# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 22:28:07 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: 5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)(c1ccc(OCCCCC(O)=O)c(C)c1)c2ccc(OC[C@H](O)C(C)(C)C)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
 DS3  DS3  '5-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}pentanoic acid'  ligand  79  35  .  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_DS3
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
 DS3  C1    C  CR6   0   0.331   -3.3745  -0.0703  -0.3707
 DS3  O1    O  O     0  -0.445  -10.7634   0.2748   1.4318
 DS3  C2    C  CR6   0   0.015   -2.2166   0.5209  -0.8970
 DS3  O2    O  OH1   0  -0.598  -11.3865   2.3732   1.0123
 DS3  C3    C  CR16  0  -0.322   -1.0501  -0.2263  -0.9247
 DS3  C4    C  CR6   0   0.146   -0.9662  -1.5382  -0.4472
 DS3  C5    C  CR16  0  -0.337   -2.1348  -2.0918   0.0566
 DS3  C6    C  CR16  0  -0.371   -3.3273  -1.3754   0.0994
 DS3  C10   C  CT    0  -0.192    0.3223  -2.3468  -0.5870
 DS3  C11   C  CR6   0   0.148    1.5637  -1.4872  -0.3585
 DS3  C12   C  CH2   0  -0.410    0.3880  -3.5213   0.4211
 DS3  C13   C  CH2   0  -0.409    0.3034  -3.0009  -1.9919
 DS3  C14   C  CH3   0  -0.670    0.2816  -2.0667  -3.1929
 DS3  C20   C  CH3   0  -0.669    0.4076  -3.1589   1.8996
 DS3  C26   C  CR16  0  -0.319    1.5750  -0.4808   0.6130
 DS3  C27   C  CR6   0   0.010    2.7005   0.2649   0.9233
 DS3  C28   C  CR6   0   0.333    3.8906  -0.0037   0.2313
 DS3  C29   C  CR16  0  -0.372    3.9154  -1.0048  -0.7304
 DS3  C30   C  CR16  0  -0.337    2.7630  -1.7332  -1.0116
 DS3  C34   C  CH3   0  -0.716   -2.2504   1.9293  -1.4132
 DS3  C38   C  CH3   0  -0.713    2.6610   1.3314   1.9783
 DS3  O42   O  O2    0  -0.465    4.9528   0.7559   0.5693
 DS3  C43   C  CH2   0  -0.200    6.1886   0.5243  -0.0777
 DS3  C44   C  CH1   0   0.045    7.1980   1.5113   0.4922
 DS3  O47   O  OH1   0  -0.661    6.7952   2.8363   0.2264
 DS3  C48   C  CT    0  -0.129    8.6518   1.2247   0.0476
 DS3  C50   C  CH3   0  -0.671    8.7972   1.2844  -1.4756
 DS3  C54   C  CH3   0  -0.636    9.5698   2.2693   0.6875
 DS3  C58   C  CH3   0  -0.656    9.0882  -0.1572   0.5445
 DS3  O62   O  O2    0  -0.473   -4.4809   0.7026  -0.3611
 DS3  C63   C  CH2   0  -0.165   -5.6884   0.1708   0.1547
 DS3  C64   C  CH2   0  -0.457   -6.7522   1.2452   0.0695
 DS3  C65   C  CH2   0  -0.430   -8.0910   0.7420   0.5951
 DS3  C66   C  CH2   0  -0.579   -9.1546   1.8252   0.5289
 DS3  C67   C  C     0   0.551  -10.4976   1.3841   1.0404
 DS3  HO2   H  HOH1  0   0.478  -12.2404   2.0609   1.3473
 DS3  H3    H  HCR6  0   0.244   -0.1642   0.2426  -1.3363
 DS3  H5    H  HCR6  0   0.246   -2.1503  -3.1057   0.4339
 DS3  H6    H  HCR6  0   0.272   -4.2055  -1.8577   0.5067
 DS3  H12   H  HCH2  0   0.224   -0.4432  -4.2043   0.2234
 DS3  H12A  H  HCH2  0   0.235    1.2889  -4.0962   0.1881
 DS3  H13   H  HCH2  0   0.223    1.1582  -3.6787  -2.0761
 DS3  H13A  H  HCH2  0   0.235   -0.5791  -3.6462  -2.0296
 DS3  H14   H  HCH3  0   0.228   -0.6326  -1.4753  -3.2317
 DS3  H14A  H  HCH3  0   0.222    1.1241  -1.3749  -3.1905
 DS3  H14B  H  HCH3  0   0.232    0.3354  -2.6452  -4.1161
 DS3  H20   H  HCH3  0   0.227    1.3416  -2.6752   2.1842
 DS3  H20A  H  HCH3  0   0.222   -0.4070  -2.4869   2.1731
 DS3  H20B  H  HCH3  0   0.232    0.3087  -4.0593   2.5071
 DS3  H26   H  HCR6  0   0.243    0.6652  -0.2632   1.1598
 DS3  H29   H  HCR6  0   0.270    4.8197  -1.2390  -1.2765
 DS3  H30   H  HCR6  0   0.246    2.8371  -2.5085  -1.7626
 DS3  H34   H  HCH3  0   0.240   -2.5451   2.6373  -0.6364
 DS3  H34A  H  HCH3  0   0.240   -1.2696   2.2299  -1.7789
 DS3  H34B  H  HCH3  0   0.240   -2.9616   2.0449  -2.2330
 DS3  H38   H  HCH3  0   0.239    3.3635   1.1246   2.7877
 DS3  H38A  H  HCH3  0   0.240    2.9235   2.3112   1.5753
 DS3  H38B  H  HCH3  0   0.239    1.6656   1.4063   2.4141
 DS3  H43   H  HCH2  0   0.230    6.5156  -0.5060   0.0920
 DS3  H43A  H  HCH2  0   0.220    6.0820   0.6621  -1.1619
 DS3  H44   H  HCH1  0   0.230    7.1720   1.4164   1.5840
 DS3  HO47  H  HOH1  0   0.441    6.7801   2.9719  -0.7271
 DS3  H50   H  HCH3  0   0.223    8.5157   2.2584  -1.8844
 DS3  H50A  H  HCH3  0   0.239    9.8363   1.1141  -1.7631
 DS3  H50B  H  HCH3  0   0.232    8.1963   0.5237  -1.9778
 DS3  H54   H  HCH3  0   0.222    9.4938   2.2428   1.7772
 DS3  H54A  H  HCH3  0   0.225   10.6104   2.0703   0.4248
 DS3  H54B  H  HCH3  0   0.228    9.3335   3.2809   0.3595
 DS3  H58   H  HCH3  0   0.229    8.5700  -0.9735   0.0398
 DS3  H58A  H  HCH3  0   0.234   10.1558  -0.2965   0.3659
 DS3  H58B  H  HCH3  0   0.229    8.9179  -0.2658   1.6181
 DS3  H63   H  HCH2  0   0.218   -5.9944  -0.7124  -0.4191
 DS3  H63A  H  HCH2  0   0.218   -5.5539  -0.1457   1.1960
 DS3  H64   H  HCH2  0   0.233   -6.4333   2.1193   0.6449
 DS3  H64A  H  HCH2  0   0.233   -6.8602   1.5683  -0.9699
 DS3  H65   H  HCH2  0   0.234   -8.4101  -0.1279   0.0154
 DS3  H65A  H  HCH2  0   0.233   -7.9755   0.4029   1.6277
 DS3  H66   H  HCH2  0   0.277   -8.8425   2.7058   1.0990
 DS3  H66A  H  HCH2  0   0.279   -9.2838   2.1761  -0.5002

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
 DS3  C1   C2    aromatic  1.403  0.020  1.403
 DS3  C1   C6    aromatic  1.388  0.020  1.388
 DS3  C1   O62   single    1.350  0.020  1.350
 DS3  O1   C67   double    1.206  0.020  1.206
 DS3  C2   C3    aromatic  1.386  0.020  1.386
 DS3  C2   C34   single    1.500  0.020  1.500
 DS3  O2   C67   single    1.330  0.020  1.330
 DS3  C3   C4    aromatic  1.399  0.020  1.399
 DS3  C4   C5    aromatic  1.388  0.020  1.388
 DS3  C4   C10   single    1.528  0.020  1.528
 DS3  C5   C6    aromatic  1.392  0.020  1.392
 DS3  C10  C11   single    1.527  0.020  1.527
 DS3  C10  C12   single    1.549  0.020  1.549
 DS3  C10  C13   single    1.550  0.020  1.550
 DS3  C11  C26   aromatic  1.399  0.020  1.399
 DS3  C11  C30   aromatic  1.388  0.020  1.388
 DS3  C12  C20   single    1.522  0.020  1.522
 DS3  C13  C14   single    1.522  0.020  1.522
 DS3  C26  C27   aromatic  1.385  0.020  1.385
 DS3  C27  C28   aromatic  1.403  0.020  1.403
 DS3  C27  C38   single    1.501  0.020  1.501
 DS3  C28  C29   aromatic  1.388  0.020  1.388
 DS3  C28  O42   single    1.349  0.020  1.349
 DS3  C29  C30   aromatic  1.392  0.020  1.392
 DS3  O42  C43   single    1.414  0.020  1.414
 DS3  C43  C44   single    1.522  0.020  1.522
 DS3  C44  O47   single    1.410  0.020  1.410
 DS3  C44  C48   single    1.547  0.020  1.547
 DS3  C48  C50   single    1.531  0.020  1.531
 DS3  C48  C54   single    1.531  0.020  1.531
 DS3  C48  C58   single    1.532  0.020  1.532
 DS3  O62  C63   single    1.417  0.020  1.417
 DS3  C63  C64   single    1.514  0.020  1.514
 DS3  C64  C65   single    1.524  0.020  1.524
 DS3  C65  C66   single    1.520  0.020  1.520
 DS3  C66  C67   single    1.503  0.020  1.503
 DS3  O2   HO2   single    0.850  0.020  0.980
 DS3  C3   H3    single    0.930  0.020  1.080
 DS3  C5   H5    single    0.930  0.020  1.080
 DS3  C6   H6    single    0.930  0.020  1.080
 DS3  C12  H12   single    0.970  0.020  1.090
 DS3  C12  H12A  single    0.970  0.020  1.090
 DS3  C13  H13   single    0.970  0.020  1.090
 DS3  C13  H13A  single    0.970  0.020  1.090
 DS3  C14  H14   single    0.970  0.020  1.090
 DS3  C14  H14A  single    0.970  0.020  1.090
 DS3  C14  H14B  single    0.970  0.020  1.090
 DS3  C20  H20   single    0.970  0.020  1.090
 DS3  C20  H20A  single    0.970  0.020  1.090
 DS3  C20  H20B  single    0.970  0.020  1.090
 DS3  C26  H26   single    0.930  0.020  1.080
 DS3  C29  H29   single    0.930  0.020  1.080
 DS3  C30  H30   single    0.930  0.020  1.080
 DS3  C34  H34   single    0.970  0.020  1.090
 DS3  C34  H34A  single    0.970  0.020  1.090
 DS3  C34  H34B  single    0.970  0.020  1.090
 DS3  C38  H38   single    0.970  0.020  1.090
 DS3  C38  H38A  single    0.970  0.020  1.090
 DS3  C38  H38B  single    0.970  0.020  1.090
 DS3  C43  H43   single    0.970  0.020  1.090
 DS3  C43  H43A  single    0.970  0.020  1.090
 DS3  C44  H44   single    0.970  0.020  1.090
 DS3  O47  HO47  single    0.850  0.020  0.980
 DS3  C50  H50   single    0.970  0.020  1.090
 DS3  C50  H50A  single    0.970  0.020  1.090
 DS3  C50  H50B  single    0.970  0.020  1.090
 DS3  C54  H54   single    0.970  0.020  1.090
 DS3  C54  H54A  single    0.970  0.020  1.090
 DS3  C54  H54B  single    0.970  0.020  1.090
 DS3  C58  H58   single    0.970  0.020  1.090
 DS3  C58  H58A  single    0.970  0.020  1.090
 DS3  C58  H58B  single    0.970  0.020  1.090
 DS3  C63  H63   single    0.970  0.020  1.090
 DS3  C63  H63A  single    0.970  0.020  1.090
 DS3  C64  H64   single    0.970  0.020  1.090
 DS3  C64  H64A  single    0.970  0.020  1.090
 DS3  C65  H65   single    0.970  0.020  1.090
 DS3  C65  H65A  single    0.970  0.020  1.090
 DS3  C66  H66   single    0.970  0.020  1.090
 DS3  C66  H66A  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
 DS3  O62   C1   C6    124.33  3.000
 DS3  O62   C1   C2    115.98  3.000
 DS3  C6    C1   C2    119.69  3.000
 DS3  C34   C2   C3    121.22  3.000
 DS3  C34   C2   C1    120.41  3.000
 DS3  C3    C2   C1    118.38  3.000
 DS3  HO2   O2   C67   110.00  3.000
 DS3  H3    C3   C4    119.11  3.000
 DS3  H3    C3   C2    117.55  3.000
 DS3  C4    C3   C2    123.33  3.000
 DS3  C10   C4   C5    122.16  3.000
 DS3  C10   C4   C3    121.05  3.000
 DS3  C5    C4   C3    116.59  3.000
 DS3  H5    C5   C6    117.35  3.000
 DS3  H5    C5   C4    120.83  3.000
 DS3  C6    C5   C4    121.82  3.000
 DS3  H6    C6   C5    118.54  3.000
 DS3  H6    C6   C1    121.28  3.000
 DS3  C5    C6   C1    120.18  3.000
 DS3  C13   C10  C12   105.69  3.000
 DS3  C13   C10  C11   112.53  3.000
 DS3  C12   C10  C11   107.15  3.000
 DS3  C13   C10  C4    107.22  3.000
 DS3  C12   C10  C4    112.18  3.000
 DS3  C11   C10  C4    111.96  3.000
 DS3  C30   C11  C26   116.59  3.000
 DS3  C30   C11  C10   122.16  3.000
 DS3  C26   C11  C10   121.02  3.000
 DS3  H12A  C12  H12   105.02  3.000
 DS3  H12A  C12  C20   108.74  3.000
 DS3  H12   C12  C20   109.50  3.000
 DS3  H12A  C12  C10   107.15  3.000
 DS3  H12   C12  C10   108.88  3.000
 DS3  C20   C12  C10   116.88  3.000
 DS3  H13A  C13  H13   105.20  3.000
 DS3  H13A  C13  C14   108.87  3.000
 DS3  H13   C13  C14   109.32  3.000
 DS3  H13A  C13  C10   106.86  3.000
 DS3  H13   C13  C10   108.76  3.000
 DS3  C14   C13  C10   117.16  3.000
 DS3  H14B  C14  H14A  107.47  3.000
 DS3  H14B  C14  H14   107.40  3.000
 DS3  H14A  C14  H14   107.70  3.000
 DS3  H14B  C14  C13   109.98  3.000
 DS3  H14A  C14  C13   112.13  3.000
 DS3  H14   C14  C13   111.93  3.000
 DS3  H20B  C20  H20A  107.53  3.000
 DS3  H20B  C20  H20   107.38  3.000
 DS3  H20A  C20  H20   107.53  3.000
 DS3  H20B  C20  C12   110.08  3.000
 DS3  H20A  C20  C12   112.36  3.000
 DS3  H20   C20  C12   111.74  3.000
 DS3  H26   C26  C27   117.45  3.000
 DS3  H26   C26  C11   119.22  3.000
 DS3  C27   C26  C11   123.32  3.000
 DS3  C38   C27  C28   120.34  3.000
 DS3  C38   C27  C26   121.24  3.000
 DS3  C28   C27  C26   118.41  3.000
 DS3  O42   C28  C29   124.44  3.000
 DS3  O42   C28  C27   115.90  3.000
 DS3  C29   C28  C27   119.67  3.000
 DS3  H29   C29  C30   118.46  3.000
 DS3  H29   C29  C28   121.38  3.000
 DS3  C30   C29  C28   120.16  3.000
 DS3  H30   C30  C29   117.29  3.000
 DS3  H30   C30  C11   120.87  3.000
 DS3  C29   C30  C11   121.84  3.000
 DS3  H34B  C34  H34A  107.78  3.000
 DS3  H34B  C34  H34   106.85  3.000
 DS3  H34A  C34  H34   107.64  3.000
 DS3  H34B  C34  C2    111.87  3.000
 DS3  H34A  C34  C2    110.76  3.000
 DS3  H34   C34  C2    111.72  3.000
 DS3  H38B  C38  H38A  107.80  3.000
 DS3  H38B  C38  H38   107.72  3.000
 DS3  H38A  C38  H38   106.80  3.000
 DS3  H38B  C38  C27   110.75  3.000
 DS3  H38A  C38  C27   111.84  3.000
 DS3  H38   C38  C27   111.70  3.000
 DS3  C43   O42  C28   118.77  3.000
 DS3  H43A  C43  H43   107.47  3.000
 DS3  H43A  C43  C44   110.64  3.000
 DS3  H43   C43  C44   110.75  3.000
 DS3  H43A  C43  O42   110.27  3.000
 DS3  H43   C43  O42   110.15  3.000
 DS3  C44   C43  O42   107.58  3.000
 DS3  H44   C44  C48   107.00  3.000
 DS3  H44   C44  O47   105.20  3.000
 DS3  C48   C44  O47   112.85  3.000
 DS3  H44   C44  C43   107.52  3.000
 DS3  C48   C44  C43   113.30  3.000
 DS3  O47   C44  C43   110.44  3.000
 DS3  HO47  O47  C44   108.86  3.000
 DS3  C58   C48  C54   108.01  3.000
 DS3  C58   C48  C50   109.31  3.000
 DS3  C54   C48  C50   109.41  3.000
 DS3  C58   C48  C44   109.97  3.000
 DS3  C54   C48  C44   108.49  3.000
 DS3  C50   C48  C44   111.58  3.000
 DS3  H50B  C50  H50A  107.10  3.000
 DS3  H50B  C50  H50   107.89  3.000
 DS3  H50A  C50  H50   106.60  3.000
 DS3  H50B  C50  C48   112.22  3.000
 DS3  H50A  C50  C48   110.26  3.000
 DS3  H50   C50  C48   112.47  3.000
 DS3  H54B  C54  H54A  107.68  3.000
 DS3  H54B  C54  H54   107.92  3.000
 DS3  H54A  C54  H54   107.57  3.000
 DS3  H54B  C54  C48   112.19  3.000
 DS3  H54A  C54  C48   110.29  3.000
 DS3  H54   C54  C48   111.01  3.000
 DS3  H58B  C58  H58A  107.50  3.000
 DS3  H58B  C58  H58   107.84  3.000
 DS3  H58A  C58  H58   107.07  3.000
 DS3  H58B  C58  C48   111.34  3.000
 DS3  H58A  C58  C48   109.92  3.000
 DS3  H58   C58  C48   112.94  3.000
 DS3  C63   O62  C1    119.10  3.000
 DS3  H63A  C63  H63   107.37  3.000
 DS3  H63A  C63  C64   110.14  3.000
 DS3  H63   C63  C64   110.24  3.000
 DS3  H63A  C63  O62   110.46  3.000
 DS3  H63   C63  O62   110.46  3.000
 DS3  C64   C63  O62   108.18  3.000
 DS3  H64A  C64  H64   107.01  3.000
 DS3  H64A  C64  C65   109.79  3.000
 DS3  H64   C64  C65   109.79  3.000
 DS3  H64A  C64  C63   109.42  3.000
 DS3  H64   C64  C63   109.42  3.000
 DS3  C65   C64  C63   111.32  3.000
 DS3  H65A  C65  H65   106.55  3.000
 DS3  H65A  C65  C66   109.65  3.000
 DS3  H65   C65  C66   109.87  3.000
 DS3  H65A  C65  C64   109.60  3.000
 DS3  H65   C65  C64   109.66  3.000
 DS3  C66   C65  C64   111.38  3.000
 DS3  H66A  C66  H66   105.39  3.000
 DS3  H66A  C66  C67   107.96  3.000
 DS3  H66   C66  C67   108.28  3.000
 DS3  H66A  C66  C65   110.61  3.000
 DS3  H66   C66  C65   110.56  3.000
 DS3  C67   C66  C65   113.66  3.000
 DS3  C66   C67  O2    111.82  3.000
 DS3  C66   C67  O1    125.26  3.000
 DS3  O2    C67  O1    122.93  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
 DS3  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 DS3  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 DS3  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 DS3  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 DS3  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 DS3  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 DS3  CONST_07  C28  C27  C26  C11     0.00   0.0  0
 DS3  CONST_08  C28  C29  C30  C11     0.00   0.0  0
 DS3  CONST_09  C29  C30  C11  C26     0.00   0.0  0
 DS3  CONST_10  C29  C28  C27  C26     0.00   0.0  0
 DS3  CONST_11  C30  C11  C26  C27     0.00   0.0  0
 DS3  CONST_12  C30  C29  C28  C27     0.00   0.0  0
 DS3  CONST_13  C10  C4   C3   C2    180.00   0.0  0
 DS3  CONST_14  O62  C1   C2   C3    180.00   0.0  0
 DS3  CONST_15  C34  C2   C3   C4    180.00   0.0  0
 DS3  CONST_16  O62  C1   C6   C5    180.00   0.0  0
 DS3  CONST_17  C34  C2   C1   C6    180.00   0.0  0
 DS3  CONST_18  C10  C4   C5   C6    180.00   0.0  0
 DS3  CONST_19  C27  C26  C11  C10   180.00   0.0  0
 DS3  CONST_20  C29  C30  C11  C10   180.00   0.0  0
 DS3  CONST_21  C38  C27  C26  C11   180.00   0.0  0
 DS3  CONST_22  O42  C28  C27  C26   180.00   0.0  0
 DS3  CONST_23  C38  C27  C28  C29   180.00   0.0  0
 DS3  CONST_24  O42  C28  C29  C30   180.00   0.0  0
 DS3  CONST_25  H3   C3   C2   C1    180.00   0.0  0
 DS3  CONST_26  H5   C5   C6   C1    180.00   0.0  0
 DS3  CONST_27  H6   C6   C1   C2    180.00   0.0  0
 DS3  CONST_28  H29  C29  C30  C11   180.00   0.0  0
 DS3  CONST_29  H30  C30  C11  C26   180.00   0.0  0
 DS3  CONST_30  H26  C26  C27  C28   180.00   0.0  0
 DS3  CONST_31  HO2  O2   C67  O1      0.00   0.0  0
 DS3  Var_01    C11  C10  C4   C3     38.59  30.0  2
 DS3  Var_02    C26  C11  C10  C4     37.52  30.0  2
 DS3  Var_03    H34  C34  C2   C1     59.73  30.0  2
 DS3  Var_04    H38  C38  C27  C26   119.83  30.0  2
 DS3  Var_05    C64  C63  O62  C1    179.01  30.0  3
 DS3  Var_06    C20  C12  C10  C4    -63.02  30.0  3
 DS3  Var_07    C14  C13  C10  C4     61.92  30.0  3
 DS3  Var_08    C44  C43  O42  C28  -179.96  30.0  3
 DS3  Var_09    C65  C66  C67  O1     -2.46  30.0  2
 DS3  Var_10    C65  C64  C63  O62   179.40  30.0  3
 DS3  Var_11    C66  C65  C64  C63   179.18  30.0  3
 DS3  Var_12    C67  C66  C65  C64  -179.81  30.0  3
 DS3  Var_13    H20  C20  C12  C10   -68.94  30.0  3
 DS3  Var_14    H14  C14  C13  C10   -64.37  30.0  3
 DS3  Var_15    H50  C50  C48  C44    59.19  30.0  3
 DS3  Var_16    H54  C54  C48  C44    58.61  30.0  3
 DS3  Var_17    H58  C58  C48  C44    69.15  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
 DS3  chir_01  C44  C43  O47  C48  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
 DS3  plan-1  C1   0.020
 DS3  plan-1  C2   0.020
 DS3  plan-1  C3   0.020
 DS3  plan-1  C4   0.020
 DS3  plan-1  C5   0.020
 DS3  plan-1  C6   0.020
 DS3  plan-1  C10  0.020
 DS3  plan-1  C34  0.020
 DS3  plan-1  O62  0.020
 DS3  plan-1  H3   0.020
 DS3  plan-1  H5   0.020
 DS3  plan-1  H6   0.020
 DS3  plan-2  C10  0.020
 DS3  plan-2  C11  0.020
 DS3  plan-2  C26  0.020
 DS3  plan-2  C27  0.020
 DS3  plan-2  C28  0.020
 DS3  plan-2  C29  0.020
 DS3  plan-2  C30  0.020
 DS3  plan-2  C38  0.020
 DS3  plan-2  O42  0.020
 DS3  plan-2  H26  0.020
 DS3  plan-2  H29  0.020
 DS3  plan-2  H30  0.020
 DS3  plan-3  O1   0.020
 DS3  plan-3  O2   0.020
 DS3  plan-3  C66  0.020
 DS3  plan-3  C67  0.020
 DS3  plan-3  HO2  0.020

