# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  7 17:57:19 2022
#   Inital geometry file: a 289 line input string
#   Ligand name: [(2~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC(C)C
#
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
 V7B  V7B  "[(2~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate"  ligand  138  58  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V7B
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
 V7B  C10  C  C     0   0.584  231.7349  212.2876  212.6976
 V7B  C20  C  CH2   0  -0.405  224.5209  218.8829  204.8430
 V7B  C22  C  CH3   0  -0.649  222.6203  219.9229  203.5806
 V7B  C28  C  C     0   0.610  229.9436  210.1239  209.3519
 V7B  C11  C  CH2   0  -0.552  231.3953  213.7127  212.3562
 V7B  C16  C  CH2   0  -0.422  227.8305  216.4351  207.8010
 V7B  C19  C  CH2   0  -0.413  225.6788  219.0264  205.8239
 V7B  C23  C  CH3   0  -0.654  224.8410  221.0754  203.6084
 V7B  C29  C  CH2   0  -0.599  229.0397  211.0916  208.6345
 V7B  C30  C  CH2   0  -0.424  228.8212  210.7661  207.1648
 V7B  C31  C  CH2   0  -0.429  228.1884  211.9148  206.3858
 V7B  C32  C  CH2   0  -0.423  226.8204  212.3683  206.8846
 V7B  C34  C  CH2   0  -0.424  224.8139  213.8781  206.4161
 V7B  C35  C  CH2   0  -0.428  224.0767  214.6926  205.3588
 V7B  C36  C  CH2   0  -0.424  222.8264  215.4075  205.8618
 V7B  C37  C  CH2   0  -0.420  221.7239  214.4810  206.3641
 V7B  C38  C  CH2   0  -0.390  220.4562  215.2409  206.7380
 V7B  C39  C  CH1   0  -0.230  219.2700  214.3664  207.1484
 V7B  C41  C  CH3   0  -0.655  219.5546  213.5558  208.4093
 V7B  C43  C  CH1   0   0.236  229.0686  214.4403  219.5069
 V7B  C44  C  CH1   0  -0.002  227.9489  215.3994  219.9025
 V7B  C1   C  CH1   0   0.321  229.0259  211.1460  215.4297
 V7B  C12  C  CH2   0  -0.438  230.6406  213.7732  211.0235
 V7B  C13  C  CH2   0  -0.410  230.2471  215.1806  210.5985
 V7B  C14  C  CH2   0  -0.421  229.3454  215.1498  209.3695
 V7B  C15  C  CH2   0  -0.406  228.8636  216.5200  208.9166
 V7B  C17  C  CH2   0  -0.404  227.3188  217.7917  207.3370
 V7B  C2   C  CH1   0   0.000  228.0792  211.0099  216.6176
 V7B  C21  C  CH1   0  -0.228  223.8776  220.1975  204.4005
 V7B  C3   C  CH1   0  -0.016  227.8826  212.3755  217.2623
 V7B  C33  C  CH2   0  -0.412  226.1370  213.3195  205.9082
 V7B  C4   C  CH1   0   0.024  229.2396  212.9801  217.6150
 V7B  C40  C  CH3   0  -0.648  218.0237  215.2243  207.3451
 V7B  C45  C  CH1   0  -0.027  228.2740  216.8125  219.4358
 V7B  C46  C  CH1   0   0.049  229.6479  217.2239  219.9591
 V7B  C47  C  CH1   0  -0.005  230.6902  216.1981  219.5143
 V7B  C48  C  CH2   0  -0.182  232.0840  216.4035  220.0945
 V7B  C5   C  CH1   0  -0.017  230.1062  213.0376  216.3547
 V7B  C6   C  CH2   0  -0.193  231.4885  213.6105  216.5828
 V7B  C7   C  CH2   0  -0.193  229.3563  209.6972  213.5480
 V7B  C8   C  CH1   0  -0.052  230.6574  210.1527  212.9057
 V7B  C9   C  CH2   0  -0.216  230.8218  209.6151  211.4919
 V7B  O1   O  O2    0  -0.491  229.3109  209.8840  214.9432
 V7B  O10  O  O     0  -0.440  230.6942  209.3410  208.8281
 V7B  O2   O  OH1   0  -0.667  226.8725  210.4758  216.1402
 V7B  O3   O  OH1   0  -0.689  227.0596  212.2033  218.3884
 V7B  O4   O  O2    0  -0.515  229.0562  214.2866  218.1205
 V7B  O49  O  OH1   0  -0.673  226.7376  214.9224  219.3502
 V7B  O5   O  OH1   0  -0.666  232.1433  212.8935  217.5995
 V7B  O50  O  OH1   0  -0.672  227.3394  217.7506  219.9248
 V7B  O51  O  OH1   0  -0.662  230.0097  218.4928  219.4831
 V7B  O52  O  O2    0  -0.499  230.2970  214.9105  219.9679
 V7B  O6   O  O2    0  -0.496  230.2373  211.7243  215.8447
 V7B  O7   O  O2    0  -0.458  230.6223  211.5770  212.8697
 V7B  O9   O  O     0  -0.438  232.8434  211.8206  212.7646
 V7B  H1   H  HCH2  0   0.221  223.7509  218.2570  205.3079
 V7B  H2   H  HCH2  0   0.200  224.8583  218.3326  203.9557
 V7B  H3   H  HCH3  0   0.221  221.9009  219.3224  204.1404
 V7B  H4   H  HCH3  0   0.222  222.1241  220.8497  203.2873
 V7B  H5   H  HCH3  0   0.210  222.8664  219.3769  202.6665
 V7B  H6   H  HCH2  0   0.256  232.3168  214.2933  212.3093
 V7B  H7   H  HCH2  0   0.267  230.7737  214.1390  213.1493
 V7B  H8   H  HCH2  0   0.211  226.9829  215.8308  208.1462
 V7B  H9   H  HCH2  0   0.209  228.2533  215.8938  206.9470
 V7B  H10  H  HCH2  0   0.216  225.3768  217.1037  206.7323
 V7B  H11  H  HCH2  0   0.205  226.5583  217.0996  205.4455
 V7B  H12  H  HCH2  0   0.211  226.4992  219.5896  205.3692
 V7B  H13  H  HCH2  0   0.203  225.3488  219.6153  206.6875
 V7B  H14  H  HCH3  0   0.226  225.7292  221.3431  204.1818
 V7B  H15  H  HCH3  0   0.209  225.1729  220.5617  202.7024
 V7B  H16  H  HCH3  0   0.222  224.3602  222.0061  203.3016
 V7B  H17  H  HCH2  0   0.281  229.5069  212.0795  208.7307
 V7B  H18  H  HCH2  0   0.271  228.0932  211.1657  209.1745
 V7B  H19  H  HCH2  0   0.225  228.1944  209.8740  207.0770
 V7B  H20  H  HCH2  0   0.233  229.7771  210.5183  206.6995
 V7B  H21  H  HCH2  0   0.214  228.8702  212.7726  206.3898
 V7B  H22  H  HCH2  0   0.222  228.0991  211.6061  205.3396
 V7B  H23  H  HCH2  0   0.215  226.9187  212.8580  207.8598
 V7B  H24  H  HCH2  0   0.209  226.1778  211.4954  207.0456
 V7B  H25  H  HCH2  0   0.209  224.9996  214.5055  207.2959
 V7B  H26  H  HCH2  0   0.213  224.1818  213.0530  206.7600
 V7B  H27  H  HCH2  0   0.208  223.8067  214.0375  204.5229
 V7B  H28  H  HCH2  0   0.219  224.7624  215.4395  204.9454
 V7B  H29  H  HCH2  0   0.207  223.1035  216.1068  206.6591
 V7B  H30  H  HCH2  0   0.212  222.4252  216.0241  205.0506
 V7B  H31  H  HCH2  0   0.202  221.4911  213.7446  205.5860
 V7B  H32  H  HCH2  0   0.218  222.0865  213.9119  207.2240
 V7B  H33  H  HCH2  0   0.201  220.6771  215.9445  207.5503
 V7B  H34  H  HCH2  0   0.209  220.1551  215.8554  205.8821
 V7B  H35  H  HCH1  0   0.206  219.0746  213.6635  206.3292
 V7B  H36  H  HCH3  0   0.222  218.6916  212.9480  208.6868
 V7B  H37  H  HCH3  0   0.226  220.4018  212.8803  208.2861
 V7B  H38  H  HCH3  0   0.209  219.7758  214.2165  209.2516
 V7B  H39  H  HCH1  0   0.250  228.9242  213.4762  220.0067
 V7B  H40  H  HCH1  0   0.241  227.8969  215.3992  220.9988
 V7B  H41  H  HCH1  0   0.192  228.5466  211.7763  214.6599
 V7B  H42  H  HCH2  0   0.233  229.7340  213.1697  211.0950
 V7B  H43  H  HCH2  0   0.228  231.2521  213.3168  210.2385
 V7B  H44  H  HCH2  0   0.216  231.1400  215.7802  210.3967
 V7B  H45  H  HCH2  0   0.212  229.7193  215.6758  211.4204
 V7B  H46  H  HCH2  0   0.209  228.4752  214.5214  209.5912
 V7B  H47  H  HCH2  0   0.212  229.8688  214.6548  208.5436
 V7B  H48  H  HCH2  0   0.209  229.7169  217.1232  208.5884
 V7B  H49  H  HCH2  0   0.206  228.4271  217.0509  209.7697
 V7B  H50  H  HCH2  0   0.206  228.1491  218.3752  206.9244
 V7B  H51  H  HCH2  0   0.204  226.9543  218.3569  208.2021
 V7B  H52  H  HCH1  0   0.213  228.5516  210.3407  217.3555
 V7B  H53  H  HCH1  0   0.206  223.5801  220.7452  205.3034
 V7B  H54  H  HCH1  0   0.209  227.4012  213.0391  216.5248
 V7B  H55  H  HCH2  0   0.208  225.9683  212.7945  204.9613
 V7B  H56  H  HCH2  0   0.210  226.8125  214.1506  205.6745
 V7B  H57  H  HCH1  0   0.237  229.7376  212.3440  218.3574
 V7B  H58  H  HCH3  0   0.221  217.7760  215.7844  206.4415
 V7B  H59  H  HCH3  0   0.222  217.1566  214.6157  207.6074
 V7B  H60  H  HCH3  0   0.210  218.1755  215.9468  208.1510
 V7B  H61  H  HCH1  0   0.224  228.3029  216.8341  218.3373
 V7B  H62  H  HCH1  0   0.201  229.6131  217.2099  221.0622
 V7B  H63  H  HCH1  0   0.231  230.7674  216.2161  218.4183
 V7B  H64  H  HCH2  0   0.196  232.0047  216.5854  221.1753
 V7B  H65  H  HCH2  0   0.210  232.6312  215.4597  219.9678
 V7B  H66  H  HCH1  0   0.230  229.6138  213.6859  215.6109
 V7B  H67  H  HCH2  0   0.220  232.0401  213.5696  215.6334
 V7B  H68  H  HCH2  0   0.218  231.3757  214.6710  216.8326
 V7B  H69  H  HCH2  0   0.233  228.5026  210.1785  213.0574
 V7B  H70  H  HCH2  0   0.252  229.2603  208.6215  213.3897
 V7B  H71  H  HCH1  0   0.270  231.4995  209.7894  213.5023
 V7B  H72  H  HCH2  0   0.261  230.6796  208.5313  211.4889
 V7B  H73  H  HCH2  0   0.262  231.8281  209.8183  211.1208
 V7B  H74  H  HOH1  0   0.450  226.2371  210.4916  216.8638
 V7B  H75  H  HOH1  0   0.456  226.7710  213.0771  218.6968
 V7B  H76  H  HOH1  0   0.468  226.0115  215.1530  219.9378
 V7B  H77  H  HOH1  0   0.457  232.9561  213.3561  217.8206
 V7B  H78  H  HOH1  0   0.458  226.5804  217.7754  219.3349
 V7B  H79  H  HOH1  0   0.446  229.2700  219.0852  219.6576
 V7B  H80  H  HOH1  0   0.454  233.6164  217.5345  219.7829
 V7B  O8   O  O2    0  -0.457  229.8522  210.2661  210.6733
 V7B  O53  O  OH1   0  -0.661  232.7272  217.4595  219.4262
 V7B  C18  C  CH2   0  -0.423  226.2049  217.6807  206.3052

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
 V7B  C22  C21  single  1.526  0.020  1.526
 V7B  C23  C21  single  1.525  0.020  1.525
 V7B  C21  C20  single  1.529  0.020  1.529
 V7B  C20  C19  single  1.524  0.020  1.524
 V7B  C19  C18  single  1.523  0.020  1.523
 V7B  C18  C17  single  1.522  0.020  1.522
 V7B  C17  C16  single  1.522  0.020  1.522
 V7B  C16  C15  single  1.523  0.020  1.523
 V7B  C35  C36  single  1.526  0.020  1.526
 V7B  C35  C34  single  1.525  0.020  1.525
 V7B  C37  C36  single  1.525  0.020  1.525
 V7B  C37  C38  single  1.525  0.020  1.525
 V7B  C33  C34  single  1.523  0.020  1.523
 V7B  C33  C32  single  1.525  0.020  1.525
 V7B  C31  C30  single  1.525  0.020  1.525
 V7B  C31  C32  single  1.525  0.020  1.525
 V7B  C39  C41  single  1.526  0.020  1.526
 V7B  C39  C38  single  1.530  0.020  1.530
 V7B  C39  C40  single  1.526  0.020  1.526
 V7B  C15  C14  single  1.521  0.020  1.521
 V7B  C30  C29  single  1.521  0.020  1.521
 V7B  C14  C13  single  1.525  0.020  1.525
 V7B  C13  C12  single  1.522  0.020  1.522
 V7B  C29  C28  single  1.506  0.020  1.506
 V7B  O10  C28  double  1.204  0.020  1.204
 V7B  C28  O8   single  1.332  0.020  1.332
 V7B  C12  C11  single  1.533  0.020  1.533
 V7B  O8   C9   single  1.426  0.020  1.426
 V7B  C11  C10  single  1.504  0.020  1.504
 V7B  C9   C8   single  1.521  0.020  1.521
 V7B  O7   C10  single  1.331  0.020  1.331
 V7B  O7   C8   single  1.425  0.020  1.425
 V7B  C10  O9   double  1.205  0.020  1.205
 V7B  C8   C7   single  1.521  0.020  1.521
 V7B  C7   O1   single  1.408  0.020  1.408
 V7B  O1   C1   single  1.382  0.020  1.382
 V7B  C1   O6   single  1.405  0.020  1.405
 V7B  C1   C2   single  1.525  0.020  1.525
 V7B  O2   C2   single  1.403  0.020  1.403
 V7B  O6   C5   single  1.415  0.020  1.415
 V7B  C2   C3   single  1.523  0.020  1.523
 V7B  C5   C6   single  1.514  0.020  1.514
 V7B  C5   C4   single  1.531  0.020  1.531
 V7B  C3   C4   single  1.527  0.020  1.527
 V7B  C3   O3   single  1.405  0.020  1.405
 V7B  C6   O5   single  1.406  0.020  1.406
 V7B  C4   O4   single  1.413  0.020  1.413
 V7B  O4   C43  single  1.395  0.020  1.395
 V7B  C43  O52  single  1.394  0.020  1.394
 V7B  C43  C44  single  1.526  0.020  1.526
 V7B  O49  C44  single  1.414  0.020  1.414
 V7B  O52  C47  single  1.421  0.020  1.421
 V7B  C47  C48  single  1.524  0.020  1.524
 V7B  C47  C46  single  1.529  0.020  1.529
 V7B  C44  C45  single  1.523  0.020  1.523
 V7B  O53  C48  single  1.405  0.020  1.405
 V7B  C45  C46  single  1.527  0.020  1.527
 V7B  C45  O50  single  1.412  0.020  1.412
 V7B  C46  O51  single  1.403  0.020  1.403
 V7B  C20  H1   single  0.970  0.020  1.090
 V7B  C20  H2   single  0.970  0.020  1.090
 V7B  C22  H3   single  0.970  0.020  1.090
 V7B  C22  H4   single  0.970  0.020  1.090
 V7B  C22  H5   single  0.970  0.020  1.090
 V7B  C11  H6   single  0.970  0.020  1.090
 V7B  C11  H7   single  0.970  0.020  1.090
 V7B  C16  H8   single  0.970  0.020  1.090
 V7B  C16  H9   single  0.970  0.020  1.090
 V7B  C18  H10  single  0.970  0.020  1.090
 V7B  C18  H11  single  0.970  0.020  1.090
 V7B  C19  H12  single  0.970  0.020  1.090
 V7B  C19  H13  single  0.970  0.020  1.090
 V7B  C23  H14  single  0.970  0.020  1.090
 V7B  C23  H15  single  0.970  0.020  1.090
 V7B  C23  H16  single  0.970  0.020  1.090
 V7B  C29  H17  single  0.970  0.020  1.090
 V7B  C29  H18  single  0.970  0.020  1.090
 V7B  C30  H19  single  0.970  0.020  1.090
 V7B  C30  H20  single  0.970  0.020  1.090
 V7B  C31  H21  single  0.970  0.020  1.090
 V7B  C31  H22  single  0.970  0.020  1.090
 V7B  C32  H23  single  0.970  0.020  1.090
 V7B  C32  H24  single  0.970  0.020  1.090
 V7B  C34  H25  single  0.970  0.020  1.090
 V7B  C34  H26  single  0.970  0.020  1.090
 V7B  C35  H27  single  0.970  0.020  1.090
 V7B  C35  H28  single  0.970  0.020  1.090
 V7B  C36  H29  single  0.970  0.020  1.090
 V7B  C36  H30  single  0.970  0.020  1.090
 V7B  C37  H31  single  0.970  0.020  1.090
 V7B  C37  H32  single  0.970  0.020  1.090
 V7B  C38  H33  single  0.970  0.020  1.090
 V7B  C38  H34  single  0.970  0.020  1.090
 V7B  C39  H35  single  0.970  0.020  1.090
 V7B  C41  H36  single  0.970  0.020  1.090
 V7B  C41  H37  single  0.970  0.020  1.090
 V7B  C41  H38  single  0.970  0.020  1.090
 V7B  C43  H39  single  0.970  0.020  1.090
 V7B  C44  H40  single  0.970  0.020  1.090
 V7B  C1   H41  single  0.970  0.020  1.090
 V7B  C12  H42  single  0.970  0.020  1.090
 V7B  C12  H43  single  0.970  0.020  1.090
 V7B  C13  H44  single  0.970  0.020  1.090
 V7B  C13  H45  single  0.970  0.020  1.090
 V7B  C14  H46  single  0.970  0.020  1.090
 V7B  C14  H47  single  0.970  0.020  1.090
 V7B  C15  H48  single  0.970  0.020  1.090
 V7B  C15  H49  single  0.970  0.020  1.090
 V7B  C17  H50  single  0.970  0.020  1.090
 V7B  C17  H51  single  0.970  0.020  1.090
 V7B  C2   H52  single  0.970  0.020  1.090
 V7B  C21  H53  single  0.970  0.020  1.090
 V7B  C3   H54  single  0.970  0.020  1.090
 V7B  C33  H55  single  0.970  0.020  1.090
 V7B  C33  H56  single  0.970  0.020  1.090
 V7B  C4   H57  single  0.970  0.020  1.090
 V7B  C40  H58  single  0.970  0.020  1.090
 V7B  C40  H59  single  0.970  0.020  1.090
 V7B  C40  H60  single  0.970  0.020  1.090
 V7B  C45  H61  single  0.970  0.020  1.090
 V7B  C46  H62  single  0.970  0.020  1.090
 V7B  C47  H63  single  0.970  0.020  1.090
 V7B  C48  H64  single  0.970  0.020  1.090
 V7B  C48  H65  single  0.970  0.020  1.090
 V7B  C5   H66  single  0.970  0.020  1.090
 V7B  C6   H67  single  0.970  0.020  1.090
 V7B  C6   H68  single  0.970  0.020  1.090
 V7B  C7   H69  single  0.970  0.020  1.090
 V7B  C7   H70  single  0.970  0.020  1.090
 V7B  C8   H71  single  0.970  0.020  1.090
 V7B  C9   H72  single  0.970  0.020  1.090
 V7B  C9   H73  single  0.970  0.020  1.090
 V7B  O2   H74  single  0.850  0.020  0.980
 V7B  O3   H75  single  0.850  0.020  0.980
 V7B  O49  H76  single  0.850  0.020  0.980
 V7B  O5   H77  single  0.850  0.020  0.980
 V7B  O50  H78  single  0.850  0.020  0.980
 V7B  O51  H79  single  0.850  0.020  0.980
 V7B  O53  H80  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
 V7B  O9   C10  O7   123.70  3.000
 V7B  O9   C10  C11  125.99  3.000
 V7B  O7   C10  C11  110.26  3.000
 V7B  H2   C20  H1   105.82  3.000
 V7B  H2   C20  C21  109.05  3.000
 V7B  H1   C20  C21  108.56  3.000
 V7B  H2   C20  C19  109.51  3.000
 V7B  H1   C20  C19  108.34  3.000
 V7B  C21  C20  C19  115.14  3.000
 V7B  H5   C22  H4   107.57  3.000
 V7B  H5   C22  H3   107.61  3.000
 V7B  H4   C22  H3   107.77  3.000
 V7B  H5   C22  C21  110.72  3.000
 V7B  H4   C22  C21  111.48  3.000
 V7B  H3   C22  C21  111.50  3.000
 V7B  O8   C28  O10  122.93  3.000
 V7B  O8   C28  C29  111.27  3.000
 V7B  O10  C28  C29  125.77  3.000
 V7B  H7   C11  H6   107.69  3.000
 V7B  H7   C11  C12  109.58  3.000
 V7B  H6   C11  C12  110.96  3.000
 V7B  H7   C11  C10  109.45  3.000
 V7B  H6   C11  C10  108.88  3.000
 V7B  C12  C11  C10  110.24  3.000
 V7B  H9   C16  H8   105.73  3.000
 V7B  H9   C16  C17  109.41  3.000
 V7B  H8   C16  C17  109.10  3.000
 V7B  H9   C16  C15  109.68  3.000
 V7B  H8   C16  C15  108.93  3.000
 V7B  C17  C16  C15  113.68  3.000
 V7B  H13  C19  H12  106.06  3.000
 V7B  H13  C19  C18  109.25  3.000
 V7B  H12  C19  C18  109.10  3.000
 V7B  H13  C19  C20  109.20  3.000
 V7B  H12  C19  C20  110.53  3.000
 V7B  C18  C19  C20  112.49  3.000
 V7B  H16  C23  H15  107.55  3.000
 V7B  H16  C23  H14  107.29  3.000
 V7B  H15  C23  H14  107.69  3.000
 V7B  H16  C23  C21  111.01  3.000
 V7B  H15  C23  C21  110.59  3.000
 V7B  H14  C23  C21  112.50  3.000
 V7B  H18  C29  H17  105.34  3.000
 V7B  H18  C29  C30  111.58  3.000
 V7B  H17  C29  C30  109.79  3.000
 V7B  H18  C29  C28  109.16  3.000
 V7B  H17  C29  C28  106.34  3.000
 V7B  C30  C29  C28  114.14  3.000
 V7B  H20  C30  H19  106.41  3.000
 V7B  H20  C30  C31  108.45  3.000
 V7B  H19  C30  C31  109.60  3.000
 V7B  H20  C30  C29  109.55  3.000
 V7B  H19  C30  C29  109.53  3.000
 V7B  C31  C30  C29  113.07  3.000
 V7B  H22  C31  H21  105.96  3.000
 V7B  H22  C31  C32  108.86  3.000
 V7B  H21  C31  C32  108.91  3.000
 V7B  H22  C31  C30  108.04  3.000
 V7B  H21  C31  C30  109.24  3.000
 V7B  C32  C31  C30  115.41  3.000
 V7B  H24  C32  H23  106.13  3.000
 V7B  H24  C32  C33  109.15  3.000
 V7B  H23  C32  C33  109.34  3.000
 V7B  H24  C32  C31  109.71  3.000
 V7B  H23  C32  C31  110.09  3.000
 V7B  C33  C32  C31  112.22  3.000
 V7B  H26  C34  H25  106.08  3.000
 V7B  H26  C34  C33  109.26  3.000
 V7B  H25  C34  C33  109.28  3.000
 V7B  H26  C34  C35  109.96  3.000
 V7B  H25  C34  C35  109.43  3.000
 V7B  C33  C34  C35  112.62  3.000
 V7B  H28  C35  H27  105.91  3.000
 V7B  H28  C35  C36  108.55  3.000
 V7B  H27  C35  C36  109.25  3.000
 V7B  H28  C35  C34  108.87  3.000
 V7B  H27  C35  C34  109.19  3.000
 V7B  C36  C35  C34  114.70  3.000
 V7B  H30  C36  H29  105.79  3.000
 V7B  H30  C36  C37  108.73  3.000
 V7B  H29  C36  C37  109.31  3.000
 V7B  H30  C36  C35  108.65  3.000
 V7B  H29  C36  C35  109.37  3.000
 V7B  C37  C36  C35  114.60  3.000
 V7B  H32  C37  H31  106.21  3.000
 V7B  H32  C37  C38  110.02  3.000
 V7B  H31  C37  C38  109.41  3.000
 V7B  H32  C37  C36  109.61  3.000
 V7B  H31  C37  C36  109.14  3.000
 V7B  C38  C37  C36  112.27  3.000
 V7B  H34  C38  H33  105.91  3.000
 V7B  H34  C38  C39  108.48  3.000
 V7B  H33  C38  C39  108.91  3.000
 V7B  H34  C38  C37  108.44  3.000
 V7B  H33  C38  C37  109.50  3.000
 V7B  C39  C38  C37  115.19  3.000
 V7B  H35  C39  C40  108.12  3.000
 V7B  H35  C39  C41  108.05  3.000
 V7B  C40  C39  C41  110.16  3.000
 V7B  H35  C39  C38  107.70  3.000
 V7B  C40  C39  C38  110.28  3.000
 V7B  C41  C39  C38  112.38  3.000
 V7B  H38  C41  H37  107.71  3.000
 V7B  H38  C41  H36  107.50  3.000
 V7B  H37  C41  H36  107.34  3.000
 V7B  H38  C41  C39  110.69  3.000
 V7B  H37  C41  C39  112.37  3.000
 V7B  H36  C41  C39  111.01  3.000
 V7B  H39  C43  O52  105.20  3.000
 V7B  H39  C43  O4   110.81  3.000
 V7B  O52  C43  O4   111.95  3.000
 V7B  H39  C43  C44  109.76  3.000
 V7B  O52  C43  C44  110.42  3.000
 V7B  O4   C43  C44  108.68  3.000
 V7B  H40  C44  O49  110.45  3.000
 V7B  H40  C44  C45  108.44  3.000
 V7B  O49  C44  C45  112.09  3.000
 V7B  H40  C44  C43  107.06  3.000
 V7B  C45  C44  C43  110.30  3.000
 V7B  O49  C44  C43  108.37  3.000
 V7B  H41  C1   O6   110.19  3.000
 V7B  H41  C1   O1   111.43  3.000
 V7B  O6   C1   O1   107.58  3.000
 V7B  H41  C1   C2   108.93  3.000
 V7B  O6   C1   C2   109.99  3.000
 V7B  O1   C1   C2   108.70  3.000
 V7B  H43  C12  H42  106.28  3.000
 V7B  H43  C12  C13  109.25  3.000
 V7B  H42  C12  C13  108.35  3.000
 V7B  H43  C12  C11  109.39  3.000
 V7B  H42  C12  C11  109.28  3.000
 V7B  C13  C12  C11  114.00  3.000
 V7B  H45  C13  H44  106.49  3.000
 V7B  H45  C13  C14  109.21  3.000
 V7B  H44  C13  C14  110.18  3.000
 V7B  H45  C13  C12  109.46  3.000
 V7B  H44  C13  C12  110.32  3.000
 V7B  C14  C13  C12  111.07  3.000
 V7B  H47  C14  H46  105.82  3.000
 V7B  H47  C14  C15  109.49  3.000
 V7B  H46  C14  C15  108.98  3.000
 V7B  H47  C14  C13  109.52  3.000
 V7B  H46  C14  C13  108.55  3.000
 V7B  C15  C14  C13  114.15  3.000
 V7B  H49  C15  H48  106.08  3.000
 V7B  H49  C15  C14  109.32  3.000
 V7B  H48  C15  C14  109.78  3.000
 V7B  H49  C15  C16  109.10  3.000
 V7B  H48  C15  C16  109.86  3.000
 V7B  C14  C15  C16  112.50  3.000
 V7B  H51  C17  H50  105.95  3.000
 V7B  H51  C17  C18  109.22  3.000
 V7B  H50  C17  C18  109.77  3.000
 V7B  H51  C17  C16  109.32  3.000
 V7B  H50  C17  C16  109.55  3.000
 V7B  C18  C17  C16  112.81  3.000
 V7B  H52  C2   O2   111.42  3.000
 V7B  H52  C2   C3   108.44  3.000
 V7B  O2   C2   C3   111.98  3.000
 V7B  H52  C2   C1   108.03  3.000
 V7B  C3   C2   C1   109.26  3.000
 V7B  O2   C2   C1   107.63  3.000
 V7B  H53  C21  C23  108.14  3.000
 V7B  H53  C21  C22  107.98  3.000
 V7B  C23  C21  C22  110.18  3.000
 V7B  H53  C21  C20  107.77  3.000
 V7B  C23  C21  C20  112.30  3.000
 V7B  C22  C21  C20  110.33  3.000
 V7B  H54  C3   O3   110.73  3.000
 V7B  H54  C3   C4   107.71  3.000
 V7B  O3   C3   C4   112.57  3.000
 V7B  H54  C3   C2   108.23  3.000
 V7B  O3   C3   C2   107.75  3.000
 V7B  C4   C3   C2   109.76  3.000
 V7B  H56  C33  H55  105.89  3.000
 V7B  H56  C33  C34  109.16  3.000
 V7B  H55  C33  C34  109.27  3.000
 V7B  H56  C33  C32  109.47  3.000
 V7B  H55  C33  C32  108.87  3.000
 V7B  C34  C33  C32  113.86  3.000
 V7B  H57  C4   O4   110.67  3.000
 V7B  H57  C4   C5   108.78  3.000
 V7B  O4   C4   C5   109.48  3.000
 V7B  H57  C4   C3   109.27  3.000
 V7B  O4   C4   C3   109.47  3.000
 V7B  C5   C4   C3   109.14  3.000
 V7B  H60  C40  H59  107.56  3.000
 V7B  H60  C40  H58  107.62  3.000
 V7B  H59  C40  H58  107.74  3.000
 V7B  H60  C40  C39  110.69  3.000
 V7B  H59  C40  C39  111.50  3.000
 V7B  H58  C40  C39  111.54  3.000
 V7B  H61  C45  O50  110.53  3.000
 V7B  H61  C45  C46  108.28  3.000
 V7B  O50  C45  C46  107.34  3.000
 V7B  H61  C45  C44  109.27  3.000
 V7B  O50  C45  C44  111.66  3.000
 V7B  C46  C45  C44  109.70  3.000
 V7B  H62  C46  O51  111.02  3.000
 V7B  H62  C46  C47  107.69  3.000
 V7B  O51  C46  C47  109.42  3.000
 V7B  H62  C46  C45  108.10  3.000
 V7B  O51  C46  C45  111.08  3.000
 V7B  C47  C46  C45  109.45  3.000
 V7B  H63  C47  O52  110.66  3.000
 V7B  H63  C47  C48  108.26  3.000
 V7B  O52  C47  C48  104.70  3.000
 V7B  H63  C47  C46  109.09  3.000
 V7B  C48  C47  C46  114.99  3.000
 V7B  O52  C47  C46  109.06  3.000
 V7B  H65  C48  H64  106.95  3.000
 V7B  H65  C48  O53  111.28  3.000
 V7B  H64  C48  O53  112.11  3.000
 V7B  H65  C48  C47  107.22  3.000
 V7B  H64  C48  C47  109.32  3.000
 V7B  O53  C48  C47  109.81  3.000
 V7B  H66  C5   O6   110.12  3.000
 V7B  H66  C5   C6   106.67  3.000
 V7B  O6   C5   C6   108.73  3.000
 V7B  H66  C5   C4   108.94  3.000
 V7B  C6   C5   C4   114.03  3.000
 V7B  O6   C5   C4   108.33  3.000
 V7B  H68  C6   H67  106.54  3.000
 V7B  H68  C6   O5   112.13  3.000
 V7B  H67  C6   O5   111.84  3.000
 V7B  H68  C6   C5   107.87  3.000
 V7B  H67  C6   C5   108.31  3.000
 V7B  O5   C6   C5   109.95  3.000
 V7B  H70  C7   H69  107.42  3.000
 V7B  H70  C7   O1   105.76  3.000
 V7B  H69  C7   O1   111.11  3.000
 V7B  H70  C7   C8   108.00  3.000
 V7B  H69  C7   C8   110.23  3.000
 V7B  O1   C7   C8   113.97  3.000
 V7B  H71  C8   O7   111.38  3.000
 V7B  H71  C8   C9   107.83  3.000
 V7B  O7   C8   C9   109.41  3.000
 V7B  H71  C8   C7   109.19  3.000
 V7B  O7   C8   C7   106.79  3.000
 V7B  C9   C8   C7   112.28  3.000
 V7B  H73  C9   H72  107.67  3.000
 V7B  H73  C9   O8   110.29  3.000
 V7B  H72  C9   O8   111.26  3.000
 V7B  H73  C9   C8   110.47  3.000
 V7B  H72  C9   C8   109.81  3.000
 V7B  O8   C9   C8   107.37  3.000
 V7B  C7   O1   C1   118.45  3.000
 V7B  H74  O2   C2   107.79  3.000
 V7B  H75  O3   C3   108.57  3.000
 V7B  C4   O4   C43  117.15  3.000
 V7B  H76  O49  C44  109.09  3.000
 V7B  H77  O5   C6   108.35  3.000
 V7B  H78  O50  C45  109.10  3.000
 V7B  H79  O51  C46  107.25  3.000
 V7B  C47  O52  C43  116.37  3.000
 V7B  C5   O6   C1   114.12  3.000
 V7B  C8   O7   C10  121.07  3.000
 V7B  C9   O8   C28  118.29  3.000
 V7B  H80  O53  C48  107.79  3.000
 V7B  H11  C18  H10  105.67  3.000
 V7B  H11  C18  C17  109.52  3.000
 V7B  H10  C18  C17  109.10  3.000
 V7B  H11  C18  C19  109.39  3.000
 V7B  H10  C18  C19  109.12  3.000
 V7B  C17  C18  C19  113.74  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
 V7B  Var_01   C8   C7   O1   C1     79.83  30.0  1
 V7B  Var_02   H69  C7   O1   C1    -45.43  30.0  1
 V7B  Var_03   H70  C7   O1   C1   -161.69  30.0  1
 V7B  Var_04   C13  C12  C11  C10   179.69  30.0  2
 V7B  Var_05   C17  C18  C19  C20  -177.26  30.0  3
 V7B  Var_06   C19  C20  C21  C22  -172.20  30.0  3
 V7B  Var_07   C31  C30  C29  C28  -166.36  30.0  1
 V7B  Var_08   C8   C9   O8   C28   169.14  30.0  3
 V7B  Var_09   C14  C13  C12  C11  -172.45  30.0  1
 V7B  Var_10   C8   O7   C10  C11   165.91  30.0  2
 V7B  Var_11   C19  C18  C17  C16  -179.88  30.0  2
 V7B  Var_12   C13  C14  C15  C16  -172.77  30.0  3
 V7B  Var_13   C21  C20  C19  C18   175.65  30.0  2
 V7B  Var_14   C15  C16  C17  C18  -175.20  30.0  3
 V7B  Var_15   C23  C21  C20  C19    64.46  30.0  1
 V7B  Var_16   C32  C31  C30  C29   -59.73  30.0  1
 V7B  Var_17   C9   O8   C28  C29  -168.06  30.0  3
 V7B  Var_18   C33  C32  C31  C30  -168.86  30.0  3
 V7B  Var_19   O10  C28  C29  C30    16.80  30.0  3
 V7B  Var_20   O8   C28  C29  C30  -165.43  30.0  3
 V7B  Var_21   C34  C33  C32  C31  -175.67  30.0  1
 V7B  Var_22   C35  C34  C33  C32  -173.27  30.0  3
 V7B  Var_23   C37  C36  C35  C34   -62.81  30.0  3
 V7B  Var_24   C38  C37  C36  C35  -174.96  30.0  2
 V7B  Var_25   C33  C34  C35  C36  -173.29  30.0  3
 V7B  Var_26   C39  C38  C37  C36   175.49  30.0  3
 V7B  Var_27   C41  C39  C38  C37    63.04  30.0  2
 V7B  Var_28   C40  C39  C38  C37  -173.63  30.0  2
 V7B  Var_29   C15  C14  C13  C12   177.67  30.0  2
 V7B  Var_30   O7   C10  C11  C12   -63.14  30.0  3
 V7B  Var_31   O9   C10  C11  C12   114.39  30.0  3
 V7B  Var_32   C17  C16  C15  C14   179.39  30.0  2
 V7B  Var_33   O9   C10  O7   C8    -11.68  30.0  3
 V7B  Var_34   O10  C28  O8   C9      9.79  30.0  1
 V7B  Var_35   H42  C12  C11  C10    58.30  30.0  2
 V7B  Var_36   H43  C12  C11  C10   -57.68  30.0  2
 V7B  Var_37   H3   C22  C21  C20    57.29  30.0  3
 V7B  Var_38   H4   C22  C21  C20   177.80  30.0  3
 V7B  Var_39   H5   C22  C21  C20   -62.49  30.0  3
 V7B  Var_40   H14  C23  C21  C20   -59.88  30.0  3
 V7B  Var_41   H15  C23  C21  C20    60.58  30.0  3
 V7B  Var_42   H16  C23  C21  C20   179.88  30.0  3
 V7B  Var_43   H10  C18  C19  C20   -55.21  30.0  3
 V7B  Var_44   H11  C18  C19  C20    59.94  30.0  3
 V7B  Var_45   H14  C23  C21  C22   176.70  30.0  3
 V7B  Var_46   H15  C23  C21  C22   -62.84  30.0  3
 V7B  Var_47   H16  C23  C21  C22    56.46  30.0  3
 V7B  Var_48   H1   C20  C21  C22   -50.59  30.0  3
 V7B  Var_49   H2   C20  C21  C22    64.26  30.0  3
 V7B  Var_50   H19  C30  C29  C28    71.10  30.0  1
 V7B  Var_51   H20  C30  C29  C28   -45.27  30.0  1
 V7B  Var_52   H72  C9   O8   C28   -70.68  30.0  3
 V7B  Var_53   H73  C9   O8   C28    48.73  30.0  3
 V7B  Var_54   H44  C13  C12  C11    65.08  30.0  1
 V7B  Var_55   H45  C13  C12  C11   -51.78  30.0  1
 V7B  Var_56   H10  C18  C17  C16    58.06  30.0  2
 V7B  Var_57   H11  C18  C17  C16   -57.15  30.0  2
 V7B  Var_58   H46  C14  C15  C16   -51.25  30.0  3
 V7B  Var_59   H47  C14  C15  C16    64.06  30.0  3
 V7B  Var_60   H1   C20  C19  C18    53.92  30.0  2
 V7B  Var_61   H2   C20  C19  C18   -61.05  30.0  2
 V7B  Var_62   H8   C16  C17  C18   -53.41  30.0  3
 V7B  Var_63   H9   C16  C17  C18    61.81  30.0  3
 V7B  Var_64   H53  C21  C20  C19   -54.53  30.0  1
 V7B  Var_65   H50  C17  C18  C19   -57.41  30.0  3
 V7B  Var_66   H51  C17  C18  C19    58.34  30.0  3
 V7B  Var_67   H3   C22  C21  C23  -178.15  30.0  3
 V7B  Var_68   H4   C22  C21  C23   -57.64  30.0  3
 V7B  Var_69   H5   C22  C21  C23    62.07  30.0  3
 V7B  Var_70   H1   C20  C21  C23  -173.92  30.0  3
 V7B  Var_71   H2   C20  C21  C23   -59.07  30.0  3
 V7B  Var_72   H21  C31  C30  C29    63.35  30.0  1
 V7B  Var_73   H22  C31  C30  C29   178.19  30.0  1
 V7B  Var_74   H23  C32  C31  C30    69.11  30.0  3
 V7B  Var_75   H24  C32  C31  C30   -47.34  30.0  3
 V7B  Var_76   H17  C29  C30  C31   -47.09  30.0  3
 V7B  Var_77   H18  C29  C30  C31    69.31  30.0  3
 V7B  Var_78   H55  C33  C32  C31    62.15  30.0  1
 V7B  Var_79   H56  C33  C32  C31   -53.18  30.0  1
 V7B  Var_80   H25  C34  C33  C32    64.89  30.0  3
 V7B  Var_81   H26  C34  C33  C32   -50.78  30.0  3
 V7B  Var_82   H19  C30  C31  C32    62.78  30.0  3
 V7B  Var_83   H20  C30  C31  C32   178.57  30.0  3
 V7B  Var_84   H29  C36  C35  C34    60.32  30.0  3
 V7B  Var_85   H30  C36  C35  C34   175.35  30.0  3
 V7B  Var_86   H23  C32  C33  C34   -53.21  30.0  3
 V7B  Var_87   H24  C32  C33  C34    62.49  30.0  3
 V7B  Var_88   H31  C37  C36  C35   -53.48  30.0  2
 V7B  Var_89   H32  C37  C36  C35    62.45  30.0  2
 V7B  Var_90   H55  C33  C34  C35   -51.31  30.0  1
 V7B  Var_91   H56  C33  C34  C35    64.07  30.0  1
 V7B  Var_92   H25  C34  C35  C36   -51.54  30.0  3
 V7B  Var_93   H26  C34  C35  C36    64.61  30.0  3
 V7B  Var_94   H33  C38  C37  C36   -61.38  30.0  3
 V7B  Var_95   H34  C38  C37  C36    53.75  30.0  3
 V7B  Var_96   H27  C35  C36  C37    60.14  30.0  2
 V7B  Var_97   H28  C35  C36  C37   175.19  30.0  2
 V7B  Var_98   H35  C39  C38  C37   -55.85  30.0  2
 V7B  Var_99   H29  C36  C37  C38    61.88  30.0  3
 V7B  Var_100  H30  C36  C37  C38   -53.17  30.0  3
 V7B  Var_101  H36  C41  C39  C38   179.47  30.0  3
 V7B  Var_102  H37  C41  C39  C38   -60.30  30.0  3
 V7B  Var_103  H38  C41  C39  C38    60.17  30.0  3
 V7B  Var_104  H58  C40  C39  C38    57.66  30.0  3
 V7B  Var_105  H59  C40  C39  C38   178.17  30.0  3
 V7B  Var_106  H60  C40  C39  C38   -62.13  30.0  3
 V7B  Var_107  H31  C37  C38  C39    54.17  30.0  2
 V7B  Var_108  H32  C37  C38  C39   -62.15  30.0  2
 V7B  Var_109  H33  C38  C39  C41   -60.40  30.0  3
 V7B  Var_110  H34  C38  C39  C41  -175.23  30.0  3
 V7B  Var_111  H58  C40  C39  C41  -177.72  30.0  3
 V7B  Var_112  H59  C40  C39  C41   -57.22  30.0  3
 V7B  Var_113  H60  C40  C39  C41    62.48  30.0  3
 V7B  Var_114  H46  C14  C13  C12    55.92  30.0  2
 V7B  Var_115  H47  C14  C13  C12   -59.17  30.0  2
 V7B  Var_116  H48  C15  C14  C13    64.56  30.0  1
 V7B  Var_117  H49  C15  C14  C13   -51.41  30.0  1
 V7B  Var_118  H6   C11  C12  C13   -59.62  30.0  3
 V7B  Var_119  H7   C11  C12  C13    59.17  30.0  3
 V7B  Var_120  H8   C16  C15  C14    57.51  30.0  2
 V7B  Var_121  H9   C16  C15  C14   -57.77  30.0  2
 V7B  Var_122  H42  C12  C13  C14   -50.55  30.0  3
 V7B  Var_123  H43  C12  C13  C14    64.84  30.0  3
 V7B  Var_124  H50  C17  C16  C15    62.21  30.0  1
 V7B  Var_125  H51  C17  C16  C15   -53.48  30.0  1
 V7B  Var_126  H44  C13  C14  C15   -59.77  30.0  3
 V7B  Var_127  H45  C13  C14  C15    56.86  30.0  3
 V7B  Var_128  H12  C19  C18  C17    59.71  30.0  1
 V7B  Var_129  H13  C19  C18  C17   -55.82  30.0  1
 V7B  Var_130  H48  C15  C16  C17   -57.99  30.0  3
 V7B  Var_131  H49  C15  C16  C17    57.91  30.0  3
 V7B  Var_132  H12  C19  C20  C21   -62.12  30.0  3
 V7B  Var_133  H13  C19  C20  C21    54.19  30.0  3
 V7B  Var_134  H27  C35  C34  C33    63.72  30.0  1
 V7B  Var_135  H28  C35  C34  C33   -51.47  30.0  1
 V7B  Var_136  H21  C31  C32  C33    67.89  30.0  1
 V7B  Var_137  H22  C31  C32  C33   -47.22  30.0  1
 V7B  Var_138  H36  C41  C39  C40    56.08  30.0  3
 V7B  Var_139  H37  C41  C39  C40   176.30  30.0  3
 V7B  Var_140  H38  C41  C39  C40   -63.22  30.0  3
 V7B  Var_141  H33  C38  C39  C40    62.93  30.0  3
 V7B  Var_142  H34  C38  C39  C40   -51.91  30.0  3
 V7B  Var_143  H17  C29  C28  O10  -104.40  30.0  2
 V7B  Var_144  H18  C29  C28  O10   142.41  30.0  2
 V7B  Var_145  H6   C11  C10  O7    174.93  30.0  1
 V7B  Var_146  H7   C11  C10  O7     57.46  30.0  1
 V7B  Var_147  H17  C29  C28  O8     73.37  30.0  2
 V7B  Var_148  H18  C29  C28  O8    -39.82  30.0  2
 V7B  Var_149  H6   C11  C10  O9     -7.55  30.0  1
 V7B  Var_150  H7   C11  C10  O9   -125.02  30.0  1

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
 V7B  chir_01  C43  O4   O52  C44  negativ
 V7B  chir_02  C44  O49  C43  C45  negativ
 V7B  chir_03  C1   O1   O6   C2   positiv
 V7B  chir_04  C2   O2   C1   C3   negativ
 V7B  chir_05  C3   O3   C2   C4   positiv
 V7B  chir_06  C4   O4   C5   C3   positiv
 V7B  chir_07  C45  O50  C44  C46  positiv
 V7B  chir_08  C46  O51  C45  C47  negativ
 V7B  chir_09  C47  O52  C46  C48  negativ
 V7B  chir_10  C5   O6   C6   C4   positiv
 V7B  chir_11  C8   O7   C9   C7   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
 V7B  plan-1  C28  0.020
 V7B  plan-1  C29  0.020
 V7B  plan-1  O10  0.020
 V7B  plan-1  O8   0.020
 V7B  plan-2  C10  0.020
 V7B  plan-2  C11  0.020
 V7B  plan-2  O7   0.020
 V7B  plan-2  O9   0.020

