# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 21:54:48 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: (2S,3S,5S)-5-[(N-formyl-L-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(O)=O)OC(=O)[C@H](CC(C)C)NC=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
 DH9  DH9  '(2S,3S,5S)-5-[(N-formyl-L-leucyl)oxy]-2-hexyl-3-hydroxyhexadecanoic acid'  ligand  90  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_DH9
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
 DH9  C22   C  CH3    0  -0.662   10.9849  -4.1157   0.5116
 DH9  C21   C  CH2    0  -0.420    9.8185  -3.3818   1.1591
 DH9  C20   C  CH2    0  -0.406    8.6176  -3.2486   0.2308
 DH9  C19   C  CH2    0  -0.412    7.4428  -2.5101   0.8602
 DH9  C18   C  CH2    0  -0.416    6.2458  -2.3882  -0.0748
 DH9  C17   C  CH2    0  -0.406    5.0796  -1.6332   0.5529
 DH9  C2'   C  CH1    0  -0.381    3.8061  -1.6190  -0.3004
 DH9  C1'   C  C      0   0.441    4.0744  -0.9566  -1.6640
 DH9  O1'   O  O      0  -0.614    4.1049   0.3058  -1.6687
 DH9  O2'   O  OC    -1  -0.591    4.2604  -1.6804  -2.6542
 DH9  C3'   C  CH1    0   0.042    2.6496  -0.9211   0.4389
 DH9  O3'   O  OH1    0  -0.695    2.9206   0.4425   0.6476
 DH9  C4'   C  CH2    0  -0.444    1.3247  -1.1606  -0.2903
 DH9  C5'   C  CH1    0   0.021    0.1076  -0.5273   0.3656
 DH9  O4'   O  O2     0  -0.464    0.1099   0.8813   0.0619
 DH9  C23   C  C      0   0.645    0.2172   1.7901   1.0115
 DH9  O5'   O  O      0  -0.449    0.2318   1.5690   2.1939
 DH9  C24   C  CH1    0  -0.245    0.2284   3.1885   0.3967
 DH9  C26   C  CH2    0  -0.411    1.3017   3.3427  -0.6910
 DH9  C27   C  CH1    0  -0.234    1.4169   4.7519  -1.2710
 DH9  C28   C  CH3    0  -0.649    2.4949   4.7629  -2.3513
 DH9  C29   C  CH3    0  -0.664    0.0951   5.2639  -1.8332
 DH9  N1'   N  NH1    0  -0.590    0.2737   4.1971   1.4251
 DH9  C25   C  C1     0   0.254    1.3233   4.4485   2.2179
 DH9  O6'   O  O      0  -0.481    2.4229   3.9336   2.1385
 DH9  C6'   C  CH2    0  -0.430   -1.1959  -1.1067  -0.1625
 DH9  C7'   C  CH2    0  -0.425   -2.4547  -0.5191   0.4628
 DH9  C8'   C  CH2    0  -0.412   -3.7220  -1.1636  -0.0852
 DH9  C9'   C  CH2    0  -0.413   -5.0020  -0.5929   0.5109
 DH9  C10   C  CH2    0  -0.412   -6.2601  -1.2191  -0.0770
 DH9  C11   C  CH2    0  -0.413   -7.5513  -0.6522   0.4986
 DH9  C12   C  CH2    0  -0.412   -8.8003  -1.2742  -0.1132
 DH9  C13   C  CH2    0  -0.412  -10.0988  -0.7092   0.4476
 DH9  C14   C  CH2    0  -0.406  -11.3420  -1.3306  -0.1761
 DH9  C15   C  CH2    0  -0.419  -12.6442  -0.7666   0.3781
 DH9  C16   C  CH3    0  -0.663  -13.8792  -1.3935  -0.2537
 DH9  H221  H  HCH3   0   0.225   11.8395  -4.1899   1.1850
 DH9  H222  H  HCH3   0   0.215   10.7015  -5.1300   0.2243
 DH9  H223  H  HCH3   0   0.215   11.3180  -3.6003  -0.3911
 DH9  H211  H  HCH2   0   0.210    9.5145  -3.9053   2.0710
 DH9  H212  H  HCH2   0   0.210   10.1432  -2.3858   1.4762
 DH9  H201  H  HCH2   0   0.205    8.9226  -2.7288  -0.6845
 DH9  H202  H  HCH2   0   0.205    8.2914  -4.2464  -0.0835
 DH9  H191  H  HCH2   0   0.205    7.1390  -3.0263   1.7777
 DH9  H192  H  HCH2   0   0.205    7.7674  -1.5101   1.1694
 DH9  H181  H  HCH2   0   0.212    6.5617  -1.8899  -0.9961
 DH9  H182  H  HCH2   0   0.203    5.9147  -3.3896  -0.3710
 DH9  H171  H  HCH2   0   0.209    4.8394  -2.0955   1.5176
 DH9  H172  H  HCH2   0   0.209    5.3889  -0.6087   0.7777
 DH9  H2'   H  HCH1   0   0.206    3.5122  -2.6604  -0.4721
 DH9  H3'   H  HCH1   0   0.197    2.5563  -1.3851   1.4310
 DH9  HO3'  H  HOH1   0   0.441    3.3386   0.7197  -0.2011
 DH9  H4'1  H  HCH2   0   0.230    1.3851  -0.8233  -1.3307
 DH9  H4'2  H  HCH2   0   0.225    1.1576  -2.2414  -0.3263
 DH9  H5'   H  HCH1   0   0.233    0.1532  -0.6640   1.4496
 DH9  H24   H  HCH1   0   0.296   -0.7482   3.3027  -0.0831
 DH9  H261  H  HCH2   0   0.249    2.2701   3.0317  -0.3002
 DH9  H262  H  HCH2   0   0.231    1.0562   2.6486  -1.4982
 DH9  H27   H  HCH1   0   0.221    1.7355   5.4317  -0.4742
 DH9  H281  H  HCH3   0   0.213    2.2088   4.1276  -3.1931
 DH9  H282  H  HCH3   0   0.225    2.6582   5.7700  -2.7380
 DH9  H283  H  HCH3   0   0.224    3.4487   4.3954  -1.9691
 DH9  H291  H  HCH3   0   0.225   -0.6778   5.3557  -1.0686
 DH9  H292  H  HCH3   0   0.230    0.2184   6.2523  -2.2794
 DH9  H293  H  HCH3   0   0.215   -0.2842   4.5968  -2.6117
 DH9  HN1'  H  HNH1   0   0.408   -0.5874   4.6652   1.6549
 DH9  H25   H  H      0   0.201    1.0834   5.2159   2.9707
 DH9  H6'1  H  HCH2   0   0.222   -1.2320  -0.9875  -1.2511
 DH9  H6'2  H  HCH2   0   0.228   -1.1720  -2.1845   0.0233
 DH9  H7'1  H  HCH2   0   0.213   -2.4176  -0.6459   1.5502
 DH9  H7'2  H  HCH2   0   0.216   -2.4991   0.5590   0.2810
 DH9  H8'1  H  HCH2   0   0.209   -3.7456  -1.0391  -1.1737
 DH9  H8'2  H  HCH2   0   0.210   -3.6881  -2.2442   0.0924
 DH9  H9'1  H  HCH2   0   0.208   -4.9951  -0.7354   1.5971
 DH9  H9'2  H  HCH2   0   0.207   -5.0265   0.4906   0.3491
 DH9  H101  H  HCH2   0   0.206   -6.2575  -1.0785  -1.1638
 DH9  H102  H  HCH2   0   0.207   -6.2356  -2.3026   0.0847
 DH9  H111  H  HCH2   0   0.207   -7.5640  -0.8013   1.5840
 DH9  H112  H  HCH2   0   0.206   -7.5731   0.4323   0.3435
 DH9  H121  H  HCH2   0   0.206   -8.7811  -1.1277  -1.1991
 DH9  H122  H  HCH2   0   0.206   -8.7787  -2.3585   0.0432
 DH9  H131  H  HCH2   0   0.206  -10.1229  -0.8594   1.5328
 DH9  H132  H  HCH2   0   0.206  -10.1195   0.3755   0.2937
 DH9  H141  H  HCH2   0   0.206  -11.3158  -1.1819  -1.2615
 DH9  H142  H  HCH2   0   0.206  -11.3220  -2.4154  -0.0217
 DH9  H151  H  HCH2   0   0.210  -12.6709  -0.9165   1.4620
 DH9  H152  H  HCH2   0   0.210  -12.6635   0.3167   0.2235
 DH9  H161  H  HCH3   0   0.216  -13.8962  -1.2305  -1.3331
 DH9  H162  H  HCH3   0   0.216  -13.9043  -2.4719  -0.0858
 DH9  H163  H  HCH3   0   0.225  -14.7978  -0.9739   0.1580

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
 DH9  C22  C21   single  1.523  0.020  1.523
 DH9  C22  H221  single  0.970  0.020  1.090
 DH9  C22  H222  single  0.970  0.020  1.090
 DH9  C22  H223  single  0.970  0.020  1.090
 DH9  C21  C20   single  1.524  0.020  1.524
 DH9  C21  H211  single  0.970  0.020  1.090
 DH9  C21  H212  single  0.970  0.020  1.090
 DH9  C20  C19   single  1.524  0.020  1.524
 DH9  C20  H201  single  0.970  0.020  1.090
 DH9  C20  H202  single  0.970  0.020  1.090
 DH9  C19  C18   single  1.524  0.020  1.524
 DH9  C19  H191  single  0.970  0.020  1.090
 DH9  C19  H192  single  0.970  0.020  1.090
 DH9  C18  C17   single  1.525  0.020  1.525
 DH9  C18  H181  single  0.970  0.020  1.090
 DH9  C18  H182  single  0.970  0.020  1.090
 DH9  C17  C2'   single  1.533  0.020  1.533
 DH9  C17  H171  single  0.970  0.020  1.090
 DH9  C17  H172  single  0.970  0.020  1.090
 DH9  C2'  C3'   single  1.540  0.020  1.540
 DH9  C2'  C1'   single  1.539  0.020  1.539
 DH9  C2'  H2'   single  0.970  0.020  1.090
 DH9  C1'  O1'   deloc   1.263  0.020  1.263
 DH9  C1'  O2'   deloc   1.241  0.020  1.241
 DH9  C3'  O3'   single  1.406  0.020  1.406
 DH9  C3'  C4'   single  1.531  0.020  1.531
 DH9  C3'  H3'   single  0.970  0.020  1.090
 DH9  O3'  HO3'  single  0.850  0.020  0.980
 DH9  C4'  C5'   single  1.521  0.020  1.521
 DH9  C4'  H4'1  single  0.970  0.020  1.090
 DH9  C4'  H4'2  single  0.970  0.020  1.090
 DH9  C5'  O4'   single  1.441  0.020  1.441
 DH9  C5'  C6'   single  1.521  0.020  1.521
 DH9  C5'  H5'   single  0.970  0.020  1.090
 DH9  O4'  C23   single  1.319  0.020  1.319
 DH9  C23  C24   single  1.528  0.020  1.528
 DH9  C23  O5'   double  1.203  0.020  1.203
 DH9  C24  N1'   single  1.441  0.020  1.441
 DH9  C24  C26   single  1.536  0.020  1.536
 DH9  C24  H24   single  0.970  0.020  1.090
 DH9  C26  C27   single  1.528  0.020  1.528
 DH9  C26  H261  single  0.970  0.020  1.090
 DH9  C26  H262  single  0.970  0.020  1.090
 DH9  C27  C28   single  1.526  0.020  1.526
 DH9  C27  C29   single  1.525  0.020  1.525
 DH9  C27  H27   single  0.970  0.020  1.090
 DH9  C28  H281  single  0.970  0.020  1.090
 DH9  C28  H282  single  0.970  0.020  1.090
 DH9  C28  H283  single  0.970  0.020  1.090
 DH9  C29  H291  single  0.970  0.020  1.090
 DH9  C29  H292  single  0.970  0.020  1.090
 DH9  C29  H293  single  0.970  0.020  1.090
 DH9  N1'  C25   single  1.339  0.020  1.339
 DH9  N1'  HN1'  single  0.860  0.020  1.020
 DH9  C25  O6'   double  1.217  0.020  1.217
 DH9  C25  H25   single  0.930  0.020  1.080
 DH9  C6'  C7'   single  1.523  0.020  1.523
 DH9  C6'  H6'1  single  0.970  0.020  1.090
 DH9  C6'  H6'2  single  0.970  0.020  1.090
 DH9  C7'  C8'   single  1.524  0.020  1.524
 DH9  C7'  H7'1  single  0.970  0.020  1.090
 DH9  C7'  H7'2  single  0.970  0.020  1.090
 DH9  C8'  C9'   single  1.523  0.020  1.523
 DH9  C8'  H8'1  single  0.970  0.020  1.090
 DH9  C8'  H8'2  single  0.970  0.020  1.090
 DH9  C9'  C10   single  1.523  0.020  1.523
 DH9  C9'  H9'1  single  0.970  0.020  1.090
 DH9  C9'  H9'2  single  0.970  0.020  1.090
 DH9  C10  C11   single  1.523  0.020  1.523
 DH9  C10  H101  single  0.970  0.020  1.090
 DH9  C10  H102  single  0.970  0.020  1.090
 DH9  C11  C12   single  1.523  0.020  1.523
 DH9  C11  H111  single  0.970  0.020  1.090
 DH9  C11  H112  single  0.970  0.020  1.090
 DH9  C12  C13   single  1.523  0.020  1.523
 DH9  C12  H121  single  0.970  0.020  1.090
 DH9  C12  H122  single  0.970  0.020  1.090
 DH9  C13  C14   single  1.523  0.020  1.523
 DH9  C13  H131  single  0.970  0.020  1.090
 DH9  C13  H132  single  0.970  0.020  1.090
 DH9  C14  C15   single  1.523  0.020  1.523
 DH9  C14  H141  single  0.970  0.020  1.090
 DH9  C14  H142  single  0.970  0.020  1.090
 DH9  C15  C16   single  1.522  0.020  1.522
 DH9  C15  H151  single  0.970  0.020  1.090
 DH9  C15  H152  single  0.970  0.020  1.090
 DH9  C16  H161  single  0.970  0.020  1.090
 DH9  C16  H162  single  0.970  0.020  1.090
 DH9  C16  H163  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
 DH9  H223  C22  H222  107.47  3.000
 DH9  H223  C22  H221  107.67  3.000
 DH9  H222  C22  H221  107.62  3.000
 DH9  H223  C22  C21   110.97  3.000
 DH9  H222  C22  C21   111.16  3.000
 DH9  H221  C22  C21   111.75  3.000
 DH9  H212  C21  H211  106.04  3.000
 DH9  H212  C21  C20   109.32  3.000
 DH9  H211  C21  C20   109.29  3.000
 DH9  H212  C21  C22   109.55  3.000
 DH9  H211  C21  C22   109.66  3.000
 DH9  C20   C21  C22   112.76  3.000
 DH9  H202  C20  H201  105.97  3.000
 DH9  H202  C20  C19   109.29  3.000
 DH9  H201  C20  C19   109.25  3.000
 DH9  H202  C20  C21   109.25  3.000
 DH9  H201  C20  C21   109.32  3.000
 DH9  C19   C20  C21   113.48  3.000
 DH9  H192  C19  H191  106.01  3.000
 DH9  H192  C19  C18   109.44  3.000
 DH9  H191  C19  C18   109.49  3.000
 DH9  H192  C19  C20   109.30  3.000
 DH9  H191  C19  C20   109.35  3.000
 DH9  C18   C19  C20   113.02  3.000
 DH9  H182  C18  H181  106.02  3.000
 DH9  H182  C18  C17   109.44  3.000
 DH9  H181  C18  C17   110.00  3.000
 DH9  H182  C18  C19   109.28  3.000
 DH9  H181  C18  C19   109.05  3.000
 DH9  C17   C18  C19   112.82  3.000
 DH9  H172  C17  H171  106.03  3.000
 DH9  H172  C17  C2'   109.92  3.000
 DH9  H171  C17  C2'   108.16  3.000
 DH9  H172  C17  C18   109.40  3.000
 DH9  H171  C17  C18   108.73  3.000
 DH9  C2'   C17  C18   114.26  3.000
 DH9  H2'   C2'  C3'   107.73  3.000
 DH9  H2'   C2'  C1'   108.47  3.000
 DH9  C3'   C2'  C1'   111.17  3.000
 DH9  H2'   C2'  C17   107.54  3.000
 DH9  C1'   C2'  C17   110.63  3.000
 DH9  C3'   C2'  C17   111.15  3.000
 DH9  O2'   C1'  O1'   125.21  3.000
 DH9  O2'   C1'  C2'   118.82  3.000
 DH9  O1'   C1'  C2'   115.96  3.000
 DH9  H3'   C3'  C4'   106.88  3.000
 DH9  H3'   C3'  O3'   106.97  3.000
 DH9  C4'   C3'  O3'   112.91  3.000
 DH9  H3'   C3'  C2'   107.80  3.000
 DH9  C4'   C3'  C2'   110.51  3.000
 DH9  O3'   C3'  C2'   111.47  3.000
 DH9  HO3'  O3'  C3'   103.10  3.000
 DH9  H4'2  C4'  H4'1  106.34  3.000
 DH9  H4'2  C4'  C5'   107.66  3.000
 DH9  H4'1  C4'  C5'   109.00  3.000
 DH9  H4'2  C4'  C3'   107.60  3.000
 DH9  H4'1  C4'  C3'   110.89  3.000
 DH9  C5'   C4'  C3'   114.96  3.000
 DH9  H5'   C5'  C6'   109.41  3.000
 DH9  H5'   C5'  O4'   109.33  3.000
 DH9  C6'   C5'  O4'   107.49  3.000
 DH9  H5'   C5'  C4'   110.01  3.000
 DH9  C6'   C5'  C4'   112.18  3.000
 DH9  O4'   C5'  C4'   108.36  3.000
 DH9  C23   O4'  C5'   121.47  3.000
 DH9  C24   C23  O5'   124.31  3.000
 DH9  O5'   C23  O4'   125.60  3.000
 DH9  C24   C23  O4'   109.98  3.000
 DH9  H24   C24  N1'   105.54  3.000
 DH9  H24   C24  C26   107.62  3.000
 DH9  N1'   C24  C26   114.40  3.000
 DH9  H24   C24  C23   105.39  3.000
 DH9  C26   C24  C23   112.46  3.000
 DH9  N1'   C24  C23   110.72  3.000
 DH9  H262  C26  H261  106.46  3.000
 DH9  H262  C26  C27   108.80  3.000
 DH9  H261  C26  C27   109.41  3.000
 DH9  H262  C26  C24   107.60  3.000
 DH9  H261  C26  C24   109.78  3.000
 DH9  C27   C26  C24   114.46  3.000
 DH9  H27   C27  C29   108.19  3.000
 DH9  H27   C27  C28   107.77  3.000
 DH9  C29   C27  C28   110.42  3.000
 DH9  H27   C27  C26   108.56  3.000
 DH9  C29   C27  C26   112.59  3.000
 DH9  C28   C27  C26   109.18  3.000
 DH9  H283  C28  H282  107.71  3.000
 DH9  H283  C28  H281  107.63  3.000
 DH9  H282  C28  H281  107.63  3.000
 DH9  H283  C28  C27   111.53  3.000
 DH9  H282  C28  C27   111.30  3.000
 DH9  H281  C28  C27   110.86  3.000
 DH9  H293  C29  H292  107.50  3.000
 DH9  H293  C29  H291  107.73  3.000
 DH9  H292  C29  H291  106.88  3.000
 DH9  H293  C29  C27   111.01  3.000
 DH9  H292  C29  C27   110.91  3.000
 DH9  H291  C29  C27   112.58  3.000
 DH9  HN1'  N1'  C25   116.62  3.000
 DH9  HN1'  N1'  C24   117.48  3.000
 DH9  C25   N1'  C24   125.34  3.000
 DH9  H25   C25  O6'   122.43  3.000
 DH9  H25   C25  N1'   111.39  3.000
 DH9  O6'   C25  N1'   126.17  3.000
 DH9  H6'2  C6'  H6'1  106.05  3.000
 DH9  H6'2  C6'  C7'   109.17  3.000
 DH9  H6'1  C6'  C7'   109.79  3.000
 DH9  H6'2  C6'  C5'   107.32  3.000
 DH9  H6'1  C6'  C5'   109.38  3.000
 DH9  C7'   C6'  C5'   114.75  3.000
 DH9  H7'2  C7'  H7'1  106.28  3.000
 DH9  H7'2  C7'  C8'   108.86  3.000
 DH9  H7'1  C7'  C8'   109.65  3.000
 DH9  H7'2  C7'  C6'   110.20  3.000
 DH9  H7'1  C7'  C6'   109.56  3.000
 DH9  C8'   C7'  C6'   112.11  3.000
 DH9  H8'2  C8'  H8'1  105.89  3.000
 DH9  H8'2  C8'  C9'   109.40  3.000
 DH9  H8'1  C8'  C9'   109.15  3.000
 DH9  H8'2  C8'  C7'   109.46  3.000
 DH9  H8'1  C8'  C7'   109.10  3.000
 DH9  C9'   C8'  C7'   113.56  3.000
 DH9  H9'2  C9'  H9'1  105.97  3.000
 DH9  H9'2  C9'  C10   109.33  3.000
 DH9  H9'1  C9'  C10   109.53  3.000
 DH9  H9'2  C9'  C8'   109.36  3.000
 DH9  H9'1  C9'  C8'   109.51  3.000
 DH9  C10   C9'  C8'   112.90  3.000
 DH9  H102  C10  H101  105.85  3.000
 DH9  H102  C10  C11   109.34  3.000
 DH9  H101  C10  C11   109.21  3.000
 DH9  H102  C10  C9'   109.33  3.000
 DH9  H101  C10  C9'   109.15  3.000
 DH9  C11   C10  C9'   113.66  3.000
 DH9  H112  C11  H111  105.94  3.000
 DH9  H112  C11  C12   109.33  3.000
 DH9  H111  C11  C12   109.44  3.000
 DH9  H112  C11  C10   109.37  3.000
 DH9  H111  C11  C10   109.48  3.000
 DH9  C12   C11  C10   113.03  3.000
 DH9  H122  C12  H121  105.86  3.000
 DH9  H122  C12  C13   109.34  3.000
 DH9  H121  C12  C13   109.28  3.000
 DH9  H122  C12  C11   109.30  3.000
 DH9  H121  C12  C11   109.21  3.000
 DH9  C13   C12  C11   113.55  3.000
 DH9  H132  C13  H131  105.92  3.000
 DH9  H132  C13  C14   109.32  3.000
 DH9  H131  C13  C14   109.36  3.000
 DH9  H132  C13  C12   109.37  3.000
 DH9  H131  C13  C12   109.43  3.000
 DH9  C14   C13  C12   113.19  3.000
 DH9  H142  C14  H141  105.87  3.000
 DH9  H142  C14  C15   109.32  3.000
 DH9  H141  C14  C15   109.30  3.000
 DH9  H142  C14  C13   109.34  3.000
 DH9  H141  C14  C13   109.30  3.000
 DH9  C15   C14  C13   113.43  3.000
 DH9  H152  C15  H151  105.96  3.000
 DH9  H152  C15  C16   109.55  3.000
 DH9  H151  C15  C16   109.56  3.000
 DH9  H152  C15  C14   109.28  3.000
 DH9  H151  C15  C14   109.30  3.000
 DH9  C16   C15  C14   112.96  3.000
 DH9  H163  C16  H162  107.62  3.000
 DH9  H163  C16  H161  107.62  3.000
 DH9  H162  C16  H161  107.40  3.000
 DH9  H163  C16  C15   111.61  3.000
 DH9  H162  C16  C15   111.20  3.000
 DH9  H161  C16  C15   111.19  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
 DH9  CONST_01  O6'   C25  N1'  C24     0.00   0.0  0
 DH9  CONST_02  HN1'  N1'  C25  O6'   180.00   0.0  0
 DH9  Var_01    C19   C20  C21  C22  -179.71  30.0  3
 DH9  Var_02    C18   C19  C20  C21  -179.75  30.0  3
 DH9  Var_03    C17   C18  C19  C20  -179.27  30.0  3
 DH9  Var_04    C2'   C17  C18  C19  -173.86  30.0  3
 DH9  Var_05    C24   C23  O4'  C5'   178.49  30.0  3
 DH9  Var_06    C8'   C7'  C6'  C5'  -178.68  30.0  3
 DH9  Var_07    C28   C27  C26  C24  -179.01  30.0  3
 DH9  Var_08    C9'   C8'  C7'  C6'  -179.58  30.0  3
 DH9  Var_09    C10   C9'  C8'  C7'   178.32  30.0  3
 DH9  Var_10    C11   C10  C9'  C8'  -179.50  30.0  3
 DH9  Var_11    C12   C11  C10  C9'   179.18  30.0  3
 DH9  Var_12    C13   C12  C11  C10  -179.63  30.0  3
 DH9  Var_13    C14   C13  C12  C11   179.64  30.0  3
 DH9  Var_14    C15   C14  C13  C12  -179.84  30.0  3
 DH9  Var_15    C16   C15  C14  C13   179.92  30.0  3
 DH9  Var_16    H221  C22  C21  C20   179.23  30.0  3
 DH9  Var_17    H281  C28  C27  C26    64.46  30.0  3
 DH9  Var_18    H291  C29  C27  C26    62.83  30.0  3
 DH9  Var_19    H161  C16  C15  C14   -59.78  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
 DH9  chir_01  C2'  C17  C3'  C1'  negativ
 DH9  chir_02  C3'  O3'  C2'  C4'  positiv
 DH9  chir_03  C5'  O4'  C6'  C4'  negativ
 DH9  chir_04  C24  N1'  C26  C23  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
 DH9  plan-1  C24   0.020
 DH9  plan-1  N1'   0.020
 DH9  plan-1  C25   0.020
 DH9  plan-1  O6'   0.020
 DH9  plan-1  HN1'  0.020
 DH9  plan-1  H25   0.020
 DH9  plan-2  C2'   0.020
 DH9  plan-2  C1'   0.020
 DH9  plan-2  O1'   0.020
 DH9  plan-2  O2'   0.020
 DH9  plan-3  O4'   0.020
 DH9  plan-3  C23   0.020
 DH9  plan-3  O5'   0.020
 DH9  plan-3  C24   0.020

