# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:14:20 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  91  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   11.0676  -3.8144   0.8617
 DH9  C21   C  CH2   0  -0.420   10.0147  -2.7194   0.9625
 DH9  C20   C  CH2   0  -0.407    8.6514  -3.1565   0.4405
 DH9  C19   C  CH2   0  -0.413    7.5865  -2.0735   0.5577
 DH9  C18   C  CH2   0  -0.424    6.2297  -2.5063   0.0158
 DH9  C17   C  CH2   0  -0.414    5.1637  -1.4302   0.1878
 DH9  C2'   C  CH1   0  -0.378    3.7817  -1.8464  -0.3307
 DH9  C1'   C  C     0   0.543    3.8207  -1.9844  -1.8325
 DH9  O1'   O  O     0  -0.450    3.9590  -1.0499  -2.5894
 DH9  O2'   O  OH1   0  -0.583    3.6928  -3.2350  -2.2518
 DH9  C3'   C  CH1   0   0.033    2.6827  -0.8511   0.1013
 DH9  O3'   O  OH1   0  -0.650    3.0100   0.4829  -0.1924
 DH9  C4'   C  CH2   0  -0.470    1.3154  -1.2633  -0.4467
 DH9  C5'   C  CH1   0   0.014    0.1120  -0.6367   0.2406
 DH9  O4'   O  O2    0  -0.468    0.1234   0.7924   0.0621
 DH9  C23   C  C     0   0.644    0.4567   1.5887   1.0642
 DH9  O5'   O  O     0  -0.442    0.7623   1.2220   2.1679
 DH9  C24   C  CH1   0  -0.235    0.3310   3.0507   0.6459
 DH9  C26   C  CH2   0  -0.417    1.2554   3.3974  -0.5308
 DH9  C27   C  CH1   0  -0.234    1.2183   4.8677  -0.9464
 DH9  C28   C  CH3   0  -0.651    2.1923   5.0884  -2.1005
 DH9  C29   C  CH3   0  -0.664   -0.1828   5.3288  -1.3346
 DH9  N1'   N  NH1   0  -0.592    0.4714   3.9178   1.7886
 DH9  C25   C  C1    0   0.256    1.6054   4.1505   2.4630
 DH9  O6'   O  O     0  -0.483    2.7132   3.7382   2.1746
 DH9  C6'   C  CH2   0  -0.431   -1.1944  -1.1530  -0.3417
 DH9  C7'   C  CH2   0  -0.424   -2.4454  -0.5833   0.3149
 DH9  C8'   C  CH2   0  -0.414   -3.7227  -1.1949  -0.2472
 DH9  C9'   C  CH2   0  -0.413   -4.9895  -0.6145   0.3675
 DH9  C10   C  CH2   0  -0.413   -6.2644  -1.2118  -0.2141
 DH9  C11   C  CH2   0  -0.412   -7.5359  -0.6226   0.3827
 DH9  C12   C  CH2   0  -0.412   -8.8084  -1.2135  -0.2109
 DH9  C13   C  CH2   0  -0.412  -10.0818  -0.6190   0.3765
 DH9  C14   C  CH2   0  -0.406  -11.3534  -1.2044  -0.2240
 DH9  C15   C  CH2   0  -0.419  -12.6275  -0.6072   0.3601
 DH9  C16   C  CH3   0  -0.663  -13.8932  -1.1978  -0.2453
 DH9  H221  H  HCH3  0   0.226   12.0284  -3.4857   1.2593
 DH9  H222  H  HCH3  0   0.215   10.7657  -4.7026   1.4202
 DH9  H223  H  HCH3  0   0.216   11.2259  -4.1175  -0.1749
 DH9  H211  H  HCH2  0   0.210    9.9173  -2.4020   2.0054
 DH9  H212  H  HCH2  0   0.211   10.3474  -1.8364   0.4080
 DH9  H201  H  HCH2  0   0.207    8.7467  -3.4620  -0.6074
 DH9  H202  H  HCH2  0   0.207    8.3230  -4.0481   0.9863
 DH9  H191  H  HCH2  0   0.210    7.4818  -1.7809   1.6080
 DH9  H192  H  HCH2  0   0.210    7.9183  -1.1757   0.0245
 DH9  H181  H  HCH2  0   0.217    6.3422  -2.7689  -1.0415
 DH9  H182  H  HCH2  0   0.217    5.9063  -3.4213   0.5235
 DH9  H171  H  HCH2  0   0.235    5.0630  -1.1945   1.2512
 DH9  H172  H  HCH2  0   0.230    5.4827  -0.5084  -0.3033
 DH9  H2'   H  HCH1  0   0.270    3.5221  -2.8136   0.1091
 DH9  HO2'  H  HOH1  0   0.479    3.7372  -3.2684  -3.2203
 DH9  H3'   H  HCH1  0   0.244    2.6470  -0.9109   1.1939
 DH9  HO3'  H  HOH1  0   0.440    3.0654   0.5797  -1.1497
 DH9  H4'1  H  HCH2  0   0.239    1.2565  -1.0663  -1.5234
 DH9  H4'2  H  HCH2  0   0.247    1.2085  -2.3456  -0.3279
 DH9  H5'   H  HCH1  0   0.243    0.1444  -0.8661   1.3089
 DH9  H24   H  HCH1  0   0.294   -0.7011   3.1776   0.3079
 DH9  H261  H  HCH2  0   0.252    2.2788   3.1108  -0.2915
 DH9  H262  H  HCH2  0   0.232    0.9486   2.7852  -1.3830
 DH9  H27   H  HCH1  0   0.223    1.5585   5.4785  -0.1041
 DH9  H281  H  HCH3  0   0.213    1.8840   4.5280  -2.9867
 DH9  H282  H  HCH3  0   0.226    2.2416   6.1423  -2.3787
 DH9  H283  H  HCH3  0   0.225    3.2015   4.7658  -1.8381
 DH9  H291  H  HCH3  0   0.226   -0.8873   5.2671  -0.5041
 DH9  H292  H  HCH3  0   0.231   -0.1709   6.3676  -1.6682
 DH9  H293  H  HCH3  0   0.216   -0.5781   4.7228  -2.1536
 DH9  HN1'  H  HNH1  0   0.410   -0.3740   4.2904   2.1881
 DH9  H25   H  H     0   0.202    1.4245   4.7981   3.3352
 DH9  H6'1  H  HCH2  0   0.226   -1.2174  -0.9602  -1.4197
 DH9  H6'2  H  HCH2  0   0.232   -1.1908  -2.2413  -0.2281
 DH9  H7'1  H  HCH2  0   0.214   -2.4025  -0.7543   1.3961
 DH9  H7'2  H  HCH2  0   0.218   -2.4801   0.5015   0.1774
 DH9  H8'1  H  HCH2  0   0.210   -3.7474  -1.0450  -1.3324
 DH9  H8'2  H  HCH2  0   0.210   -3.7063  -2.2795  -0.0936
 DH9  H9'1  H  HCH2  0   0.208   -4.9742  -0.7714   1.4517
 DH9  H9'2  H  HCH2  0   0.207   -4.9982   0.4713   0.2207
 DH9  H101  H  HCH2  0   0.206   -6.2711  -1.0615  -1.2995
 DH9  H102  H  HCH2  0   0.207   -6.2600  -2.2968  -0.0615
 DH9  H111  H  HCH2  0   0.207   -7.5346  -0.7770   1.4675
 DH9  H112  H  HCH2  0   0.206   -7.5369   0.4630   0.2337
 DH9  H121  H  HCH2  0   0.206   -8.8054  -1.0626  -1.2963
 DH9  H122  H  HCH2  0   0.206   -8.8103  -2.2987  -0.0589
 DH9  H131  H  HCH2  0   0.206  -10.0882  -0.7730   1.4614
 DH9  H132  H  HCH2  0   0.206  -10.0773   0.4667   0.2276
 DH9  H141  H  HCH2  0   0.206  -11.3461  -1.0516  -1.3092
 DH9  H142  H  HCH2  0   0.206  -11.3601  -2.2900  -0.0741
 DH9  H151  H  HCH2  0   0.210  -12.6341  -0.7595   1.4439
 DH9  H152  H  HCH2  0   0.210  -12.6204   0.4768   0.2087
 DH9  H161  H  HCH3  0   0.216  -13.9302  -1.0311  -1.3236
 DH9  H162  H  HCH3  0   0.216  -13.9445  -2.2757  -0.0798
 DH9  H163  H  HCH3  0   0.225  -14.7902  -0.7542   0.1882

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  1.522  0.020  1.522
 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  1.523  0.020  1.523
 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  1.524  0.020  1.524
 DH9  C18  H181  single  0.970  0.020  1.090
 DH9  C18  H182  single  0.970  0.020  1.090
 DH9  C17  C2'   single  1.534  0.020  1.534
 DH9  C17  H171  single  0.970  0.020  1.090
 DH9  C17  H172  single  0.970  0.020  1.090
 DH9  C2'  C3'   single  1.544  0.020  1.544
 DH9  C2'  C1'   single  1.509  0.020  1.509
 DH9  C2'  H2'   single  0.970  0.020  1.090
 DH9  C1'  O1'   double  1.210  0.020  1.210
 DH9  C1'  O2'   single  1.325  0.020  1.325
 DH9  O2'  HO2'  single  0.850  0.020  0.980
 DH9  C3'  O3'   single  1.405  0.020  1.405
 DH9  C3'  C4'   single  1.530  0.020  1.530
 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  1.440  0.020  1.440
 DH9  C5'  C6'   single  1.521  0.020  1.521
 DH9  C5'  H5'   single  0.970  0.020  1.090
 DH9  O4'  C23   single  1.323  0.020  1.323
 DH9  C23  C24   single  1.526  0.020  1.526
 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  1.340  0.020  1.340
 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  107.46  3.000
 DH9  H223  C22  H221  107.59  3.000
 DH9  H222  C22  H221  107.60  3.000
 DH9  H223  C22  C21   111.28  3.000
 DH9  H222  C22  C21   111.10  3.000
 DH9  H221  C22  C21   111.62  3.000
 DH9  H212  C21  H211  106.02  3.000
 DH9  H212  C21  C20   109.26  3.000
 DH9  H211  C21  C20   109.27  3.000
 DH9  H212  C21  C22   109.66  3.000
 DH9  H211  C21  C22   109.47  3.000
 DH9  C20   C21  C22   112.94  3.000
 DH9  H202  C20  H201  105.99  3.000
 DH9  H202  C20  C19   109.31  3.000
 DH9  H201  C20  C19   109.42  3.000
 DH9  H202  C20  C21   109.33  3.000
 DH9  H201  C20  C21   109.26  3.000
 DH9  C19   C20  C21   113.27  3.000
 DH9  H192  C19  H191  106.06  3.000
 DH9  H192  C19  C18   109.23  3.000
 DH9  H191  C19  C18   109.37  3.000
 DH9  H192  C19  C20   109.48  3.000
 DH9  H191  C19  C20   109.30  3.000
 DH9  C18   C19  C20   113.15  3.000
 DH9  H182  C18  H181  106.11  3.000
 DH9  H182  C18  C17   109.33  3.000
 DH9  H181  C18  C17   110.49  3.000
 DH9  H182  C18  C19   109.60  3.000
 DH9  H181  C18  C19   108.66  3.000
 DH9  C17   C18  C19   112.46  3.000
 DH9  H172  C17  H171  106.39  3.000
 DH9  H172  C17  C2'   109.89  3.000
 DH9  H171  C17  C2'   107.71  3.000
 DH9  H172  C17  C18   109.93  3.000
 DH9  H171  C17  C18   109.03  3.000
 DH9  C2'   C17  C18   113.60  3.000
 DH9  H2'   C2'  C3'   106.77  3.000
 DH9  H2'   C2'  C1'   109.00  3.000
 DH9  C3'   C2'  C1'   110.84  3.000
 DH9  H2'   C2'  C17   108.54  3.000
 DH9  C1'   C2'  C17   109.76  3.000
 DH9  C3'   C2'  C17   111.83  3.000
 DH9  O2'   C1'  O1'   122.80  3.000
 DH9  O2'   C1'  C2'   113.50  3.000
 DH9  O1'   C1'  C2'   123.70  3.000
 DH9  HO2'  O2'  C1'   110.11  3.000
 DH9  H3'   C3'  C4'   108.28  3.000
 DH9  H3'   C3'  O3'   105.55  3.000
 DH9  C4'   C3'  O3'   112.91  3.000
 DH9  H3'   C3'  C2'   105.49  3.000
 DH9  C4'   C3'  C2'   111.24  3.000
 DH9  O3'   C3'  C2'   112.82  3.000
 DH9  HO3'  O3'  C3'   108.45  3.000
 DH9  H4'2  C4'  H4'1  106.21  3.000
 DH9  H4'2  C4'  C5'   106.33  3.000
 DH9  H4'1  C4'  C5'   109.11  3.000
 DH9  H4'2  C4'  C3'   108.36  3.000
 DH9  H4'1  C4'  C3'   110.58  3.000
 DH9  C5'   C4'  C3'   115.74  3.000
 DH9  H5'   C5'  C6'   109.17  3.000
 DH9  H5'   C5'  O4'   109.22  3.000
 DH9  C6'   C5'  O4'   107.23  3.000
 DH9  H5'   C5'  C4'   109.38  3.000
 DH9  C6'   C5'  C4'   111.52  3.000
 DH9  O4'   C5'  C4'   110.27  3.000
 DH9  C23   O4'  C5'   120.36  3.000
 DH9  C24   C23  O5'   124.39  3.000
 DH9  O5'   C23  O4'   125.15  3.000
 DH9  C24   C23  O4'   110.39  3.000
 DH9  H24   C24  N1'   105.50  3.000
 DH9  H24   C24  C26   107.76  3.000
 DH9  N1'   C24  C26   114.39  3.000
 DH9  H24   C24  C23   105.88  3.000
 DH9  C26   C24  C23   112.13  3.000
 DH9  N1'   C24  C23   110.55  3.000
 DH9  H262  C26  H261  106.71  3.000
 DH9  H262  C26  C27   108.66  3.000
 DH9  H261  C26  C27   109.60  3.000
 DH9  H262  C26  C24   107.58  3.000
 DH9  H261  C26  C24   109.74  3.000
 DH9  C27   C26  C24   114.26  3.000
 DH9  H27   C27  C29   108.22  3.000
 DH9  H27   C27  C28   107.63  3.000
 DH9  C29   C27  C28   110.49  3.000
 DH9  H27   C27  C26   108.67  3.000
 DH9  C29   C27  C26   112.48  3.000
 DH9  C28   C27  C26   109.23  3.000
 DH9  H283  C28  H282  107.76  3.000
 DH9  H283  C28  H281  107.71  3.000
 DH9  H282  C28  H281  107.54  3.000
 DH9  H283  C28  C27   111.44  3.000
 DH9  H282  C28  C27   111.18  3.000
 DH9  H281  C28  C27   111.03  3.000
 DH9  H293  C29  H292  107.63  3.000
 DH9  H293  C29  H291  107.80  3.000
 DH9  H292  C29  H291  107.08  3.000
 DH9  H293  C29  C27   110.81  3.000
 DH9  H292  C29  C27   110.83  3.000
 DH9  H291  C29  C27   112.48  3.000
 DH9  HN1'  N1'  C25   116.54  3.000
 DH9  HN1'  N1'  C24   117.10  3.000
 DH9  C25   N1'  C24   125.88  3.000
 DH9  H25   C25  O6'   122.44  3.000
 DH9  H25   C25  N1'   111.21  3.000
 DH9  O6'   C25  N1'   126.34  3.000
 DH9  H6'2  C6'  H6'1  106.10  3.000
 DH9  H6'2  C6'  C7'   109.26  3.000
 DH9  H6'1  C6'  C7'   109.94  3.000
 DH9  H6'2  C6'  C5'   107.17  3.000
 DH9  H6'1  C6'  C5'   109.58  3.000
 DH9  C7'   C6'  C5'   114.43  3.000
 DH9  H7'2  C7'  H7'1  106.27  3.000
 DH9  H7'2  C7'  C8'   108.97  3.000
 DH9  H7'1  C7'  C8'   109.53  3.000
 DH9  H7'2  C7'  C6'   110.04  3.000
 DH9  H7'1  C7'  C6'   109.56  3.000
 DH9  C8'   C7'  C6'   112.29  3.000
 DH9  H8'2  C8'  H8'1  105.94  3.000
 DH9  H8'2  C8'  C9'   109.46  3.000
 DH9  H8'1  C8'  C9'   109.20  3.000
 DH9  H8'2  C8'  C7'   109.46  3.000
 DH9  H8'1  C8'  C7'   109.23  3.000
 DH9  C9'   C8'  C7'   113.29  3.000
 DH9  H9'2  C9'  H9'1  105.94  3.000
 DH9  H9'2  C9'  C10   109.31  3.000
 DH9  H9'1  C9'  C10   109.47  3.000
 DH9  H9'2  C9'  C8'   109.28  3.000
 DH9  H9'1  C9'  C8'   109.46  3.000
 DH9  C10   C9'  C8'   113.12  3.000
 DH9  H102  C10  H101  105.89  3.000
 DH9  H102  C10  C11   109.38  3.000
 DH9  H101  C10  C11   109.27  3.000
 DH9  H102  C10  C9'   109.37  3.000
 DH9  H101  C10  C9'   109.24  3.000
 DH9  C11   C10  C9'   113.42  3.000
 DH9  H112  C11  H111  105.91  3.000
 DH9  H112  C11  C12   109.30  3.000
 DH9  H111  C11  C12   109.40  3.000
 DH9  H112  C11  C10   109.31  3.000
 DH9  H111  C11  C10   109.41  3.000
 DH9  C12   C11  C10   113.24  3.000
 DH9  H122  C12  H121  105.89  3.000
 DH9  H122  C12  C13   109.37  3.000
 DH9  H121  C12  C13   109.30  3.000
 DH9  H122  C12  C11   109.36  3.000
 DH9  H121  C12  C11   109.28  3.000
 DH9  C13   C12  C11   113.37  3.000
 DH9  H132  C13  H131  105.89  3.000
 DH9  H132  C13  C14   109.31  3.000
 DH9  H131  C13  C14   109.36  3.000
 DH9  H132  C13  C12   109.31  3.000
 DH9  H131  C13  C12   109.38  3.000
 DH9  C14   C13  C12   113.32  3.000
 DH9  H142  C14  H141  105.88  3.000
 DH9  H142  C14  C15   109.31  3.000
 DH9  H141  C14  C15   109.30  3.000
 DH9  H142  C14  C13   109.38  3.000
 DH9  H141  C14  C13   109.34  3.000
 DH9  C15   C14  C13   113.35  3.000
 DH9  H152  C15  H151  105.95  3.000
 DH9  H152  C15  C16   109.55  3.000
 DH9  H151  C15  C16   109.56  3.000
 DH9  H152  C15  C14   109.26  3.000
 DH9  H151  C15  C14   109.28  3.000
 DH9  C16   C15  C14   113.00  3.000
 DH9  H163  C16  H162  107.61  3.000
 DH9  H163  C16  H161  107.61  3.000
 DH9  H162  C16  H161  107.39  3.000
 DH9  H163  C16  C15   111.60  3.000
 DH9  H162  C16  C15   111.22  3.000
 DH9  H161  C16  C15   111.21  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  CONST_03  HO2'  O2'  C1'  C2'   180.00   0.0  0
 DH9  Var_01    C19   C20  C21  C22   179.11  30.0  3
 DH9  Var_02    C18   C19  C20  C21   179.14  30.0  3
 DH9  Var_03    C17   C18  C19  C20   177.88  30.0  3
 DH9  Var_04    C2'   C17  C18  C19  -179.16  30.0  3
 DH9  Var_05    C24   C23  O4'  C5'  -177.41  30.0  3
 DH9  Var_06    C8'   C7'  C6'  C5'  -176.54  30.0  3
 DH9  Var_07    C28   C27  C26  C24   178.96  30.0  3
 DH9  Var_08    C9'   C8'  C7'  C6'  -178.47  30.0  3
 DH9  Var_09    C10   C9'  C8'  C7'   179.02  30.0  3
 DH9  Var_10    C11   C10  C9'  C8'  -179.23  30.0  3
 DH9  Var_11    C12   C11  C10  C9'   179.47  30.0  3
 DH9  Var_12    C13   C12  C11  C10  -179.57  30.0  3
 DH9  Var_13    C14   C13  C12  C11   179.64  30.0  3
 DH9  Var_14    C15   C14  C13  C12  -179.82  30.0  3
 DH9  Var_15    C16   C15  C14  C13  -179.99  30.0  3
 DH9  Var_16    H221  C22  C21  C20  -178.84  30.0  3
 DH9  Var_17    H281  C28  C27  C26    64.16  30.0  3
 DH9  Var_18    H291  C29  C27  C26    62.67  30.0  3
 DH9  Var_19    H161  C16  C15  C14   -59.79  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-2  HO2'  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

