# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:31:40 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: (2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)-tetradeca-5,8,11-trienoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCC\C=C\C\C=C\C/C=C/CC
#
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
 BQ9  BQ9  '(2R)-1-(dodecanoyloxy)-3-hydroxypropan-2-yl (5E,8E,11E)-tetradeca-5,8,11-trienoate'  ligand  84  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BQ9
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
 BQ9  C10  C  C     0   0.611    2.4595  -3.0291  -0.2120
 BQ9  C11  C  C     0   0.608   -2.8921  -2.8806  -0.4381
 BQ9  C12  C  CH2   0  -0.585    2.9230  -2.0912   0.8687
 BQ9  C13  C  CH2   0  -0.420    4.4237  -2.1268   1.1073
 BQ9  C14  C  CH2   0  -0.485    4.8331  -1.1657   2.2238
 BQ9  C15  C  C1    0  -0.206    6.3012  -1.2201   2.5047
 BQ9  C16  C  C1    0  -0.206    7.1438  -0.2036   2.3490
 BQ9  C17  C  CH2   0  -0.556    8.6229  -0.2623   2.5984
 BQ9  C18  C  C1    0  -0.204    9.3904  -0.0390   1.3280
 BQ9  C19  C  C1    0  -0.202   10.1367   1.0305   1.0708
 BQ9  C20  C  CH2   0  -0.556   10.8491   1.2930  -0.2239
 BQ9  C21  C  C1    0  -0.206   10.2266   2.4560  -0.9411
 BQ9  C22  C  C1    0  -0.206   10.8189   3.6258  -1.1615
 BQ9  C23  C  CH2   0  -0.483   10.1747   4.8043  -1.8212
 BQ9  C24  C  CH3   0  -0.659   10.0611   5.9968  -0.8727
 BQ9  C31  C  CH2   0  -0.582   -3.5231  -1.5147  -0.4274
 BQ9  C32  C  CH2   0  -0.417   -5.0022  -1.5298  -0.0796
 BQ9  C33  C  CH2   0  -0.416   -5.6305  -0.1448  -0.1773
 BQ9  C34  C  CH2   0  -0.412   -7.1143  -0.1514   0.1644
 BQ9  C35  C  CH2   0  -0.412   -7.7811   1.2095   0.0069
 BQ9  C36  C  CH2   0  -0.412   -9.2664   1.1864   0.3434
 BQ9  C37  C  CH2   0  -0.412   -9.9556   2.5311   0.1483
 BQ9  C38  C  CH2   0  -0.411  -11.4424   2.4945   0.4773
 BQ9  C39  C  CH2   0  -0.406  -12.1444   3.8288   0.2596
 BQ9  C40  C  CH2   0  -0.418  -13.6328   3.7856   0.5823
 BQ9  C41  C  CH3   0  -0.662  -14.3292   5.1196   0.3522
 BQ9  C7   C  CH2   0  -0.174    0.6284  -3.1852  -2.7606
 BQ9  C8   C  CH1   0  -0.050    0.5137  -3.7791  -1.3665
 BQ9  C9   C  CH2   0  -0.193   -0.8932  -4.0460  -0.8825
 BQ9  O16  O  O2    0  -0.465    1.1435  -2.9448  -0.3884
 BQ9  O17  O  O     0  -0.449    3.1718  -3.7701  -0.8412
 BQ9  O18  O  O2    0  -0.447   -1.6092  -2.8197  -0.7754
 BQ9  O19  O  O     0  -0.456   -3.4613  -3.9142  -0.1873
 BQ9  H1   H  HCH2  0   0.276    2.5996  -1.0793   0.6049
 BQ9  H2   H  HCH2  0   0.276    2.3835  -2.3394   1.7885
 BQ9  H3   H  HCH2  0   0.231    4.7364  -3.1411   1.3676
 BQ9  H4   H  HCH2  0   0.233    4.9555  -1.8604   0.1909
 BQ9  H5   H  HCH2  0   0.233    4.5416  -0.1455   1.9586
 BQ9  H6   H  HCH2  0   0.231    4.2788  -1.4246   3.1331
 BQ9  H7   H  H     0   0.232    6.6878  -2.1778   2.8494
 BQ9  H8   H  H     0   0.234    6.7627   0.7516   1.9938
 BQ9  H9   H  HCH2  0   0.244    8.9059   0.4976   3.3333
 BQ9  H10  H  HCH2  0   0.244    8.8826  -1.2352   3.0259
 BQ9  H11  H  H     0   0.235    9.2838  -0.8104   0.5682
 BQ9  H12  H  H     0   0.234   10.2277   1.8090   1.8256
 BQ9  H13  H  HCH2  0   0.244   11.9057   1.5034  -0.0331
 BQ9  H14  H  HCH2  0   0.244   10.8065   0.3990  -0.8531
 BQ9  H15  H  H     0   0.232    9.1990   2.3119  -1.2686
 BQ9  H16  H  H     0   0.228   11.8431   3.7692  -0.8205
 BQ9  H17  H  HCH2  0   0.229   10.7615   5.1015  -2.6959
 BQ9  H18  H  HCH2  0   0.229    9.1842   4.5270  -2.1905
 BQ9  H19  H  HCH3  0   0.229    9.6177   6.8580  -1.3733
 BQ9  H20  H  HCH3  0   0.222    9.4388   5.7513  -0.0114
 BQ9  H21  H  HCH3  0   0.221   11.0408   6.2991  -0.4992
 BQ9  H22  H  HCH2  0   0.274   -2.9670  -0.8826   0.2722
 BQ9  H23  H  HCH2  0   0.271   -3.3641  -1.0670  -1.4135
 BQ9  H24  H  HCH2  0   0.224   -5.5315  -2.2106  -0.7516
 BQ9  H25  H  HCH2  0   0.224   -5.1425  -1.9229   0.9309
 BQ9  H26  H  HCH2  0   0.213   -5.1051   0.5494   0.4874
 BQ9  H27  H  HCH2  0   0.211   -5.4924   0.2434  -1.1923
 BQ9  H28  H  HCH2  0   0.208   -7.6275  -0.8794  -0.4738
 BQ9  H29  H  HCH2  0   0.209   -7.2484  -0.5052   1.1925
 BQ9  H30  H  HCH2  0   0.207   -7.2743   1.9431   0.6437
 BQ9  H31  H  HCH2  0   0.206   -7.6476   1.5598  -1.0227
 BQ9  H32  H  HCH2  0   0.206   -9.7646   0.4323  -0.2763
 BQ9  H33  H  HCH2  0   0.207   -9.3981   0.8577   1.3803
 BQ9  H34  H  HCH2  0   0.206   -9.4639   3.2880   0.7695
 BQ9  H35  H  HCH2  0   0.206   -9.8220   2.8590  -0.8887
 BQ9  H36  H  HCH2  0   0.206  -11.9288   1.7256  -0.1336
 BQ9  H37  H  HCH2  0   0.206  -11.5755   2.1795   1.5184
 BQ9  H38  H  HCH2  0   0.206  -11.6628   4.5994   0.8720
 BQ9  H39  H  HCH2  0   0.205  -12.0095   4.1442  -0.7812
 BQ9  H40  H  HCH2  0   0.210  -14.1108   3.0116  -0.0263
 BQ9  H41  H  HCH2  0   0.210  -13.7676   3.4763   1.6235
 BQ9  H42  H  HCH3  0   0.225  -15.3910   5.0660   0.5956
 BQ9  H43  H  HCH3  0   0.215  -13.8885   5.9061   0.9680
 BQ9  H44  H  HCH3  0   0.215  -14.2448   5.4342  -0.6899
 BQ9  H45  H  HCH2  0   0.221    1.6754  -3.2500  -3.0773
 BQ9  H46  H  HCH2  0   0.208    0.0600  -3.8406  -3.4354
 BQ9  H47  H  HCH1  0   0.270    1.0030  -4.7577  -1.4031
 BQ9  H48  H  HCH2  0   0.246   -1.3806  -4.7188  -1.5925
 BQ9  H49  H  HCH2  0   0.255   -0.8592  -4.5519   0.0860
 BQ9  H50  H  HOH1  0   0.457    0.4169  -1.4789  -3.6270
 BQ9  O13  O  OH1   0  -0.657    0.1640  -1.8610  -2.7821

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
 BQ9  O19  C11  double  1.206  0.020  1.206
 BQ9  C7   C8   single  1.520  0.020  1.520
 BQ9  C7   O13  single  1.403  0.020  1.403
 BQ9  C11  C31  single  1.505  0.020  1.505
 BQ9  C11  O18  single  1.328  0.020  1.328
 BQ9  C8   C9   single  1.512  0.020  1.512
 BQ9  C8   O16  single  1.432  0.020  1.432
 BQ9  C9   O18  single  1.424  0.020  1.424
 BQ9  C31  C32  single  1.519  0.020  1.519
 BQ9  C32  C33  single  1.524  0.020  1.524
 BQ9  C37  C38  single  1.523  0.020  1.523
 BQ9  C37  C36  single  1.524  0.020  1.524
 BQ9  C35  C36  single  1.523  0.020  1.523
 BQ9  C35  C34  single  1.524  0.020  1.524
 BQ9  C41  C40  single  1.522  0.020  1.522
 BQ9  C12  C10  single  1.504  0.020  1.504
 BQ9  C12  C13  single  1.520  0.020  1.520
 BQ9  O16  C10  single  1.331  0.020  1.331
 BQ9  C39  C38  single  1.523  0.020  1.523
 BQ9  C39  C40  single  1.524  0.020  1.524
 BQ9  C33  C34  single  1.523  0.020  1.523
 BQ9  C10  O17  double  1.205  0.020  1.205
 BQ9  C14  C13  single  1.529  0.020  1.529
 BQ9  C14  C15  single  1.496  0.020  1.496
 BQ9  C15  C16  double  1.330  0.020  1.330
 BQ9  C16  C17  single  1.501  0.020  1.501
 BQ9  C18  C17  single  1.501  0.020  1.501
 BQ9  C18  C19  double  1.329  0.020  1.329
 BQ9  C22  C23  single  1.496  0.020  1.496
 BQ9  C22  C21  double  1.330  0.020  1.330
 BQ9  C23  C24  single  1.528  0.020  1.528
 BQ9  C20  C21  single  1.502  0.020  1.502
 BQ9  C20  C19  single  1.501  0.020  1.501
 BQ9  C12  H1   single  0.970  0.020  1.090
 BQ9  C12  H2   single  0.970  0.020  1.090
 BQ9  C13  H3   single  0.970  0.020  1.090
 BQ9  C13  H4   single  0.970  0.020  1.090
 BQ9  C14  H5   single  0.970  0.020  1.090
 BQ9  C14  H6   single  0.970  0.020  1.090
 BQ9  C15  H7   single  0.930  0.020  1.080
 BQ9  C16  H8   single  0.930  0.020  1.080
 BQ9  C17  H9   single  0.970  0.020  1.090
 BQ9  C17  H10  single  0.970  0.020  1.090
 BQ9  C18  H11  single  0.930  0.020  1.080
 BQ9  C19  H12  single  0.930  0.020  1.080
 BQ9  C20  H13  single  0.970  0.020  1.090
 BQ9  C20  H14  single  0.970  0.020  1.090
 BQ9  C21  H15  single  0.930  0.020  1.080
 BQ9  C22  H16  single  0.930  0.020  1.080
 BQ9  C23  H17  single  0.970  0.020  1.090
 BQ9  C23  H18  single  0.970  0.020  1.090
 BQ9  C24  H19  single  0.970  0.020  1.090
 BQ9  C24  H20  single  0.970  0.020  1.090
 BQ9  C24  H21  single  0.970  0.020  1.090
 BQ9  C31  H22  single  0.970  0.020  1.090
 BQ9  C31  H23  single  0.970  0.020  1.090
 BQ9  C32  H24  single  0.970  0.020  1.090
 BQ9  C32  H25  single  0.970  0.020  1.090
 BQ9  C33  H26  single  0.970  0.020  1.090
 BQ9  C33  H27  single  0.970  0.020  1.090
 BQ9  C34  H28  single  0.970  0.020  1.090
 BQ9  C34  H29  single  0.970  0.020  1.090
 BQ9  C35  H30  single  0.970  0.020  1.090
 BQ9  C35  H31  single  0.970  0.020  1.090
 BQ9  C36  H32  single  0.970  0.020  1.090
 BQ9  C36  H33  single  0.970  0.020  1.090
 BQ9  C37  H34  single  0.970  0.020  1.090
 BQ9  C37  H35  single  0.970  0.020  1.090
 BQ9  C38  H36  single  0.970  0.020  1.090
 BQ9  C38  H37  single  0.970  0.020  1.090
 BQ9  C39  H38  single  0.970  0.020  1.090
 BQ9  C39  H39  single  0.970  0.020  1.090
 BQ9  C40  H40  single  0.970  0.020  1.090
 BQ9  C40  H41  single  0.970  0.020  1.090
 BQ9  C41  H42  single  0.970  0.020  1.090
 BQ9  C41  H43  single  0.970  0.020  1.090
 BQ9  C41  H44  single  0.970  0.020  1.090
 BQ9  C7   H45  single  0.970  0.020  1.090
 BQ9  C7   H46  single  0.970  0.020  1.090
 BQ9  C8   H47  single  0.970  0.020  1.090
 BQ9  C9   H48  single  0.970  0.020  1.090
 BQ9  C9   H49  single  0.970  0.020  1.090
 BQ9  O13  H50  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
 BQ9  O17  C10  O16  123.66  3.000
 BQ9  O17  C10  C12  125.20  3.000
 BQ9  O16  C10  C12  111.13  3.000
 BQ9  O19  C11  O18  123.23  3.000
 BQ9  O18  C11  C31  111.43  3.000
 BQ9  O19  C11  C31  125.34  3.000
 BQ9  H2   C12  H1   105.45  3.000
 BQ9  H2   C12  C13  110.45  3.000
 BQ9  H1   C12  C13  110.56  3.000
 BQ9  H2   C12  C10  108.08  3.000
 BQ9  H1   C12  C10  108.20  3.000
 BQ9  C13  C12  C10  113.73  3.000
 BQ9  H4   C13  H3   106.67  3.000
 BQ9  H4   C13  C14  109.20  3.000
 BQ9  H3   C13  C14  109.44  3.000
 BQ9  H4   C13  C12  110.07  3.000
 BQ9  H3   C13  C12  109.98  3.000
 BQ9  C14  C13  C12  111.36  3.000
 BQ9  H6   C14  H5   106.66  3.000
 BQ9  H6   C14  C15  109.39  3.000
 BQ9  H5   C14  C15  109.94  3.000
 BQ9  H6   C14  C13  108.78  3.000
 BQ9  H5   C14  C13  109.75  3.000
 BQ9  C15  C14  C13  112.15  3.000
 BQ9  H7   C15  C16  118.98  3.000
 BQ9  H7   C15  C14  116.10  3.000
 BQ9  C16  C15  C14  124.91  3.000
 BQ9  H8   C16  C17  115.70  3.000
 BQ9  H8   C16  C15  119.17  3.000
 BQ9  C17  C16  C15  125.11  3.000
 BQ9  H10  C17  H9   107.08  3.000
 BQ9  H10  C17  C18  109.98  3.000
 BQ9  H9   C17  C18  109.45  3.000
 BQ9  H10  C17  C16  109.48  3.000
 BQ9  H9   C17  C16  109.83  3.000
 BQ9  C18  C17  C16  110.94  3.000
 BQ9  H11  C18  C19  119.36  3.000
 BQ9  H11  C18  C17  115.82  3.000
 BQ9  C19  C18  C17  124.79  3.000
 BQ9  H12  C19  C20  115.70  3.000
 BQ9  H12  C19  C18  119.23  3.000
 BQ9  C20  C19  C18  125.04  3.000
 BQ9  H14  C20  H13  107.17  3.000
 BQ9  H14  C20  C21  110.00  3.000
 BQ9  H13  C20  C21  109.55  3.000
 BQ9  H14  C20  C19  109.56  3.000
 BQ9  H13  C20  C19  109.97  3.000
 BQ9  C21  C20  C19  110.53  3.000
 BQ9  H15  C21  C22  119.16  3.000
 BQ9  H15  C21  C20  115.64  3.000
 BQ9  C22  C21  C20  125.17  3.000
 BQ9  H16  C22  C23  116.06  3.000
 BQ9  H16  C22  C21  118.88  3.000
 BQ9  C23  C22  C21  125.05  3.000
 BQ9  H18  C23  H17  106.54  3.000
 BQ9  H18  C23  C24  109.90  3.000
 BQ9  H17  C23  C24  108.91  3.000
 BQ9  H18  C23  C22  109.83  3.000
 BQ9  H17  C23  C22  109.60  3.000
 BQ9  C24  C23  C22  111.90  3.000
 BQ9  H21  C24  H20  107.72  3.000
 BQ9  H21  C24  H19  107.66  3.000
 BQ9  H20  C24  H19  107.96  3.000
 BQ9  H21  C24  C23  111.22  3.000
 BQ9  H20  C24  C23  110.92  3.000
 BQ9  H19  C24  C23  111.20  3.000
 BQ9  H23  C31  H22  105.41  3.000
 BQ9  H23  C31  C32  110.59  3.000
 BQ9  H22  C31  C32  110.73  3.000
 BQ9  H23  C31  C11  107.70  3.000
 BQ9  H22  C31  C11  108.40  3.000
 BQ9  C32  C31  C11  113.63  3.000
 BQ9  H25  C32  H24  106.39  3.000
 BQ9  H25  C32  C33  109.45  3.000
 BQ9  H24  C32  C33  109.08  3.000
 BQ9  H25  C32  C31  109.88  3.000
 BQ9  H24  C32  C31  109.68  3.000
 BQ9  C33  C32  C31  112.19  3.000
 BQ9  H27  C33  H26  106.09  3.000
 BQ9  H27  C33  C34  109.41  3.000
 BQ9  H26  C33  C34  109.51  3.000
 BQ9  H27  C33  C32  109.24  3.000
 BQ9  H26  C33  C32  109.84  3.000
 BQ9  C34  C33  C32  112.55  3.000
 BQ9  H29  C34  H28  105.95  3.000
 BQ9  H29  C34  C35  109.39  3.000
 BQ9  H28  C34  C35  109.16  3.000
 BQ9  H29  C34  C33  109.34  3.000
 BQ9  H28  C34  C33  109.18  3.000
 BQ9  C35  C34  C33  113.54  3.000
 BQ9  H31  C35  H30  106.01  3.000
 BQ9  H31  C35  C36  109.34  3.000
 BQ9  H30  C35  C36  109.44  3.000
 BQ9  H31  C35  C34  109.23  3.000
 BQ9  H30  C35  C34  109.61  3.000
 BQ9  C36  C35  C34  112.97  3.000
 BQ9  H33  C36  H32  105.91  3.000
 BQ9  H33  C36  C37  109.36  3.000
 BQ9  H32  C36  C37  109.22  3.000
 BQ9  H33  C36  C35  109.32  3.000
 BQ9  H32  C36  C35  109.21  3.000
 BQ9  C37  C36  C35  113.54  3.000
 BQ9  H35  C37  H34  105.96  3.000
 BQ9  H35  C37  C38  109.31  3.000
 BQ9  H34  C37  C38  109.40  3.000
 BQ9  H35  C37  C36  109.28  3.000
 BQ9  H34  C37  C36  109.52  3.000
 BQ9  C38  C37  C36  113.12  3.000
 BQ9  H37  C38  H36  105.91  3.000
 BQ9  H37  C38  C39  109.36  3.000
 BQ9  H36  C38  C39  109.29  3.000
 BQ9  H37  C38  C37  109.31  3.000
 BQ9  H36  C38  C37  109.25  3.000
 BQ9  C39  C38  C37  113.45  3.000
 BQ9  H39  C39  H38  105.92  3.000
 BQ9  H39  C39  C40  109.25  3.000
 BQ9  H38  C39  C40  109.33  3.000
 BQ9  H39  C39  C38  109.33  3.000
 BQ9  H38  C39  C38  109.49  3.000
 BQ9  C40  C39  C38  113.27  3.000
 BQ9  H41  C40  H40  105.99  3.000
 BQ9  H41  C40  C41  109.58  3.000
 BQ9  H40  C40  C41  109.62  3.000
 BQ9  H41  C40  C39  109.26  3.000
 BQ9  H40  C40  C39  109.20  3.000
 BQ9  C41  C40  C39  112.96  3.000
 BQ9  H44  C41  H43  107.44  3.000
 BQ9  H44  C41  H42  107.60  3.000
 BQ9  H43  C41  H42  107.61  3.000
 BQ9  H44  C41  C40  111.18  3.000
 BQ9  H43  C41  C40  111.18  3.000
 BQ9  H42  C41  C40  111.63  3.000
 BQ9  H46  C7   H45  106.34  3.000
 BQ9  H46  C7   O13  112.47  3.000
 BQ9  H45  C7   O13  111.57  3.000
 BQ9  H46  C7   C8   106.93  3.000
 BQ9  H45  C7   C8   108.31  3.000
 BQ9  O13  C7   C8   110.97  3.000
 BQ9  H47  C8   O16  110.31  3.000
 BQ9  H47  C8   C9   105.60  3.000
 BQ9  O16  C8   C9   107.07  3.000
 BQ9  H47  C8   C7   106.56  3.000
 BQ9  O16  C8   C7   111.46  3.000
 BQ9  C9   C8   C7   115.66  3.000
 BQ9  H49  C9   H48  107.73  3.000
 BQ9  H49  C9   O18  110.34  3.000
 BQ9  H48  C9   O18  110.78  3.000
 BQ9  H49  C9   C8   109.66  3.000
 BQ9  H48  C9   C8   108.41  3.000
 BQ9  O18  C9   C8   109.88  3.000
 BQ9  C8   O16  C10  119.26  3.000
 BQ9  C9   O18  C11  117.74  3.000
 BQ9  H50  O13  C7   107.55  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
 BQ9  Var_01  C17  C16  C15  C14  -178.47   0.0  2
 BQ9  Var_02  C20  C19  C18  C17  -176.67   0.0  2
 BQ9  Var_03  C23  C22  C21  C20  -177.05   0.0  2
 BQ9  Var_04  C14  C13  C12  C10  -179.42  30.0  3
 BQ9  Var_05  C33  C32  C31  C11  -175.83  30.0  3
 BQ9  Var_06  C8   C9   O18  C11   176.06  30.0  1
 BQ9  Var_07  C15  C14  C13  C12   178.09  30.0  1
 BQ9  Var_08  O16  C10  C12  C13  -179.26  30.0  3
 BQ9  Var_09  C16  C15  C14  C13   117.35  30.0  3
 BQ9  Var_10  C18  C17  C16  C15   115.70  30.0  3
 BQ9  Var_11  C19  C18  C17  C16   111.87  30.0  2
 BQ9  Var_12  C21  C20  C19  C18   111.54  30.0  2
 BQ9  Var_13  C22  C21  C20  C19   113.58  30.0  3
 BQ9  Var_14  C24  C23  C22  C21   116.29  30.0  3
 BQ9  Var_15  C34  C33  C32  C31   179.78  30.0  3
 BQ9  Var_16  O19  C11  C31  C32    -0.78  30.0  1
 BQ9  Var_17  C35  C34  C33  C32  -177.13  30.0  3
 BQ9  Var_18  C36  C35  C34  C33   179.64  30.0  1
 BQ9  Var_19  C37  C36  C35  C34  -178.19  30.0  3
 BQ9  Var_20  C38  C37  C36  C35   179.57  30.0  1
 BQ9  Var_21  C39  C38  C37  C36  -178.91  30.0  3
 BQ9  Var_22  C40  C39  C38  C37   179.67  30.0  1
 BQ9  Var_23  C41  C40  C39  C38  -179.56  30.0  3
 BQ9  Var_24  H19  C24  C23  C22   178.30  30.0  3
 BQ9  Var_25  H42  C41  C40  C39  -179.64  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
 BQ9  chir_01  C8  C7  C9  O16  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
 BQ9  plan-1  C11  0.020
 BQ9  plan-1  C31  0.020
 BQ9  plan-1  O18  0.020
 BQ9  plan-1  O19  0.020
 BQ9  plan-2  C10  0.020
 BQ9  plan-2  C12  0.020
 BQ9  plan-2  O16  0.020
 BQ9  plan-2  O17  0.020
 BQ9  plan-3  C14  0.020
 BQ9  plan-3  C15  0.020
 BQ9  plan-3  C16  0.020
 BQ9  plan-3  C17  0.020
 BQ9  plan-3  H7   0.020
 BQ9  plan-3  H8   0.020
 BQ9  plan-4  C17  0.020
 BQ9  plan-4  C18  0.020
 BQ9  plan-4  C19  0.020
 BQ9  plan-4  C20  0.020
 BQ9  plan-4  H11  0.020
 BQ9  plan-4  H12  0.020
 BQ9  plan-5  C20  0.020
 BQ9  plan-5  C21  0.020
 BQ9  plan-5  C22  0.020
 BQ9  plan-5  C23  0.020
 BQ9  plan-5  H15  0.020
 BQ9  plan-5  H16  0.020

