# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 21:33:06 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: (4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[(1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]([C@H]1O[C@@](CC)(C[C@@H]1C)[C@H]2CC[C@@](CC)(O2)[C@H](C)O)C(=O)N3[C@H](C)[C@@H](OC3=O)c4ccccc4
#
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
 ILD  ILD  (4R,5S)-3-[(2R)-2-{(2S,2'R,4S,5S,5'R)-2,5'-diethyl-5'-[(1S)-1-hydroxyethyl]-4-methyloctahydro-2,2'-bifuran-5-yl}butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one  ligand  79  36  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ILD
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
 ILD  C1    C  CR6   0   0.065   -6.3156  -0.6585  -0.5753
 ILD  C2    C  CR16  0  -0.293   -6.8549  -0.9594  -1.8221
 ILD  C3    C  CR16  0  -0.241   -8.2262  -0.9102  -2.0277
 ILD  C4    C  CR16  0  -0.260   -9.0730  -0.5721  -0.9808
 ILD  C5    C  CR16  0  -0.240   -8.5398  -0.2829   0.2682
 ILD  C6    C  CR16  0  -0.293   -7.1672  -0.3221   0.4724
 ILD  C7    C  CH3   0  -0.664   -4.9076   1.9118  -0.4191
 ILD  C8    C  CR15  0  -0.122   -4.1084   0.6555  -0.7161
 ILD  C9    C  CR15  0  -0.011   -4.8261  -0.6726  -0.4271
 ILD  O10   O  O     0  -0.459   -4.4431  -0.9647   0.9215
 ILD  C11   C  CR5   0   0.731   -3.2977  -0.3591   1.2270
 ILD  N12   N  NR5   0  -0.598   -2.9684   0.5076   0.1948
 ILD  C13   C  C     0   0.596   -1.8110   1.2447  -0.0026
 ILD  C14   C  CH1   0  -0.430   -0.6169   1.0846   0.9107
 ILD  C15   C  CH1   0   0.137    0.5749   0.5923   0.0762
 ILD  C16   C  CH1   0  -0.286    0.4445  -0.8382  -0.4579
 ILD  C17   C  CH2   0  -0.488    1.9083  -1.2703  -0.5391
 ILD  C18   C  CT    0   0.240    2.6243  -0.4508   0.5496
 ILD  C19   C  CH1   0   0.068    3.8465   0.2662  -0.0337
 ILD  C20   C  CH2   0  -0.466    4.5773   1.2702   0.8433
 ILD  C21   C  CH2   0  -0.510    5.9234   1.3474   0.1280
 ILD  C22   C  CT    0   0.267    6.1123  -0.0674  -0.4681
 ILD  C23   C  CH1   0   0.045    6.4731   0.0228  -1.9623
 ILD  C24   C  CH3   0  -0.707    6.6037  -1.3233  -2.6585
 ILD  O25   O  O     0  -0.431   -2.7186  -0.5723   2.2542
 ILD  O26   O  O     0  -0.430   -1.7735   2.0118  -0.9403
 ILD  C27   C  CH2   0  -0.415   -0.3487   2.4396   1.5835
 ILD  C28   C  CH3   0  -0.675   -1.4983   2.9022   2.4703
 ILD  O29   O  O2    0  -0.518    1.7015   0.5686   0.9263
 ILD  C30   C  CH3   0  -0.669   -0.2858  -0.9932  -1.7831
 ILD  C31   C  CH2   0  -0.449    2.9633  -1.2791   1.7893
 ILD  C32   C  CH3   0  -0.675    1.7649  -1.9518   2.4443
 ILD  O33   O  O2    0  -0.519    4.8303  -0.6881  -0.3759
 ILD  C34   C  CH2   0  -0.447    7.1166  -0.9230   0.3066
 ILD  C35   C  CH3   0  -0.681    6.9254  -0.9516   1.8173
 ILD  O36   O  OH1   0  -0.673    7.6726   0.7674  -2.0535
 ILD  H2    H  HCR6  0   0.259   -6.2005  -1.2361  -2.6404
 ILD  H3    H  HCR6  0   0.261   -8.6316  -1.1464  -3.0027
 ILD  H4    H  HCR6  0   0.260  -10.1437  -0.5399  -1.1354
 ILD  H5    H  HCR6  0   0.260   -9.1944  -0.0253   1.0906
 ILD  H6    H  HCR6  0   0.259   -6.7729  -0.0894   1.4531
 ILD  H7    H  HCH3  0   0.236   -5.3003   1.9167   0.5980
 ILD  H7A   H  HCH3  0   0.262   -4.2827   2.7936  -0.5476
 ILD  H7B   H  HCH3  0   0.253   -5.7477   1.9954  -1.1068
 ILD  H9    H  HCR5  0   0.295   -4.4031  -1.4530  -1.0679
 ILD  H14   H  HCH1  0   0.284   -0.8021   0.3422   1.6835
 ILD  H15   H  HCH1  0   0.207    0.7426   1.2908  -0.7582
 ILD  H16   H  HCH1  0   0.241   -0.0667  -1.4413   0.3016
 ILD  H17   H  HCH2  0   0.252    2.0305  -2.3457  -0.4046
 ILD  H17A  H  HCH2  0   0.244    2.3069  -1.0288  -1.5290
 ILD  H19   H  HCH1  0   0.203    3.5053   0.7957  -0.9406
 ILD  H20   H  HCH2  0   0.244    4.0667   2.2313   0.8896
 ILD  H20A  H  HCH2  0   0.233    4.6934   0.9042   1.8654
 ILD  H21   H  HCH2  0   0.246    5.8747   2.0947  -0.6666
 ILD  H21A  H  HCH2  0   0.245    6.7425   1.6364   0.7866
 ILD  H23   H  HCH1  0   0.200    5.6523   0.5747  -2.4476
 ILD  H24   H  HCH3  0   0.228    7.4594  -1.8895  -2.2889
 ILD  H24A  H  HCH3  0   0.233    5.7075  -1.9283  -2.5257
 ILD  H24B  H  HCH3  0   0.233    6.7428  -1.1798  -3.7325
 ILD  H27   H  HCH2  0   0.246    0.5524   2.3453   2.1890
 ILD  H27A  H  HCH2  0   0.225   -0.1393   3.1905   0.8177
 ILD  H28   H  HCH3  0   0.239   -1.2563   3.8519   2.9475
 ILD  H28A  H  HCH3  0   0.219   -2.4240   3.0525   1.9109
 ILD  H28B  H  HCH3  0   0.227   -1.7036   2.1782   3.2594
 ILD  H30   H  HCH3  0   0.226    0.1438  -0.3454  -2.5491
 ILD  H30A  H  HCH3  0   0.240   -0.2055  -2.0215  -2.1378
 ILD  H30B  H  HCH3  0   0.227   -1.3500  -0.7697  -1.7114
 ILD  H31   H  HCH2  0   0.229    3.6991  -2.0363   1.5111
 ILD  H31A  H  HCH2  0   0.224    3.4539  -0.6393   2.5285
 ILD  H32   H  HCH3  0   0.224    1.2838  -2.6723   1.7806
 ILD  H32A  H  HCH3  0   0.234    2.0788  -2.4958   3.3357
 ILD  H32B  H  HCH3  0   0.223    1.0136  -1.2239   2.7523
 ILD  H34   H  HCH2  0   0.227    7.0660  -1.9489  -0.0685
 ILD  H34A  H  HCH2  0   0.224    8.1242  -0.5667   0.0797
 ILD  H35   H  HCH3  0   0.221    7.0622   0.0313   2.2702
 ILD  H35A  H  HCH3  0   0.230    5.9383  -1.3158   2.0994
 ILD  H35B  H  HCH3  0   0.232    7.6590  -1.6181   2.2723
 ILD  HO36  H  HOH1  0   0.451    7.9232   0.8221  -2.9806
 ILD  H8    H  HCR5  0   0.297   -3.7604   0.6646  -1.7479

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
 ILD  C1   C2    aromatic  1.391  0.020  1.391
 ILD  C1   C6    aromatic  1.391  0.020  1.391
 ILD  C1   C9    single    1.497  0.020  1.497
 ILD  C2   C3    aromatic  1.387  0.020  1.387
 ILD  C3   C4    aromatic  1.388  0.020  1.388
 ILD  C4   C5    aromatic  1.389  0.020  1.389
 ILD  C5   C6    aromatic  1.388  0.020  1.388
 ILD  C7   C8    single    1.518  0.020  1.518
 ILD  C8   C9    single    1.537  0.020  1.537
 ILD  C8   N12   single    1.467  0.020  1.467
 ILD  C9   O10   single    1.432  0.020  1.432
 ILD  O10  C11   single    1.331  0.020  1.331
 ILD  C11  N12   single    1.387  0.020  1.387
 ILD  C11  O25   double    1.198  0.020  1.198
 ILD  N12  C13   single    1.386  0.020  1.386
 ILD  C13  C14   single    1.512  0.020  1.512
 ILD  C13  O26   double    1.212  0.020  1.212
 ILD  C14  C15   single    1.536  0.020  1.536
 ILD  C14  C27   single    1.536  0.020  1.536
 ILD  C15  C16   single    1.533  0.020  1.533
 ILD  C15  O29   single    1.412  0.020  1.412
 ILD  C16  C17   single    1.528  0.020  1.528
 ILD  C16  C30   single    1.521  0.020  1.521
 ILD  C17  C18   single    1.539  0.020  1.539
 ILD  C18  C19   single    1.532  0.020  1.532
 ILD  C18  O29   single    1.426  0.020  1.426
 ILD  C18  C31   single    1.529  0.020  1.529
 ILD  C19  C20   single    1.520  0.020  1.520
 ILD  C19  O33   single    1.413  0.020  1.413
 ILD  C20  C21   single    1.526  0.020  1.526
 ILD  C21  C22   single    1.547  0.020  1.547
 ILD  C22  C23   single    1.540  0.020  1.540
 ILD  C22  O33   single    1.427  0.020  1.427
 ILD  C22  C34   single    1.530  0.020  1.530
 ILD  C23  C24   single    1.521  0.020  1.521
 ILD  C23  O36   single    1.415  0.020  1.415
 ILD  C27  C28   single    1.524  0.020  1.524
 ILD  C31  C32   single    1.522  0.020  1.522
 ILD  C34  C35   single    1.523  0.020  1.523
 ILD  C2   H2    single    0.930  0.020  1.080
 ILD  C3   H3    single    0.930  0.020  1.080
 ILD  C4   H4    single    0.930  0.020  1.080
 ILD  C5   H5    single    0.930  0.020  1.080
 ILD  C6   H6    single    0.930  0.020  1.080
 ILD  C7   H7    single    0.970  0.020  1.090
 ILD  C7   H7A   single    0.970  0.020  1.090
 ILD  C7   H7B   single    0.970  0.020  1.090
 ILD  C8   H8    single    0.970  0.020  1.090
 ILD  C9   H9    single    0.970  0.020  1.090
 ILD  C14  H14   single    0.970  0.020  1.090
 ILD  C15  H15   single    0.970  0.020  1.090
 ILD  C16  H16   single    0.970  0.020  1.090
 ILD  C17  H17   single    0.970  0.020  1.090
 ILD  C17  H17A  single    0.970  0.020  1.090
 ILD  C19  H19   single    0.970  0.020  1.090
 ILD  C20  H20   single    0.970  0.020  1.090
 ILD  C20  H20A  single    0.970  0.020  1.090
 ILD  C21  H21   single    0.970  0.020  1.090
 ILD  C21  H21A  single    0.970  0.020  1.090
 ILD  C23  H23   single    0.970  0.020  1.090
 ILD  C24  H24   single    0.970  0.020  1.090
 ILD  C24  H24A  single    0.970  0.020  1.090
 ILD  C24  H24B  single    0.970  0.020  1.090
 ILD  C27  H27   single    0.970  0.020  1.090
 ILD  C27  H27A  single    0.970  0.020  1.090
 ILD  C28  H28   single    0.970  0.020  1.090
 ILD  C28  H28A  single    0.970  0.020  1.090
 ILD  C28  H28B  single    0.970  0.020  1.090
 ILD  C30  H30   single    0.970  0.020  1.090
 ILD  C30  H30A  single    0.970  0.020  1.090
 ILD  C30  H30B  single    0.970  0.020  1.090
 ILD  C31  H31   single    0.970  0.020  1.090
 ILD  C31  H31A  single    0.970  0.020  1.090
 ILD  C32  H32   single    0.970  0.020  1.090
 ILD  C32  H32A  single    0.970  0.020  1.090
 ILD  C32  H32B  single    0.970  0.020  1.090
 ILD  C34  H34   single    0.970  0.020  1.090
 ILD  C34  H34A  single    0.970  0.020  1.090
 ILD  C35  H35   single    0.970  0.020  1.090
 ILD  C35  H35A  single    0.970  0.020  1.090
 ILD  C35  H35B  single    0.970  0.020  1.090
 ILD  O36  HO36  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
 ILD  C9    C1   C6    122.47  3.000
 ILD  C9    C1   C2    118.18  3.000
 ILD  C6    C1   C2    119.33  3.000
 ILD  H2    C2   C3    119.60  3.000
 ILD  H2    C2   C1    119.86  3.000
 ILD  C3    C2   C1    120.54  3.000
 ILD  H3    C3   C4    120.27  3.000
 ILD  H3    C3   C2    119.74  3.000
 ILD  C4    C3   C2    119.98  3.000
 ILD  H4    C4   C5    120.15  3.000
 ILD  H4    C4   C3    120.19  3.000
 ILD  C5    C4   C3    119.65  3.000
 ILD  H5    C5   C6    119.54  3.000
 ILD  H5    C5   C4    120.05  3.000
 ILD  C6    C5   C4    120.41  3.000
 ILD  H6    C6   C5    119.17  3.000
 ILD  H6    C6   C1    120.75  3.000
 ILD  C5    C6   C1    120.08  3.000
 ILD  H7B   C7   H7A   107.84  3.000
 ILD  H7B   C7   H7    108.12  3.000
 ILD  H7A   C7   H7    108.26  3.000
 ILD  H7B   C7   C8    110.25  3.000
 ILD  H7A   C7   C8    110.18  3.000
 ILD  H7    C7   C8    112.07  3.000
 ILD  H8    C8   N12   109.93  3.000
 ILD  H8    C8   C9    109.55  3.000
 ILD  N12   C8   C9     99.15  3.000
 ILD  H8    C8   C7    110.28  3.000
 ILD  N12   C8   C7    111.78  3.000
 ILD  C9    C8   C7    115.62  3.000
 ILD  H9    C9   O10   107.61  3.000
 ILD  H9    C9   C8    109.00  3.000
 ILD  O10   C9   C8    103.20  3.000
 ILD  H9    C9   C1    109.47  3.000
 ILD  O10   C9   C1    111.17  3.000
 ILD  C8    C9   C1    115.97  3.000
 ILD  C11   O10  C9    110.70  3.000
 ILD  O25   C11  N12   129.36  3.000
 ILD  O25   C11  O10   122.11  3.000
 ILD  N12   C11  O10   108.52  3.000
 ILD  C13   N12  C11   129.51  3.000
 ILD  C13   N12  C8    120.45  3.000
 ILD  C11   N12  C8    109.91  3.000
 ILD  O26   C13  C14   120.66  3.000
 ILD  O26   C13  N12   118.19  3.000
 ILD  C14   C13  N12   121.13  3.000
 ILD  H14   C14  C27   108.70  3.000
 ILD  H14   C14  C15   107.42  3.000
 ILD  C27   C14  C15   112.65  3.000
 ILD  H14   C14  C13   111.54  3.000
 ILD  C27   C14  C13   108.00  3.000
 ILD  C15   C14  C13   108.57  3.000
 ILD  H15   C15  O29   110.21  3.000
 ILD  H15   C15  C16   109.94  3.000
 ILD  O29   C15  C16   105.19  3.000
 ILD  H15   C15  C14   109.07  3.000
 ILD  O29   C15  C14   107.31  3.000
 ILD  C16   C15  C14   114.99  3.000
 ILD  H16   C16  C30   108.89  3.000
 ILD  H16   C16  C17   109.14  3.000
 ILD  C30   C16  C17   112.63  3.000
 ILD  H16   C16  C15   108.16  3.000
 ILD  C30   C16  C15   116.08  3.000
 ILD  C17   C16  C15   101.59  3.000
 ILD  H17A  C17  H17   106.76  3.000
 ILD  H17A  C17  C18   110.67  3.000
 ILD  H17   C17  C18   112.68  3.000
 ILD  H17A  C17  C16   109.55  3.000
 ILD  H17   C17  C16   112.30  3.000
 ILD  C18   C17  C16   104.92  3.000
 ILD  C31   C18  O29   108.46  3.000
 ILD  C31   C18  C19   112.66  3.000
 ILD  O29   C18  C19   106.39  3.000
 ILD  C31   C18  C17   112.84  3.000
 ILD  O29   C18  C17   105.45  3.000
 ILD  C19   C18  C17   110.54  3.000
 ILD  H19   C19  O33   109.89  3.000
 ILD  H19   C19  C20   107.80  3.000
 ILD  O33   C19  C20   104.54  3.000
 ILD  H19   C19  C18   106.90  3.000
 ILD  O33   C19  C18   109.36  3.000
 ILD  C20   C19  C18   118.22  3.000
 ILD  H20A  C20  H20   107.81  3.000
 ILD  H20A  C20  C21   111.22  3.000
 ILD  H20   C20  C21   112.88  3.000
 ILD  H20A  C20  C19   111.70  3.000
 ILD  H20   C20  C19   112.45  3.000
 ILD  C21   C20  C19   100.78  3.000
 ILD  H21A  C21  H21   106.97  3.000
 ILD  H21A  C21  C22   112.55  3.000
 ILD  H21   C21  C22   110.55  3.000
 ILD  H21A  C21  C20   113.14  3.000
 ILD  H21   C21  C20   109.65  3.000
 ILD  C22   C21  C20   104.01  3.000
 ILD  C34   C22  O33   108.28  3.000
 ILD  C34   C22  C23   111.73  3.000
 ILD  O33   C22  C23   107.38  3.000
 ILD  C34   C22  C21   113.36  3.000
 ILD  O33   C22  C21   105.26  3.000
 ILD  C23   C22  C21   110.43  3.000
 ILD  H23   C23  O36   109.85  3.000
 ILD  H23   C23  C24   107.80  3.000
 ILD  O36   C23  C24   111.31  3.000
 ILD  H23   C23  C22   106.39  3.000
 ILD  O36   C23  C22   106.98  3.000
 ILD  C24   C23  C22   114.36  3.000
 ILD  H24B  C24  H24A  107.30  3.000
 ILD  H24B  C24  H24   107.55  3.000
 ILD  H24A  C24  H24   108.41  3.000
 ILD  H24B  C24  C23   110.17  3.000
 ILD  H24A  C24  C23   111.41  3.000
 ILD  H24   C24  C23   111.82  3.000
 ILD  H27A  C27  H27   106.88  3.000
 ILD  H27A  C27  C28   110.10  3.000
 ILD  H27   C27  C28   109.07  3.000
 ILD  H27A  C27  C14   109.43  3.000
 ILD  H27   C27  C14   108.14  3.000
 ILD  C28   C27  C14   113.01  3.000
 ILD  H28B  C28  H28A  107.61  3.000
 ILD  H28B  C28  H28   107.66  3.000
 ILD  H28A  C28  H28   107.01  3.000
 ILD  H28B  C28  C27   111.20  3.000
 ILD  H28A  C28  C27   112.53  3.000
 ILD  H28   C28  C27   110.60  3.000
 ILD  C18   O29  C15   111.69  3.000
 ILD  H30B  C30  H30A  106.66  3.000
 ILD  H30B  C30  H30   107.99  3.000
 ILD  H30A  C30  H30   107.60  3.000
 ILD  H30B  C30  C16   113.00  3.000
 ILD  H30A  C30  C16   110.12  3.000
 ILD  H30   C30  C16   111.22  3.000
 ILD  H31A  C31  H31   105.99  3.000
 ILD  H31A  C31  C32   108.71  3.000
 ILD  H31   C31  C32   109.49  3.000
 ILD  H31A  C31  C18   109.31  3.000
 ILD  H31   C31  C18   108.57  3.000
 ILD  C32   C31  C18   114.44  3.000
 ILD  H32B  C32  H32A  107.48  3.000
 ILD  H32B  C32  H32   107.98  3.000
 ILD  H32A  C32  H32   107.14  3.000
 ILD  H32B  C32  C31   111.65  3.000
 ILD  H32A  C32  C31   110.21  3.000
 ILD  H32   C32  C31   112.16  3.000
 ILD  C22   O33  C19   110.32  3.000
 ILD  H34A  C34  H34   106.10  3.000
 ILD  H34A  C34  C35   109.14  3.000
 ILD  H34   C34  C35   108.47  3.000
 ILD  H34A  C34  C22   108.53  3.000
 ILD  H34   C34  C22   108.70  3.000
 ILD  C35   C34  C22   115.49  3.000
 ILD  H35B  C35  H35A  107.29  3.000
 ILD  H35B  C35  H35   107.04  3.000
 ILD  H35A  C35  H35   107.90  3.000
 ILD  H35B  C35  C34   109.93  3.000
 ILD  H35A  C35  C34   112.14  3.000
 ILD  H35   C35  C34   112.28  3.000
 ILD  HO36  O36  C23   108.23  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
 ILD  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 ILD  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 ILD  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 ILD  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 ILD  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 ILD  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 ILD  CONST_07  C9   C1   C2   C3   180.00   0.0  0
 ILD  CONST_08  C9   C1   C6   C5   180.00   0.0  0
 ILD  CONST_09  H3   C3   C2   C1   180.00   0.0  0
 ILD  CONST_10  H5   C5   C6   C1   180.00   0.0  0
 ILD  CONST_11  H6   C6   C1   C2   180.00   0.0  0
 ILD  CONST_12  H4   C4   C3   C2   180.00   0.0  0
 ILD  CONST_13  H2   C2   C3   C4   180.00   0.0  0
 ILD  CONST_14  C14  C13  N12  C8   180.00   0.0  0
 ILD  CONST_15  O26  C13  N12  C8     0.00   0.0  0
 ILD  CONST_16  C14  C13  N12  C11    0.00   0.0  0
 ILD  CONST_17  O26  C13  N12  C11  180.00   0.0  0
 ILD  Var_01    O10  C11  N12  C8    11.50  30.0  1
 ILD  Var_02    N12  C11  O10  C9     8.69  30.0  1
 ILD  Var_03    C22  C21  C20  C19  -31.48  30.0  1
 ILD  Var_04    H32  C32  C31  C18   62.51  30.0  3
 ILD  Var_05    H35  C35  C34  C22  -63.36  30.0  3
 ILD  Var_06    H28  C28  C27  C14  178.49  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
 ILD  chir_01  C8   C7   C9   N12  positiv
 ILD  chir_02  C9   O10  C8   C1   positiv
 ILD  chir_03  C14  C13  C15  C27  negativ
 ILD  chir_04  C15  O29  C14  C16  positiv
 ILD  chir_05  C16  C15  C17  C30  positiv
 ILD  chir_06  C18  O29  C19  C17  positiv
 ILD  chir_07  C19  O33  C20  C18  positiv
 ILD  chir_08  C22  O33  C23  C21  negativ
 ILD  chir_09  C23  O36  C22  C24  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
 ILD  plan-1  C8   0.020
 ILD  plan-1  C11  0.020
 ILD  plan-1  N12  0.020
 ILD  plan-1  C13  0.020
 ILD  plan-1  C14  0.020
 ILD  plan-1  O26  0.020
 ILD  plan-2  O10  0.020
 ILD  plan-2  C11  0.020
 ILD  plan-2  N12  0.020
 ILD  plan-2  O25  0.020
 ILD  plan-3  C1   0.020
 ILD  plan-3  C2   0.020
 ILD  plan-3  C3   0.020
 ILD  plan-3  C4   0.020
 ILD  plan-3  C5   0.020
 ILD  plan-3  C6   0.020
 ILD  plan-3  C9   0.020
 ILD  plan-3  H2   0.020
 ILD  plan-3  H3   0.020
 ILD  plan-3  H4   0.020
 ILD  plan-3  H5   0.020
 ILD  plan-3  H6   0.020

