 P3A  C1   C2    single  1.521  0.020  1.521
 P3A  C1   H11   single  0.970  0.020  1.090
 P3A  C1   H12   single  0.970  0.020  1.090
 P3A  C2   C4    single  1.520  0.020  1.520
 P3A  C2   O3    single  1.406  0.020  1.406
 P3A  C2   H2    single  0.970  0.020  1.090
 P3A  C4   O5    single  1.407  0.020  1.407
 P3A  C4   H41   single  0.970  0.020  1.090
 P3A  C4   H42   single  0.970  0.020  1.090
 P3A  O5   HO5   single  0.850  0.020  0.980
 P3A  O3   HO3   single  0.850  0.020  0.980
 P3A  O37  C21   single  1.331  0.020  1.331
 P3A  C21  O20   double  1.205  0.020  1.205
 P3A  C21  C22   single  1.504  0.020  1.504
 P3A  C22  C23   single  1.521  0.020  1.521
 P3A  C22  H221  single  0.970  0.020  1.090
 P3A  C22  H222  single  0.970  0.020  1.090
 P3A  C23  C24   single  1.523  0.020  1.523
 P3A  C23  H231  single  0.970  0.020  1.090
 P3A  C23  H232  single  0.970  0.020  1.090
 P3A  C24  C25   single  1.523  0.020  1.523
 P3A  C24  H241  single  0.970  0.020  1.090
 P3A  C24  H242  single  0.970  0.020  1.090
 P3A  C25  C26   single  1.523  0.020  1.523
 P3A  C25  H251  single  0.970  0.020  1.090
 P3A  C25  H252  single  0.970  0.020  1.090
 P3A  C26  C27   single  1.523  0.020  1.523
 P3A  C26  H261  single  0.970  0.020  1.090
 P3A  C26  H262  single  0.970  0.020  1.090
 P3A  C27  C28   single  1.530  0.020  1.530
 P3A  C27  H271  single  0.970  0.020  1.090
 P3A  C27  H272  single  0.970  0.020  1.090
 P3A  C28  C29   single  1.497  0.020  1.497
 P3A  C28  H281  single  0.970  0.020  1.090
 P3A  C28  H282  single  0.970  0.020  1.090
 P3A  C29  C30   double  1.332  0.020  1.332
 P3A  C29  H29   single  0.930  0.020  1.080
 P3A  C30  C31   single  1.497  0.020  1.497
 P3A  C30  H30   single  0.930  0.020  1.080
 P3A  C31  C32   single  1.530  0.020  1.530
 P3A  C31  H311  single  0.970  0.020  1.090
 P3A  C31  H312  single  0.970  0.020  1.090
 P3A  C32  C33   single  1.523  0.020  1.523
 P3A  C32  H321  single  0.970  0.020  1.090
 P3A  C32  H322  single  0.970  0.020  1.090
 P3A  C33  C34   single  1.523  0.020  1.523
 P3A  C33  H331  single  0.970  0.020  1.090
 P3A  C33  H332  single  0.970  0.020  1.090
 P3A  C34  C35   single  1.524  0.020  1.524
 P3A  C34  H341  single  0.970  0.020  1.090
 P3A  C34  H342  single  0.970  0.020  1.090
 P3A  C35  C36   single  1.523  0.020  1.523
 P3A  C35  H351  single  0.970  0.020  1.090
 P3A  C35  H352  single  0.970  0.020  1.090
 P3A  C36  H361  single  0.970  0.020  1.090
 P3A  C36  H362  single  0.970  0.020  1.090
 P3A  C36  H363  single  0.970  0.020  1.090

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
 P3A  O41   C42  C44   111.42  3.000
 P3A  O41   C42  O43   123.28  3.000
 P3A  C44   C42  O43   125.21  3.000
 P3A  H442  C44  H441  105.85  3.000
 P3A  H442  C44  C45   109.98  3.000
 P3A  H441  C44  C45   110.76  3.000
 P3A  H442  C44  C42   107.65  3.000
 P3A  H441  C44  C42   108.87  3.000
 P3A  C45   C44  C42   113.42  3.000
 P3A  H452  C45  H451  106.45  3.000
 P3A  H452  C45  C46   109.63  3.000
 P3A  H451  C45  C46   109.10  3.000
 P3A  H452  C45  C44   109.51  3.000
 P3A  H451  C45  C44   109.76  3.000
 P3A  C46   C45  C44   112.23  3.000
 P3A  H462  C46  H461  106.34  3.000
 P3A  H462  C46  C47   109.11  3.000
 P3A  H461  C46  C47   109.33  3.000
 P3A  H462  C46  C45   109.14  3.000
 P3A  H461  C46  C45   109.93  3.000
 P3A  C47   C46  C45   112.77  3.000
 P3A  H472  C47  H471  106.20  3.000
 P3A  H472  C47  C48   109.23  3.000
 P3A  H471  C47  C48   109.37  3.000
 P3A  H472  C47  C46   109.23  3.000
 P3A  H471  C47  C46   109.34  3.000
 P3A  C48   C47  C46   113.23  3.000
 P3A  H482  C48  H481  106.46  3.000
 P3A  H482  C48  C49   109.10  3.000
 P3A  H481  C48  C49   109.96  3.000
 P3A  H482  C48  C47   109.37  3.000
 P3A  H481  C48  C47   108.79  3.000
 P3A  C49   C48  C47   112.96  3.000
 P3A  H492  C49  H491  105.80  3.000
 P3A  H492  C49  C50   109.55  3.000
 P3A  H491  C49  C50   109.14  3.000
 P3A  H492  C49  C48   109.09  3.000
 P3A  H491  C49  C48   109.54  3.000
 P3A  C50   C49  C48   113.44  3.000
 P3A  H502  C50  H501  105.75  3.000
 P3A  H502  C50  C51   109.45  3.000
 P3A  H501  C50  C51   109.37  3.000
 P3A  H502  C50  C49   109.43  3.000
 P3A  H501  C50  C49   109.16  3.000
 P3A  C51   C50  C49   113.39  3.000
 P3A  H512  C51  H511  106.09  3.000
 P3A  H512  C51  C52   109.04  3.000
 P3A  H511  C51  C52   109.26  3.000
 P3A  H512  C51  C50   109.35  3.000
 P3A  H511  C51  C50   109.37  3.000
 P3A  C52   C51  C50   113.47  3.000
 P3A  H522  C52  H521  105.87  3.000
 P3A  H522  C52  C53   109.46  3.000
 P3A  H521  C52  C53   109.10  3.000
 P3A  H522  C52  C51   109.63  3.000
 P3A  H521  C52  C51   109.30  3.000
 P3A  C53   C52  C51   113.22  3.000
 P3A  H532  C53  H531  106.04  3.000
 P3A  H532  C53  C54   109.39  3.000
 P3A  H531  C53  C54   109.39  3.000
 P3A  H532  C53  C52   109.06  3.000
 P3A  H531  C53  C52   109.42  3.000
 P3A  C54   C53  C52   113.28  3.000
 P3A  H542  C54  H541  106.03  3.000
 P3A  H542  C54  C55   109.30  3.000
 P3A  H541  C54  C55   109.26  3.000
 P3A  H542  C54  C53   109.41  3.000
 P3A  H541  C54  C53   109.21  3.000
 P3A  C55   C54  C53   113.36  3.000
 P3A  H552  C55  H551  106.05  3.000
 P3A  H552  C55  C56   109.37  3.000
 P3A  H551  C55  C56   109.32  3.000
 P3A  H552  C55  C54   109.30  3.000
 P3A  H551  C55  C54   109.34  3.000
 P3A  C56   C55  C54   113.21  3.000
 P3A  H562  C56  H561  106.02  3.000
 P3A  H562  C56  C57   109.27  3.000
 P3A  H561  C56  C57   109.23  3.000
 P3A  H562  C56  C55   109.36  3.000
 P3A  H561  C56  C55   109.30  3.000
 P3A  C57   C56  C55   113.40  3.000
 P3A  H572  C57  H571  106.03  3.000
 P3A  H572  C57  C58   109.72  3.000
 P3A  H571  C57  C58   109.47  3.000
 P3A  H572  C57  C56   109.26  3.000
 P3A  H571  C57  C56   109.28  3.000
 P3A  C58   C57  C56   112.86  3.000
 P3A  H583  C58  H582  107.65  3.000
 P3A  H583  C58  H581  107.48  3.000
 P3A  H582  C58  H581  107.57  3.000
 P3A  H583  C58  C57   111.25  3.000
 P3A  H582  C58  C57   111.66  3.000
 P3A  H581  C58  C57   111.03  3.000
 P3A  C40   O41  C42   117.89  3.000
 P3A  H402  C40  H401  107.67  3.000
 P3A  H402  C40  C38   109.76  3.000
 P3A  H401  C40  C38   108.39  3.000
 P3A  H402  C40  O41   109.69  3.000
 P3A  H401  C40  O41   111.43  3.000
 P3A  C38   C40  O41   109.86  3.000
 P3A  H38   C38  O37   110.11  3.000
 P3A  H38   C38  C39   106.62  3.000
 P3A  O37   C38  C39   111.44  3.000
 P3A  H38   C38  C40   106.15  3.000
 P3A  O37   C38  C40   107.37  3.000
 P3A  C39   C38  C40   114.99  3.000
 P3A  H392  C39  H391  106.02  3.000
 P3A  H392  C39  O19   108.95  3.000
 P3A  H391  C39  O19   112.91  3.000
 P3A  H392  C39  C38   109.23  3.000
 P3A  H391  C39  C38   106.76  3.000
 P3A  O19   C39  C38   112.71  3.000
 P3A  P16   O19  C39   117.43  3.000
 P3A  O15   P16  O18   110.20  3.000
 P3A  O15   P16  O17   111.06  3.000
 P3A  O18   P16  O17   118.63  3.000
 P3A  O15   P16  O19    93.22  3.000
 P3A  O18   P16  O19   109.53  3.000
 P3A  O17   P16  O19   111.29  3.000
 P3A  C14   O15  P16   117.06  3.000
 P3A  H142  C14  H141  106.57  3.000
 P3A  H142  C14  C6    109.22  3.000
 P3A  H141  C14  C6    109.27  3.000
 P3A  H142  C14  O15   107.79  3.000
 P3A  H141  C14  O15   111.71  3.000
 P3A  C6    C14  O15   112.09  3.000
 P3A  H6    C6   C8    107.86  3.000
 P3A  H6    C6   O7    111.23  3.000
 P3A  C8    C6   O7    113.48  3.000
 P3A  H6    C6   C14   108.23  3.000
 P3A  C8    C6   C14   107.91  3.000
 P3A  O7    C6   C14   107.97  3.000
 P3A  HO7   O7   C6    109.68  3.000
 P3A  H82   C8   H81   106.98  3.000
 P3A  H82   C8   O9    111.20  3.000
 P3A  H81   C8   O9    106.41  3.000
 P3A  H82   C8   C6    109.84  3.000
 P3A  H81   C8   C6    108.98  3.000
 P3A  O9    C8   C6    113.16  3.000
 P3A  P10   O9   C8    118.82  3.000
 P3A  O11   P10  O13   110.68  3.000
 P3A  O11   P10  O12   110.69  3.000
 P3A  O13   P10  O12   118.37  3.000
 P3A  O11   P10  O9     94.18  3.000
 P3A  O13   P10  O9    109.11  3.000
 P3A  O12   P10  O9    111.18  3.000
 P3A  C1    O11  P10   118.29  3.000
 P3A  H12   C1   H11   107.11  3.000
 P3A  H12   C1   C2    109.17  3.000
 P3A  H11   C1   C2    109.83  3.000
 P3A  H12   C1   O11   110.65  3.000
 P3A  H11   C1   O11   110.99  3.000
 P3A  C2    C1   O11   109.06  3.000
 P3A  H2    C2   O3    105.71  3.000
 P3A  H2    C2   C4    108.12  3.000
 P3A  O3    C2   C4    112.53  3.000
 P3A  H2    C2   C1    108.33  3.000
 P3A  O3    C2   C1    112.40  3.000
 P3A  C4    C2   C1    109.52  3.000
 P3A  H42   C4   H41   106.77  3.000
 P3A  H42   C4   O5    111.47  3.000
 P3A  H41   C4   O5    111.63  3.000
 P3A  H42   C4   C2    108.60  3.000
 P3A  H41   C4   C2    109.23  3.000
 P3A  O5    C4   C2    109.05  3.000
 P3A  HO5   O5   C4    108.07  3.000
 P3A  HO3   O3   C2    108.63  3.000
 P3A  C21   O37  C38   119.08  3.000
 P3A  C22   C21  O20   125.08  3.000
 P3A  C22   C21  O37   111.30  3.000
 P3A  O20   C21  O37   123.62  3.000
 P3A  H222  C22  H221  105.49  3.000
 P3A  H222  C22  C23   110.36  3.000
 P3A  H221  C22  C23   110.67  3.000
 P3A  H222  C22  C21   107.57  3.000
 P3A  H221  C22  C21   108.70  3.000
 P3A  C23   C22  C21   113.67  3.000
 P3A  H232  C23  H231  106.49  3.000
 P3A  H232  C23  C24   109.23  3.000
 P3A  H231  C23  C24   109.51  3.000
 P3A  H232  C23  C22   109.63  3.000
 P3A  H231  C23  C22   110.00  3.000
 P3A  C24   C23  C22   111.83  3.000
 P3A  H242  C24  H241  106.10  3.000
 P3A  H242  C24  C25   109.44  3.000
 P3A  H241  C24  C25   109.25  3.000
 P3A  H242  C24  C23   109.53  3.000
 P3A  H241  C24  C23   109.40  3.000
 P3A  C25   C24  C23   112.88  3.000
 P3A  H252  C25  H251  106.12  3.000
 P3A  H252  C25  C26   109.25  3.000
 P3A  H251  C25  C26   109.50  3.000
 P3A  H252  C25  C24   109.23  3.000
 P3A  H251  C25  C24   109.48  3.000
 P3A  C26   C25  C24   113.03  3.000
 P3A  H262  C26  H261  106.07  3.000
 P3A  H262  C26  C27   109.28  3.000
 P3A  H261  C26  C27   109.27  3.000
 P3A  H262  C26  C25   109.43  3.000
 P3A  H261  C26  C25   109.24  3.000
 P3A  C27   C26  C25   113.29  3.000
 P3A  H272  C27  H271  106.21  3.000
 P3A  H272  C27  C28   108.92  3.000
 P3A  H271  C27  C28   109.62  3.000
 P3A  H272  C27  C26   109.63  3.000
 P3A  H271  C27  C26   109.59  3.000
 P3A  C28   C27  C26   112.66  3.000
 P3A  H282  C28  H281  106.28  3.000
 P3A  H282  C28  C29   108.77  3.000
 P3A  H281  C28  C29   111.21  3.000
 P3A  H282  C28  C27   108.66  3.000
 P3A  H281  C28  C27   109.18  3.000
 P3A  C29   C28  C27   112.53  3.000
 P3A  H29   C29  C30   117.59  3.000
 P3A  H29   C29  C28   115.15  3.000
 P3A  C30   C29  C28   127.24  3.000
 P3A  H30   C30  C31   115.13  3.000
 P3A  H30   C30  C29   117.55  3.000
 P3A  C31   C30  C29   127.31  3.000
 P3A  H312  C31  H311  106.20  3.000
 P3A  H312  C31  C32   109.28  3.000
 P3A  H311  C31  C32   108.62  3.000
 P3A  H312  C31  C30   111.28  3.000
 P3A  H311  C31  C30   108.59  3.000
 P3A  C32   C31  C30   112.62  3.000
 P3A  H322  C32  H321  106.16  3.000
 P3A  H322  C32  C33   109.48  3.000
 P3A  H321  C32  C33   109.72  3.000
 P3A  H322  C32  C31   109.58  3.000
 P3A  H321  C32  C31   109.00  3.000
 P3A  C33   C32  C31   112.69  3.000
 P3A  H332  C33  H331  106.05  3.000
 P3A  H332  C33  C34   109.35  3.000
 P3A  H331  C33  C34   109.36  3.000
 P3A  H332  C33  C32   109.32  3.000
 P3A  H331  C33  C32   109.24  3.000
 P3A  C34   C33  C32   113.27  3.000
 P3A  H342  C34  H341  106.00  3.000
 P3A  H342  C34  C35   109.23  3.000
 P3A  H341  C34  C35   109.30  3.000
 P3A  H342  C34  C33   109.43  3.000
 P3A  H341  C34  C33   109.37  3.000
 P3A  C35   C34  C33   113.24  3.000
 P3A  H352  C35  H351  106.05  3.000
 P3A  H352  C35  C36   109.66  3.000
 P3A  H351  C35  C36   109.53  3.000
 P3A  H352  C35  C34   109.29  3.000
 P3A  H351  C35  C34   109.25  3.000
 P3A  C36   C35  C34   112.84  3.000
 P3A  H363  C36  H362  107.58  3.000
 P3A  H363  C36  H361  107.63  3.000
 P3A  H362  C36  H361  107.45  3.000
 P3A  H363  C36  C35   111.68  3.000
 P3A  H362  C36  C35   111.09  3.000
 P3A  H361  C36  C35   111.21  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
 P3A  Var_01  C31   C30  C29  C28     1.01   0.0  2
 P3A  Var_02  C45   C44  C42  O43     4.52  30.0  3
 P3A  Var_03  C46   C45  C44  C42  -173.25  30.0  3
 P3A  Var_04  C38   C40  O41  C42  -157.73  30.0  3
 P3A  Var_05  C47   C46  C45  C44   177.63  30.0  3
 P3A  Var_06  C48   C47  C46  C45  -177.41  30.0  3
 P3A  Var_07  C49   C48  C47  C46   177.68  30.0  3
 P3A  Var_08  C50   C49  C48  C47  -179.87  30.0  3
 P3A  Var_09  C51   C50  C49  C48  -178.03  30.0  3
 P3A  Var_10  C52   C51  C50  C49  -179.88  30.0  3
 P3A  Var_11  C53   C52  C51  C50  -177.96  30.0  3
 P3A  Var_12  C54   C53  C52  C51   178.22  30.0  3
 P3A  Var_13  C55   C54  C53  C52   179.76  30.0  3
 P3A  Var_14  C56   C55  C54  C53   179.53  30.0  3
 P3A  Var_15  C57   C56  C55  C54  -179.71  30.0  3
 P3A  Var_16  C58   C57  C56  C55  -179.69  30.0  3
 P3A  Var_17  O20   C21  O37  C38    -0.33  30.0  3
 P3A  Var_18  O17   P16  O19  C39   -69.83  30.0  3
 P3A  Var_19  C6    C14  O15  P16  -108.36  30.0  3
 P3A  Var_20  O12   P10  O9   C8    -62.54  30.0  3
 P3A  Var_21  C2    C1   O11  P10  -166.43  30.0  3
 P3A  Var_22  C23   C22  C21  O37  -168.98  30.0  3
 P3A  Var_23  C24   C23  C22  C21   179.01  30.0  3
 P3A  Var_24  C25   C24  C23  C22  -178.50  30.0  3
 P3A  Var_25  C26   C25  C24  C23   178.79  30.0  3
 P3A  Var_26  C27   C26  C25  C24  -179.41  30.0  3
 P3A  Var_27  C28   C27  C26  C25   177.87  30.0  3
 P3A  Var_28  C29   C28  C27  C26   176.08  30.0  3
 P3A  Var_29  C30   C29  C28  C27   106.20  30.0  3
 P3A  Var_30  C32   C31  C30  C29   108.70  30.0  3
 P3A  Var_31  C33   C32  C31  C30   175.87  30.0  3
 P3A  Var_32  C34   C33  C32  C31   178.53  30.0  3
 P3A  Var_33  C35   C34  C33  C32   179.05  30.0  3
 P3A  Var_34  C36   C35  C34  C33   179.77  30.0  3
 P3A  Var_35  H581  C58  C57  C56    60.87  30.0  3
 P3A  Var_36  H391  C39  O19  P16    -1.41  30.0  2
 P3A  Var_37  H81   C8   O9   P10   149.96  30.0  2
 P3A  Var_38  H361  C36  C35  C34   -60.41  30.0  3

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
 P3A  chir_01  C38  C40  C39  O37  positiv
 P3A  chir_02  C6   O7   C14  C8   negativ
 P3A  chir_03  C2   O3   C1   C4   positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 P3A  plan-1  O43  0.020
 P3A  plan-1  C42  0.020
 P3A  plan-1  C44  0.020
 P3A  plan-1  O41  0.020
 P3A  plan-2  O37  0.020
 P3A  plan-2  C21  0.020
 P3A  plan-2  O20  0.020
 P3A  plan-2  C22  0.020
 P3A  plan-3  C28  0.020
 P3A  plan-3  C29  0.020
 P3A  plan-3  C30  0.020
 P3A  plan-3  C31  0.020
 P3A  plan-3  H29  0.020
 P3A  plan-3  H30  0.020

