# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Sep 25 03:02:02 2022
#   Inital geometry file: a 226 line input string
#   Ligand name: (2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(\C=C)=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)\C(C(O)=O)=C(/C)C(O)=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
 BKM  BKM  "(2Z)-2-[(1R)-3-{[(2R,3S,4R,7S,8S,11S,13R,16E)-17-ethyl-4,8-dihydroxy-3,7,11,13-tetramethyl-6,15-dioxononadeca-16,18-dien-2-yl]oxy}-1-hydroxy-3-oxopropyl]-3-methylbut-2-enedioic acid"  ligand  96  44  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BKM
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
 BKM  C01  C  C2    0  -0.507  10.8098  25.6610  -10.7176
 BKM  C02  C  C1    0  -0.223  10.9727  25.2774  -11.9826
 BKM  C03  C  C     0   0.151  11.8503  25.9243  -12.9690
 BKM  C04  C  C1    0  -0.402  13.0196  26.4691  -12.5783
 BKM  C05  C  C     0   0.382  13.9971  27.1815  -13.4172
 BKM  C07  C  CH2   0  -0.563  15.0407  27.9508  -12.6366
 BKM  C08  C  CH1   0  -0.252  16.2346  28.4570  -13.4381
 BKM  C09  C  CH3   0  -0.652  17.1380  27.2989  -13.8566
 BKM  C10  C  CH2   0  -0.378  17.0541  29.4815  -12.6478
 BKM  C11  C  CH1   0  -0.248  16.3266  30.7323  -12.1438
 BKM  C12  C  CH3   0  -0.657  17.3305  31.6525  -11.4528
 BKM  C13  C  CH2   0  -0.404  15.5727  31.4497  -13.2649
 BKM  C14  C  CH2   0  -0.450  14.8188  32.6932  -12.7997
 BKM  C15  C  CH1   0   0.086  13.7845  33.1747  -13.8062
 BKM  C17  C  CH1   0  -0.380  13.0065  34.3963  -13.3010
 BKM  C18  C  CH3   0  -0.679  12.1853  34.0915  -12.0413
 BKM  C19  C  C     0   0.408  12.0475  34.9243  -14.3538
 BKM  C21  C  CH2   0  -0.619  11.7847  36.4053  -14.3045
 BKM  C22  C  CH1   0   0.063  10.5801  36.8989  -15.1089
 BKM  C24  C  CH1   0  -0.273  10.8557  37.0150  -16.6134
 BKM  C25  C  CH3   0  -0.683  11.8796  38.1030  -16.9421
 BKM  C26  C  CH1   0   0.040   9.5659  37.2823  -17.3937
 BKM  C27  C  CH3   0  -0.683   9.7519  37.3120  -18.8999
 BKM  C31  C  CH2   0  -0.608   6.5632  35.2468  -16.5583
 BKM  C32  C  CH1   0  -0.023   5.8460  35.3764  -15.2047
 BKM  C34  C  C     0  -0.056   6.8368  35.4279  -14.0508
 BKM  C35  C  C     0   0.553   7.5667  34.1553  -13.8044
 BKM  C38  C  C     0  -0.021   7.0397  36.5169  -13.2951
 BKM  C39  C  CH3   0  -0.720   6.4041  37.8620  -13.4770
 BKM  C40  C  C     0   0.511   7.9798  36.5471  -12.1240
 BKM  C43  C  CH2   0  -0.507  11.3406  25.8621  -14.3829
 BKM  C44  C  CH3   0  -0.661  11.8339  24.6023  -15.0965
 BKM  O06  O  O     0  -0.418  13.9670  27.1917  -14.6344
 BKM  O16  O  OH1   0  -0.677  14.4632  33.4830  -15.0094
 BKM  O20  O  O     0  -0.406  11.5097  34.1855  -15.1507
 BKM  O23  O  OH1   0  -0.697  10.1557  38.1640  -14.6480
 BKM  O28  O  O2    0  -0.462   8.6467  36.2102  -17.0855
 BKM  O30  O  O     0  -0.445   6.8918  37.5896  -16.8964
 BKM  O33  O  OH1   0  -0.654   4.8788  34.3764  -15.0254
 BKM  O36  O  OH1   0  -0.595   8.6763  34.2992  -13.1015
 BKM  O37  O  O     0  -0.437   7.1974  33.0841  -14.2304
 BKM  O41  O  OH1   0  -0.564   7.4746  35.9376  -11.0730
 BKM  O42  O  O     0  -0.431   9.0132  37.1716  -12.1222
 BKM  H1   H  H     0   0.249  11.3276  26.5166  -10.3026
 BKM  H2   H  H     0   0.253  10.1295  25.1368  -10.0602
 BKM  H3   H  H     0   0.260  10.3785  24.4492  -12.3589
 BKM  H4   H  H     0   0.248  13.2831  26.4047  -11.5276
 BKM  H5   H  HCH2  0   0.255  15.3814  27.3405  -11.7925
 BKM  H6   H  HCH2  0   0.280  14.4934  28.7807  -12.1717
 BKM  H7   H  HCH1  0   0.224  15.8638  28.9388  -14.3471
 BKM  H8   H  HCH3  0   0.230  16.6107  26.5645  -14.4649
 BKM  H9   H  HCH3  0   0.225  17.9881  27.6573  -14.4398
 BKM  H10  H  HCH3  0   0.212  17.5348  26.7818  -12.9795
 BKM  H11  H  HCH2  0   0.210  17.5103  28.9775  -11.7873
 BKM  H12  H  HCH2  0   0.212  17.8899  29.8043  -13.2805
 BKM  H13  H  HCH1  0   0.210  15.5897  30.4305  -11.3886
 BKM  H14  H  HCH3  0   0.229  16.8444  32.4931  -10.9568
 BKM  H15  H  HCH3  0   0.224  17.8987  31.1125  -10.6930
 BKM  H16  H  HCH3  0   0.211  18.0458  32.0602  -12.1717
 BKM  H17  H  HCH2  0   0.213  16.2760  31.7035  -14.0641
 BKM  H18  H  HCH2  0   0.219  14.8474  30.7580  -13.7064
 BKM  H19  H  HCH2  0   0.229  14.3121  32.4573  -11.8601
 BKM  H20  H  HCH2  0   0.222  15.5138  33.5097  -12.5781
 BKM  H21  H  HCH1  0   0.200  13.0678  32.3568  -13.9679
 BKM  H22  H  HCH1  0   0.252  13.7180  35.1952  -13.0625
 BKM  H23  H  HCH3  0   0.246  11.5347  34.9238  -11.7708
 BKM  H24  H  HCH3  0   0.235  11.5570  33.2113  -12.1897
 BKM  H25  H  HCH3  0   0.253  12.8328  33.9033  -11.1869
 BKM  H26  H  HCH2  0   0.279  12.7157  36.9024  -14.6012
 BKM  H27  H  HCH2  0   0.278  11.6589  36.6807  -13.2519
 BKM  H28  H  HCH1  0   0.221   9.7816  36.1626  -14.9654
 BKM  H29  H  HCH1  0   0.245  11.2584  36.0527  -16.9452
 BKM  H30  H  HCH3  0   0.240  12.7648  38.0340  -16.3100
 BKM  H31  H  HCH3  0   0.239  12.2277  38.0164  -17.9704
 BKM  H32  H  HCH3  0   0.228  11.4640  39.1036  -16.8164
 BKM  H33  H  HCH1  0   0.244   9.1357  38.2286  -17.0610
 BKM  H34  H  HCH3  0   0.242  10.3537  38.1689  -19.1980
 BKM  H35  H  HCH3  0   0.230  10.2486  36.4084  -19.2572
 BKM  H36  H  HCH3  0   0.244   8.7914  37.4033  -19.4079
 BKM  H37  H  HCH2  0   0.293   5.7980  35.1547  -17.3341
 BKM  H38  H  HCH2  0   0.267   7.1799  34.3492  -16.6018
 BKM  H39  H  HCH1  0   0.258   5.2859  36.3089  -15.2272
 BKM  H40  H  HCH3  0   0.271   6.0743  38.2645  -12.5184
 BKM  H41  H  HCH3  0   0.275   7.1435  38.5573  -13.8795
 BKM  H42  H  HCH3  0   0.271   5.5521  37.8560  -14.1479
 BKM  H43  H  HCH2  0   0.241  10.2483  25.8531  -14.3603
 BKM  H44  H  HCH2  0   0.254  11.6424  26.7425  -14.9444
 BKM  H45  H  HCH3  0   0.235  11.4130  24.5443  -16.1003
 BKM  H46  H  HCH3  0   0.232  12.9194  24.6050  -15.1836
 BKM  H47  H  HCH3  0   0.227  11.5396  23.6982  -14.5617
 BKM  H48  H  HOH1  0   0.447  13.8405  33.4136  -15.7385
 BKM  H49  H  HOH1  0   0.453   9.7655  38.0344  -13.7733
 BKM  H50  H  HOH1  0   0.451   5.3333  33.5264  -14.9711
 BKM  H51  H  HOH1  0   0.497   9.0875  33.4367  -12.9307
 BKM  H52  H  HOH1  0   0.491   8.0686  36.0235  -10.3091
 BKM  C29  C  C     0   0.589   7.3716  36.4824  -16.8638

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
 BKM  C27  C26  single  1.518  0.020  1.518
 BKM  O28  C29  single  1.323  0.020  1.323
 BKM  O28  C26  single  1.445  0.020  1.445
 BKM  C29  O30  double  1.207  0.020  1.207
 BKM  C29  C31  single  1.508  0.020  1.508
 BKM  C26  C24  single  1.531  0.020  1.531
 BKM  C31  C32  single  1.537  0.020  1.537
 BKM  C24  C25  single  1.530  0.020  1.530
 BKM  C24  C22  single  1.534  0.020  1.534
 BKM  O33  C32  single  1.403  0.020  1.403
 BKM  C32  C34  single  1.522  0.020  1.522
 BKM  C09  C08  single  1.527  0.020  1.527
 BKM  O20  C19  double  1.213  0.020  1.213
 BKM  O06  C05  double  1.218  0.020  1.218
 BKM  O16  C15  single  1.415  0.020  1.415
 BKM  C22  O23  single  1.412  0.020  1.412
 BKM  C22  C21  single  1.530  0.020  1.530
 BKM  C08  C10  single  1.532  0.020  1.532
 BKM  C08  C07  single  1.524  0.020  1.524
 BKM  C34  C35  single  1.488  0.020  1.488
 BKM  C34  C38  double  1.341  0.020  1.341
 BKM  C10  C11  single  1.532  0.020  1.532
 BKM  O37  C35  double  1.210  0.020  1.210
 BKM  C13  C11  single  1.530  0.020  1.530
 BKM  C13  C14  single  1.527  0.020  1.527
 BKM  C15  C14  single  1.521  0.020  1.521
 BKM  C15  C17  single  1.534  0.020  1.534
 BKM  C35  O36  single  1.321  0.020  1.321
 BKM  C19  C21  single  1.505  0.020  1.505
 BKM  C19  C17  single  1.519  0.020  1.519
 BKM  C39  C38  single  1.499  0.020  1.499
 BKM  C05  C07  single  1.513  0.020  1.513
 BKM  C05  C04  single  1.472  0.020  1.472
 BKM  C38  C40  single  1.502  0.020  1.502
 BKM  C11  C12  single  1.527  0.020  1.527
 BKM  C17  C18  single  1.534  0.020  1.534
 BKM  C04  C03  double  1.348  0.020  1.348
 BKM  C43  C03  single  1.504  0.020  1.504
 BKM  C43  C44  single  1.530  0.020  1.530
 BKM  C40  O42  double  1.207  0.020  1.207
 BKM  C40  O41  single  1.316  0.020  1.316
 BKM  C03  C02  single  1.470  0.020  1.470
 BKM  C01  C02  double  1.332  0.020  1.332
 BKM  C01  H1   single  0.930  0.020  1.080
 BKM  C01  H2   single  0.930  0.020  1.080
 BKM  C02  H3   single  0.930  0.020  1.080
 BKM  C04  H4   single  0.930  0.020  1.080
 BKM  C07  H5   single  0.970  0.020  1.090
 BKM  C07  H6   single  0.970  0.020  1.090
 BKM  C08  H7   single  0.970  0.020  1.090
 BKM  C09  H8   single  0.970  0.020  1.090
 BKM  C09  H9   single  0.970  0.020  1.090
 BKM  C09  H10  single  0.970  0.020  1.090
 BKM  C10  H11  single  0.970  0.020  1.090
 BKM  C10  H12  single  0.970  0.020  1.090
 BKM  C11  H13  single  0.970  0.020  1.090
 BKM  C12  H14  single  0.970  0.020  1.090
 BKM  C12  H15  single  0.970  0.020  1.090
 BKM  C12  H16  single  0.970  0.020  1.090
 BKM  C13  H17  single  0.970  0.020  1.090
 BKM  C13  H18  single  0.970  0.020  1.090
 BKM  C14  H19  single  0.970  0.020  1.090
 BKM  C14  H20  single  0.970  0.020  1.090
 BKM  C15  H21  single  0.970  0.020  1.090
 BKM  C17  H22  single  0.970  0.020  1.090
 BKM  C18  H23  single  0.970  0.020  1.090
 BKM  C18  H24  single  0.970  0.020  1.090
 BKM  C18  H25  single  0.970  0.020  1.090
 BKM  C21  H26  single  0.970  0.020  1.090
 BKM  C21  H27  single  0.970  0.020  1.090
 BKM  C22  H28  single  0.970  0.020  1.090
 BKM  C24  H29  single  0.970  0.020  1.090
 BKM  C25  H30  single  0.970  0.020  1.090
 BKM  C25  H31  single  0.970  0.020  1.090
 BKM  C25  H32  single  0.970  0.020  1.090
 BKM  C26  H33  single  0.970  0.020  1.090
 BKM  C27  H34  single  0.970  0.020  1.090
 BKM  C27  H35  single  0.970  0.020  1.090
 BKM  C27  H36  single  0.970  0.020  1.090
 BKM  C31  H37  single  0.970  0.020  1.090
 BKM  C31  H38  single  0.970  0.020  1.090
 BKM  C32  H39  single  0.970  0.020  1.090
 BKM  C39  H40  single  0.970  0.020  1.090
 BKM  C39  H41  single  0.970  0.020  1.090
 BKM  C39  H42  single  0.970  0.020  1.090
 BKM  C43  H43  single  0.970  0.020  1.090
 BKM  C43  H44  single  0.970  0.020  1.090
 BKM  C44  H45  single  0.970  0.020  1.090
 BKM  C44  H46  single  0.970  0.020  1.090
 BKM  C44  H47  single  0.970  0.020  1.090
 BKM  O16  H48  single  0.850  0.020  0.980
 BKM  O23  H49  single  0.850  0.020  0.980
 BKM  O33  H50  single  0.850  0.020  0.980
 BKM  O36  H51  single  0.850  0.020  0.980
 BKM  O41  H52  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
 BKM  H2   C01  H1   116.79  3.000
 BKM  H2   C01  C02  120.98  3.000
 BKM  H1   C01  C02  122.21  3.000
 BKM  H3   C02  C03  115.43  3.000
 BKM  H3   C02  C01  118.79  3.000
 BKM  C03  C02  C01  125.70  3.000
 BKM  C43  C03  C04  125.67  3.000
 BKM  C43  C03  C02  114.22  3.000
 BKM  C04  C03  C02  120.08  3.000
 BKM  H4   C04  C05  114.79  3.000
 BKM  H4   C04  C03  117.86  3.000
 BKM  C05  C04  C03  127.34  3.000
 BKM  O06  C05  C07  121.90  3.000
 BKM  C07  C05  C04  114.21  3.000
 BKM  O06  C05  C04  123.87  3.000
 BKM  H6   C07  H5   104.47  3.000
 BKM  H6   C07  C08  111.24  3.000
 BKM  H5   C07  C08  110.27  3.000
 BKM  H6   C07  C05  105.01  3.000
 BKM  H5   C07  C05  109.18  3.000
 BKM  C08  C07  C05  115.95  3.000
 BKM  H7   C08  C10  108.40  3.000
 BKM  H7   C08  C09  107.88  3.000
 BKM  C10  C08  C09  109.39  3.000
 BKM  H7   C08  C07  108.53  3.000
 BKM  C10  C08  C07  111.70  3.000
 BKM  C09  C08  C07  110.83  3.000
 BKM  H10  C09  H9   107.54  3.000
 BKM  H10  C09  H8   107.75  3.000
 BKM  H9   C09  H8   107.45  3.000
 BKM  H10  C09  C08  110.72  3.000
 BKM  H9   C09  C08  110.99  3.000
 BKM  H8   C09  C08  112.19  3.000
 BKM  H12  C10  H11  105.72  3.000
 BKM  H12  C10  C11  108.14  3.000
 BKM  H11  C10  C11  108.34  3.000
 BKM  H12  C10  C08  107.88  3.000
 BKM  H11  C10  C08  108.67  3.000
 BKM  C11  C10  C08  117.50  3.000
 BKM  H13  C11  C13  107.60  3.000
 BKM  H13  C11  C12  107.20  3.000
 BKM  C13  C11  C12  111.90  3.000
 BKM  H13  C11  C10  108.71  3.000
 BKM  C12  C11  C10  109.18  3.000
 BKM  C13  C11  C10  112.07  3.000
 BKM  H16  C12  H15  107.56  3.000
 BKM  H16  C12  H14  107.66  3.000
 BKM  H15  C12  H14  107.26  3.000
 BKM  H16  C12  C11  110.94  3.000
 BKM  H15  C12  C11  111.04  3.000
 BKM  H14  C12  C11  112.17  3.000
 BKM  H18  C13  H17  106.12  3.000
 BKM  H18  C13  C14  108.07  3.000
 BKM  H17  C13  C14  110.55  3.000
 BKM  H18  C13  C11  109.00  3.000
 BKM  H17  C13  C11  109.10  3.000
 BKM  C14  C13  C11  113.70  3.000
 BKM  H20  C14  H19  106.33  3.000
 BKM  H20  C14  C15  109.23  3.000
 BKM  H19  C14  C15  108.77  3.000
 BKM  H20  C14  C13  110.83  3.000
 BKM  H19  C14  C13  108.36  3.000
 BKM  C15  C14  C13  113.07  3.000
 BKM  H21  C15  O16  110.46  3.000
 BKM  H21  C15  C17  108.08  3.000
 BKM  O16  C15  C17  110.47  3.000
 BKM  H21  C15  C14  107.76  3.000
 BKM  C17  C15  C14  112.27  3.000
 BKM  O16  C15  C14  107.78  3.000
 BKM  H22  C17  C19  107.90  3.000
 BKM  H22  C17  C18  108.27  3.000
 BKM  C19  C17  C18  107.47  3.000
 BKM  H22  C17  C15  108.84  3.000
 BKM  C18  C17  C15  112.56  3.000
 BKM  C19  C17  C15  111.65  3.000
 BKM  H25  C18  H24  108.04  3.000
 BKM  H25  C18  H23  106.99  3.000
 BKM  H24  C18  H23  107.80  3.000
 BKM  H25  C18  C17  111.13  3.000
 BKM  H24  C18  C17  110.89  3.000
 BKM  H23  C18  C17  111.80  3.000
 BKM  O20  C19  C21  122.94  3.000
 BKM  C21  C19  C17  115.45  3.000
 BKM  O20  C19  C17  121.58  3.000
 BKM  H27  C21  H26  104.10  3.000
 BKM  H27  C21  C22  109.49  3.000
 BKM  H26  C21  C22  112.33  3.000
 BKM  H27  C21  C19  107.40  3.000
 BKM  H26  C21  C19  106.80  3.000
 BKM  C22  C21  C19  115.96  3.000
 BKM  H28  C22  O23  109.90  3.000
 BKM  H28  C22  C24  108.08  3.000
 BKM  O23  C22  C24  107.84  3.000
 BKM  H28  C22  C21  106.74  3.000
 BKM  O23  C22  C21  110.74  3.000
 BKM  C24  C22  C21  113.48  3.000
 BKM  H29  C24  C26  108.00  3.000
 BKM  H29  C24  C25  108.29  3.000
 BKM  C26  C24  C25  109.28  3.000
 BKM  H29  C24  C22  107.27  3.000
 BKM  C25  C24  C22  112.63  3.000
 BKM  C26  C24  C22  111.20  3.000
 BKM  H32  C25  H31  107.67  3.000
 BKM  H32  C25  H30  107.50  3.000
 BKM  H31  C25  H30  106.44  3.000
 BKM  H32  C25  C24  111.88  3.000
 BKM  H31  C25  C24  111.12  3.000
 BKM  H30  C25  C24  111.96  3.000
 BKM  H33  C26  O28  109.11  3.000
 BKM  H33  C26  C27  109.50  3.000
 BKM  O28  C26  C27  107.70  3.000
 BKM  H33  C26  C24  109.15  3.000
 BKM  O28  C26  C24  107.31  3.000
 BKM  C27  C26  C24  113.95  3.000
 BKM  H36  C27  H35  108.52  3.000
 BKM  H36  C27  H34  107.06  3.000
 BKM  H35  C27  H34  108.09  3.000
 BKM  H36  C27  C26  110.86  3.000
 BKM  H35  C27  C26  111.37  3.000
 BKM  H34  C27  C26  110.78  3.000
 BKM  H38  C31  H37  107.35  3.000
 BKM  H38  C31  C32  111.62  3.000
 BKM  H37  C31  C32  107.78  3.000
 BKM  H38  C31  C29  111.31  3.000
 BKM  H37  C31  C29  107.49  3.000
 BKM  C32  C31  C29  111.07  3.000
 BKM  H39  C32  O33  104.99  3.000
 BKM  H39  C32  C34  108.77  3.000
 BKM  O33  C32  C34  112.09  3.000
 BKM  H39  C32  C31  107.11  3.000
 BKM  C34  C32  C31  111.51  3.000
 BKM  O33  C32  C31  111.97  3.000
 BKM  C38  C34  C35  121.81  3.000
 BKM  C38  C34  C32  123.59  3.000
 BKM  C35  C34  C32  114.59  3.000
 BKM  O37  C35  O36  122.67  3.000
 BKM  O36  C35  C34  114.01  3.000
 BKM  O37  C35  C34  123.30  3.000
 BKM  C40  C38  C39  110.00  3.000
 BKM  C40  C38  C34  123.39  3.000
 BKM  C39  C38  C34  126.61  3.000
 BKM  H42  C39  H41  107.91  3.000
 BKM  H42  C39  H40  107.95  3.000
 BKM  H41  C39  H40  107.09  3.000
 BKM  H42  C39  C38  113.78  3.000
 BKM  H41  C39  C38  109.21  3.000
 BKM  H40  C39  C38  110.65  3.000
 BKM  O42  C40  O41  124.54  3.000
 BKM  O41  C40  C38  111.91  3.000
 BKM  O42  C40  C38  123.18  3.000
 BKM  H44  C43  H43  107.15  3.000
 BKM  H44  C43  C44  109.67  3.000
 BKM  H43  C43  C44  108.98  3.000
 BKM  H44  C43  C03  110.98  3.000
 BKM  H43  C43  C03  108.64  3.000
 BKM  C44  C43  C03  111.30  3.000
 BKM  H47  C44  H46  108.07  3.000
 BKM  H47  C44  H45  107.65  3.000
 BKM  H46  C44  H45  108.14  3.000
 BKM  H47  C44  C43  111.52  3.000
 BKM  H46  C44  C43  110.90  3.000
 BKM  H45  C44  C43  110.42  3.000
 BKM  H48  O16  C15  108.56  3.000
 BKM  H49  O23  C22  107.26  3.000
 BKM  C29  O28  C26  119.75  3.000
 BKM  H50  O33  C32  108.07  3.000
 BKM  H51  O36  C35  110.65  3.000
 BKM  H52  O41  C40  110.64  3.000
 BKM  O30  C29  O28  124.58  3.000
 BKM  O30  C29  C31  122.95  3.000
 BKM  O28  C29  C31  112.47  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
 BKM  CONST_01  H51  O36  C35  C34   180.00   0.0  0
 BKM  CONST_02  H52  O41  C40  C38   180.00   0.0  0
 BKM  CONST_03  H51  O36  C35  O37     0.00   0.0  0
 BKM  CONST_04  H52  O41  C40  O42     0.00   0.0  0
 BKM  Var_01    C05  C04  C03  C02  -178.28   0.0  2
 BKM  Var_02    C43  C03  C04  C05     4.01   0.0  2
 BKM  Var_03    C39  C38  C34  C32    -3.16   0.0  2
 BKM  Var_04    C40  C38  C34  C32   177.55   0.0  2
 BKM  Var_05    C39  C38  C34  C35   177.62   0.0  2
 BKM  Var_06    C40  C38  C34  C35    -1.66   0.0  2
 BKM  Var_07    C04  C03  C02  C01    34.65  30.0  3
 BKM  Var_08    C43  C03  C02  C01  -147.39  30.0  3
 BKM  Var_09    C44  C43  C03  C02   -89.61  30.0  1
 BKM  Var_10    O06  C05  C04  C03   -11.93  30.0  2
 BKM  Var_11    C07  C05  C04  C03   166.31  30.0  2
 BKM  Var_12    C08  C07  C05  C04   167.60  30.0  3
 BKM  Var_13    C44  C43  C03  C04    88.22  30.0  1
 BKM  Var_14    O06  C05  C07  C08   -14.13  30.0  2
 BKM  Var_15    C15  C14  C13  C11  -164.26  30.0  3
 BKM  Var_16    C22  C21  C19  C17  -165.34  30.0  3
 BKM  Var_17    O20  C19  C21  C22    12.73  30.0  2
 BKM  Var_18    O30  C29  O28  C26    -0.08  30.0  3
 BKM  Var_19    C31  C29  O28  C26  -179.99  30.0  3
 BKM  Var_20    O28  C29  C31  C32   123.61  30.0  1
 BKM  Var_21    O30  C29  C31  C32   -56.30  30.0  1
 BKM  Var_22    O37  C35  C34  C32   -17.74  30.0  2
 BKM  Var_23    O36  C35  C34  C32   160.81  30.0  2
 BKM  Var_24    O42  C40  C38  C34   110.89  30.0  2
 BKM  Var_25    O41  C40  C38  C34   -75.84  30.0  2
 BKM  Var_26    O37  C35  C34  C38   161.54  30.0  2
 BKM  Var_27    O36  C35  C34  C38   -19.91  30.0  2
 BKM  Var_28    O42  C40  C38  C39   -68.50  30.0  2
 BKM  Var_29    O41  C40  C38  C39   104.77  30.0  2
 BKM  Var_30    H4   C04  C03  C02     0.43   0.0  2
 BKM  Var_31    H1   C01  C02  C03     0.37   0.0  2
 BKM  Var_32    H2   C01  C02  C03   178.99   0.0  2
 BKM  Var_33    H4   C04  C03  C43  -177.28   0.0  2
 BKM  Var_34    H43  C43  C03  C02    30.40  30.0  1
 BKM  Var_35    H44  C43  C03  C02   147.95  30.0  1
 BKM  Var_36    H45  C44  C43  C03   176.93  30.0  3
 BKM  Var_37    H46  C44  C43  C03   -63.21  30.0  3
 BKM  Var_38    H47  C44  C43  C03    57.29  30.0  3
 BKM  Var_39    H5   C07  C05  C04    42.34  30.0  3
 BKM  Var_40    H6   C07  C05  C04   -69.20  30.0  3
 BKM  Var_41    H43  C43  C03  C04  -151.77  30.0  1
 BKM  Var_42    H44  C43  C03  C04   -34.22  30.0  1
 BKM  Var_43    H3   C02  C03  C04  -148.69  30.0  2
 BKM  Var_44    H4   C04  C05  C07   -12.44  30.0  2
 BKM  Var_45    H19  C14  C13  C11   -43.60  30.0  3
 BKM  Var_46    H20  C14  C13  C11    72.71  30.0  3
 BKM  Var_47    H17  C13  C14  C15    72.63  30.0  1
 BKM  Var_48    H18  C13  C14  C15   -43.10  30.0  1
 BKM  Var_49    H26  C21  C19  C17    68.62  30.0  3
 BKM  Var_50    H27  C21  C19  C17   -42.56  30.0  3
 BKM  Var_51    H40  C39  C38  C34   135.84  30.0  3
 BKM  Var_52    H41  C39  C38  C34  -106.52  30.0  3
 BKM  Var_53    H42  C39  C38  C34    14.10  30.0  3
 BKM  Var_54    H40  C39  C38  C40   -44.80  30.0  3
 BKM  Var_55    H41  C39  C38  C40    72.84  30.0  3
 BKM  Var_56    H42  C39  C38  C40  -166.54  30.0  3
 BKM  Var_57    H3   C02  C03  C43    29.27  30.0  2
 BKM  Var_58    H5   C07  C05  O06  -139.38  30.0  3
 BKM  Var_59    H6   C07  C05  O06   109.07  30.0  3
 BKM  Var_60    H4   C04  C05  O06   169.32  30.0  2
 BKM  Var_61    H26  C21  C19  O20  -113.31  30.0  3
 BKM  Var_62    H27  C21  C19  O20   135.51  30.0  3
 BKM  Var_63    H37  C31  C29  O28  -118.72  30.0  3
 BKM  Var_64    H38  C31  C29  O28    -1.43  30.0  3
 BKM  Var_65    H37  C31  C29  O30    61.37  30.0  3
 BKM  Var_66    H38  C31  C29  O30   178.66  30.0  3
 BKM  Var_67    H3   C02  C01  H1   -176.19   0.0  2
 BKM  Var_68    H3   C02  C01  H2      2.44   0.0  2

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
 BKM  chir_01  C08  C09  C10  C07  positiv
 BKM  chir_02  C11  C10  C13  C12  positiv
 BKM  chir_03  C15  O16  C14  C17  negativ
 BKM  chir_04  C17  C15  C19  C18  negativ
 BKM  chir_05  C22  O23  C21  C24  positiv
 BKM  chir_06  C24  C22  C25  C26  positiv
 BKM  chir_07  C26  O28  C24  C27  negativ
 BKM  chir_08  C32  O33  C31  C34  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
 BKM  plan-1  C02  0.020
 BKM  plan-1  C03  0.020
 BKM  plan-1  C04  0.020
 BKM  plan-1  C05  0.020
 BKM  plan-1  C43  0.020
 BKM  plan-1  H4   0.020
 BKM  plan-2  C01  0.020
 BKM  plan-2  C02  0.020
 BKM  plan-2  C03  0.020
 BKM  plan-2  H1   0.020
 BKM  plan-2  H2   0.020
 BKM  plan-2  H3   0.020
 BKM  plan-3  C04  0.020
 BKM  plan-3  C05  0.020
 BKM  plan-3  C07  0.020
 BKM  plan-3  O06  0.020
 BKM  plan-4  C17  0.020
 BKM  plan-4  C19  0.020
 BKM  plan-4  C21  0.020
 BKM  plan-4  O20  0.020
 BKM  plan-5  C34  0.020
 BKM  plan-5  C35  0.020
 BKM  plan-5  O36  0.020
 BKM  plan-5  O37  0.020
 BKM  plan-5  H51  0.020
 BKM  plan-6  C38  0.020
 BKM  plan-6  C40  0.020
 BKM  plan-6  O41  0.020
 BKM  plan-6  O42  0.020
 BKM  plan-6  H52  0.020
 BKM  plan-7  C31  0.020
 BKM  plan-7  O28  0.020
 BKM  plan-7  O30  0.020
 BKM  plan-7  C29  0.020
 BKM  plan-8  C32  0.020
 BKM  plan-8  C34  0.020
 BKM  plan-8  C35  0.020
 BKM  plan-8  C38  0.020
 BKM  plan-8  C39  0.020
 BKM  plan-8  C40  0.020

