# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug  6 15:29:02 2022
#   Inital geometry file: a 284 line input string
#   Ligand name: [(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
#
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
 85R  85R  "[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate"  ligand  133  55  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_85R
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
 85R  C2   C  CH1    0   0.041  162.2513  143.7351  141.0456
 85R  C3   C  CH1    0  -0.043  162.1995  145.0439  141.8202
 85R  C4   C  CH1    0  -0.017  161.4374  144.8145  143.1471
 85R  C5   C  CH1    0  -0.010  160.3882  143.7015  143.0490
 85R  C6   C  CH1    0   0.022  159.7926  143.6336  141.6479
 85R  CA2  C  CH2    0  -0.570  167.3556  142.6709  134.6083
 85R  CA3  C  CH2    0  -0.438  167.3850  143.9581  133.7850
 85R  CA4  C  CH2    0  -0.444  166.3828  144.0081  132.6348
 85R  CA5  C  CH2    0  -0.419  166.6786  143.0210  131.5098
 85R  CA6  C  CH2    0  -0.441  165.6629  143.0517  130.3700
 85R  CA7  C  CH2    0  -0.436  165.6222  144.3691  129.6022
 85R  CA8  C  CH2    0  -0.434  164.5735  144.4168  128.4923
 85R  CA9  C  CH2    0  -0.451  164.6957  143.3293  127.4269
 85R  CAA  C  CH2    0  -0.427  166.0526  143.3072  126.7337
 85R  CAB  C  CH2    0  -0.427  166.1356  142.3457  125.5540
 85R  CAC  C  CH2    0  -0.433  165.9386  140.8815  125.9333
 85R  CAD  C  CH2    0  -0.433  166.3031  139.9057  124.8167
 85R  CAE  C  CH2    0  -0.430  165.5468  140.1173  123.5055
 85R  CAF  C  CH2    0  -0.443  164.0263  140.1007  123.6334
 85R  CAG  C  CH3    0  -0.665  163.4654  138.8048  124.2021
 85R  OA2  O  O      0  -0.443  165.5566  141.2964  135.4146
 85R  CB2  C  CH2    0  -0.589  162.3432  142.3381  132.6424
 85R  CB3  C  CH2    0  -0.438  161.8256  142.7452  131.2738
 85R  CB4  C  CH2    0  -0.409  161.7300  141.5455  130.3408
 85R  CB5  C  CH2    0  -0.438  161.3497  141.9131  128.9133
 85R  CB6  C  CH2    0  -0.419  161.1209  140.6818  128.0436
 85R  CB7  C  CH2    0  -0.443  160.9587  140.9690  126.5539
 85R  CB8  C  CH2    0  -0.451  159.8116  141.9346  126.2159
 85R  CB9  C  CH2    0  -0.434  160.2344  143.3964  126.0093
 85R  CBA  C  CH2    0  -0.427  160.5464  143.7558  124.5572
 85R  CBB  C  CH2    0  -0.449  161.6180  142.8921  123.9017
 85R  CBC  C  CH2    0  -0.421  161.9735  143.3077  122.4673
 85R  CBD  C  CH2    0  -0.438  163.2866  144.0763  122.3481
 85R  CBE  C  CH2    0  -0.417  163.3027  145.4109  123.0854
 85R  CBF  C  CH2    0  -0.419  164.5593  146.2390  122.8310
 85R  CBG  C  CH3    0  -0.674  165.8389  145.6019  123.3567
 85R  OB1  O  O2     0  -0.468  162.9935  143.0443  134.7682
 85R  OB2  O  O      0  -0.443  162.1670  144.6190  133.4084
 85R  P1   P  P      0   1.361  160.1485  142.8072  138.0540
 85R  C1   C  CH1    0   0.028  160.8556  143.2398  140.6201
 85R  O1   O  O2     0  -0.626  160.4676  143.7450  139.3646
 85R  O2   O  OH1    0  -0.657  163.0778  143.7805  139.9134
 85R  O3   O  OH1    0  -0.662  161.5977  146.0306  141.0184
 85R  O4   O  OH1    0  -0.669  162.3091  144.4477  144.1937
 85R  O5   O  OH1    0  -0.674  159.3192  143.9070  143.9469
 85R  O6   O  OH1    0  -0.672  158.7515  142.6898  141.5734
 85R  C7   C  CH2    0  -0.172  161.9500  144.1464  136.6670
 85R  C8   C  CH1    0  -0.054  163.2079  143.9669  135.8395
 85R  C9   C  CH2    0  -0.191  164.3632  143.4259  136.6599
 85R  O11  O  OP    -1  -0.784  160.0285  141.3681  138.4388
 85R  O12  O  O      0  -0.789  159.0781  143.5348  137.3046
 85R  O13  O  O2     0  -0.614  161.5574  142.9072  137.2050
 85R  H1   H  HCH1   0   0.219  162.6345  142.9900  141.7590
 85R  H2   H  HCH1   0   0.226  163.2311  145.3339  142.0798
 85R  H3   H  HCH1   0   0.221  160.9067  145.7474  143.3889
 85R  H4   H  HCH1   0   0.218  160.8814  142.7413  143.2647
 85R  H5   H  HCH1   0   0.208  159.4234  144.6360  141.3871
 85R  H6   H  HCH2   0   0.260  167.5891  141.8012  133.9946
 85R  H7   H  HCH2   0   0.281  168.1377  142.7215  135.3735
 85R  H8   H  HCH2   0   0.232  168.3952  144.0711  133.3824
 85R  H9   H  HCH2   0   0.236  167.2288  144.8136  134.4442
 85R  H10  H  HCH2   0   0.231  166.3807  145.0257  132.2374
 85R  H11  H  HCH2   0   0.218  165.3687  143.8368  133.0121
 85R  H12  H  HCH2   0   0.222  166.7131  142.0047  131.9129
 85R  H13  H  HCH2   0   0.208  167.6791  143.2225  131.1109
 85R  H14  H  HCH2   0   0.223  164.6667  142.8321  130.7698
 85R  H15  H  HCH2   0   0.222  165.8912  142.2352  129.6784
 85R  H16  H  HCH2   0   0.211  166.6157  144.5716  129.1887
 85R  H17  H  HCH2   0   0.224  165.4190  145.1928  130.2921
 85R  H18  H  HCH2   0   0.215  164.6254  145.3958  128.0051
 85R  H19  H  HCH2   0   0.224  163.5771  144.3591  128.9428
 85R  H20  H  HCH2   0   0.223  163.9115  143.4866  126.6762
 85R  H21  H  HCH2   0   0.217  164.4849  142.3519  127.8705
 85R  H22  H  HCH2   0   0.214  166.8334  143.0510  127.4579
 85R  H23  H  HCH2   0   0.218  166.2874  144.3191  126.3862
 85R  H24  H  HCH2   0   0.216  165.3947  142.6370  124.8011
 85R  H25  H  HCH2   0   0.212  167.1133  142.4610  125.0737
 85R  H26  H  HCH2   0   0.215  166.5556  140.6537  126.8094
 85R  H27  H  HCH2   0   0.216  164.9042  140.7133  126.2496
 85R  H28  H  HCH2   0   0.218  166.1432  138.8837  125.1726
 85R  H29  H  HCH2   0   0.216  167.3761  139.9845  124.6141
 85R  H30  H  HCH2   0   0.219  165.8515  141.0677  123.0568
 85R  H31  H  HCH2   0   0.215  165.8547  139.3421  122.7964
 85R  H32  H  HCH2   0   0.225  163.6983  140.9389  124.2539
 85R  H33  H  HCH2   0   0.219  163.5900  140.2815  122.6466
 85R  H34  H  HCH3   0   0.226  162.3748  138.8248  124.2221
 85R  H35  H  HCH3   0   0.214  163.7704  137.9434  123.6042
 85R  H36  H  HCH3   0   0.219  163.8043  138.6322  125.2249
 85R  H37  H  HCH2   0   0.278  161.6864  141.5843  133.0895
 85R  H38  H  HCH2   0   0.270  163.3206  141.8524  132.5537
 85R  H39  H  HCH2   0   0.230  162.4846  143.5003  130.8365
 85R  H40  H  HCH2   0   0.232  160.8424  143.2136  131.3668
 85R  H41  H  HCH2   0   0.213  161.0009  140.8340  130.7441
 85R  H42  H  HCH2   0   0.210  162.6894  141.0163  130.3251
 85R  H43  H  HCH2   0   0.230  162.1431  142.5272  128.4758
 85R  H44  H  HCH2   0   0.213  160.4503  142.5375  128.9196
 85R  H45  H  HCH2   0   0.208  160.2371  140.1490  128.4110
 85R  H46  H  HCH2   0   0.210  161.9642  139.9952  128.1748
 85R  H47  H  HCH2   0   0.222  160.8041  140.0170  126.0383
 85R  H48  H  HCH2   0   0.221  161.9052  141.3638  126.1721
 85R  H49  H  HCH2   0   0.224  159.0629  141.8781  127.0117
 85R  H50  H  HCH2   0   0.223  159.2945  141.5928  125.3139
 85R  H51  H  HCH2   0   0.218  161.1048  143.6211  126.6342
 85R  H52  H  HCH2   0   0.219  159.4392  144.0609  126.3579
 85R  H53  H  HCH2   0   0.219  160.8436  144.8078  124.5068
 85R  H54  H  HCH2   0   0.207  159.6265  143.6762  123.9666
 85R  H55  H  HCH2   0   0.228  161.2815  141.8526  123.9020
 85R  H56  H  HCH2   0   0.218  162.5249  142.9060  124.5181
 85R  H57  H  HCH2   0   0.211  161.1603  143.9065  122.0420
 85R  H58  H  HCH2   0   0.222  162.0433  142.4174  121.8369
 85R  H59  H  HCH2   0   0.219  164.0966  143.4369  122.7164
 85R  H60  H  HCH2   0   0.211  163.5014  144.2561  121.2891
 85R  H61  H  HCH2   0   0.210  163.1953  145.2452  124.1632
 85R  H62  H  HCH2   0   0.211  162.4265  145.9925  122.7808
 85R  H63  H  HCH2   0   0.218  164.4352  147.2212  123.2954
 85R  H64  H  HCH2   0   0.208  164.6564  146.4238  121.7564
 85R  H65  H  HCH3   0   0.226  166.6965  146.2598  123.2109
 85R  H66  H  HCH3   0   0.222  165.7609  145.3952  124.4261
 85R  H67  H  HCH3   0   0.219  166.0651  144.6587  122.8576
 85R  H68  H  HCH1   0   0.228  160.8980  142.1458  140.5875
 85R  H69  H  HOH1   0   0.449  163.9848  143.8971  140.2131
 85R  H70  H  HOH1   0   0.449  161.6166  146.8650  141.4980
 85R  H71  H  HOH1   0   0.451  162.8790  145.1966  144.3967
 85R  H72  H  HOH1   0   0.455  159.6211  143.7053  144.8374
 85R  H73  H  HOH1   0   0.444  158.1098  142.9069  142.2583
 85R  H74  H  HCH2   0   0.220  162.1707  144.8780  137.4522
 85R  H75  H  HCH2   0   0.228  161.1650  144.5768  136.0379
 85R  H76  H  HCH1   0   0.259  163.4858  144.9476  135.4415
 85R  H77  H  HCH2   0   0.259  164.5106  144.0776  137.5202
 85R  H78  H  HCH2   0   0.249  164.1685  142.4169  137.0211
 85R  CA1  C  C      0   0.577  166.0616  142.3863  135.3279
 85R  CB1  C  C      0   0.610  162.4766  143.4739  133.6186
 85R  OA1  O  O2     0  -0.458  165.5731  143.4835  135.9060

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
 85R  CBF  CBG  single  1.523  0.020  1.523
 85R  CBF  CBE  single  1.526  0.020  1.526
 85R  CBC  CBD  single  1.526  0.020  1.526
 85R  CBC  CBB  single  1.535  0.020  1.535
 85R  CBE  CBD  single  1.525  0.020  1.525
 85R  CBB  CBA  single  1.524  0.020  1.524
 85R  CBA  CB9  single  1.528  0.020  1.528
 85R  CB9  CB8  single  1.536  0.020  1.536
 85R  CB8  CB7  single  1.537  0.020  1.537
 85R  CAB  CAA  single  1.524  0.020  1.524
 85R  CAB  CAC  single  1.525  0.020  1.525
 85R  CAA  CA9  single  1.524  0.020  1.524
 85R  CAE  CAD  single  1.528  0.020  1.528
 85R  CAE  CAF  single  1.526  0.020  1.526
 85R  CAD  CAC  single  1.527  0.020  1.527
 85R  CB7  CB6  single  1.526  0.020  1.526
 85R  CAF  CAG  single  1.522  0.020  1.522
 85R  CA9  CA8  single  1.527  0.020  1.527
 85R  CB6  CB5  single  1.525  0.020  1.525
 85R  CA8  CA7  single  1.528  0.020  1.528
 85R  CB5  CB4  single  1.522  0.020  1.522
 85R  CA7  CA6  single  1.525  0.020  1.525
 85R  CA6  CA5  single  1.527  0.020  1.527
 85R  CB4  CB3  single  1.523  0.020  1.523
 85R  CB3  CB2  single  1.519  0.020  1.519
 85R  CA5  CA4  single  1.526  0.020  1.526
 85R  CB2  CB1  single  1.504  0.020  1.504
 85R  CA4  CA3  single  1.526  0.020  1.526
 85R  CA3  CA2  single  1.528  0.020  1.528
 85R  CB1  OB2  double  1.205  0.020  1.205
 85R  CB1  OB1  single  1.332  0.020  1.332
 85R  CA2  CA1  single  1.508  0.020  1.508
 85R  OA2  CA1  double  1.204  0.020  1.204
 85R  OB1  C8   single  1.430  0.020  1.430
 85R  CA1  OA1  single  1.333  0.020  1.333
 85R  C8   C9   single  1.517  0.020  1.517
 85R  C8   C7   single  1.516  0.020  1.516
 85R  OA1  C9   single  1.427  0.020  1.427
 85R  C7   O13  single  1.407  0.020  1.407
 85R  O13  P1   single  1.648  0.020  1.648
 85R  O12  P1   deloc   1.496  0.020  1.496
 85R  P1   O11  deloc   1.494  0.020  1.494
 85R  P1   O1   single  1.643  0.020  1.643
 85R  O1   C1   single  1.408  0.020  1.408
 85R  C1   C2   single  1.541  0.020  1.541
 85R  C1   C6   single  1.530  0.020  1.530
 85R  O2   C2   single  1.402  0.020  1.402
 85R  C2   C3   single  1.522  0.020  1.522
 85R  O6   C6   single  1.407  0.020  1.407
 85R  C6   C5   single  1.524  0.020  1.524
 85R  C5   C4   single  1.533  0.020  1.533
 85R  C5   O5   single  1.411  0.020  1.411
 85R  C3   C4   single  1.547  0.020  1.547
 85R  C3   O3   single  1.407  0.020  1.407
 85R  C4   O4   single  1.411  0.020  1.411
 85R  C2   H1   single  0.970  0.020  1.090
 85R  C3   H2   single  0.970  0.020  1.090
 85R  C4   H3   single  0.970  0.020  1.090
 85R  C5   H4   single  0.970  0.020  1.090
 85R  C6   H5   single  0.970  0.020  1.090
 85R  CA2  H6   single  0.970  0.020  1.090
 85R  CA2  H7   single  0.970  0.020  1.090
 85R  CA3  H8   single  0.970  0.020  1.090
 85R  CA3  H9   single  0.970  0.020  1.090
 85R  CA4  H10  single  0.970  0.020  1.090
 85R  CA4  H11  single  0.970  0.020  1.090
 85R  CA5  H12  single  0.970  0.020  1.090
 85R  CA5  H13  single  0.970  0.020  1.090
 85R  CA6  H14  single  0.970  0.020  1.090
 85R  CA6  H15  single  0.970  0.020  1.090
 85R  CA7  H16  single  0.970  0.020  1.090
 85R  CA7  H17  single  0.970  0.020  1.090
 85R  CA8  H18  single  0.970  0.020  1.090
 85R  CA8  H19  single  0.970  0.020  1.090
 85R  CA9  H20  single  0.970  0.020  1.090
 85R  CA9  H21  single  0.970  0.020  1.090
 85R  CAA  H22  single  0.970  0.020  1.090
 85R  CAA  H23  single  0.970  0.020  1.090
 85R  CAB  H24  single  0.970  0.020  1.090
 85R  CAB  H25  single  0.970  0.020  1.090
 85R  CAC  H26  single  0.970  0.020  1.090
 85R  CAC  H27  single  0.970  0.020  1.090
 85R  CAD  H28  single  0.970  0.020  1.090
 85R  CAD  H29  single  0.970  0.020  1.090
 85R  CAE  H30  single  0.970  0.020  1.090
 85R  CAE  H31  single  0.970  0.020  1.090
 85R  CAF  H32  single  0.970  0.020  1.090
 85R  CAF  H33  single  0.970  0.020  1.090
 85R  CAG  H34  single  0.970  0.020  1.090
 85R  CAG  H35  single  0.970  0.020  1.090
 85R  CAG  H36  single  0.970  0.020  1.090
 85R  CB2  H37  single  0.970  0.020  1.090
 85R  CB2  H38  single  0.970  0.020  1.090
 85R  CB3  H39  single  0.970  0.020  1.090
 85R  CB3  H40  single  0.970  0.020  1.090
 85R  CB4  H41  single  0.970  0.020  1.090
 85R  CB4  H42  single  0.970  0.020  1.090
 85R  CB5  H43  single  0.970  0.020  1.090
 85R  CB5  H44  single  0.970  0.020  1.090
 85R  CB6  H45  single  0.970  0.020  1.090
 85R  CB6  H46  single  0.970  0.020  1.090
 85R  CB7  H47  single  0.970  0.020  1.090
 85R  CB7  H48  single  0.970  0.020  1.090
 85R  CB8  H49  single  0.970  0.020  1.090
 85R  CB8  H50  single  0.970  0.020  1.090
 85R  CB9  H51  single  0.970  0.020  1.090
 85R  CB9  H52  single  0.970  0.020  1.090
 85R  CBA  H53  single  0.970  0.020  1.090
 85R  CBA  H54  single  0.970  0.020  1.090
 85R  CBB  H55  single  0.970  0.020  1.090
 85R  CBB  H56  single  0.970  0.020  1.090
 85R  CBC  H57  single  0.970  0.020  1.090
 85R  CBC  H58  single  0.970  0.020  1.090
 85R  CBD  H59  single  0.970  0.020  1.090
 85R  CBD  H60  single  0.970  0.020  1.090
 85R  CBE  H61  single  0.970  0.020  1.090
 85R  CBE  H62  single  0.970  0.020  1.090
 85R  CBF  H63  single  0.970  0.020  1.090
 85R  CBF  H64  single  0.970  0.020  1.090
 85R  CBG  H65  single  0.970  0.020  1.090
 85R  CBG  H66  single  0.970  0.020  1.090
 85R  CBG  H67  single  0.970  0.020  1.090
 85R  C1   H68  single  0.970  0.020  1.090
 85R  O2   H69  single  0.850  0.020  0.980
 85R  O3   H70  single  0.850  0.020  0.980
 85R  O4   H71  single  0.850  0.020  0.980
 85R  O5   H72  single  0.850  0.020  0.980
 85R  O6   H73  single  0.850  0.020  0.980
 85R  C7   H74  single  0.970  0.020  1.090
 85R  C7   H75  single  0.970  0.020  1.090
 85R  C8   H76  single  0.970  0.020  1.090
 85R  C9   H77  single  0.970  0.020  1.090
 85R  C9   H78  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
 85R  H1   C2   O2   109.88  3.000
 85R  H1   C2   C1   106.07  3.000
 85R  O2   C2   C1   108.74  3.000
 85R  H1   C2   C3   105.32  3.000
 85R  O2   C2   C3   113.78  3.000
 85R  C1   C2   C3   112.72  3.000
 85R  H2   C3   O3   110.49  3.000
 85R  H2   C3   C4   107.33  3.000
 85R  O3   C3   C4   112.47  3.000
 85R  H2   C3   C2   108.32  3.000
 85R  O3   C3   C2   109.13  3.000
 85R  C4   C3   C2   109.01  3.000
 85R  H3   C4   O4   110.82  3.000
 85R  H3   C4   C5   107.44  3.000
 85R  O4   C4   C5   106.36  3.000
 85R  H3   C4   C3   107.48  3.000
 85R  O4   C4   C3   111.74  3.000
 85R  C5   C4   C3   112.95  3.000
 85R  H4   C5   O5   109.99  3.000
 85R  H4   C5   C6   108.44  3.000
 85R  O5   C5   C6   107.18  3.000
 85R  H4   C5   C4   108.31  3.000
 85R  O5   C5   C4   111.85  3.000
 85R  C6   C5   C4   111.02  3.000
 85R  H5   C6   O6   110.51  3.000
 85R  H5   C6   C1   107.97  3.000
 85R  O6   C6   C1   107.81  3.000
 85R  H5   C6   C5   107.97  3.000
 85R  O6   C6   C5   111.57  3.000
 85R  C1   C6   C5   110.95  3.000
 85R  H7   CA2  H6   106.10  3.000
 85R  H7   CA2  CA3  108.88  3.000
 85R  H6   CA2  CA3  111.39  3.000
 85R  H7   CA2  CA1  106.75  3.000
 85R  H6   CA2  CA1  107.58  3.000
 85R  CA3  CA2  CA1  115.64  3.000
 85R  H9   CA3  H8   105.88  3.000
 85R  H9   CA3  CA4  109.60  3.000
 85R  H8   CA3  CA4  109.01  3.000
 85R  H9   CA3  CA2  109.40  3.000
 85R  H8   CA3  CA2  107.65  3.000
 85R  CA4  CA3  CA2  114.89  3.000
 85R  H11  CA4  H10  105.61  3.000
 85R  H11  CA4  CA5  109.41  3.000
 85R  H10  CA4  CA5  109.56  3.000
 85R  H11  CA4  CA3  110.07  3.000
 85R  H10  CA4  CA3  107.81  3.000
 85R  CA5  CA4  CA3  114.03  3.000
 85R  H13  CA5  H12  106.03  3.000
 85R  H13  CA5  CA6  109.39  3.000
 85R  H12  CA5  CA6  108.35  3.000
 85R  H13  CA5  CA4  109.05  3.000
 85R  H12  CA5  CA4  109.60  3.000
 85R  CA6  CA5  CA4  114.11  3.000
 85R  H15  CA6  H14  105.71  3.000
 85R  H15  CA6  CA7  109.38  3.000
 85R  H14  CA6  CA7  109.42  3.000
 85R  H15  CA6  CA5  108.54  3.000
 85R  H14  CA6  CA5  109.17  3.000
 85R  CA7  CA6  CA5  114.26  3.000
 85R  H17  CA7  H16  105.52  3.000
 85R  H17  CA7  CA8  107.90  3.000
 85R  H16  CA7  CA8  110.04  3.000
 85R  H17  CA7  CA6  109.75  3.000
 85R  H16  CA7  CA6  109.00  3.000
 85R  CA8  CA7  CA6  114.27  3.000
 85R  H19  CA8  H18  105.86  3.000
 85R  H19  CA8  CA9  108.80  3.000
 85R  H18  CA8  CA9  108.82  3.000
 85R  H19  CA8  CA7  108.91  3.000
 85R  H18  CA8  CA7  108.58  3.000
 85R  CA9  CA8  CA7  115.44  3.000
 85R  H21  CA9  H20  105.54  3.000
 85R  H21  CA9  CAA  110.06  3.000
 85R  H20  CA9  CAA  109.11  3.000
 85R  H21  CA9  CA8  109.75  3.000
 85R  H20  CA9  CA8  108.55  3.000
 85R  CAA  CA9  CA8  113.51  3.000
 85R  H23  CAA  H22  105.84  3.000
 85R  H23  CAA  CAB  109.00  3.000
 85R  H22  CAA  CAB  108.99  3.000
 85R  H23  CAA  CA9  108.77  3.000
 85R  H22  CAA  CA9  109.72  3.000
 85R  CAB  CAA  CA9  114.19  3.000
 85R  H25  CAB  H24  105.92  3.000
 85R  H25  CAB  CAC  108.98  3.000
 85R  H24  CAB  CAC  109.80  3.000
 85R  H25  CAB  CAA  108.76  3.000
 85R  H24  CAB  CAA  109.10  3.000
 85R  CAC  CAB  CAA  113.96  3.000
 85R  H27  CAC  H26  105.62  3.000
 85R  H27  CAC  CAD  109.79  3.000
 85R  H26  CAC  CAD  108.51  3.000
 85R  H27  CAC  CAB  109.96  3.000
 85R  H26  CAC  CAB  109.01  3.000
 85R  CAD  CAC  CAB  113.62  3.000
 85R  H29  CAD  H28  105.71  3.000
 85R  H29  CAD  CAE  108.44  3.000
 85R  H28  CAD  CAE  109.64  3.000
 85R  H29  CAD  CAC  108.86  3.000
 85R  H28  CAD  CAC  108.92  3.000
 85R  CAE  CAD  CAC  114.88  3.000
 85R  H31  CAE  H30  105.73  3.000
 85R  H31  CAE  CAF  109.07  3.000
 85R  H30  CAE  CAF  108.74  3.000
 85R  H31  CAE  CAD  108.57  3.000
 85R  H30  CAE  CAD  109.52  3.000
 85R  CAF  CAE  CAD  114.81  3.000
 85R  H33  CAF  H32  105.40  3.000
 85R  H33  CAF  CAG  109.31  3.000
 85R  H32  CAF  CAG  109.28  3.000
 85R  H33  CAF  CAE  108.66  3.000
 85R  H32  CAF  CAE  109.76  3.000
 85R  CAG  CAF  CAE  114.06  3.000
 85R  H36  CAG  H35  107.56  3.000
 85R  H36  CAG  H34  107.23  3.000
 85R  H35  CAG  H34  107.68  3.000
 85R  H36  CAG  CAF  111.73  3.000
 85R  H35  CAG  CAF  111.35  3.000
 85R  H34  CAG  CAF  111.07  3.000
 85R  H38  CB2  H37  105.24  3.000
 85R  H38  CB2  CB3  110.49  3.000
 85R  H37  CB2  CB3  110.37  3.000
 85R  H38  CB2  CB1  107.97  3.000
 85R  H37  CB2  CB1  107.94  3.000
 85R  CB3  CB2  CB1  114.38  3.000
 85R  H40  CB3  H39  106.27  3.000
 85R  H40  CB3  CB4  109.47  3.000
 85R  H39  CB3  CB4  109.69  3.000
 85R  H40  CB3  CB2  110.17  3.000
 85R  H39  CB3  CB2  109.88  3.000
 85R  CB4  CB3  CB2  111.24  3.000
 85R  H42  CB4  H41  105.92  3.000
 85R  H42  CB4  CB5  108.78  3.000
 85R  H41  CB4  CB5  109.62  3.000
 85R  H42  CB4  CB3  109.53  3.000
 85R  H41  CB4  CB3  109.14  3.000
 85R  CB5  CB4  CB3  113.57  3.000
 85R  H44  CB5  H43  106.14  3.000
 85R  H44  CB5  CB6  109.91  3.000
 85R  H43  CB5  CB6  109.50  3.000
 85R  H44  CB5  CB4  109.72  3.000
 85R  H43  CB5  CB4  109.22  3.000
 85R  CB6  CB5  CB4  112.16  3.000
 85R  H46  CB6  H45  106.03  3.000
 85R  H46  CB6  CB7  108.47  3.000
 85R  H45  CB6  CB7  109.46  3.000
 85R  H46  CB6  CB5  108.81  3.000
 85R  H45  CB6  CB5  108.82  3.000
 85R  CB7  CB6  CB5  114.88  3.000
 85R  H48  CB7  H47  105.77  3.000
 85R  H48  CB7  CB8  110.01  3.000
 85R  H47  CB7  CB8  109.73  3.000
 85R  H48  CB7  CB6  108.46  3.000
 85R  H47  CB7  CB6  108.15  3.000
 85R  CB8  CB7  CB6  114.35  3.000
 85R  H50  CB8  H49  105.07  3.000
 85R  H50  CB8  CB9  108.45  3.000
 85R  H49  CB8  CB9  109.60  3.000
 85R  H50  CB8  CB7  109.74  3.000
 85R  H49  CB8  CB7  108.56  3.000
 85R  CB9  CB8  CB7  114.96  3.000
 85R  H52  CB9  H51  105.75  3.000
 85R  H52  CB9  CBA  107.97  3.000
 85R  H51  CB9  CBA  109.38  3.000
 85R  H52  CB9  CB8  109.59  3.000
 85R  H51  CB9  CB8  109.73  3.000
 85R  CBA  CB9  CB8  114.07  3.000
 85R  H54  CBA  H53  105.83  3.000
 85R  H54  CBA  CBB  108.49  3.000
 85R  H53  CBA  CBB  109.51  3.000
 85R  H54  CBA  CB9  108.88  3.000
 85R  H53  CBA  CB9  108.98  3.000
 85R  CBB  CBA  CB9  114.76  3.000
 85R  H56  CBB  H55  105.45  3.000
 85R  H56  CBB  CBC  109.28  3.000
 85R  H55  CBB  CBC  109.22  3.000
 85R  H56  CBB  CBA  109.42  3.000
 85R  H55  CBB  CBA  108.81  3.000
 85R  CBC  CBB  CBA  114.28  3.000
 85R  H58  CBC  H57  105.58  3.000
 85R  H58  CBC  CBD  108.08  3.000
 85R  H57  CBC  CBD  109.45  3.000
 85R  H58  CBC  CBB  109.46  3.000
 85R  H57  CBC  CBB  109.80  3.000
 85R  CBD  CBC  CBB  114.12  3.000
 85R  H60  CBD  H59  106.00  3.000
 85R  H60  CBD  CBE  108.77  3.000
 85R  H59  CBD  CBE  109.90  3.000
 85R  H60  CBD  CBC  109.08  3.000
 85R  H59  CBD  CBC  108.41  3.000
 85R  CBE  CBD  CBC  114.34  3.000
 85R  H62  CBE  H61  105.99  3.000
 85R  H62  CBE  CBF  108.92  3.000
 85R  H61  CBE  CBF  109.07  3.000
 85R  H62  CBE  CBD  108.79  3.000
 85R  H61  CBE  CBD  110.01  3.000
 85R  CBF  CBE  CBD  113.76  3.000
 85R  H64  CBF  H63  105.98  3.000
 85R  H64  CBF  CBG  109.57  3.000
 85R  H63  CBF  CBG  108.94  3.000
 85R  H64  CBF  CBE  109.16  3.000
 85R  H63  CBF  CBE  108.85  3.000
 85R  CBG  CBF  CBE  114.03  3.000
 85R  H67  CBG  H66  107.42  3.000
 85R  H67  CBG  H65  107.30  3.000
 85R  H66  CBG  H65  107.53  3.000
 85R  H67  CBG  CBF  112.21  3.000
 85R  H66  CBG  CBF  110.93  3.000
 85R  H65  CBG  CBF  111.23  3.000
 85R  C8   OB1  CB1  119.79  3.000
 85R  O13  P1   O12  108.92  3.000
 85R  O12  P1   O11  122.68  3.000
 85R  O13  P1   O11  105.06  3.000
 85R  O11  P1   O1   111.09  3.000
 85R  O12  P1   O1   105.13  3.000
 85R  O13  P1   O1   102.14  3.000
 85R  H68  C1   O1   110.03  3.000
 85R  H68  C1   C6   107.70  3.000
 85R  O1   C1   C6   108.37  3.000
 85R  H68  C1   C2   107.11  3.000
 85R  C6   C1   C2   111.16  3.000
 85R  O1   C1   C2   112.36  3.000
 85R  C1   O1   P1   124.06  3.000
 85R  H69  O2   C2   107.94  3.000
 85R  H70  O3   C3   108.40  3.000
 85R  H71  O4   C4   108.67  3.000
 85R  H72  O5   C5   108.71  3.000
 85R  H73  O6   C6   107.70  3.000
 85R  H75  C7   H74  107.10  3.000
 85R  H75  C7   O13  111.48  3.000
 85R  H74  C7   O13  111.73  3.000
 85R  H75  C7   C8   109.14  3.000
 85R  H74  C7   C8   107.64  3.000
 85R  O13  C7   C8   109.63  3.000
 85R  H76  C8   C9   108.85  3.000
 85R  H76  C8   C7   107.64  3.000
 85R  C9   C8   C7   112.27  3.000
 85R  H76  C8   OB1  110.11  3.000
 85R  C7   C8   OB1  111.15  3.000
 85R  C9   C8   OB1  106.82  3.000
 85R  H78  C9   H77  108.45  3.000
 85R  H78  C9   C8   111.94  3.000
 85R  H77  C9   C8   108.47  3.000
 85R  H78  C9   OA1  111.36  3.000
 85R  H77  C9   OA1  106.16  3.000
 85R  C8   C9   OA1  110.23  3.000
 85R  C7   O13  P1   119.27  3.000
 85R  OA2  CA1  OA1  124.05  3.000
 85R  OA1  CA1  CA2  111.48  3.000
 85R  OA2  CA1  CA2  124.41  3.000
 85R  OB2  CB1  OB1  123.85  3.000
 85R  OB1  CB1  CB2  110.57  3.000
 85R  OB2  CB1  CB2  125.58  3.000
 85R  C9   OA1  CA1  120.45  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
 85R  Var_01   O13  P1   O1   C1    -99.08  30.0  2
 85R  Var_02   O12  P1   O1   C1    147.23  30.0  2
 85R  Var_03   O11  P1   O1   C1     12.50  30.0  2
 85R  Var_04   CA4  CA3  CA2  CA1   -62.33  30.0  2
 85R  Var_05   C8   C9   OA1  CA1  -101.62  30.0  3
 85R  Var_06   CA5  CA4  CA3  CA2   -67.63  30.0  1
 85R  Var_07   C9   OA1  CA1  CA2  -178.91  30.0  3
 85R  Var_08   CA6  CA5  CA4  CA3   178.94  30.0  1
 85R  Var_09   OA2  CA1  CA2  CA3   139.38  30.0  3
 85R  Var_10   OA1  CA1  CA2  CA3   -43.26  30.0  3
 85R  Var_11   CA7  CA6  CA5  CA4    64.32  30.0  1
 85R  Var_12   CA8  CA7  CA6  CA5  -178.04  30.0  1
 85R  Var_13   CA9  CA8  CA7  CA6   -57.48  30.0  2
 85R  Var_14   CAA  CA9  CA8  CA7   -56.87  30.0  1
 85R  Var_15   CAB  CAA  CA9  CA8  -172.86  30.0  2
 85R  Var_16   CAC  CAB  CAA  CA9   -62.84  30.0  1
 85R  Var_17   CAD  CAC  CAB  CAA  -168.13  30.0  3
 85R  Var_18   CAE  CAD  CAC  CAB   -57.14  30.0  2
 85R  Var_19   CAF  CAE  CAD  CAC   -55.30  30.0  1
 85R  Var_20   CAG  CAF  CAE  CAD   -58.98  30.0  3
 85R  Var_21   C9   OA1  CA1  OA2    -1.54  30.0  3
 85R  Var_22   CB4  CB3  CB2  CB1   179.51  30.0  1
 85R  Var_23   CB5  CB4  CB3  CB2  -174.22  30.0  3
 85R  Var_24   C8   OB1  CB1  CB2   179.91  30.0  3
 85R  Var_25   CB6  CB5  CB4  CB3  -174.04  30.0  2
 85R  Var_26   OB2  CB1  CB2  CB3     2.80  30.0  3
 85R  Var_27   OB1  CB1  CB2  CB3  -177.08  30.0  3
 85R  Var_28   CB7  CB6  CB5  CB4  -170.58  30.0  1
 85R  Var_29   CB8  CB7  CB6  CB5   -57.55  30.0  2
 85R  Var_30   CB9  CB8  CB7  CB6    97.46  30.0  2
 85R  Var_31   CBA  CB9  CB8  CB7    92.23  30.0  2
 85R  Var_32   CBB  CBA  CB9  CB8   -56.40  30.0  2
 85R  Var_33   CBC  CBB  CBA  CB9  -177.05  30.0  1
 85R  Var_34   CBD  CBC  CBB  CBA   102.85  30.0  2
 85R  Var_35   CBE  CBD  CBC  CBB   -62.75  30.0  3
 85R  Var_36   CBF  CBE  CBD  CBC  -173.53  30.0  2
 85R  Var_37   CBG  CBF  CBE  CBD   -64.90  30.0  1
 85R  Var_38   C8   OB1  CB1  OB2     0.02  30.0  3
 85R  Var_39   C8   C7   O13  P1   -175.38  30.0  1
 85R  Var_40   C7   O13  P1   O1    -65.41  30.0  2
 85R  Var_41   O12  P1   O13  C7     45.44  30.0  3
 85R  Var_42   O11  P1   O13  C7    178.55  30.0  3
 85R  Var_43   H8   CA3  CA2  CA1   176.03  30.0  2
 85R  Var_44   H9   CA3  CA2  CA1    61.42  30.0  2
 85R  Var_45   H77  C9   OA1  CA1   141.10  30.0  3
 85R  Var_46   H78  C9   OA1  CA1    23.24  30.0  3
 85R  Var_47   H10  CA4  CA3  CA2   170.48  30.0  1
 85R  Var_48   H11  CA4  CA3  CA2    55.75  30.0  1
 85R  Var_49   H12  CA5  CA4  CA3    57.25  30.0  1
 85R  Var_50   H13  CA5  CA4  CA3   -58.42  30.0  1
 85R  Var_51   H14  CA6  CA5  CA4   -58.56  30.0  1
 85R  Var_52   H15  CA6  CA5  CA4  -173.33  30.0  1
 85R  Var_53   H6   CA2  CA3  CA4    60.88  30.0  3
 85R  Var_54   H7   CA2  CA3  CA4   177.54  30.0  3
 85R  Var_55   H16  CA7  CA6  CA5    58.40  30.0  1
 85R  Var_56   H17  CA7  CA6  CA5   -56.70  30.0  1
 85R  Var_57   H8   CA3  CA4  CA5    53.27  30.0  3
 85R  Var_58   H9   CA3  CA4  CA5   168.73  30.0  3
 85R  Var_59   H18  CA8  CA7  CA6  -179.95  30.0  2
 85R  Var_60   H19  CA8  CA7  CA6    65.22  30.0  2
 85R  Var_61   H10  CA4  CA5  CA6   -60.13  30.0  3
 85R  Var_62   H11  CA4  CA5  CA6    55.21  30.0  3
 85R  Var_63   H20  CA9  CA8  CA7  -178.36  30.0  1
 85R  Var_64   H21  CA9  CA8  CA7    66.75  30.0  1
 85R  Var_65   H12  CA5  CA6  CA7  -173.29  30.0  3
 85R  Var_66   H13  CA5  CA6  CA7   -58.13  30.0  3
 85R  Var_67   H22  CAA  CA9  CA8    64.46  30.0  2
 85R  Var_68   H23  CAA  CA9  CA8   -50.89  30.0  2
 85R  Var_69   H14  CA6  CA7  CA8   -55.30  30.0  3
 85R  Var_70   H15  CA6  CA7  CA8    60.07  30.0  3
 85R  Var_71   H24  CAB  CAA  CA9    60.27  30.0  1
 85R  Var_72   H25  CAB  CAA  CA9   175.37  30.0  1
 85R  Var_73   H16  CA7  CA8  CA9    65.52  30.0  3
 85R  Var_74   H17  CA7  CA8  CA9  -179.83  30.0  3
 85R  Var_75   H26  CAC  CAB  CAA   -46.99  30.0  3
 85R  Var_76   H27  CAC  CAB  CAA    68.36  30.0  3
 85R  Var_77   H18  CA8  CA9  CAA    65.47  30.0  3
 85R  Var_78   H19  CA8  CA9  CAA  -179.63  30.0  3
 85R  Var_79   H20  CA9  CAA  CAB   -51.68  30.0  3
 85R  Var_80   H21  CA9  CAA  CAB    63.68  30.0  3
 85R  Var_81   H28  CAD  CAC  CAB   179.45  30.0  2
 85R  Var_82   H29  CAD  CAC  CAB    64.65  30.0  2
 85R  Var_83   H22  CAA  CAB  CAC    60.23  30.0  3
 85R  Var_84   H23  CAA  CAB  CAC   175.31  30.0  3
 85R  Var_85   H30  CAE  CAD  CAC    67.35  30.0  1
 85R  Var_86   H31  CAE  CAD  CAC  -177.66  30.0  1
 85R  Var_87   H32  CAF  CAE  CAD    64.02  30.0  3
 85R  Var_88   H33  CAF  CAE  CAD   178.81  30.0  3
 85R  Var_89   H24  CAB  CAC  CAD    69.15  30.0  1
 85R  Var_90   H25  CAB  CAC  CAD   -46.46  30.0  1
 85R  Var_91   H26  CAC  CAD  CAE  -178.57  30.0  3
 85R  Var_92   H27  CAC  CAD  CAE    66.46  30.0  3
 85R  Var_93   H34  CAG  CAF  CAE  -176.93  30.0  3
 85R  Var_94   H35  CAG  CAF  CAE   -56.93  30.0  3
 85R  Var_95   H36  CAG  CAF  CAE    63.37  30.0  3
 85R  Var_96   H28  CAD  CAE  CAF    67.72  30.0  3
 85R  Var_97   H29  CAD  CAE  CAF  -177.32  30.0  3
 85R  Var_98   H30  CAE  CAF  CAG   177.95  30.0  1
 85R  Var_99   H31  CAE  CAF  CAG    63.10  30.0  1
 85R  Var_100  H6   CA2  CA1  OA1  -168.45  30.0  1
 85R  Var_101  H7   CA2  CA1  OA1    78.03  30.0  1
 85R  Var_102  H6   CA2  CA1  OA2    14.19  30.0  1
 85R  Var_103  H7   CA2  CA1  OA2   -99.33  30.0  1
 85R  Var_104  H39  CB3  CB2  CB1    57.84  30.0  1
 85R  Var_105  H40  CB3  CB2  CB1   -58.91  30.0  1
 85R  Var_106  H41  CB4  CB3  CB2    63.14  30.0  3
 85R  Var_107  H42  CB4  CB3  CB2   -52.40  30.0  3
 85R  Var_108  H43  CB5  CB4  CB3    64.37  30.0  2
 85R  Var_109  H44  CB5  CB4  CB3   -51.58  30.0  2
 85R  Var_110  H45  CB6  CB5  CB4    66.32  30.0  1
 85R  Var_111  H46  CB6  CB5  CB4   -48.79  30.0  1
 85R  Var_112  H37  CB2  CB3  CB4   -58.55  30.0  3
 85R  Var_113  H38  CB2  CB3  CB4    57.44  30.0  3
 85R  Var_114  H47  CB7  CB6  CB5   179.87  30.0  2
 85R  Var_115  H48  CB7  CB6  CB5    65.61  30.0  2
 85R  Var_116  H39  CB3  CB4  CB5   -52.45  30.0  3
 85R  Var_117  H40  CB3  CB4  CB5    63.79  30.0  3
 85R  Var_118  H49  CB8  CB7  CB6   -25.67  30.0  2
 85R  Var_119  H50  CB8  CB7  CB6  -139.99  30.0  2
 85R  Var_120  H41  CB4  CB5  CB6   -51.67  30.0  3
 85R  Var_121  H42  CB4  CB5  CB6    63.72  30.0  3
 85R  Var_122  H51  CB9  CB8  CB7   -30.88  30.0  2
 85R  Var_123  H52  CB9  CB8  CB7  -146.59  30.0  2
 85R  Var_124  H43  CB5  CB6  CB7   -49.15  30.0  3
 85R  Var_125  H44  CB5  CB6  CB7    67.07  30.0  3
 85R  Var_126  H53  CBA  CB9  CB8  -179.61  30.0  2
 85R  Var_127  H54  CBA  CB9  CB8    65.40  30.0  2
 85R  Var_128  H45  CB6  CB7  CB8    65.20  30.0  3
 85R  Var_129  H46  CB6  CB7  CB8  -179.53  30.0  3
 85R  Var_130  H55  CBB  CBA  CB9    60.60  30.0  1
 85R  Var_131  H56  CBB  CBA  CB9   -54.15  30.0  1
 85R  Var_132  H47  CB7  CB8  CB9  -140.83  30.0  3
 85R  Var_133  H48  CB7  CB8  CB9   -24.86  30.0  3
 85R  Var_134  H57  CBC  CBB  CBA   -20.44  30.0  2
 85R  Var_135  H58  CBC  CBB  CBA  -135.90  30.0  2
 85R  Var_136  H49  CB8  CB9  CBA  -145.20  30.0  3
 85R  Var_137  H50  CB8  CB9  CBA   -31.00  30.0  3
 85R  Var_138  H59  CBD  CBC  CBB    60.24  30.0  3
 85R  Var_139  H60  CBD  CBC  CBB   175.24  30.0  3
 85R  Var_140  H51  CB9  CBA  CBB    66.90  30.0  3
 85R  Var_141  H52  CB9  CBA  CBB  -178.48  30.0  3
 85R  Var_142  H61  CBE  CBD  CBC    63.77  30.0  2
 85R  Var_143  H62  CBE  CBD  CBC   -51.92  30.0  2
 85R  Var_144  H53  CBA  CBB  CBC   -54.13  30.0  3
 85R  Var_145  H54  CBA  CBB  CBC    60.94  30.0  3
 85R  Var_146  H55  CBB  CBC  CBD  -135.02  30.0  3
 85R  Var_147  H56  CBB  CBC  CBD   -20.13  30.0  3
 85R  Var_148  H63  CBF  CBE  CBD   173.25  30.0  1
 85R  Var_149  H64  CBF  CBE  CBD    57.99  30.0  1
 85R  Var_150  H65  CBG  CBF  CBE  -176.20  30.0  3
 85R  Var_151  H66  CBG  CBF  CBE   -56.56  30.0  3
 85R  Var_152  H67  CBG  CBF  CBE    63.59  30.0  3
 85R  Var_153  H57  CBC  CBD  CBE    60.73  30.0  2
 85R  Var_154  H58  CBC  CBD  CBE   175.24  30.0  2
 85R  Var_155  H59  CBD  CBE  CBF    64.30  30.0  3
 85R  Var_156  H60  CBD  CBE  CBF   -51.34  30.0  3
 85R  Var_157  H61  CBE  CBF  CBG    58.31  30.0  3
 85R  Var_158  H62  CBE  CBF  CBG   173.57  30.0  3
 85R  Var_159  H37  CB2  CB1  OB1    59.66  30.0  2
 85R  Var_160  H38  CB2  CB1  OB1   -53.64  30.0  2
 85R  Var_161  H37  CB2  CB1  OB2  -120.45  30.0  2
 85R  Var_162  H38  CB2  CB1  OB2   126.25  30.0  2
 85R  Var_163  H74  C7   O13  P1     65.38  30.0  1
 85R  Var_164  H75  C7   O13  P1    -54.42  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
 85R  chir_01  C2  C1   O2  C3  negativ
 85R  chir_02  C3  O3   C2  C4  positiv
 85R  chir_03  C4  O4   C3  C5  negativ
 85R  chir_04  C5  O5   C4  C6  positiv
 85R  chir_05  C6  O6   C5  C1  negativ
 85R  chir_07  C1  O1   C2  C6  negativ
 85R  chir_08  C8  OB1  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
 85R  plan-1  CB2  0.020
 85R  plan-1  OB1  0.020
 85R  plan-1  OB2  0.020
 85R  plan-1  CB1  0.020
 85R  plan-2  CA2  0.020
 85R  plan-2  OA2  0.020
 85R  plan-2  CA1  0.020
 85R  plan-2  OA1  0.020

