# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:31:20 2022
#   Inital geometry file: a 339 line input string
#   Ligand name: 2-(4-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranosyl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](Oc3c(O)cc(cc3O)C4=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O[C@@H]6O[C@H](COC(=O)\C=C\c7ccc(O)c(O)c7)[C@@H](O)[C@H](O)[C@H]6O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(=O)c9c(O)cc(O)cc9O4)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
#
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
 3L9  3L9  '2-(4-{[4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-xylopyranosyl]oxy}-3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl beta-D-glucopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-6-deoxy-alpha-L-mannopyranoside'  ligand  150  86  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3L9
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
 3L9  C1   C  CR16  0  -0.455  -3.5330   4.9276   5.2565
 3L9  C2   C  CR6   0   0.407  -3.8550   4.1608   4.1544
 3L9  C3   C  CR66  0  -0.312  -2.8487   3.4248   3.4799
 3L9  C4   C  CR66  0   0.407  -1.5389   3.5371   3.9389
 3L9  C2F  C  CR16  0  -0.400  -2.7383   5.1935   0.5872
 3L9  C3F  C  CR6   0   0.312  -1.7336   5.7135   1.3811
 3L9  O3F  O  OH1   0  -0.630  -2.0656   6.4746   2.4432
 3L9  C4F  C  CR6   0   0.256  -0.3989   5.4210   1.0733
 3L9  O4F  O  OH1   0  -0.634   0.5296   5.9236   1.9100
 3L9  C5F  C  CR16  0  -0.341  -0.1045   4.6431  -0.0391
 3L9  C6F  C  CR16  0  -0.317  -1.1180   4.1367  -0.8326
 3L9  C1F  C  CR6   0   0.137  -2.4530   4.3950  -0.5246
 3L9  C7F  C  C1    0  -0.188  -3.5639   3.8117  -1.2576
 3L9  C8F  C  C1    0  -0.445  -3.5005   3.1011  -2.3920
 3L9  C9F  C  C     0   0.607  -4.7160   2.4976  -2.9484
 3L9  O9F  O  O     0  -0.455  -5.8185   2.5709  -2.4592
 3L9  C6D  C  CH2   0  -0.219  -5.4119   0.9229  -4.5842
 3L9  C5D  C  CH1   0  -0.015  -4.9860  -0.4719  -4.1597
 3L9  O5D  O  O2    0  -0.495  -4.7964  -0.4489  -2.7656
 3L9  C4D  C  CH1   0   0.004  -6.0298  -1.5407  -4.4892
 3L9  O4D  O  OH1   0  -0.672  -6.1947  -1.6968  -5.8786
 3L9  C3D  C  CH1   0   0.021  -5.5722  -2.8859  -3.9227
 3L9  O3D  O  OH1   0  -0.677  -6.5840  -3.8572  -4.0586
 3L9  C2D  C  CH1   0  -0.036  -5.1989  -2.7782  -2.4441
 3L9  O2D  O  O2    0  -0.501  -4.6126  -3.9924  -2.0403
 3L9  C1E  C  CH1   0   0.297  -5.0832  -4.6163  -0.8879
 3L9  O5E  O  O2    0  -0.487  -3.9438  -5.1529  -0.2778
 3L9  C5E  C  CH1   0  -0.021  -4.1887  -5.8782   0.9108
 3L9  C6E  C  CH2   0  -0.164  -2.8508  -6.3594   1.4545
 3L9  O6E  O  OH1   0  -0.674  -2.0923  -5.3521   2.0955
 3L9  C4E  C  CH1   0   0.024  -5.1201  -7.0611   0.6320
 3L9  O4E  O  OH1   0  -0.671  -5.3893  -7.6965   1.8573
 3L9  C3E  C  CH1   0  -0.006  -6.3959  -6.5544  -0.0210
 3L9  O3E  O  OH1   0  -0.674  -7.1935  -7.6736  -0.3252
 3L9  C2E  C  CH1   0  -0.036  -6.0645  -5.7350  -1.2564
 3L9  O2E  O  OH1   0  -0.701  -7.2687  -5.2231  -1.7620
 3L9  C1D  C  CH1   0   0.319  -4.2042  -1.6307  -2.2861
 3L9  O2C  O  O2    0  -0.502  -3.9193  -1.4491  -0.9548
 3L9  C2C  C  CH1   0  -0.057  -2.7823  -0.6453  -0.6832
 3L9  C3C  C  CH1   0   0.051  -1.5791  -1.5132  -0.3502
 3L9  O3C  O  OH1   0  -0.671  -1.2845  -2.3412  -1.4440
 3L9  C4C  C  CH1   0  -0.025  -1.8782  -2.3049   0.9121
 3L9  O4C  O  OH1   0  -0.707  -0.7569  -3.0992   1.2166
 3L9  C5C  C  CH1   0   0.010  -2.1930  -1.3346   2.0532
 3L9  C6C  C  CH3   0  -0.696  -2.5979  -2.0374   3.3307
 3L9  O5C  O  O2    0  -0.489  -3.2842  -0.4834   1.6898
 3L9  C1C  C  CH1   0   0.244  -3.1646   0.2258   0.5129
 3L9  O27  O  O2    0  -0.509  -2.1588   1.2312   0.5827
 3L9  C10  C  CR6   0   0.215  -2.0126   1.9624   1.7062
 3L9  C9   C  CR6   0   0.470  -3.1455   2.6403   2.3093
 3L9  O13  O  O     0  -0.500  -4.2948   2.5503   1.8519
 3L9  O30  O  OH1   0  -0.631  -5.1148   4.1158   3.7334
 3L9  C6   C  CR6   0   0.396  -2.2053   4.9988   5.6879
 3L9  O29  O  OH1   0  -0.617  -1.9622   5.7604   6.7596
 3L9  C5   C  CR16  0  -0.521  -1.1897   4.3118   5.0311
 3L9  O12  O  O     0  -0.465  -0.5486   2.8850   3.3104
 3L9  C11  C  CR6   0   0.245  -0.7705   2.1070   2.2356
 3L9  C14  C  CR6   0   0.038   0.4641   1.4457   1.7865
 3L9  C15  C  CR16  0  -0.418   0.7272   1.2368   0.4365
 3L9  C16  C  CR6   0   0.351   1.8945   0.5895   0.0520
 3L9  O25  O  OH1   0  -0.629   2.1014   0.3989  -1.2608
 3L9  C19  C  CR16  0  -0.418   1.3790   1.0328   2.7551
 3L9  C18  C  CR6   0   0.345   2.5484   0.3846   2.3763
 3L9  O23  O  OH1   0  -0.651   3.3930  -0.0153   3.3353
 3L9  C17  C  CR6   0   0.089   2.7942   0.1497   1.0216
 3L9  O24  O  O2    0  -0.512   3.9075  -0.5606   0.6600
 3L9  C1A  C  CH1   0   0.300   5.0639   0.1619   0.3462
 3L9  C2A  C  CH1   0  -0.002   6.2444  -0.5092   1.0349
 3L9  O2A  O  OH1   0  -0.675   6.0359  -0.3573   2.4208
 3L9  C3A  C  CH1   0  -0.020   7.5468   0.1365   0.5782
 3L9  O3A  O  OH1   0  -0.662   8.6031  -0.5751   1.1692
 3L9  O5A  O  O2    0  -0.490   5.1977   0.1105  -1.0426
 3L9  C5A  C  CH2   0  -0.218   6.3510   0.7874  -1.5071
 3L9  C4A  C  CH1   0   0.003   7.6048   0.1177  -0.9460
 3L9  O4A  O  O2    0  -0.519   8.7657   0.8174  -1.3404
 3L9  C1B  C  CH1   0   0.248   9.2641   0.5047  -2.6127
 3L9  O5B  O  O2    0  -0.493   9.7619  -0.7922  -2.6937
 3L9  C5B  C  CH1   0   0.006  10.8976  -1.0737  -1.8837
 3L9  C6B  C  CH3   0  -0.700  11.2626  -2.5227  -2.1300
 3L9  C4B  C  CH1   0   0.027  12.0516  -0.1144  -2.2077
 3L9  O4B  O  OH1   0  -0.670  13.1186  -0.3088  -1.3093
 3L9  C3B  C  CH1   0   0.027  11.5723   1.3226  -2.0726
 3L9  O3B  O  OH1   0  -0.666  12.6253   2.1828  -2.4220
 3L9  C2B  C  CH1   0  -0.045  10.3360   1.5448  -2.9460
 3L9  O2B  O  OH1   0  -0.667  10.7197   1.4253  -4.2922
 3L9  H1   H  HCR6  0   0.278  -4.3029   5.4820   5.7778
 3L9  H3   H  HOH1  0   0.470  -1.2960   6.6357   3.0015
 3L9  H4   H  HOH1  0   0.484   1.4154   5.6419   1.6557
 3L9  H5   H  HCR6  0   0.278   0.9288   4.4159  -0.2748
 3L9  H6   H  HCR6  0   0.252  -0.8573   3.5169  -1.6799
 3L9  H7   H  H     0   0.260  -4.5413   3.9624  -0.8114
 3L9  H9   H  H     0   0.266  -2.5651   2.9175  -2.9061
 3L9  H12  H  HCH2  0   0.265  -5.4092   1.0023  -5.6706
 3L9  H13  H  HCH1  0   0.233  -4.0416  -0.7275  -4.6669
 3L9  H14  H  HCH1  0   0.237  -6.9756  -1.2638  -4.0026
 3L9  H15  H  HOH1  0   0.465  -6.9256  -1.1471  -6.1739
 3L9  H16  H  HCH1  0   0.234  -4.6706  -3.1962  -4.4725
 3L9  H17  H  HOH1  0   0.471  -6.6421  -4.1324  -4.9793
 3L9  H18  H  HCH1  0   0.251  -6.0950  -2.5401  -1.8539
 3L9  H19  H  HCH1  0   0.194  -5.5813  -3.8925  -0.2190
 3L9  H20  H  HCH1  0   0.223  -4.6777  -5.2318   1.6594
 3L9  H21  H  HCH2  0   0.235  -3.0186  -7.1905   2.1424
 3L9  H22  H  HCH2  0   0.240  -2.2482  -6.7383   0.6268
 3L9  H23  H  HOH1  0   0.465  -2.4836  -5.1702   2.9556
 3L9  H24  H  HCH1  0   0.216  -4.6125  -7.7443  -0.0681
 3L9  H25  H  HOH1  0   0.456  -5.9710  -8.4443   1.6857
 3L9  H26  H  HCH1  0   0.210  -6.9060  -5.8983   0.7038
 3L9  H27  H  HOH1  0   0.455  -8.0347  -7.3617  -0.6744
 3L9  H28  H  HCH1  0   0.214  -5.5608  -6.3869  -1.9878
 3L9  H29  H  HOH1  0   0.467  -7.1024  -4.8452  -2.6427
 3L9  H30  H  HCH1  0   0.202  -3.2961  -1.8505  -2.8705
 3L9  H31  H  HCH1  0   0.267  -2.5630   0.0169  -1.5291
 3L9  H32  H  HCH1  0   0.227  -0.7328  -0.8425  -0.1405
 3L9  H33  H  HOH1  0   0.445  -0.7149  -3.0474  -1.1187
 3L9  H34  H  HCH1  0   0.244  -2.7542  -2.9399   0.7330
 3L9  H35  H  HOH1  0   0.464  -1.0954  -3.9589   1.5189
 3L9  H36  H  HCH1  0   0.222  -1.2968  -0.7299   2.2519
 3L9  H37  H  HCH3  0   0.235  -1.7653  -2.6194   3.7232
 3L9  H38  H  HCH3  0   0.246  -2.8773  -1.3142   4.0972
 3L9  H39  H  HCH3  0   0.223  -3.4429  -2.7088   3.1645
 3L9  H40  H  HCH1  0   0.258  -4.1362   0.6846   0.3273
 3L9  H42  H  HOH1  0   0.477  -5.1399   3.5284   2.9392
 3L9  H43  H  HOH1  0   0.483  -1.0258   5.7415   6.9895
 3L9  H44  H  HCR6  0   0.293  -0.1588   4.3708   5.3573
 3L9  H46  H  HCR6  0   0.279   0.0480   1.5746  -0.3303
 3L9  H47  H  HOH1  0   0.470   2.9588  -0.0134  -1.4283
 3L9  H48  H  HCR6  0   0.268   1.1948   1.1899   3.8094
 3L9  H49  H  HOH1  0   0.473   4.2579  -0.3003   2.9815
 3L9  H50  H  HCH1  0   0.229   4.9711   1.2073   0.6851
 3L9  H51  H  HCH1  0   0.252   6.2508  -1.5706   0.7492
 3L9  H52  H  HOH1  0   0.476   6.6202  -0.9543   2.9003
 3L9  H53  H  HCH1  0   0.230   7.5469   1.1869   0.9084
 3L9  H54  H  HOH1  0   0.461   9.3992  -0.0376   1.1257
 3L9  H55  H  HCH2  0   0.263   6.3225   0.7388  -2.5955
 3L9  H56  H  HCH2  0   0.233   6.3285   1.8464  -1.2174
 3L9  H57  H  HCH1  0   0.244   7.6407  -0.9259  -1.2842
 3L9  H58  H  HCH1  0   0.238   8.4633   0.5470  -3.3631
 3L9  H59  H  HCH1  0   0.212  10.6410  -0.9520  -0.8230
 3L9  H60  H  HCH3  0   0.231  11.5565  -2.6864  -3.1684
 3L9  H61  H  HCH3  0   0.232  12.0890  -2.8287  -1.4893
 3L9  H62  H  HCH3  0   0.247  10.4214  -3.1775  -1.9019
 3L9  H63  H  HCH1  0   0.219  12.3735  -0.2913  -3.2433
 3L9  H64  H  HOH1  0   0.455  13.6306  -1.0668  -1.6043
 3L9  H65  H  HCH1  0   0.216  11.2703   1.4800  -1.0263
 3L9  H66  H  HOH1  0   0.451  12.3485   3.0880  -2.2483
 3L9  H67  H  HCH1  0   0.238   9.9249   2.5426  -2.7369
 3L9  H68  H  HOH1  0   0.456   9.9945   1.7300  -4.8464
 3L9  H11  H  HCH2  0   0.247  -6.4144   1.1563  -4.2218
 3L9  O6D  O  O2    0  -0.480  -4.4540   1.8542  -4.0932
 3L9  H2   H  HCR6  0   0.270  -3.7680   5.3978   0.8569

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
 3L9  O3D  C3D  single    1.409  0.020  1.409
 3L9  O4E  C4E  single    1.406  0.020  1.406
 3L9  O6E  C6E  single    1.414  0.020  1.414
 3L9  O4D  C4D  single    1.408  0.020  1.408
 3L9  C5E  C6E  single    1.522  0.020  1.522
 3L9  C5E  C4E  single    1.531  0.020  1.531
 3L9  C5E  O5E  single    1.414  0.020  1.414
 3L9  C3E  C4E  single    1.520  0.020  1.520
 3L9  C3E  O3E  single    1.408  0.020  1.408
 3L9  C3E  C2E  single    1.519  0.020  1.519
 3L9  C4D  C3D  single    1.530  0.020  1.530
 3L9  C4D  C5D  single    1.530  0.020  1.530
 3L9  C3D  C2D  single    1.529  0.020  1.529
 3L9  C1E  O5E  single    1.399  0.020  1.399
 3L9  C1E  C2E  single    1.533  0.020  1.533
 3L9  C1E  O2D  single    1.392  0.020  1.392
 3L9  C2D  O2D  single    1.407  0.020  1.407
 3L9  C2D  C1D  single    1.527  0.020  1.527
 3L9  O2E  C2E  single    1.403  0.020  1.403
 3L9  C6D  C5D  single    1.519  0.020  1.519
 3L9  C6D  O6D  single    1.423  0.020  1.423
 3L9  C5D  O5D  single    1.407  0.020  1.407
 3L9  O5D  C1D  single    1.406  0.020  1.406
 3L9  C1D  O2C  single    1.374  0.020  1.374
 3L9  O9F  C9F  double    1.208  0.020  1.208
 3L9  O2C  C2C  single    1.419  0.020  1.419
 3L9  O6D  C9F  single    1.339  0.020  1.339
 3L9  C9F  C8F  single    1.467  0.020  1.467
 3L9  C6C  C5C  single    1.513  0.020  1.513
 3L9  C4C  C5C  single    1.530  0.020  1.530
 3L9  C4C  C3C  single    1.520  0.020  1.520
 3L9  C4C  O4C  single    1.407  0.020  1.407
 3L9  C2C  C3C  single    1.521  0.020  1.521
 3L9  C2C  C1C  single    1.528  0.020  1.528
 3L9  O5C  C5C  single    1.431  0.020  1.431
 3L9  O5C  C1C  single    1.379  0.020  1.379
 3L9  O3C  C3C  single    1.403  0.020  1.403
 3L9  O2B  C2B  single    1.405  0.020  1.405
 3L9  C6B  C5B  single    1.514  0.020  1.514
 3L9  C1C  O27  single    1.424  0.020  1.424
 3L9  O5B  C1B  single    1.391  0.020  1.391
 3L9  O5B  C5B  single    1.423  0.020  1.423
 3L9  C8F  C7F  double    1.340  0.020  1.340
 3L9  C7F  C1F  single    1.453  0.020  1.453
 3L9  C1B  C2B  single    1.530  0.020  1.530
 3L9  C1B  O4A  single    1.402  0.020  1.402
 3L9  C5B  C4B  single    1.535  0.020  1.535
 3L9  C2B  C3B  single    1.530  0.020  1.530
 3L9  O25  C16  single    1.343  0.020  1.343
 3L9  C4B  C3B  single    1.521  0.020  1.521
 3L9  C4B  O4B  single    1.408  0.020  1.408
 3L9  O13  C9   double    1.240  0.020  1.240
 3L9  O27  C10  single    1.348  0.020  1.348
 3L9  C1F  C2F  aromatic  1.398  0.020  1.398
 3L9  C1F  C6F  aromatic  1.394  0.020  1.394
 3L9  C5A  O5A  single    1.416  0.020  1.416
 3L9  C5A  C4A  single    1.528  0.020  1.528
 3L9  C3B  O3B  single    1.404  0.020  1.404
 3L9  O4A  C4A  single    1.412  0.020  1.412
 3L9  O5A  C1A  single    1.396  0.020  1.396
 3L9  C2F  C3F  aromatic  1.382  0.020  1.382
 3L9  C4A  C3A  single    1.526  0.020  1.526
 3L9  C10  C9   single    1.452  0.020  1.452
 3L9  C10  C11  double    1.358  0.020  1.358
 3L9  C15  C16  aromatic  1.389  0.020  1.389
 3L9  C15  C14  aromatic  1.391  0.020  1.391
 3L9  C16  C17  aromatic  1.394  0.020  1.394
 3L9  C9   C3   single    1.440  0.020  1.440
 3L9  C6F  C5F  aromatic  1.383  0.020  1.383
 3L9  O30  C2   single    1.329  0.020  1.329
 3L9  C14  C11  single    1.471  0.020  1.471
 3L9  C14  C19  aromatic  1.395  0.020  1.395
 3L9  C3F  O3F  single    1.348  0.020  1.348
 3L9  C3F  C4F  aromatic  1.401  0.020  1.401
 3L9  C11  O12  single    1.345  0.020  1.345
 3L9  C1A  O24  single    1.399  0.020  1.399
 3L9  C1A  C2A  single    1.523  0.020  1.523
 3L9  C17  O24  single    1.369  0.020  1.369
 3L9  C17  C18  aromatic  1.397  0.020  1.397
 3L9  C3   C2   aromatic  1.417  0.020  1.417
 3L9  C3   C4   aromatic  1.392  0.020  1.392
 3L9  C3A  O3A  single    1.404  0.020  1.404
 3L9  C3A  C2A  single    1.524  0.020  1.524
 3L9  C2   C1   aromatic  1.381  0.020  1.381
 3L9  C2A  O2A  single    1.410  0.020  1.410
 3L9  C5F  C4F  aromatic  1.389  0.020  1.389
 3L9  C4F  O4F  single    1.347  0.020  1.347
 3L9  O12  C4   single    1.342  0.020  1.342
 3L9  C19  C18  aromatic  1.390  0.020  1.390
 3L9  C4   C5   aromatic  1.384  0.020  1.384
 3L9  C18  O23  single    1.339  0.020  1.339
 3L9  C1   C6   aromatic  1.398  0.020  1.398
 3L9  C5   C6   aromatic  1.391  0.020  1.391
 3L9  C6   O29  single    1.337  0.020  1.337
 3L9  C1   H1   single    0.930  0.020  1.080
 3L9  C2F  H2   single    0.930  0.020  1.080
 3L9  O3F  H3   single    0.850  0.020  0.980
 3L9  O4F  H4   single    0.850  0.020  0.980
 3L9  C5F  H5   single    0.930  0.020  1.080
 3L9  C6F  H6   single    0.930  0.020  1.080
 3L9  C7F  H7   single    0.930  0.020  1.080
 3L9  C8F  H9   single    0.930  0.020  1.080
 3L9  C6D  H11  single    0.970  0.020  1.090
 3L9  C6D  H12  single    0.970  0.020  1.090
 3L9  C5D  H13  single    0.970  0.020  1.090
 3L9  C4D  H14  single    0.970  0.020  1.090
 3L9  O4D  H15  single    0.850  0.020  0.980
 3L9  C3D  H16  single    0.970  0.020  1.090
 3L9  O3D  H17  single    0.850  0.020  0.980
 3L9  C2D  H18  single    0.970  0.020  1.090
 3L9  C1E  H19  single    0.970  0.020  1.090
 3L9  C5E  H20  single    0.970  0.020  1.090
 3L9  C6E  H21  single    0.970  0.020  1.090
 3L9  C6E  H22  single    0.970  0.020  1.090
 3L9  O6E  H23  single    0.850  0.020  0.980
 3L9  C4E  H24  single    0.970  0.020  1.090
 3L9  O4E  H25  single    0.850  0.020  0.980
 3L9  C3E  H26  single    0.970  0.020  1.090
 3L9  O3E  H27  single    0.850  0.020  0.980
 3L9  C2E  H28  single    0.970  0.020  1.090
 3L9  O2E  H29  single    0.850  0.020  0.980
 3L9  C1D  H30  single    0.970  0.020  1.090
 3L9  C2C  H31  single    0.970  0.020  1.090
 3L9  C3C  H32  single    0.970  0.020  1.090
 3L9  O3C  H33  single    0.850  0.020  0.980
 3L9  C4C  H34  single    0.970  0.020  1.090
 3L9  O4C  H35  single    0.850  0.020  0.980
 3L9  C5C  H36  single    0.970  0.020  1.090
 3L9  C6C  H37  single    0.970  0.020  1.090
 3L9  C6C  H38  single    0.970  0.020  1.090
 3L9  C6C  H39  single    0.970  0.020  1.090
 3L9  C1C  H40  single    0.970  0.020  1.090
 3L9  O30  H42  single    0.850  0.020  0.980
 3L9  O29  H43  single    0.850  0.020  0.980
 3L9  C5   H44  single    0.930  0.020  1.080
 3L9  C15  H46  single    0.930  0.020  1.080
 3L9  O25  H47  single    0.850  0.020  0.980
 3L9  C19  H48  single    0.930  0.020  1.080
 3L9  O23  H49  single    0.850  0.020  0.980
 3L9  C1A  H50  single    0.970  0.020  1.090
 3L9  C2A  H51  single    0.970  0.020  1.090
 3L9  O2A  H52  single    0.850  0.020  0.980
 3L9  C3A  H53  single    0.970  0.020  1.090
 3L9  O3A  H54  single    0.850  0.020  0.980
 3L9  C5A  H55  single    0.970  0.020  1.090
 3L9  C5A  H56  single    0.970  0.020  1.090
 3L9  C4A  H57  single    0.970  0.020  1.090
 3L9  C1B  H58  single    0.970  0.020  1.090
 3L9  C5B  H59  single    0.970  0.020  1.090
 3L9  C6B  H60  single    0.970  0.020  1.090
 3L9  C6B  H61  single    0.970  0.020  1.090
 3L9  C6B  H62  single    0.970  0.020  1.090
 3L9  C4B  H63  single    0.970  0.020  1.090
 3L9  O4B  H64  single    0.850  0.020  0.980
 3L9  C3B  H65  single    0.970  0.020  1.090
 3L9  O3B  H66  single    0.850  0.020  0.980
 3L9  C2B  H67  single    0.970  0.020  1.090
 3L9  O2B  H68  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
 3L9  H1   C1   C6   120.05  3.000
 3L9  H1   C1   C2   120.20  3.000
 3L9  C6   C1   C2   119.74  3.000
 3L9  O30  C2   C3   120.31  3.000
 3L9  C3   C2   C1   120.18  3.000
 3L9  O30  C2   C1   119.52  3.000
 3L9  C9   C3   C4   120.38  3.000
 3L9  C4   C3   C2   117.97  3.000
 3L9  C9   C3   C2   121.56  3.000
 3L9  O12  C4   C5   117.09  3.000
 3L9  C5   C4   C3   122.87  3.000
 3L9  O12  C4   C3   120.04  3.000
 3L9  H2   C2F  C1F  119.96  3.000
 3L9  H2   C2F  C3F  118.47  3.000
 3L9  C1F  C2F  C3F  121.55  3.000
 3L9  C4F  C3F  O3F  121.72  3.000
 3L9  C4F  C3F  C2F  119.20  3.000
 3L9  O3F  C3F  C2F  119.07  3.000
 3L9  H3   O3F  C3F  110.72  3.000
 3L9  C5F  C4F  O4F  124.08  3.000
 3L9  O4F  C4F  C3F  116.26  3.000
 3L9  C5F  C4F  C3F  119.66  3.000
 3L9  H4   O4F  C4F  111.14  3.000
 3L9  H5   C5F  C6F  119.81  3.000
 3L9  H5   C5F  C4F  119.57  3.000
 3L9  C6F  C5F  C4F  120.61  3.000
 3L9  H6   C6F  C1F  120.66  3.000
 3L9  H6   C6F  C5F  118.85  3.000
 3L9  C1F  C6F  C5F  120.47  3.000
 3L9  C7F  C1F  C6F  123.11  3.000
 3L9  C6F  C1F  C2F  118.47  3.000
 3L9  C7F  C1F  C2F  118.32  3.000
 3L9  H7   C7F  C8F  117.68  3.000
 3L9  H7   C7F  C1F  115.18  3.000
 3L9  C8F  C7F  C1F  127.13  3.000
 3L9  H9   C8F  C9F  117.77  3.000
 3L9  H9   C8F  C7F  122.18  3.000
 3L9  C9F  C8F  C7F  120.01  3.000
 3L9  O6D  C9F  O9F  123.62  3.000
 3L9  O6D  C9F  C8F  111.10  3.000
 3L9  O9F  C9F  C8F  125.28  3.000
 3L9  H12  C6D  H11  108.54  3.000
 3L9  H12  C6D  C5D  110.18  3.000
 3L9  H11  C6D  C5D  111.17  3.000
 3L9  H12  C6D  O6D  107.14  3.000
 3L9  H11  C6D  O6D  111.33  3.000
 3L9  C5D  C6D  O6D  108.41  3.000
 3L9  H13  C5D  C4D  108.87  3.000
 3L9  H13  C5D  O5D  110.14  3.000
 3L9  C4D  C5D  O5D  108.47  3.000
 3L9  H13  C5D  C6D  108.94  3.000
 3L9  O5D  C5D  C6D  107.44  3.000
 3L9  C4D  C5D  C6D  112.96  3.000
 3L9  C1D  O5D  C5D  112.38  3.000
 3L9  H14  C4D  C3D  108.36  3.000
 3L9  H14  C4D  O4D  111.35  3.000
 3L9  C3D  C4D  O4D  107.64  3.000
 3L9  H14  C4D  C5D  108.41  3.000
 3L9  C3D  C4D  C5D  109.30  3.000
 3L9  O4D  C4D  C5D  111.71  3.000
 3L9  H15  O4D  C4D  109.20  3.000
 3L9  H16  C3D  C2D  107.63  3.000
 3L9  H16  C3D  O3D  110.22  3.000
 3L9  C2D  C3D  O3D  108.49  3.000
 3L9  H16  C3D  C4D  107.94  3.000
 3L9  C2D  C3D  C4D  111.67  3.000
 3L9  O3D  C3D  C4D  110.84  3.000
 3L9  H17  O3D  C3D  109.42  3.000
 3L9  H18  C2D  C1D  108.23  3.000
 3L9  H18  C2D  O2D  111.87  3.000
 3L9  C1D  C2D  O2D  110.32  3.000
 3L9  H18  C2D  C3D  109.60  3.000
 3L9  C1D  C2D  C3D  108.19  3.000
 3L9  O2D  C2D  C3D  108.57  3.000
 3L9  C1E  O2D  C2D  118.90  3.000
 3L9  H19  C1E  C2E  109.58  3.000
 3L9  H19  C1E  O5E  110.77  3.000
 3L9  C2E  C1E  O5E  110.26  3.000
 3L9  H19  C1E  O2D  111.10  3.000
 3L9  C2E  C1E  O2D  110.14  3.000
 3L9  O5E  C1E  O2D  104.92  3.000
 3L9  C5E  O5E  C1E  114.97  3.000
 3L9  H20  C5E  C4E  107.85  3.000
 3L9  H20  C5E  C6E  109.42  3.000
 3L9  C4E  C5E  C6E  110.83  3.000
 3L9  H20  C5E  O5E  110.28  3.000
 3L9  C4E  C5E  O5E  110.40  3.000
 3L9  C6E  C5E  O5E  108.07  3.000
 3L9  H22  C6E  H21  107.36  3.000
 3L9  H22  C6E  O6E  107.14  3.000
 3L9  H21  C6E  O6E  109.82  3.000
 3L9  H22  C6E  C5E  108.91  3.000
 3L9  H21  C6E  C5E  109.30  3.000
 3L9  O6E  C6E  C5E  114.08  3.000
 3L9  H23  O6E  C6E  108.76  3.000
 3L9  H24  C4E  C3E  108.68  3.000
 3L9  H24  C4E  O4E  111.19  3.000
 3L9  C3E  C4E  O4E  111.36  3.000
 3L9  H24  C4E  C5E  108.32  3.000
 3L9  C3E  C4E  C5E  109.35  3.000
 3L9  O4E  C4E  C5E  107.87  3.000
 3L9  H25  O4E  C4E  108.14  3.000
 3L9  H26  C3E  C2E  108.33  3.000
 3L9  H26  C3E  O3E  110.67  3.000
 3L9  C2E  C3E  O3E  112.14  3.000
 3L9  H26  C3E  C4E  107.70  3.000
 3L9  C2E  C3E  C4E  110.25  3.000
 3L9  O3E  C3E  C4E  107.66  3.000
 3L9  H27  O3E  C3E  108.41  3.000
 3L9  H28  C2E  O2E  111.66  3.000
 3L9  H28  C2E  C3E  108.69  3.000
 3L9  O2E  C2E  C3E  107.62  3.000
 3L9  H28  C2E  C1E  107.38  3.000
 3L9  O2E  C2E  C1E  111.71  3.000
 3L9  C3E  C2E  C1E  109.74  3.000
 3L9  H29  O2E  C2E  108.74  3.000
 3L9  H30  C1D  O2C  111.68  3.000
 3L9  H30  C1D  C2D  109.39  3.000
 3L9  O2C  C1D  C2D  109.56  3.000
 3L9  H30  C1D  O5D  109.50  3.000
 3L9  O2C  C1D  O5D  107.86  3.000
 3L9  C2D  C1D  O5D  108.79  3.000
 3L9  C2C  O2C  C1D  115.26  3.000
 3L9  H31  C2C  C1C  108.04  3.000
 3L9  H31  C2C  C3C  110.81  3.000
 3L9  C1C  C2C  C3C  110.60  3.000
 3L9  H31  C2C  O2C  110.79  3.000
 3L9  C1C  C2C  O2C  105.80  3.000
 3L9  C3C  C2C  O2C  110.65  3.000
 3L9  H32  C3C  C4C  108.10  3.000
 3L9  H32  C3C  O3C  110.30  3.000
 3L9  C4C  C3C  O3C  112.42  3.000
 3L9  H32  C3C  C2C  107.61  3.000
 3L9  O3C  C3C  C2C  109.40  3.000
 3L9  C4C  C3C  C2C  108.88  3.000
 3L9  H33  O3C  C3C  107.06  3.000
 3L9  H34  C4C  C5C  108.94  3.000
 3L9  H34  C4C  O4C  110.17  3.000
 3L9  C5C  C4C  O4C  111.12  3.000
 3L9  H34  C4C  C3C  108.86  3.000
 3L9  O4C  C4C  C3C  108.48  3.000
 3L9  C5C  C4C  C3C  109.24  3.000
 3L9  H35  O4C  C4C  106.80  3.000
 3L9  H36  C5C  O5C  109.90  3.000
 3L9  H36  C5C  C6C  108.72  3.000
 3L9  O5C  C5C  C6C  106.65  3.000
 3L9  H36  C5C  C4C  108.41  3.000
 3L9  O5C  C5C  C4C  110.16  3.000
 3L9  C6C  C5C  C4C  112.96  3.000
 3L9  H39  C6C  H38  108.45  3.000
 3L9  H39  C6C  H37  108.53  3.000
 3L9  H38  C6C  H37  107.28  3.000
 3L9  H39  C6C  C5C  111.36  3.000
 3L9  H38  C6C  C5C  110.74  3.000
 3L9  H37  C6C  C5C  110.36  3.000
 3L9  C1C  O5C  C5C  117.16  3.000
 3L9  H40  C1C  O27  109.92  3.000
 3L9  H40  C1C  O5C  106.52  3.000
 3L9  O27  C1C  O5C  112.49  3.000
 3L9  H40  C1C  C2C  109.24  3.000
 3L9  O27  C1C  C2C  105.31  3.000
 3L9  O5C  C1C  C2C  113.36  3.000
 3L9  C10  O27  C1C  120.02  3.000
 3L9  C11  C10  C9   120.15  3.000
 3L9  C11  C10  O27  118.80  3.000
 3L9  C9   C10  O27  120.99  3.000
 3L9  O13  C9   C10  122.42  3.000
 3L9  C10  C9   C3   115.55  3.000
 3L9  O13  C9   C3   122.03  3.000
 3L9  H42  O30  C2   107.39  3.000
 3L9  C5   C6   O29  121.81  3.000
 3L9  O29  C6   C1   116.68  3.000
 3L9  C5   C6   C1   121.51  3.000
 3L9  H43  O29  C6   110.88  3.000
 3L9  H44  C5   C6   121.73  3.000
 3L9  H44  C5   C4   120.57  3.000
 3L9  C6   C5   C4   117.70  3.000
 3L9  C11  O12  C4   122.24  3.000
 3L9  C14  C11  O12  111.44  3.000
 3L9  O12  C11  C10  121.59  3.000
 3L9  C14  C11  C10  126.94  3.000
 3L9  C19  C14  C15  120.35  3.000
 3L9  C19  C14  C11  118.14  3.000
 3L9  C15  C14  C11  121.51  3.000
 3L9  H46  C15  C16  118.58  3.000
 3L9  H46  C15  C14  121.58  3.000
 3L9  C16  C15  C14  119.84  3.000
 3L9  C17  C16  O25  122.40  3.000
 3L9  C17  C16  C15  119.80  3.000
 3L9  O25  C16  C15  117.80  3.000
 3L9  H47  O25  C16  111.53  3.000
 3L9  H48  C19  C18  118.47  3.000
 3L9  H48  C19  C14  121.47  3.000
 3L9  C18  C19  C14  120.05  3.000
 3L9  C17  C18  O23  122.24  3.000
 3L9  O23  C18  C19  118.35  3.000
 3L9  C17  C18  C19  119.40  3.000
 3L9  H49  O23  C18  112.72  3.000
 3L9  O24  C17  C18  119.11  3.000
 3L9  C18  C17  C16  120.53  3.000
 3L9  O24  C17  C16  120.32  3.000
 3L9  C1A  O24  C17  117.60  3.000
 3L9  H50  C1A  O5A  110.40  3.000
 3L9  H50  C1A  C2A  110.13  3.000
 3L9  O5A  C1A  C2A  111.07  3.000
 3L9  H50  C1A  O24  110.55  3.000
 3L9  C2A  C1A  O24  108.16  3.000
 3L9  O5A  C1A  O24  106.45  3.000
 3L9  H51  C2A  C3A  109.04  3.000
 3L9  H51  C2A  O2A  111.13  3.000
 3L9  C3A  C2A  O2A  112.05  3.000
 3L9  H51  C2A  C1A  108.22  3.000
 3L9  O2A  C2A  C1A  106.41  3.000
 3L9  C3A  C2A  C1A  109.90  3.000
 3L9  H52  O2A  C2A  109.45  3.000
 3L9  H53  C3A  C4A  108.14  3.000
 3L9  H53  C3A  O3A  110.93  3.000
 3L9  C4A  C3A  O3A  112.69  3.000
 3L9  H53  C3A  C2A  108.33  3.000
 3L9  O3A  C3A  C2A  107.58  3.000
 3L9  C4A  C3A  C2A  109.07  3.000
 3L9  H54  O3A  C3A  108.69  3.000
 3L9  C5A  O5A  C1A  112.76  3.000
 3L9  H56  C5A  H55  107.82  3.000
 3L9  H56  C5A  C4A  110.03  3.000
 3L9  H55  C5A  C4A  111.62  3.000
 3L9  H56  C5A  O5A  110.97  3.000
 3L9  H55  C5A  O5A  106.56  3.000
 3L9  C4A  C5A  O5A  109.78  3.000
 3L9  H57  C4A  O4A  111.00  3.000
 3L9  H57  C4A  C5A  109.30  3.000
 3L9  O4A  C4A  C5A  110.79  3.000
 3L9  H57  C4A  C3A  108.71  3.000
 3L9  O4A  C4A  C3A  107.71  3.000
 3L9  C5A  C4A  C3A  109.29  3.000
 3L9  C1B  O4A  C4A  115.81  3.000
 3L9  H58  C1B  C2B  109.61  3.000
 3L9  H58  C1B  O5B  104.89  3.000
 3L9  C2B  C1B  O5B  111.73  3.000
 3L9  H58  C1B  O4A  110.63  3.000
 3L9  C2B  C1B  O4A  107.16  3.000
 3L9  O5B  C1B  O4A  112.83  3.000
 3L9  C5B  O5B  C1B  115.90  3.000
 3L9  H59  C5B  C4B  108.07  3.000
 3L9  H59  C5B  C6B  108.63  3.000
 3L9  C4B  C5B  C6B  112.48  3.000
 3L9  H59  C5B  O5B  109.96  3.000
 3L9  C4B  C5B  O5B  110.86  3.000
 3L9  C6B  C5B  O5B  106.80  3.000
 3L9  H62  C6B  H61  107.06  3.000
 3L9  H62  C6B  H60  108.46  3.000
 3L9  H61  C6B  H60  108.25  3.000
 3L9  H62  C6B  C5B  110.78  3.000
 3L9  H61  C6B  C5B  110.85  3.000
 3L9  H60  C6B  C5B  111.30  3.000
 3L9  H63  C4B  C3B  109.16  3.000
 3L9  H63  C4B  O4B  110.92  3.000
 3L9  C3B  C4B  O4B  108.21  3.000
 3L9  H63  C4B  C5B  108.57  3.000
 3L9  O4B  C4B  C5B  110.41  3.000
 3L9  C3B  C4B  C5B  109.56  3.000
 3L9  H64  O4B  C4B  108.46  3.000
 3L9  H65  C3B  C2B  107.47  3.000
 3L9  H65  C3B  O3B  110.79  3.000
 3L9  C2B  C3B  O3B  112.03  3.000
 3L9  H65  C3B  C4B  107.83  3.000
 3L9  O3B  C3B  C4B  108.69  3.000
 3L9  C2B  C3B  C4B  109.95  3.000
 3L9  H66  O3B  C3B  108.40  3.000
 3L9  H67  C2B  O2B  111.20  3.000
 3L9  H67  C2B  C3B  108.99  3.000
 3L9  O2B  C2B  C3B  108.30  3.000
 3L9  H67  C2B  C1B  108.28  3.000
 3L9  C3B  C2B  C1B  110.06  3.000
 3L9  O2B  C2B  C1B  110.01  3.000
 3L9  H68  O2B  C2B  108.61  3.000
 3L9  C6D  O6D  C9F  118.53  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
 3L9  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 3L9  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 3L9  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 3L9  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 3L9  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 3L9  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 3L9  CONST_07  C5F  C6F  C1F  C2F    0.00   0.0  0
 3L9  CONST_08  C5F  C4F  C3F  C2F    0.00   0.0  0
 3L9  CONST_09  C6F  C1F  C2F  C3F    0.00   0.0  0
 3L9  CONST_10  C6F  C5F  C4F  C3F    0.00   0.0  0
 3L9  CONST_11  C1F  C2F  C3F  C4F    0.00   0.0  0
 3L9  CONST_12  C1F  C6F  C5F  C4F    0.00   0.0  0
 3L9  CONST_13  C17  C16  C15  C14    0.00   0.0  0
 3L9  CONST_14  C17  C18  C19  C14    0.00   0.0  0
 3L9  CONST_15  C18  C17  C16  C15    0.00   0.0  0
 3L9  CONST_16  C18  C19  C14  C15    0.00   0.0  0
 3L9  CONST_17  C19  C14  C15  C16    0.00   0.0  0
 3L9  CONST_18  C19  C18  C17  C16    0.00   0.0  0
 3L9  CONST_19  C16  C15  C14  C11  180.00   0.0  0
 3L9  CONST_20  C18  C19  C14  C11  180.00   0.0  0
 3L9  CONST_21  O29  C6   C1   C2   180.00   0.0  0
 3L9  CONST_22  O30  C2   C3   C4   180.00   0.0  0
 3L9  CONST_23  O29  C6   C5   C4   180.00   0.0  0
 3L9  CONST_24  O4F  C4F  C3F  C2F  180.00   0.0  0
 3L9  CONST_25  C7F  C1F  C2F  C3F  180.00   0.0  0
 3L9  CONST_26  C1F  C2F  C3F  O3F  180.00   0.0  0
 3L9  CONST_27  C5F  C4F  C3F  O3F  180.00   0.0  0
 3L9  CONST_28  C6F  C5F  C4F  O4F  180.00   0.0  0
 3L9  CONST_29  C7F  C1F  C6F  C5F  180.00   0.0  0
 3L9  CONST_30  O30  C2   C3   C9     0.00   0.0  0
 3L9  CONST_31  C6   C1   C2   O30  180.00   0.0  0
 3L9  CONST_32  O25  C16  C15  C14  180.00   0.0  0
 3L9  CONST_33  O23  C18  C19  C14  180.00   0.0  0
 3L9  CONST_34  O24  C17  C16  C15  180.00   0.0  0
 3L9  CONST_35  O23  C18  C17  C16  180.00   0.0  0
 3L9  CONST_36  C18  C17  C16  O25  180.00   0.0  0
 3L9  CONST_37  O24  C17  C18  C19  180.00   0.0  0
 3L9  CONST_38  H44  C5   C6   C1   180.00   0.0  0
 3L9  CONST_39  H1   C1   C2   C3   180.00   0.0  0
 3L9  CONST_40  H6   C6F  C1F  C2F  180.00   0.0  0
 3L9  CONST_41  H5   C5F  C4F  C3F  180.00   0.0  0
 3L9  CONST_42  H2   C2F  C3F  C4F  180.00   0.0  0
 3L9  CONST_43  H46  C15  C14  C11    0.00   0.0  0
 3L9  CONST_44  H48  C19  C14  C11    0.00   0.0  0
 3L9  Var_01    C10  C9   C3   C2   178.74  30.0  1
 3L9  Var_02    C11  C10  C9   C3    -1.00  30.0  1
 3L9  Var_03    C10  C11  O12  C4     1.54  30.0  1
 3L9  Var_04    C15  C14  C11  C10   38.23  30.0  1
 3L9  Var_05    C4A  C5A  O5A  C1A   62.45  30.0  1
 3L9  Var_06    C9   C10  O27  C1C  -51.82  30.0  3
 3L9  Var_07    C8F  C7F  C1F  C2F  175.05  30.0  1
 3L9  Var_08    C9F  C8F  C7F  C1F  175.42   0.0  2
 3L9  Var_09    C5D  C6D  O6D  C9F  -97.33  30.0  2
 3L9  Var_10    O9F  C9F  C8F  C7F   -0.64  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
 3L9  chir_01  C5D  C4D  C6D  O5D  negativ
 3L9  chir_02  C4D  O4D  C5D  C3D  positiv
 3L9  chir_03  C3D  O3D  C2D  C4D  positiv
 3L9  chir_04  C2D  O2D  C1D  C3D  negativ
 3L9  chir_05  C1E  O2D  O5E  C2E  positiv
 3L9  chir_06  C5E  O5E  C6E  C4E  positiv
 3L9  chir_07  C4E  O4E  C5E  C3E  positiv
 3L9  chir_08  C3E  O3E  C2E  C4E  positiv
 3L9  chir_09  C2E  O2E  C3E  C1E  positiv
 3L9  chir_10  C1D  O2C  O5D  C2D  positiv
 3L9  chir_11  C2C  O2C  C1C  C3C  negativ
 3L9  chir_12  C3C  O3C  C2C  C4C  negativ
 3L9  chir_13  C4C  O4C  C5C  C3C  negativ
 3L9  chir_14  C5C  O5C  C4C  C6C  positiv
 3L9  chir_15  C1C  O27  O5C  C2C  positiv
 3L9  chir_16  C1A  O5A  O24  C2A  negativ
 3L9  chir_17  C2A  O2A  C1A  C3A  negativ
 3L9  chir_18  C3A  O3A  C2A  C4A  positiv
 3L9  chir_19  C4A  O4A  C3A  C5A  negativ
 3L9  chir_20  C1B  O5B  O4A  C2B  negativ
 3L9  chir_21  C5B  O5B  C6B  C4B  negativ
 3L9  chir_22  C4B  O4B  C5B  C3B  negativ
 3L9  chir_23  C3B  O3B  C2B  C4B  negativ
 3L9  chir_24  C2B  O2B  C3B  C1B  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
 3L9  plan-1  C2F  0.020
 3L9  plan-1  C3F  0.020
 3L9  plan-1  O3F  0.020
 3L9  plan-1  C4F  0.020
 3L9  plan-1  O4F  0.020
 3L9  plan-1  C5F  0.020
 3L9  plan-1  C6F  0.020
 3L9  plan-1  C1F  0.020
 3L9  plan-1  C7F  0.020
 3L9  plan-1  H5   0.020
 3L9  plan-1  H6   0.020
 3L9  plan-1  H2   0.020
 3L9  plan-2  C1   0.020
 3L9  plan-2  C2   0.020
 3L9  plan-2  C3   0.020
 3L9  plan-2  C4   0.020
 3L9  plan-2  C9   0.020
 3L9  plan-2  O30  0.020
 3L9  plan-2  C6   0.020
 3L9  plan-2  O29  0.020
 3L9  plan-2  C5   0.020
 3L9  plan-2  O12  0.020
 3L9  plan-2  H1   0.020
 3L9  plan-2  H44  0.020
 3L9  plan-3  C3   0.020
 3L9  plan-3  C10  0.020
 3L9  plan-3  C9   0.020
 3L9  plan-3  O13  0.020
 3L9  plan-4  C11  0.020
 3L9  plan-4  C14  0.020
 3L9  plan-4  C15  0.020
 3L9  plan-4  C16  0.020
 3L9  plan-4  O25  0.020
 3L9  plan-4  C19  0.020
 3L9  plan-4  C18  0.020
 3L9  plan-4  O23  0.020
 3L9  plan-4  C17  0.020
 3L9  plan-4  O24  0.020
 3L9  plan-4  H46  0.020
 3L9  plan-4  H48  0.020
 3L9  plan-5  C8F  0.020
 3L9  plan-5  C9F  0.020
 3L9  plan-5  O9F  0.020
 3L9  plan-5  O6D  0.020
 3L9  plan-6  C1F  0.020
 3L9  plan-6  C7F  0.020
 3L9  plan-6  C8F  0.020
 3L9  plan-6  C9F  0.020
 3L9  plan-6  H7   0.020
 3L9  plan-6  H9   0.020

