# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:26:28 2022
#   Inital geometry file: a 264 line input string
#   Ligand name: (4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(O)=O)C[C@H](C)C[C@H](C)C(=O)CC(=O)[C@H](C)C[C@H](C)C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@](C)(O1)[C@H]2CC[C@](C)(O2)[C@@H](C)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
 0W3  0W3  '(4R,6S,8S,12R,14R,16Z,18R,19R,20S,21S)-19,21-dihydroxy-22-{(2S,2'R,5S,5'S)-5'-[(1R)-1-hydroxyethyl]-2,5'-dimethyloctahydro-2,2'-bifuran-5-yl}-4,6,8,12,14,18,20-heptamethyl-9,11-dioxodocos-16-enoic acid'  ligand  121  50  .  2022-03-09  2022-03-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0W3
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
 0W3  O0    O  O2     0  -0.523   3.4845   2.9378  -0.2901
 0W3  O1    O  O2     0  -0.523   3.0629  -0.5396   0.5460
 0W3  C2    C  CH1    0   0.067   3.7648   1.5514  -0.2823
 0W3  O2    O  OH1    0  -0.675   3.2310   4.7722  -3.3844
 0W3  C3    C  CT     0   0.238   2.6531   0.8219   0.4752
 0W3  O3    O  OH1    0  -0.678   3.3539  -3.3260   0.0786
 0W3  C4    C  CT     0   0.245   3.9755   3.5650  -1.4770
 0W3  O4    O  OH1    0  -0.714   3.2448  -5.9486  -0.2439
 0W3  C5    C  CH1    0   0.081   2.7283  -1.1230   1.8043
 0W3  O5    O  O      0  -0.380  -3.5507  -3.2149   1.7573
 0W3  C6    C  CH2    0  -0.482   3.9777   1.1754  -1.7415
 0W3  O6    O  O      0  -0.379  -1.4415  -1.3163   2.4317
 0W3  C7    C  CH2    0  -0.466   2.5701   1.2696   1.9381
 0W3  O7    O  O      0  -0.604  -1.1471   6.8642  -2.5411
 0W3  C8    C  CH2    0  -0.495   4.6426   2.4351  -2.2800
 0W3  O8    O  OC    -1  -0.635  -0.9003   8.8851  -1.6419
 0W3  C9    C  CH2    0  -0.527   2.1099   0.0006   2.6421
 0W3  C10   C  CH3    0  -0.693   1.2946   0.9304  -0.2132
 0W3  C11   C  CH1    0   0.057   2.7495   4.1246  -2.2227
 0W3  C12   C  CH2    0  -0.510   1.7711  -2.2939   1.6280
 0W3  C13   C  CH3    0  -0.683   4.9701   4.6508  -1.0923
 0W3  C14   C  CH1    0   0.061   2.3997  -3.5820   1.1086
 0W3  C15   C  CH3    0  -0.720   1.8967   5.0605  -1.3806
 0W3  C16   C  CH1    0  -0.318   1.3547  -4.6128   0.6387
 0W3  C17   C  CH1    0   0.118   1.9849  -5.9995   0.3925
 0W3  C18   C  CH3    0  -0.709   0.2183  -4.7356   1.6545
 0W3  C19   C  CH1    0  -0.339   1.0650  -6.9381  -0.4136
 0W3  C20   C  C1     0  -0.182   0.8842  -6.4482  -1.8184
 0W3  C21   C  CH3    0  -0.650   1.6281  -8.3614  -0.4261
 0W3  C22   C  C1     0  -0.225  -0.2435  -6.0740  -2.4217
 0W3  C23   C  CH2    0  -0.478  -1.6223  -6.0173  -1.8394
 0W3  C24   C  CH1    0  -0.251  -2.1018  -4.5948  -1.5029
 0W3  C25   C  CH1    0  -0.367  -4.1893  -3.3547  -0.5336
 0W3  C26   C  C      0   0.425  -3.4345  -2.7642   0.6443
 0W3  C27   C  C      0   0.460  -2.0991  -0.7975   1.5615
 0W3  C28   C  CH2    0  -0.393  -3.5378  -4.6743  -0.9780
 0W3  C29   C  CH1    0  -0.406  -2.5389   0.6482   1.6029
 0W3  C30   C  CH2    0  -0.721  -2.5260  -1.5842   0.3414
 0W3  C31   C  CH2    0  -0.391  -1.8150   1.4376   2.6887
 0W3  C32   C  CH1    0  -0.253  -2.1156   2.9391   2.7327
 0W3  C33   C  CH3    0  -0.671  -1.9802  -3.6641  -2.7059
 0W3  C34   C  CH3    0  -0.650  -5.6528  -3.5825  -0.1605
 0W3  C35   C  CH2    0  -0.402  -1.8442   3.6086   1.3855
 0W3  C36   C  CH3    0  -0.664  -4.0651   0.7019   1.7471
 0W3  C37   C  CH1    0  -0.223  -2.0530   5.1232   1.3221
 0W3  C38   C  CH3    0  -0.659  -1.2966   3.5705   3.8559
 0W3  C39   C  CH2    0  -0.398  -1.7384   5.6219  -0.0923
 0W3  C40   C  CH3    0  -0.671  -3.4625   5.5142   1.7562
 0W3  C41   C  CH2    0  -0.590  -1.5374   7.1244  -0.1929
 0W3  C42   C  C      0   0.423  -1.1592   7.6634  -1.5835
 0W3  H2    H  HCH1   0   0.204   4.6996   1.3658   0.2712
 0W3  HO2   H  HOH1   0   0.450   2.4737   5.0960  -3.8812
 0W3  HO3   H  HOH1   0   0.452   2.9843  -2.6847  -0.5391
 0W3  HO4   H  HOH1   0   0.450   3.4784  -5.0161  -0.3806
 0W3  H5    H  HCH1   0   0.220   3.6568  -1.4718   2.2732
 0W3  H6    H  HCH2   0   0.249   4.5956   0.2854  -1.8542
 0W3  H6A   H  HCH2   0   0.235   3.0286   0.9901  -2.2489
 0W3  H7    H  HCH2   0   0.241   3.5544   1.5763   2.3015
 0W3  H7A   H  HCH2   0   0.240   1.8866   2.1078   2.0792
 0W3  H8    H  HCH2   0   0.251   4.5229   2.5616  -3.3553
 0W3  H8A   H  HCH2   0   0.238   5.7163   2.4123  -2.0748
 0W3  H9    H  HCH2   0   0.244   1.0207  -0.0793   2.6383
 0W3  H9A   H  HCH2   0   0.255   2.4275  -0.0509   3.6833
 0W3  H10   H  HCH3   0   0.223   0.5023   0.5013   0.4045
 0W3  H10A  H  HCH3   0   0.236   1.0349   1.9710  -0.4086
 0W3  H10B  H  HCH3   0   0.238   1.2858   0.3931  -1.1618
 0W3  H11   H  HCH1   0   0.198   2.1276   3.2592  -2.5041
 0W3  H12   H  HCH2   0   0.256   1.3174  -2.5094   2.5971
 0W3  H12A  H  HCH2   0   0.224   0.9484  -1.9684   0.9809
 0W3  H13   H  HCH3   0   0.231   5.7896   4.2187  -0.5156
 0W3  H13A  H  HCH3   0   0.230   5.3999   5.1194  -1.9770
 0W3  H13B  H  HCH3   0   0.231   4.5143   5.4346  -0.4858
 0W3  H14   H  HCH1   0   0.233   2.9795  -4.0253   1.9272
 0W3  H15   H  HCH3   0   0.245   1.0036   5.3749  -1.9248
 0W3  H15A  H  HCH3   0   0.227   1.5632   4.5719  -0.4660
 0W3  H15B  H  HCH3   0   0.223   2.4412   5.9642  -1.1018
 0W3  H16   H  HCH1   0   0.231   0.9324  -4.2446  -0.3083
 0W3  H17   H  HCH1   0   0.191   2.1191  -6.4595   1.3861
 0W3  H18   H  HCH3   0   0.233   0.6049  -4.9344   2.6573
 0W3  H18A  H  HCH3   0   0.244  -0.3807  -3.8270   1.7035
 0W3  H18B  H  HCH3   0   0.241  -0.4654  -5.5476   1.4083
 0W3  H19   H  HCH1   0   0.234   0.1001  -6.9778   0.0976
 0W3  H20   H  H      0   0.228   1.7928  -6.4233  -2.4134
 0W3  H21   H  HCH3   0   0.223   1.7852  -8.7284   0.5906
 0W3  H21A  H  HCH3   0   0.228   0.9387  -9.0451  -0.9227
 0W3  H21B  H  HCH3   0   0.222   2.5821  -8.4116  -0.9523
 0W3  H22   H  H      0   0.230  -0.1640  -5.7707  -3.4616
 0W3  H23   H  HCH2   0   0.230  -2.3243  -6.4514  -2.5606
 0W3  H23A  H  HCH2   0   0.237  -1.6888  -6.6326  -0.9392
 0W3  H24   H  HCH1   0   0.224  -1.4459  -4.2194  -0.7061
 0W3  H25   H  HCH1   0   0.255  -4.1571  -2.6484  -1.3658
 0W3  H28   H  HCH2   0   0.234  -4.1700  -5.0967  -1.7669
 0W3  H28A  H  HCH2   0   0.234  -3.5801  -5.3791  -0.1412
 0W3  H29   H  HCH1   0   0.270  -2.2904   1.0566   0.6157
 0W3  H30   H  HCH2   0   0.306  -1.6259  -1.9891  -0.1395
 0W3  H30A  H  HCH2   0   0.300  -2.9971  -0.9491  -0.4106
 0W3  H31   H  HCH2   0   0.229  -2.0548   1.0048   3.6646
 0W3  H31A  H  HCH2   0   0.221  -0.7342   1.3114   2.5606
 0W3  H32   H  HCH1   0   0.223  -3.1750   3.0702   2.9808
 0W3  H33   H  HCH3   0   0.231  -2.3131  -2.6500  -2.4825
 0W3  H33A  H  HCH3   0   0.239  -0.9483  -3.5873  -3.0489
 0W3  H33B  H  HCH3   0   0.223  -2.5827  -4.0298  -3.5414
 0W3  H34   H  HCH3   0   0.230  -5.7512  -4.3104   0.6446
 0W3  H34A  H  HCH3   0   0.238  -6.1374  -2.6580   0.1563
 0W3  H34B  H  HCH3   0   0.239  -6.1996  -3.9604  -1.0246
 0W3  H35   H  HCH2   0   0.205  -0.8108   3.3861   1.0876
 0W3  H35A  H  HCH2   0   0.215  -2.4781   3.1530   0.6162
 0W3  H36   H  HCH3   0   0.237  -4.3772   0.3421   2.7286
 0W3  H36A  H  HCH3   0   0.250  -4.4237   1.7247   1.6340
 0W3  H36B  H  HCH3   0   0.240  -4.5729   0.1044   0.9891
 0W3  H37   H  HCH1   0   0.206  -1.3389   5.5984   2.0065
 0W3  H38   H  HCH3   0   0.231  -1.5292   4.6273   3.9920
 0W3  H38A  H  HCH3   0   0.227  -1.4871   3.0695   4.8067
 0W3  H38B  H  HCH3   0   0.211  -0.2254   3.4923   3.6499
 0W3  H39   H  HCH2   0   0.220  -0.8306   5.1234  -0.4412
 0W3  H39A  H  HCH2   0   0.196  -2.5351   5.2995  -0.7711
 0W3  H40   H  HCH3   0   0.226  -3.6585   5.2546   2.7970
 0W3  H40A  H  HCH3   0   0.229  -3.6299   6.5875   1.6580
 0W3  H40B  H  HCH3   0   0.211  -4.2121   5.0041   1.1451
 0W3  H41   H  HCH2   0   0.219  -2.4390   7.6568   0.1318
 0W3  H41A  H  HCH2   0   0.212  -0.7605   7.4327   0.5167

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
 0W3  O0   C2    single  1.414  0.020  1.414
 0W3  O0   C4    single  1.429  0.020  1.429
 0W3  C5   O1    single  1.427  0.020  1.427
 0W3  O1   C3    single  1.424  0.020  1.424
 0W3  C3   C2    single  1.530  0.020  1.530
 0W3  C2   C6    single  1.522  0.020  1.522
 0W3  C2   H2    single  0.970  0.020  1.090
 0W3  O2   C11   single  1.415  0.020  1.415
 0W3  O2   HO2   single  0.850  0.020  0.980
 0W3  C10  C3    single  1.527  0.020  1.527
 0W3  C3   C7    single  1.532  0.020  1.532
 0W3  C14  O3    single  1.427  0.020  1.427
 0W3  O3   HO3   single  0.850  0.020  0.980
 0W3  C11  C4    single  1.540  0.020  1.540
 0W3  C4   C8    single  1.538  0.020  1.538
 0W3  C4   C13   single  1.522  0.020  1.522
 0W3  C17  O4    single  1.412  0.020  1.412
 0W3  O4   HO4   single  0.850  0.020  0.980
 0W3  C12  C5    single  1.523  0.020  1.523
 0W3  C5   C9    single  1.532  0.020  1.532
 0W3  C5   H5    single  0.970  0.020  1.090
 0W3  C26  O5    double  1.206  0.020  1.206
 0W3  C6   C8    single  1.523  0.020  1.523
 0W3  C6   H6    single  0.970  0.020  1.090
 0W3  C6   H6A   single  0.970  0.020  1.090
 0W3  O6   C27   double  1.208  0.020  1.208
 0W3  C9   C7    single  1.522  0.020  1.522
 0W3  C7   H7    single  0.970  0.020  1.090
 0W3  C7   H7A   single  0.970  0.020  1.090
 0W3  C42  O7    deloc   1.247  0.020  1.247
 0W3  C8   H8    single  0.970  0.020  1.090
 0W3  C8   H8A   single  0.970  0.020  1.090
 0W3  C42  O8    deloc   1.250  0.020  1.250
 0W3  C9   H9    single  0.970  0.020  1.090
 0W3  C9   H9A   single  0.970  0.020  1.090
 0W3  C10  H10   single  0.970  0.020  1.090
 0W3  C10  H10A  single  0.970  0.020  1.090
 0W3  C10  H10B  single  0.970  0.020  1.090
 0W3  C15  C11   single  1.521  0.020  1.521
 0W3  C11  H11   single  0.970  0.020  1.090
 0W3  C14  C12   single  1.524  0.020  1.524
 0W3  C12  H12   single  0.970  0.020  1.090
 0W3  C12  H12A  single  0.970  0.020  1.090
 0W3  C13  H13   single  0.970  0.020  1.090
 0W3  C13  H13A  single  0.970  0.020  1.090
 0W3  C13  H13B  single  0.970  0.020  1.090
 0W3  C16  C14   single  1.541  0.020  1.541
 0W3  C14  H14   single  0.970  0.020  1.090
 0W3  C15  H15   single  0.970  0.020  1.090
 0W3  C15  H15A  single  0.970  0.020  1.090
 0W3  C15  H15B  single  0.970  0.020  1.090
 0W3  C18  C16   single  1.529  0.020  1.529
 0W3  C16  C17   single  1.543  0.020  1.543
 0W3  C16  H16   single  0.970  0.020  1.090
 0W3  C19  C17   single  1.542  0.020  1.542
 0W3  C17  H17   single  0.970  0.020  1.090
 0W3  C18  H18   single  0.970  0.020  1.090
 0W3  C18  H18A  single  0.970  0.020  1.090
 0W3  C18  H18B  single  0.970  0.020  1.090
 0W3  C21  C19   single  1.531  0.020  1.531
 0W3  C19  C20   single  1.499  0.020  1.499
 0W3  C19  H19   single  0.970  0.020  1.090
 0W3  C22  C20   double  1.332  0.020  1.332
 0W3  C20  H20   single  0.930  0.020  1.080
 0W3  C21  H21   single  0.970  0.020  1.090
 0W3  C21  H21A  single  0.970  0.020  1.090
 0W3  C21  H21B  single  0.970  0.020  1.090
 0W3  C23  C22   single  1.498  0.020  1.498
 0W3  C22  H22   single  0.930  0.020  1.080
 0W3  C23  C24   single  1.538  0.020  1.538
 0W3  C23  H23   single  0.970  0.020  1.090
 0W3  C23  H23A  single  0.970  0.020  1.090
 0W3  C28  C24   single  1.531  0.020  1.531
 0W3  C24  C33   single  1.526  0.020  1.526
 0W3  C24  H24   single  0.970  0.020  1.090
 0W3  C28  C25   single  1.537  0.020  1.537
 0W3  C26  C25   single  1.518  0.020  1.518
 0W3  C25  C34   single  1.527  0.020  1.527
 0W3  C25  H25   single  0.970  0.020  1.090
 0W3  C30  C26   single  1.520  0.020  1.520
 0W3  C29  C27   single  1.512  0.020  1.512
 0W3  C27  C30   single  1.513  0.020  1.513
 0W3  C28  H28   single  0.970  0.020  1.090
 0W3  C28  H28A  single  0.970  0.020  1.090
 0W3  C36  C29   single  1.534  0.020  1.534
 0W3  C29  C31   single  1.525  0.020  1.525
 0W3  C29  H29   single  0.970  0.020  1.090
 0W3  C30  H30   single  0.970  0.020  1.090
 0W3  C30  H30A  single  0.970  0.020  1.090
 0W3  C31  C32   single  1.532  0.020  1.532
 0W3  C31  H31   single  0.970  0.020  1.090
 0W3  C31  H31A  single  0.970  0.020  1.090
 0W3  C38  C32   single  1.527  0.020  1.527
 0W3  C32  C35   single  1.529  0.020  1.529
 0W3  C32  H32   single  0.970  0.020  1.090
 0W3  C33  H33   single  0.970  0.020  1.090
 0W3  C33  H33A  single  0.970  0.020  1.090
 0W3  C33  H33B  single  0.970  0.020  1.090
 0W3  C34  H34   single  0.970  0.020  1.090
 0W3  C34  H34A  single  0.970  0.020  1.090
 0W3  C34  H34B  single  0.970  0.020  1.090
 0W3  C35  C37   single  1.530  0.020  1.530
 0W3  C35  H35   single  0.970  0.020  1.090
 0W3  C35  H35A  single  0.970  0.020  1.090
 0W3  C36  H36   single  0.970  0.020  1.090
 0W3  C36  H36A  single  0.970  0.020  1.090
 0W3  C36  H36B  single  0.970  0.020  1.090
 0W3  C37  C40   single  1.526  0.020  1.526
 0W3  C37  C39   single  1.532  0.020  1.532
 0W3  C37  H37   single  0.970  0.020  1.090
 0W3  C38  H38   single  0.970  0.020  1.090
 0W3  C38  H38A  single  0.970  0.020  1.090
 0W3  C38  H38B  single  0.970  0.020  1.090
 0W3  C39  C41   single  1.519  0.020  1.519
 0W3  C39  H39   single  0.970  0.020  1.090
 0W3  C39  H39A  single  0.970  0.020  1.090
 0W3  C40  H40   single  0.970  0.020  1.090
 0W3  C40  H40A  single  0.970  0.020  1.090
 0W3  C40  H40B  single  0.970  0.020  1.090
 0W3  C41  C42   single  1.539  0.020  1.539
 0W3  C41  H41   single  0.970  0.020  1.090
 0W3  C41  H41A  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
 0W3  C4    O0   C2    111.51  3.000
 0W3  C5    O1   C3    111.56  3.000
 0W3  H2    C2   C6    108.74  3.000
 0W3  H2    C2   C3    106.70  3.000
 0W3  C6    C2   C3    117.29  3.000
 0W3  H2    C2   O0    109.63  3.000
 0W3  C6    C2   O0    105.34  3.000
 0W3  C3    C2   O0    109.03  3.000
 0W3  HO2   O2   C11   108.08  3.000
 0W3  C10   C3   C7    111.20  3.000
 0W3  C7    C3   C2    111.88  3.000
 0W3  C10   C3   C2    112.91  3.000
 0W3  C7    C3   O1    104.33  3.000
 0W3  C10   C3   O1    110.27  3.000
 0W3  C2    C3   O1    105.75  3.000
 0W3  HO3   O3   C14   108.99  3.000
 0W3  C13   C4   C11   112.54  3.000
 0W3  C13   C4   C8    111.88  3.000
 0W3  C11   C4   C8    111.06  3.000
 0W3  C13   C4   O0    109.13  3.000
 0W3  C8    C4   O0    105.08  3.000
 0W3  C11   C4   O0    106.74  3.000
 0W3  HO4   O4   C17   108.22  3.000
 0W3  H5    C5   C12   109.69  3.000
 0W3  H5    C5   C9    109.94  3.000
 0W3  C12   C5   C9    111.93  3.000
 0W3  H5    C5   O1    107.97  3.000
 0W3  C9    C5   O1    106.09  3.000
 0W3  C12   C5   O1    111.09  3.000
 0W3  H6A   C6   H6    107.84  3.000
 0W3  H6A   C6   C8    110.83  3.000
 0W3  H6    C6   C8    113.05  3.000
 0W3  H6A   C6   C2    111.46  3.000
 0W3  H6    C6   C2    112.36  3.000
 0W3  C8    C6   C2    101.29  3.000
 0W3  H7A   C7   H7    107.80  3.000
 0W3  H7A   C7   C9    113.04  3.000
 0W3  H7    C7   C9    110.63  3.000
 0W3  H7A   C7   C3    112.46  3.000
 0W3  H7    C7   C3    110.53  3.000
 0W3  C9    C7   C3    102.37  3.000
 0W3  H8A   C8   H8    107.19  3.000
 0W3  H8A   C8   C6    110.19  3.000
 0W3  H8    C8   C6    113.41  3.000
 0W3  H8A   C8   C4    110.07  3.000
 0W3  H8    C8   C4    112.48  3.000
 0W3  C6    C8   C4    103.51  3.000
 0W3  H9A   C9   H9    106.89  3.000
 0W3  H9A   C9   C7    113.14  3.000
 0W3  H9    C9   C7    111.15  3.000
 0W3  H9A   C9   C5    111.73  3.000
 0W3  H9    C9   C5    110.31  3.000
 0W3  C7    C9   C5    103.67  3.000
 0W3  H10B  C10  H10A  108.21  3.000
 0W3  H10B  C10  H10   107.01  3.000
 0W3  H10A  C10  H10   107.66  3.000
 0W3  H10B  C10  C3    111.38  3.000
 0W3  H10A  C10  C3    111.13  3.000
 0W3  H10   C10  C3    111.25  3.000
 0W3  H11   C11  C15   107.95  3.000
 0W3  H11   C11  C4    106.70  3.000
 0W3  C15   C11  C4    113.70  3.000
 0W3  H11   C11  O2    109.99  3.000
 0W3  C15   C11  O2    111.34  3.000
 0W3  C4    C11  O2    107.04  3.000
 0W3  H12A  C12  H12   105.71  3.000
 0W3  H12A  C12  C14   111.05  3.000
 0W3  H12   C12  C14   107.88  3.000
 0W3  H12A  C12  C5    108.17  3.000
 0W3  H12   C12  C5    108.08  3.000
 0W3  C14   C12  C5    115.47  3.000
 0W3  H13B  C13  H13A  107.90  3.000
 0W3  H13B  C13  H13   107.73  3.000
 0W3  H13A  C13  H13   107.65  3.000
 0W3  H13B  C13  C4    112.34  3.000
 0W3  H13A  C13  C4    111.06  3.000
 0W3  H13   C13  C4    109.99  3.000
 0W3  H14   C14  C16   108.40  3.000
 0W3  H14   C14  C12   107.77  3.000
 0W3  C16   C14  C12   112.92  3.000
 0W3  H14   C14  O3    104.94  3.000
 0W3  C16   C14  O3    110.68  3.000
 0W3  C12   C14  O3    111.71  3.000
 0W3  H15B  C15  H15A  108.04  3.000
 0W3  H15B  C15  H15   107.28  3.000
 0W3  H15A  C15  H15   107.29  3.000
 0W3  H15B  C15  C11   111.79  3.000
 0W3  H15A  C15  C11   111.14  3.000
 0W3  H15   C15  C11   111.09  3.000
 0W3  H16   C16  C18   108.26  3.000
 0W3  H16   C16  C17   108.68  3.000
 0W3  C18   C16  C17   109.71  3.000
 0W3  H16   C16  C14   107.39  3.000
 0W3  C17   C16  C14   111.89  3.000
 0W3  C18   C16  C14   110.79  3.000
 0W3  H17   C17  C19   106.83  3.000
 0W3  H17   C17  C16   106.30  3.000
 0W3  C19   C17  C16   112.76  3.000
 0W3  H17   C17  O4    108.20  3.000
 0W3  C19   C17  O4    108.58  3.000
 0W3  C16   C17  O4    113.82  3.000
 0W3  H18B  C18  H18A  106.66  3.000
 0W3  H18B  C18  H18   107.08  3.000
 0W3  H18A  C18  H18   107.75  3.000
 0W3  H18B  C18  C16   112.09  3.000
 0W3  H18A  C18  C16   111.81  3.000
 0W3  H18   C18  C16   111.18  3.000
 0W3  H19   C19  C21   107.15  3.000
 0W3  H19   C19  C20   110.11  3.000
 0W3  C21   C19  C20   109.91  3.000
 0W3  H19   C19  C17   107.73  3.000
 0W3  C20   C19  C17   111.28  3.000
 0W3  C21   C19  C17   110.54  3.000
 0W3  H20   C20  C22   116.97  3.000
 0W3  H20   C20  C19   114.83  3.000
 0W3  C22   C20  C19   128.18  3.000
 0W3  H21B  C21  H21A  107.73  3.000
 0W3  H21B  C21  H21   107.93  3.000
 0W3  H21A  C21  H21   107.71  3.000
 0W3  H21B  C21  C19   111.62  3.000
 0W3  H21A  C21  C19   110.73  3.000
 0W3  H21   C21  C19   110.96  3.000
 0W3  H22   C22  C23   115.41  3.000
 0W3  H22   C22  C20   116.74  3.000
 0W3  C23   C22  C20   127.86  3.000
 0W3  H23A  C23  H23   106.27  3.000
 0W3  H23A  C23  C24   108.76  3.000
 0W3  H23   C23  C24   108.09  3.000
 0W3  H23A  C23  C22   110.80  3.000
 0W3  H23   C23  C22   108.59  3.000
 0W3  C24   C23  C22   114.02  3.000
 0W3  H24   C24  C33   108.42  3.000
 0W3  H24   C24  C28   109.22  3.000
 0W3  C33   C24  C28   112.13  3.000
 0W3  H24   C24  C23   106.78  3.000
 0W3  C33   C24  C23   111.51  3.000
 0W3  C28   C24  C23   108.62  3.000
 0W3  H25   C25  C34   108.11  3.000
 0W3  H25   C25  C28   108.81  3.000
 0W3  C34   C25  C28   110.41  3.000
 0W3  H25   C25  C26   108.96  3.000
 0W3  C34   C25  C26   110.17  3.000
 0W3  C28   C25  C26   110.33  3.000
 0W3  C30   C26  C25   116.39  3.000
 0W3  C30   C26  O5    122.11  3.000
 0W3  C25   C26  O5    121.50  3.000
 0W3  C30   C27  C29   115.93  3.000
 0W3  C30   C27  O6    120.74  3.000
 0W3  C29   C27  O6    123.33  3.000
 0W3  H28A  C28  H28   106.25  3.000
 0W3  H28A  C28  C25   108.37  3.000
 0W3  H28   C28  C25   107.12  3.000
 0W3  H28A  C28  C24   109.37  3.000
 0W3  H28   C28  C24   108.33  3.000
 0W3  C25   C28  C24   116.87  3.000
 0W3  H29   C29  C36   107.28  3.000
 0W3  H29   C29  C31   109.90  3.000
 0W3  C36   C29  C31   112.78  3.000
 0W3  H29   C29  C27   105.40  3.000
 0W3  C31   C29  C27   112.11  3.000
 0W3  C36   C29  C27   109.00  3.000
 0W3  H30A  C30  H30   105.47  3.000
 0W3  H30A  C30  C27   112.01  3.000
 0W3  H30   C30  C27   108.28  3.000
 0W3  H30A  C30  C26   109.34  3.000
 0W3  H30   C30  C26   106.92  3.000
 0W3  C27   C30  C26   114.31  3.000
 0W3  H31A  C31  H31   105.95  3.000
 0W3  H31A  C31  C32   108.05  3.000
 0W3  H31   C31  C32   108.60  3.000
 0W3  H31A  C31  C29   108.99  3.000
 0W3  H31   C31  C29   109.04  3.000
 0W3  C32   C31  C29   115.76  3.000
 0W3  H32   C32  C38   107.61  3.000
 0W3  H32   C32  C35   108.59  3.000
 0W3  C38   C32  C35   111.84  3.000
 0W3  H32   C32  C31   108.27  3.000
 0W3  C35   C32  C31   111.66  3.000
 0W3  C38   C32  C31   108.74  3.000
 0W3  H33B  C33  H33A  107.74  3.000
 0W3  H33B  C33  H33   107.43  3.000
 0W3  H33A  C33  H33   106.73  3.000
 0W3  H33B  C33  C24   110.77  3.000
 0W3  H33A  C33  C24   111.50  3.000
 0W3  H33   C33  C24   112.42  3.000
 0W3  H34B  C34  H34A  107.53  3.000
 0W3  H34B  C34  H34   107.98  3.000
 0W3  H34A  C34  H34   108.14  3.000
 0W3  H34B  C34  C25   109.80  3.000
 0W3  H34A  C34  C25   111.72  3.000
 0W3  H34   C34  C25   111.50  3.000
 0W3  H35A  C35  H35   105.64  3.000
 0W3  H35A  C35  C37   107.66  3.000
 0W3  H35   C35  C37   108.52  3.000
 0W3  H35A  C35  C32   109.50  3.000
 0W3  H35   C35  C32   108.51  3.000
 0W3  C37   C35  C32   116.48  3.000
 0W3  H36B  C36  H36A  106.78  3.000
 0W3  H36B  C36  H36   108.14  3.000
 0W3  H36A  C36  H36   107.99  3.000
 0W3  H36B  C36  C29   112.26  3.000
 0W3  H36A  C36  C29   110.52  3.000
 0W3  H36   C36  C29   110.96  3.000
 0W3  H37   C37  C40   108.23  3.000
 0W3  H37   C37  C39   107.53  3.000
 0W3  C40   C37  C39   111.65  3.000
 0W3  H37   C37  C35   108.30  3.000
 0W3  C39   C37  C35   109.41  3.000
 0W3  C40   C37  C35   111.59  3.000
 0W3  H38B  C38  H38A  107.59  3.000
 0W3  H38B  C38  H38   107.56  3.000
 0W3  H38A  C38  H38   107.39  3.000
 0W3  H38B  C38  C32   110.93  3.000
 0W3  H38A  C38  C32   110.94  3.000
 0W3  H38   C38  C32   112.22  3.000
 0W3  H39A  C39  H39   105.79  3.000
 0W3  H39A  C39  C41   110.27  3.000
 0W3  H39   C39  C41   108.67  3.000
 0W3  H39A  C39  C37   109.08  3.000
 0W3  H39   C39  C37   108.47  3.000
 0W3  C41   C39  C37   114.21  3.000
 0W3  H40B  C40  H40A  107.68  3.000
 0W3  H40B  C40  H40   107.40  3.000
 0W3  H40A  C40  H40   107.02  3.000
 0W3  H40B  C40  C37   110.78  3.000
 0W3  H40A  C40  C37   111.61  3.000
 0W3  H40   C40  C37   112.12  3.000
 0W3  H41A  C41  H41   104.75  3.000
 0W3  H41A  C41  C42   108.19  3.000
 0W3  H41   C41  C42   107.44  3.000
 0W3  H41A  C41  C39   109.21  3.000
 0W3  H41   C41  C39   110.60  3.000
 0W3  C42   C41  C39   116.03  3.000
 0W3  C41   C42  O8    115.81  3.000
 0W3  C41   C42  O7    118.15  3.000
 0W3  O8    C42  O7    126.03  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
 0W3  Var_01  C4   C8   C6   C2   -34.22  30.0  1
 0W3  Var_02  C5   C9   C7   C3    31.52  30.0  1
 0W3  Var_03  C23  C22  C20  C19    1.50   0.0  2
 0W3  Var_04  C27  C30  C26  O5   -16.21  30.0  1
 0W3  Var_05  C26  C30  C27  O6    62.47  30.0  3
 0W3  Var_06  C39  C41  C42  O7     5.54  30.0  2
 0W3  Var_07  C24  C23  C22  C20  104.01  30.0  1
 0W3  Var_08  C42  C41  C39  C37  177.45  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
 0W3  chir_01  C2   O0   C3   C6   negativ
 0W3  chir_02  C3   C7   O1   C2   positiv
 0W3  chir_03  C4   O0   C8   C11  negativ
 0W3  chir_04  C5   O1   C9   C12  negativ
 0W3  chir_05  C11  O2   C4   C15  negativ
 0W3  chir_06  C14  O3   C12  C16  negativ
 0W3  chir_07  C16  C14  C18  C17  positiv
 0W3  chir_08  C17  O4   C16  C19  negativ
 0W3  chir_09  C19  C20  C21  C17  negativ
 0W3  chir_10  C24  C23  C28  C33  positiv
 0W3  chir_11  C25  C34  C26  C28  negativ
 0W3  chir_12  C29  C31  C36  C27  positiv
 0W3  chir_13  C32  C35  C38  C31  positiv
 0W3  chir_14  C37  C39  C40  C35  negativ

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
 0W3  plan-1  O5   0.020
 0W3  plan-1  C25  0.020
 0W3  plan-1  C26  0.020
 0W3  plan-1  C30  0.020
 0W3  plan-2  O6   0.020
 0W3  plan-2  C27  0.020
 0W3  plan-2  C29  0.020
 0W3  plan-2  C30  0.020
 0W3  plan-3  O7   0.020
 0W3  plan-3  O8   0.020
 0W3  plan-3  C41  0.020
 0W3  plan-3  C42  0.020
 0W3  plan-4  C19  0.020
 0W3  plan-4  C20  0.020
 0W3  plan-4  C22  0.020
 0W3  plan-4  C23  0.020
 0W3  plan-4  H20  0.020
 0W3  plan-4  H22  0.020

