# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 19:34:59 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: (4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)(c1ccc(CC[C@H](O)C(C)(C)C)c(C)c1)c2ccc(OC[C@@H](O)CCC(O)=O)c(C)c2
#
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
 DS6  DS6  '(4S)-4-hydroxy-5-[4-(3-{4-[(3S)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl}pentan-3-yl)-2-methylphenoxy]pentanoic acid'  ligand  81  36  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DS6
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
 DS6  C1    C  CR6    0   0.332   3.2754   1.3127   0.2645
 DS6  O1    O  OH1    0  -0.663   6.6092  -0.3668   1.8850
 DS6  C2    C  CR16   0  -0.373   2.4086   0.5707  -0.5286
 DS6  O2    O  O      0  -0.608   8.5935  -3.7414  -1.2574
 DS6  C3    C  CR16   0  -0.294   1.1110   1.0171  -0.7490
 DS6  C4    C  CR6    0   0.147   0.6334   2.1954  -0.1886
 DS6  C5    C  CR16   0  -0.359   1.5340   2.9281   0.5875
 DS6  C6    C  CR6    0   0.014   2.8370   2.5174   0.8305
 DS6  C7    C  CH2    0  -0.506  -4.8584  -1.4310  -1.0511
 DS6  C8    C  CH3    0  -0.668  -8.9009  -0.6908   0.8775
 DS6  C9    C  CH3    0  -0.750  -2.6261  -1.7305   0.9060
 DS6  C10   C  CT     0  -0.200  -0.7613   2.7287  -0.5085
 DS6  C11   C  C      0   0.161  -1.7723   1.6041  -0.7249
 DS6  C12   C  CH2    0  -0.408  -1.3230   3.6307   0.6213
 DS6  C13   C  CH2    0  -0.410  -0.6236   3.6498  -1.7461
 DS6  C14   C  CH3    0  -0.669  -0.0732   3.0154  -3.0143
 DS6  C15   C  CH3    0  -0.654  -7.5125  -2.1104   2.4032
 DS6  C16   C  C      0   0.413   9.2637  -3.0466  -0.4685
 DS6  C17   C  CH2    0  -0.582   8.5778  -1.8348   0.1877
 DS6  C18   C  CH3    0  -0.636  -9.1785  -3.1680   0.9033
 DS6  C20   C  CH3    0  -0.670  -1.4874   3.0053   1.9981
 DS6  C26   C  C1     0  -0.337  -1.7629   0.4667   0.0837
 DS6  C27   C  C      0   0.074  -2.7217  -0.5373  -0.0039
 DS6  C28   C  C      0   0.076  -3.7547  -0.4156  -0.9436
 DS6  C29   C  C1     0  -0.297  -3.7699   0.7114  -1.7555
 DS6  C30   C  C1     0  -0.340  -2.8049   1.7045  -1.6522
 DS6  C34   C  CH3    0  -0.714   3.7609   3.3342   1.6852
 DS6  C43   C  CH2    0  -0.473  -5.9882  -1.1387  -0.0579
 DS6  C44   C  CH1    0   0.087  -7.0842  -2.2006  -0.0735
 DS6  O47   O  OH1    0  -0.672  -7.6507  -2.3147  -1.3662
 DS6  C48   C  CT     0  -0.110  -8.1655  -2.0254   1.0206
 DS6  O62   O  O2     0  -0.467   4.5475   0.9599   0.5397
 DS6  C63   C  CH2    0  -0.177   5.0454  -0.2627   0.0356
 DS6  C64   C  CH1    0  -0.000   6.4916  -0.4110   0.4787
 DS6  C67   C  CH2    0  -0.451   7.0995  -1.6720  -0.1257
 DS6  O71   O  OC    -1  -0.633  10.4590  -3.2301  -0.1553
 DS6  HO1   H  HOH1   0   0.441   6.2495  -1.1864   2.2423
 DS6  H2    H  HCR6   0   0.271   2.7204  -0.3572  -0.9891
 DS6  H3    H  HCR6   0   0.251   0.4666   0.4162  -1.3772
 DS6  H5    H  HCR6   0   0.236   1.2281   3.8678   1.0321
 DS6  H7    H  HCH2   0   0.243  -5.2575  -1.4282  -2.0672
 DS6  H7A   H  HCH2   0   0.234  -4.4744  -2.4393  -0.8733
 DS6  H8    H  HCH3   0   0.230  -8.2298   0.1637   0.9795
 DS6  H8A   H  HCH3   0   0.219  -9.4076  -0.6053  -0.0872
 DS6  H8B   H  HCH3   0   0.232  -9.6705  -0.5944   1.6463
 DS6  H9    H  HCH3   0   0.240  -3.4837  -1.8037   1.5777
 DS6  H9A   H  HCH3   0   0.244  -2.5844  -2.6662   0.3455
 DS6  H9B   H  HCH3   0   0.250  -1.7318  -1.6784   1.5256
 DS6  H12   H  HCH2   0   0.226  -0.6905   4.5187   0.7036
 DS6  H12A  H  HCH2   0   0.235  -2.2936   4.0018   0.2792
 DS6  H13   H  HCH2   0   0.224  -1.5925   4.1128  -1.9552
 DS6  H13A  H  HCH2   0   0.236   0.0299   4.4776  -1.4549
 DS6  H14   H  HCH3   0   0.221  -0.6523   2.1462  -3.3281
 DS6  H14A  H  HCH3   0   0.231  -0.0947   3.7357  -3.8330
 DS6  H14B  H  HCH3   0   0.228   0.9601   2.6938  -2.8882
 DS6  H15   H  HCH3   0   0.229  -8.2741  -2.1027   3.1851
 DS6  H15A  H  HCH3   0   0.223  -6.9395  -3.0350   2.5107
 DS6  H15B  H  HCH3   0   0.226  -6.8359  -1.2781   2.6015
 DS6  H17   H  HCH2   0   0.222   8.7322  -1.8980   1.2688
 DS6  H17A  H  HCH2   0   0.221   9.1168  -0.9322  -0.1251
 DS6  H18   H  HCH3   0   0.225  -9.7194  -3.1406  -0.0426
 DS6  H18A  H  HCH3   0   0.217  -8.6880  -4.1417   0.9787
 DS6  H18B  H  HCH3   0   0.221  -9.9133  -3.1048   1.7081
 DS6  H20   H  HCH3   0   0.228  -2.2461   2.2239   2.0056
 DS6  H20A  H  HCH3   0   0.222  -0.5576   2.5679   2.3631
 DS6  H20B  H  HCH3   0   0.232  -1.7948   3.7671   2.7158
 DS6  H26   H  H      0   0.243  -0.9775   0.3469   0.8200
 DS6  H29   H  H      0   0.237  -4.5562   0.8207  -2.4946
 DS6  H30   H  H      0   0.241  -2.8775   2.5577  -2.3128
 DS6  H34   H  HCH3   0   0.239   4.6757   3.6037   1.1548
 DS6  H34A  H  HCH3   0   0.239   3.2766   4.2566   2.0020
 DS6  H34B  H  HCH3   0   0.241   4.0651   2.7931   2.5831
 DS6  H43   H  HCH2   0   0.238  -5.5676  -1.0620   0.9467
 DS6  H43A  H  HCH2   0   0.231  -6.4079  -0.1522  -0.2818
 DS6  H44   H  HCH1   0   0.214  -6.6110  -3.1733   0.1134
 DS6  HO47  H  HOH1   0   0.439  -7.9572  -1.4449  -1.6429
 DS6  H63   H  HCH2   0   0.216   4.4469  -1.1062   0.4066
 DS6  H63A  H  HCH2   0   0.221   4.9959  -0.2807  -1.0593
 DS6  H64   H  HCH1   0   0.222   7.0495   0.4576   0.1104
 DS6  H67   H  HCH2   0   0.221   6.9578  -1.6410  -1.2084
 DS6  H67A  H  HCH2   0   0.214   6.5401  -2.5471   0.2256

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
 DS6  C1   C2    aromatic  1.390  0.020  1.390
 DS6  C1   C6    aromatic  1.401  0.020  1.401
 DS6  C1   O62   single    1.348  0.020  1.348
 DS6  O1   C64   single    1.412  0.020  1.412
 DS6  C2   C3    aromatic  1.390  0.020  1.390
 DS6  O2   C16   deloc     1.247  0.020  1.247
 DS6  C3   C4    aromatic  1.389  0.020  1.389
 DS6  C4   C5    aromatic  1.397  0.020  1.397
 DS6  C4   C10   single    1.527  0.020  1.527
 DS6  C5   C6    aromatic  1.388  0.020  1.388
 DS6  C6   C34   single    1.500  0.020  1.500
 DS6  C7   C28   single    1.504  0.020  1.504
 DS6  C7   C43   single    1.532  0.020  1.532
 DS6  C8   C48   single    1.531  0.020  1.531
 DS6  C9   C27   single    1.504  0.020  1.504
 DS6  C10  C11   single    1.528  0.020  1.528
 DS6  C10  C12   single    1.551  0.020  1.551
 DS6  C10  C13   single    1.549  0.020  1.549
 DS6  C11  C26   aromatic  1.396  0.020  1.396
 DS6  C11  C30   aromatic  1.391  0.020  1.391
 DS6  C12  C20   single    1.521  0.020  1.521
 DS6  C13  C14   single    1.521  0.020  1.521
 DS6  C15  C48   single    1.531  0.020  1.531
 DS6  C16  C17   single    1.539  0.020  1.539
 DS6  C16  O71   deloc     1.249  0.020  1.249
 DS6  C17  C67   single    1.520  0.020  1.520
 DS6  C18  C48   single    1.532  0.020  1.532
 DS6  C26  C27   aromatic  1.391  0.020  1.391
 DS6  C27  C28   aromatic  1.402  0.020  1.402
 DS6  C28  C29   aromatic  1.389  0.020  1.389
 DS6  C29  C30   aromatic  1.389  0.020  1.389
 DS6  C43  C44   single    1.526  0.020  1.526
 DS6  C44  O47   single    1.416  0.020  1.416
 DS6  C44  C48   single    1.548  0.020  1.548
 DS6  O62  C63   single    1.413  0.020  1.413
 DS6  C63  C64   single    1.520  0.020  1.520
 DS6  C64  C67   single    1.525  0.020  1.525
 DS6  O1   HO1   single    0.850  0.020  0.980
 DS6  C2   H2    single    0.930  0.020  1.080
 DS6  C3   H3    single    0.930  0.020  1.080
 DS6  C5   H5    single    0.930  0.020  1.080
 DS6  C7   H7    single    0.970  0.020  1.090
 DS6  C7   H7A   single    0.970  0.020  1.090
 DS6  C8   H8    single    0.970  0.020  1.090
 DS6  C8   H8A   single    0.970  0.020  1.090
 DS6  C8   H8B   single    0.970  0.020  1.090
 DS6  C9   H9    single    0.970  0.020  1.090
 DS6  C9   H9A   single    0.970  0.020  1.090
 DS6  C9   H9B   single    0.970  0.020  1.090
 DS6  C12  H12   single    0.970  0.020  1.090
 DS6  C12  H12A  single    0.970  0.020  1.090
 DS6  C13  H13   single    0.970  0.020  1.090
 DS6  C13  H13A  single    0.970  0.020  1.090
 DS6  C14  H14   single    0.970  0.020  1.090
 DS6  C14  H14A  single    0.970  0.020  1.090
 DS6  C14  H14B  single    0.970  0.020  1.090
 DS6  C15  H15   single    0.970  0.020  1.090
 DS6  C15  H15A  single    0.970  0.020  1.090
 DS6  C15  H15B  single    0.970  0.020  1.090
 DS6  C17  H17   single    0.970  0.020  1.090
 DS6  C17  H17A  single    0.970  0.020  1.090
 DS6  C18  H18   single    0.970  0.020  1.090
 DS6  C18  H18A  single    0.970  0.020  1.090
 DS6  C18  H18B  single    0.970  0.020  1.090
 DS6  C20  H20   single    0.970  0.020  1.090
 DS6  C20  H20A  single    0.970  0.020  1.090
 DS6  C20  H20B  single    0.970  0.020  1.090
 DS6  C26  H26   single    0.930  0.020  1.080
 DS6  C29  H29   single    0.930  0.020  1.080
 DS6  C30  H30   single    0.930  0.020  1.080
 DS6  C34  H34   single    0.970  0.020  1.090
 DS6  C34  H34A  single    0.970  0.020  1.090
 DS6  C34  H34B  single    0.970  0.020  1.090
 DS6  C43  H43   single    0.970  0.020  1.090
 DS6  C43  H43A  single    0.970  0.020  1.090
 DS6  C44  H44   single    0.970  0.020  1.090
 DS6  O47  HO47  single    0.850  0.020  0.980
 DS6  C63  H63   single    0.970  0.020  1.090
 DS6  C63  H63A  single    0.970  0.020  1.090
 DS6  C64  H64   single    0.970  0.020  1.090
 DS6  C67  H67   single    0.970  0.020  1.090
 DS6  C67  H67A  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
 DS6  O62   C1   C6    115.95  3.000
 DS6  O62   C1   C2    124.42  3.000
 DS6  C6    C1   C2    119.63  3.000
 DS6  HO1   O1   C64   108.15  3.000
 DS6  H2    C2   C3    118.50  3.000
 DS6  H2    C2   C1    121.41  3.000
 DS6  C3    C2   C1    120.09  3.000
 DS6  H3    C3   C4    120.03  3.000
 DS6  H3    C3   C2    118.01  3.000
 DS6  C4    C3   C2    121.96  3.000
 DS6  C10   C4   C5    121.48  3.000
 DS6  C10   C4   C3    121.71  3.000
 DS6  C5    C4   C3    116.58  3.000
 DS6  H5    C5   C6    116.74  3.000
 DS6  H5    C5   C4    120.06  3.000
 DS6  C6    C5   C4    123.21  3.000
 DS6  C34   C6   C5    121.12  3.000
 DS6  C34   C6   C1    120.36  3.000
 DS6  C5    C6   C1    118.52  3.000
 DS6  H7A   C7   H7    106.38  3.000
 DS6  H7A   C7   C43   109.23  3.000
 DS6  H7    C7   C43   109.46  3.000
 DS6  H7A   C7   C28   110.69  3.000
 DS6  H7    C7   C28   109.47  3.000
 DS6  C43   C7   C28   111.47  3.000
 DS6  H8B   C8   H8A   106.72  3.000
 DS6  H8B   C8   H8    107.37  3.000
 DS6  H8A   C8   H8    107.83  3.000
 DS6  H8B   C8   C48   110.47  3.000
 DS6  H8A   C8   C48   111.93  3.000
 DS6  H8    C8   C48   112.25  3.000
 DS6  H9B   C9   H9A   107.56  3.000
 DS6  H9B   C9   H9    107.35  3.000
 DS6  H9A   C9   H9    106.77  3.000
 DS6  H9B   C9   C27   111.01  3.000
 DS6  H9A   C9   C27   111.83  3.000
 DS6  H9    C9   C27   112.06  3.000
 DS6  C13   C10  C12   105.57  3.000
 DS6  C13   C10  C11   112.55  3.000
 DS6  C12   C10  C11   106.96  3.000
 DS6  C13   C10  C4    107.09  3.000
 DS6  C12   C10  C4    112.41  3.000
 DS6  C11   C10  C4    112.15  3.000
 DS6  C30   C11  C26   116.74  3.000
 DS6  C30   C11  C10   122.17  3.000
 DS6  C26   C11  C10   120.89  3.000
 DS6  H12A  C12  H12   105.14  3.000
 DS6  H12A  C12  C20   109.06  3.000
 DS6  H12   C12  C20   109.17  3.000
 DS6  H12A  C12  C10   106.91  3.000
 DS6  H12   C12  C10   108.52  3.000
 DS6  C20   C12  C10   117.35  3.000
 DS6  H13A  C13  H13   105.05  3.000
 DS6  H13A  C13  C14   108.74  3.000
 DS6  H13   C13  C14   109.73  3.000
 DS6  H13A  C13  C10   106.88  3.000
 DS6  H13   C13  C10   109.00  3.000
 DS6  C14   C13  C10   116.77  3.000
 DS6  H14B  C14  H14A  107.49  3.000
 DS6  H14B  C14  H14   107.55  3.000
 DS6  H14A  C14  H14   107.46  3.000
 DS6  H14B  C14  C13   111.70  3.000
 DS6  H14A  C14  C13   110.08  3.000
 DS6  H14   C14  C13   112.34  3.000
 DS6  H15B  C15  H15A  107.60  3.000
 DS6  H15B  C15  H15   107.29  3.000
 DS6  H15A  C15  H15   107.53  3.000
 DS6  H15B  C15  C48   112.72  3.000
 DS6  H15A  C15  C48   111.06  3.000
 DS6  H15   C15  C48   110.41  3.000
 DS6  O71   C16  C17   115.79  3.000
 DS6  O71   C16  O2    126.24  3.000
 DS6  C17   C16  O2    117.97  3.000
 DS6  H17A  C17  H17   105.07  3.000
 DS6  H17A  C17  C67   109.33  3.000
 DS6  H17   C17  C67   110.33  3.000
 DS6  H17A  C17  C16   107.89  3.000
 DS6  H17   C17  C16   108.24  3.000
 DS6  C67   C17  C16   115.45  3.000
 DS6  H18B  C18  H18A  107.63  3.000
 DS6  H18B  C18  H18   107.72  3.000
 DS6  H18A  C18  H18   107.76  3.000
 DS6  H18B  C18  C48   110.22  3.000
 DS6  H18A  C18  C48   111.25  3.000
 DS6  H18   C18  C48   112.09  3.000
 DS6  H20B  C20  H20A  107.47  3.000
 DS6  H20B  C20  H20   107.47  3.000
 DS6  H20A  C20  H20   107.69  3.000
 DS6  H20B  C20  C12   109.81  3.000
 DS6  H20A  C20  C12   112.07  3.000
 DS6  H20   C20  C12   112.12  3.000
 DS6  H26   C26  C27   117.56  3.000
 DS6  H26   C26  C11   119.27  3.000
 DS6  C27   C26  C11   123.17  3.000
 DS6  C28   C27  C26   119.17  3.000
 DS6  C28   C27  C9    121.43  3.000
 DS6  C26   C27  C9    119.40  3.000
 DS6  C29   C28  C27   118.06  3.000
 DS6  C29   C28  C7    119.87  3.000
 DS6  C27   C28  C7    122.02  3.000
 DS6  H29   C29  C30   118.85  3.000
 DS6  H29   C29  C28   119.21  3.000
 DS6  C30   C29  C28   121.94  3.000
 DS6  H30   C30  C29   118.17  3.000
 DS6  H30   C30  C11   120.92  3.000
 DS6  C29   C30  C11   120.91  3.000
 DS6  H34B  C34  H34A  107.73  3.000
 DS6  H34B  C34  H34   106.78  3.000
 DS6  H34A  C34  H34   107.77  3.000
 DS6  H34B  C34  C6    111.73  3.000
 DS6  H34A  C34  C6    110.67  3.000
 DS6  H34   C34  C6    111.95  3.000
 DS6  H43A  C43  H43   105.81  3.000
 DS6  H43A  C43  C44   110.45  3.000
 DS6  H43   C43  C44   109.57  3.000
 DS6  H43A  C43  C7    108.77  3.000
 DS6  H43   C43  C7    109.02  3.000
 DS6  C44   C43  C7    112.96  3.000
 DS6  H44   C44  C48   106.32  3.000
 DS6  H44   C44  O47   104.86  3.000
 DS6  C48   C44  O47   112.01  3.000
 DS6  H44   C44  C43   107.77  3.000
 DS6  C48   C44  C43   114.56  3.000
 DS6  O47   C44  C43   110.65  3.000
 DS6  HO47  O47  C44   108.48  3.000
 DS6  C44   C48  C18   108.87  3.000
 DS6  C44   C48  C15   109.51  3.000
 DS6  C18   C48  C15   108.05  3.000
 DS6  C44   C48  C8    111.61  3.000
 DS6  C18   C48  C8    109.00  3.000
 DS6  C15   C48  C8    109.74  3.000
 DS6  C63   O62  C1    119.08  3.000
 DS6  H63A  C63  H63   107.45  3.000
 DS6  H63A  C63  C64   109.43  3.000
 DS6  H63   C63  C64   110.18  3.000
 DS6  H63A  C63  O62   110.77  3.000
 DS6  H63   C63  O62   110.60  3.000
 DS6  C64   C63  O62   108.41  3.000
 DS6  H64   C64  C67   108.61  3.000
 DS6  H64   C64  C63   108.00  3.000
 DS6  C67   C64  C63   110.16  3.000
 DS6  H64   C64  O1    105.51  3.000
 DS6  C67   C64  O1    112.80  3.000
 DS6  C63   C64  O1    111.51  3.000
 DS6  H67A  C67  H67   105.90  3.000
 DS6  H67A  C67  C64   109.24  3.000
 DS6  H67   C67  C64   108.52  3.000
 DS6  H67A  C67  C17   110.16  3.000
 DS6  H67   C67  C17   109.49  3.000
 DS6  C64   C67  C17   113.24  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
 DS6  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 DS6  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 DS6  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 DS6  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 DS6  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 DS6  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 DS6  CONST_07  C28  C27  C26  C11     0.00   0.0  0
 DS6  CONST_08  C28  C29  C30  C11     0.00   0.0  0
 DS6  CONST_09  C29  C30  C11  C26     0.00   0.0  0
 DS6  CONST_10  C29  C28  C27  C26     0.00   0.0  0
 DS6  CONST_11  C30  C11  C26  C27     0.00   0.0  0
 DS6  CONST_12  C30  C29  C28  C27     0.00   0.0  0
 DS6  CONST_13  C34  C6   C1   C2    180.00   0.0  0
 DS6  CONST_14  C10  C4   C3   C2    180.00   0.0  0
 DS6  CONST_15  O62  C1   C2   C3    180.00   0.0  0
 DS6  CONST_16  C34  C6   C5   C4    180.00   0.0  0
 DS6  CONST_17  O62  C1   C6   C5    180.00   0.0  0
 DS6  CONST_18  C10  C4   C5   C6    180.00   0.0  0
 DS6  CONST_19  C26  C27  C28  C7    180.00   0.0  0
 DS6  CONST_20  C30  C29  C28  C7    180.00   0.0  0
 DS6  CONST_21  C11  C26  C27  C9    180.00   0.0  0
 DS6  CONST_22  C29  C28  C27  C9    180.00   0.0  0
 DS6  CONST_23  C27  C26  C11  C10   180.00   0.0  0
 DS6  CONST_24  C29  C30  C11  C10   180.00   0.0  0
 DS6  CONST_25  H3   C3   C2   C1    180.00   0.0  0
 DS6  CONST_26  H5   C5   C6   C1    180.00   0.0  0
 DS6  CONST_27  H2   C2   C3   C4    180.00   0.0  0
 DS6  CONST_28  H29  C29  C30  C11   180.00   0.0  0
 DS6  CONST_29  H30  C30  C11  C26   180.00   0.0  0
 DS6  CONST_30  H26  C26  C27  C28   180.00   0.0  0
 DS6  Var_01    C11  C10  C4   C3     34.15  30.0  2
 DS6  Var_02    C26  C11  C10  C4     40.35  30.0  2
 DS6  Var_03    C43  C7   C28  C27    85.00  30.0  2
 DS6  Var_04    H34  C34  C6   C1     57.06  30.0  2
 DS6  Var_05    H9   C9   C27  C26   117.01  30.0  2
 DS6  Var_06    C64  C63  O62  C1    179.59  30.0  3
 DS6  Var_07    C20  C12  C10  C4    -60.08  30.0  3
 DS6  Var_08    C14  C13  C10  C4     59.45  30.0  3
 DS6  Var_09    C44  C43  C7   C28  -176.21  30.0  3
 DS6  Var_10    C67  C17  C16  O2      4.32  30.0  3
 DS6  Var_11    C64  C67  C17  C16  -176.45  30.0  3
 DS6  Var_12    H15  C15  C48  C8     63.60  30.0  3
 DS6  Var_13    H18  C18  C48  C8     58.03  30.0  3
 DS6  Var_14    H20  C20  C12  C10   -66.14  30.0  3
 DS6  Var_15    H14  C14  C13  C10    55.94  30.0  3
 DS6  Var_16    H8   C8   C48  C15    60.35  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
 DS6  chir_01  C44  C43  O47  C48  positiv
 DS6  chir_02  C64  O1   C63  C67  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
 DS6  plan-1  C1   0.020
 DS6  plan-1  C2   0.020
 DS6  plan-1  C3   0.020
 DS6  plan-1  C4   0.020
 DS6  plan-1  C5   0.020
 DS6  plan-1  C6   0.020
 DS6  plan-1  C10  0.020
 DS6  plan-1  C34  0.020
 DS6  plan-1  O62  0.020
 DS6  plan-1  H2   0.020
 DS6  plan-1  H3   0.020
 DS6  plan-1  H5   0.020
 DS6  plan-2  C7   0.020
 DS6  plan-2  C9   0.020
 DS6  plan-2  C10  0.020
 DS6  plan-2  C11  0.020
 DS6  plan-2  C26  0.020
 DS6  plan-2  C27  0.020
 DS6  plan-2  C28  0.020
 DS6  plan-2  C29  0.020
 DS6  plan-2  C30  0.020
 DS6  plan-2  H26  0.020
 DS6  plan-2  H29  0.020
 DS6  plan-2  H30  0.020
 DS6  plan-3  O2   0.020
 DS6  plan-3  C16  0.020
 DS6  plan-3  C17  0.020
 DS6  plan-3  O71  0.020

