# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Sep 29 05:46:34 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  134  55  .  2022-09-16  2022-11-17
;
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   0.032  162.7129  143.6361  140.3969
 85R  C3   C  CH1   0  -0.046  162.5889  143.5281  141.9091
 85R  C4   C  CH1   0  -0.011  161.8430  142.2219  142.2720
 85R  C5   C  CH1   0   0.002  160.8512  141.7850  141.1888
 85R  C6   C  CH1   0   0.016  160.2625  142.9970  140.4832
 85R  CA2  C  CH2   0  -0.569  166.3964  143.3068  134.8969
 85R  CA3  C  CH2   0  -0.445  166.6898  144.3966  133.8678
 85R  CA4  C  CH2   0  -0.443  165.7746  144.3634  132.6433
 85R  CA5  C  CH2   0  -0.418  166.1678  143.2847  131.6383
 85R  CA6  C  CH2   0  -0.434  165.2056  143.1188  130.4641
 85R  CA7  C  CH2   0  -0.442  164.9675  144.3960  129.6666
 85R  CA8  C  CH2   0  -0.428  164.0976  144.2092  128.4240
 85R  CA9  C  CH2   0  -0.452  164.6495  143.2512  127.3699
 85R  CAA  C  CH2   0  -0.426  166.0348  143.6299  126.8600
 85R  CAB  C  CH2   0  -0.431  166.5133  142.7939  125.6770
 85R  CAC  C  CH2   0  -0.429  166.7451  141.3222  126.0016
 85R  CAD  C  CH2   0  -0.433  167.4649  140.5593  124.8910
 85R  CAE  C  CH2   0  -0.433  166.7518  140.5551  123.5395
 85R  CAF  C  CH2   0  -0.442  165.3335  139.9914  123.5616
 85R  CAG  C  CH3   0  -0.662  165.2444  138.5484  124.0393
 85R  OA1  O  O2    0  -0.457  164.8206  144.7138  135.9266
 85R  OA2  O  O     0  -0.442  164.3861  142.5155  135.9552
 85R  CB2  C  CH2   0  -0.585  161.2659  143.3030  133.0590
 85R  CB3  C  CH2   0  -0.433  161.2331  143.2351  131.5422
 85R  CB4  C  CH2   0  -0.411  160.7205  141.8864  131.0539
 85R  CB5  C  CH2   0  -0.424  160.8396  141.7233  129.5455
 85R  CB6  C  CH2   0  -0.412  160.2032  140.4324  129.0364
 85R  CB7  C  CH2   0  -0.433  160.6210  139.9878  127.6366
 85R  CB8  C  CH2   0  -0.421  160.2009  140.8726  126.4629
 85R  CB9  C  CH2   0  -0.444  160.9197  142.2225  126.3647
 85R  CBA  C  CH2   0  -0.428  161.0697  142.7523  124.9395
 85R  CBB  C  CH2   0  -0.447  162.1170  141.9909  124.1320
 85R  CBC  C  CH2   0  -0.423  162.3298  142.4916  122.6984
 85R  CBD  C  CH2   0  -0.438  163.4671  143.4965  122.5261
 85R  CBE  C  CH2   0  -0.424  163.2985  144.8001  123.2995
 85R  CBF  C  CH2   0  -0.419  164.2876  145.8895  122.8923
 85R  CBG  C  CH3   0  -0.676  165.7458  145.5430  123.1617
 85R  OB1  O  O2    0  -0.465  162.1472  144.4624  134.8784
 85R  OB2  O  O     0  -0.440  161.8204  145.6525  133.0109
 85R  P1   P  P     0   1.466  160.0115  145.7323  138.4683
 85R  C1   C  CH1   0  -0.028  161.3406  143.7599  139.7118
 85R  O1   O  O2    0  -0.582  160.9835  145.1369  139.5949
 85R  O2   O  OH1   0  -0.654  163.5208  144.6980  139.9736
 85R  O3   O  OH1   0  -0.661  161.9204  144.6701  142.3826
 85R  O4   O  OH1   0  -0.666  162.7248  141.1389  142.4523
 85R  O5   O  OH1   0  -0.670  159.7703  141.0574  141.7201
 85R  O6   O  OH1   0  -0.691  159.2681  142.5961  139.5490
 85R  C7   C  CH2   0  -0.197  161.4375  146.2838  136.3005
 85R  C8   C  CH1   0  -0.047  162.6013  145.5860  135.6289
 85R  C9   C  CH2   0  -0.199  163.6255  145.0648  136.6179
 85R  O11  O  OH1   0  -0.771  158.6913  144.8677  138.4655
 85R  O12  O  O     0  -0.696  159.8072  147.1774  138.6709
 85R  O13  O  O2    0  -0.597  160.6881  145.3420  137.0655
 85R  H1   H  HCH1  0   0.242  163.1291  142.6770  140.0574
 85R  H2   H  HCH1  0   0.239  163.6024  143.4600  142.3346
 85R  H3   H  HCH1  0   0.230  161.2645  142.4181  143.1865
 85R  H4   H  HCH1  0   0.235  161.3931  141.1805  140.4462
 85R  H5   H  HCH1  0   0.256  159.8242  143.6677  141.2325
 85R  H6   H  HCH2  0   0.261  166.4201  142.3157  134.4417
 85R  H7   H  HCH2  0   0.282  167.1810  143.3076  135.6616
 85R  H8   H  HCH2  0   0.233  167.7258  144.2791  133.5383
 85R  H9   H  HCH2  0   0.238  166.6430  145.3744  134.3479
 85R  H10  H  HCH2  0   0.231  165.8077  145.3416  132.1584
 85R  H11  H  HCH2  0   0.217  164.7318  144.2213  132.9504
 85R  H12  H  HCH2  0   0.221  166.2610  142.3210  132.1489
 85R  H13  H  HCH2  0   0.210  167.1664  143.5172  131.2521
 85R  H14  H  HCH2  0   0.215  164.2458  142.7385  130.8301
 85R  H15  H  HCH2  0   0.223  165.6061  142.3396  129.8090
 85R  H16  H  HCH2  0   0.213  165.9317  144.8324  129.3846
 85R  H17  H  HCH2  0   0.223  164.4834  145.1394  130.3064
 85R  H18  H  HCH2  0   0.214  163.9422  145.1878  127.9586
 85R  H19  H  HCH2  0   0.221  163.1057  143.8643  128.7347
 85R  H20  H  HCH2  0   0.230  163.9574  143.2387  126.5206
 85R  H21  H  HCH2  0   0.214  164.6567  142.2284  127.7581
 85R  H22  H  HCH2  0   0.212  166.7682  143.5533  127.6695
 85R  H23  H  HCH2  0   0.215  166.0204  144.6847  126.5636
 85R  H24  H  HCH2  0   0.219  165.7884  142.8892  124.8613
 85R  H25  H  HCH2  0   0.211  167.4473  143.2230  125.2978
 85R  H26  H  HCH2  0   0.214  167.3446  141.2519  126.9156
 85R  H27  H  HCH2  0   0.215  165.7938  140.8344  126.2344
 85R  H28  H  HCH2  0   0.218  167.6358  139.5296  125.2185
 85R  H29  H  HCH2  0   0.215  168.4606  140.9941  124.7549
 85R  H30  H  HCH2  0   0.220  166.7185  141.5732  123.1397
 85R  H31  H  HCH2  0   0.215  167.3532  139.9766  122.8307
 85R  H32  H  HCH2  0   0.225  164.6965  140.6203  124.1888
 85R  H33  H  HCH2  0   0.218  164.9153  140.0639  122.5535
 85R  H34  H  HCH3  0   0.225  164.2229  138.1730  123.9660
 85R  H35  H  HCH3  0   0.213  165.8807  137.8929  123.4410
 85R  H36  H  HCH3  0   0.219  165.5532  138.4436  125.0805
 85R  H37  H  HCH2  0   0.279  160.2590  143.1502  133.4650
 85R  H38  H  HCH2  0   0.266  161.8718  142.4899  133.4662
 85R  H39  H  HCH2  0   0.236  162.2389  143.4065  131.1488
 85R  H40  H  HCH2  0   0.228  160.6051  144.0333  131.1396
 85R  H41  H  HCH2  0   0.214  159.6764  141.7623  131.3624
 85R  H42  H  HCH2  0   0.211  161.2784  141.0820  131.5453
 85R  H43  H  HCH2  0   0.211  161.9001  141.7442  129.2698
 85R  H44  H  HCH2  0   0.215  160.3858  142.5879  129.0554
 85R  H45  H  HCH2  0   0.208  159.1127  140.5228  129.0833
 85R  H46  H  HCH2  0   0.211  160.4634  139.6247  129.7291
 85R  H47  H  HCH2  0   0.219  160.2088  138.9881  127.4703
 85R  H48  H  HCH2  0   0.206  161.7103  139.8679  127.6127
 85R  H49  H  HCH2  0   0.211  159.1184  141.0342  126.4926
 85R  H50  H  HCH2  0   0.218  160.3852  140.3012  125.5480
 85R  H51  H  HCH2  0   0.218  161.9178  142.1340  126.8066
 85R  H52  H  HCH2  0   0.223  160.3944  142.9657  126.9676
 85R  H53  H  HCH2  0   0.225  161.3413  143.8095  124.9834
 85R  H54  H  HCH2  0   0.209  160.1049  142.7102  124.4213
 85R  H55  H  HCH2  0   0.220  161.8390  140.9337  124.1020
 85R  H56  H  HCH2  0   0.218  163.0688  142.0249  124.6747
 85R  H57  H  HCH2  0   0.210  161.3982  142.9277  122.3208
 85R  H58  H  HCH2  0   0.221  162.5432  141.6379  122.0499
 85R  H59  H  HCH2  0   0.222  164.4070  143.0135  122.8150
 85R  H60  H  HCH2  0   0.211  163.5644  143.7295  121.4599
 85R  H61  H  HCH2  0   0.214  163.3938  144.6103  124.3748
 85R  H62  H  HCH2  0   0.212  162.2814  145.1751  123.1463
 85R  H63  H  HCH2  0   0.217  164.0361  146.8115  123.4237
 85R  H64  H  HCH2  0   0.208  164.1564  146.1095  121.8280
 85R  H65  H  HCH3  0   0.226  166.4036  146.3692  122.8892
 85R  H66  H  HCH3  0   0.226  165.9086  145.3270  124.2194
 85R  H67  H  HCH3  0   0.219  166.0694  144.6685  122.5952
 85R  H68  H  HCH1  0   0.273  161.4364  143.3159  138.7137
 85R  H69  H  HOH1  0   0.457  164.4356  144.4745  140.1731
 85R  H70  H  HOH1  0   0.453  161.9101  144.6420  143.3449
 85R  H71  H  HOH1  0   0.454  163.2577  141.3004  143.2378
 85R  H72  H  HOH1  0   0.461  160.0644  140.1638  141.9210
 85R  H73  H  HOH1  0   0.476  158.5836  142.1018  140.0191
 85R  H74  H  HCH2  0   0.255  161.8278  147.0986  136.9151
 85R  H75  H  HCH2  0   0.263  160.7815  146.7260  135.5484
 85R  H76  H  HCH1  0   0.272  163.0806  146.3214  134.9753
 85R  H77  H  HCH2  0   0.263  163.8947  145.8637  137.3078
 85R  H78  H  HCH2  0   0.258  163.2398  144.2270  137.1961
 85R  H79  H  HOH1  0   0.499  158.7674  143.9375  138.8243
 85R  CB1  C  C     0   0.610  161.7700  144.6081  133.6079
 85R  CA1  C  C     0   0.580  165.0847  143.4406  135.6299

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  1.527  0.020  1.527
 85R  CBC  CBD  single  1.527  0.020  1.527
 85R  CBC  CBB  single  1.533  0.020  1.533
 85R  CBE  CBD  single  1.525  0.020  1.525
 85R  CBB  CBA  single  1.526  0.020  1.526
 85R  CBA  CB9  single  1.528  0.020  1.528
 85R  CB9  CB8  single  1.533  0.020  1.533
 85R  CB8  CB7  single  1.529  0.020  1.529
 85R  CAB  CAA  single  1.526  0.020  1.526
 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  1.528  0.020  1.528
 85R  CB7  CB6  single  1.527  0.020  1.527
 85R  CAF  CAG  single  1.523  0.020  1.523
 85R  CA9  CA8  single  1.528  0.020  1.528
 85R  CB6  CB5  single  1.527  0.020  1.527
 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  1.503  0.020  1.503
 85R  CA4  CA3  single  1.529  0.020  1.529
 85R  CA3  CA2  single  1.527  0.020  1.527
 85R  CB1  OB2  double  1.204  0.020  1.204
 85R  CB1  OB1  single  1.333  0.020  1.333
 85R  CA2  CA1  single  1.509  0.020  1.509
 85R  OA2  CA1  double  1.204  0.020  1.204
 85R  OB1  C8   single  1.425  0.020  1.425
 85R  CA1  OA1  single  1.334  0.020  1.334
 85R  C8   C9   single  1.516  0.020  1.516
 85R  C8   C7   single  1.514  0.020  1.514
 85R  OA1  C9   single  1.425  0.020  1.425
 85R  C7   O13  single  1.426  0.020  1.426
 85R  O13  P1   single  1.606  0.020  1.606
 85R  O12  P1   double  1.473  0.020  1.473
 85R  P1   O11  single  1.578  0.020  1.578
 85R  P1   O1   single  1.603  0.020  1.603
 85R  O1   C1   single  1.427  0.020  1.427
 85R  C1   C2   single  1.539  0.020  1.539
 85R  C1   C6   single  1.529  0.020  1.529
 85R  O2   C2   single  1.400  0.020  1.400
 85R  C2   C3   single  1.521  0.020  1.521
 85R  O6   C6   single  1.422  0.020  1.422
 85R  C6   C5   single  1.521  0.020  1.521
 85R  C5   C4   single  1.532  0.020  1.532
 85R  C5   O5   single  1.407  0.020  1.407
 85R  C3   C4   single  1.547  0.020  1.547
 85R  C3   O3   single  1.405  0.020  1.405
 85R  C4   O4   single  1.408  0.020  1.408
 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
 85R  O11  H79  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
 85R  H1   C2   O2   110.49  3.000
 85R  H1   C2   C1   105.69  3.000
 85R  O2   C2   C1   108.60  3.000
 85R  H1   C2   C3   106.02  3.000
 85R  O2   C2   C3   113.67  3.000
 85R  C1   C2   C3   112.06  3.000
 85R  H2   C3   O3   110.97  3.000
 85R  H2   C3   C4   107.51  3.000
 85R  O3   C3   C4   112.19  3.000
 85R  H2   C3   C2   108.27  3.000
 85R  O3   C3   C2   108.42  3.000
 85R  C4   C3   C2   109.41  3.000
 85R  H3   C4   O4   111.10  3.000
 85R  H3   C4   C5   107.35  3.000
 85R  O4   C4   C5   106.05  3.000
 85R  H3   C4   C3   107.34  3.000
 85R  O4   C4   C3   112.18  3.000
 85R  C5   C4   C3   112.76  3.000
 85R  H4   C5   O5   110.43  3.000
 85R  H4   C5   C6   108.38  3.000
 85R  O5   C5   C6   106.85  3.000
 85R  H4   C5   C4   108.36  3.000
 85R  O5   C5   C4   112.19  3.000
 85R  C6   C5   C4   110.57  3.000
 85R  H5   C6   O6   109.98  3.000
 85R  H5   C6   C1   108.73  3.000
 85R  O6   C6   C1   107.59  3.000
 85R  H5   C6   C5   108.96  3.000
 85R  O6   C6   C5   110.54  3.000
 85R  C1   C6   C5   111.02  3.000
 85R  H7   CA2  H6   106.04  3.000
 85R  H7   CA2  CA3  109.40  3.000
 85R  H6   CA2  CA3  111.28  3.000
 85R  H7   CA2  CA1  106.47  3.000
 85R  H6   CA2  CA1  107.60  3.000
 85R  CA3  CA2  CA1  115.54  3.000
 85R  H9   CA3  H8   105.65  3.000
 85R  H9   CA3  CA4  110.27  3.000
 85R  H8   CA3  CA4  108.87  3.000
 85R  H9   CA3  CA2  109.57  3.000
 85R  H8   CA3  CA2  107.96  3.000
 85R  CA4  CA3  CA2  114.15  3.000
 85R  H11  CA4  H10  105.62  3.000
 85R  H11  CA4  CA5  109.75  3.000
 85R  H10  CA4  CA5  109.44  3.000
 85R  H11  CA4  CA3  110.36  3.000
 85R  H10  CA4  CA3  108.54  3.000
 85R  CA5  CA4  CA3  112.86  3.000
 85R  H13  CA5  H12  105.88  3.000
 85R  H13  CA5  CA6  109.04  3.000
 85R  H12  CA5  CA6  108.46  3.000
 85R  H13  CA5  CA4  108.48  3.000
 85R  H12  CA5  CA4  109.70  3.000
 85R  CA6  CA5  CA4  114.89  3.000
 85R  H15  CA6  H14  105.88  3.000
 85R  H15  CA6  CA7  109.91  3.000
 85R  H14  CA6  CA7  109.19  3.000
 85R  H15  CA6  CA5  107.89  3.000
 85R  H14  CA6  CA5  109.45  3.000
 85R  CA7  CA6  CA5  114.18  3.000
 85R  H17  CA7  H16  105.63  3.000
 85R  H17  CA7  CA8  107.87  3.000
 85R  H16  CA7  CA8  109.91  3.000
 85R  H17  CA7  CA6  109.42  3.000
 85R  H16  CA7  CA6  109.33  3.000
 85R  CA8  CA7  CA6  114.32  3.000
 85R  H19  CA8  H18  105.88  3.000
 85R  H19  CA8  CA9  109.00  3.000
 85R  H18  CA8  CA9  108.57  3.000
 85R  H19  CA8  CA7  108.87  3.000
 85R  H18  CA8  CA7  108.49  3.000
 85R  CA9  CA8  CA7  115.60  3.000
 85R  H21  CA9  H20  105.58  3.000
 85R  H21  CA9  CAA  110.19  3.000
 85R  H20  CA9  CAA  108.52  3.000
 85R  H21  CA9  CA8  110.11  3.000
 85R  H20  CA9  CA8  108.29  3.000
 85R  CAA  CA9  CA8  113.79  3.000
 85R  H23  CAA  H22  106.03  3.000
 85R  H23  CAA  CAB  108.77  3.000
 85R  H22  CAA  CAB  108.95  3.000
 85R  H23  CAA  CA9  108.54  3.000
 85R  H22  CAA  CA9  110.13  3.000
 85R  CAB  CAA  CA9  114.10  3.000
 85R  H25  CAB  H24  105.81  3.000
 85R  H25  CAB  CAC  108.79  3.000
 85R  H24  CAB  CAC  110.07  3.000
 85R  H25  CAB  CAA  108.73  3.000
 85R  H24  CAB  CAA  108.79  3.000
 85R  CAC  CAB  CAA  114.30  3.000
 85R  H27  CAC  H26  105.64  3.000
 85R  H27  CAC  CAD  109.98  3.000
 85R  H26  CAC  CAD  108.47  3.000
 85R  H27  CAC  CAB  110.09  3.000
 85R  H26  CAC  CAB  108.83  3.000
 85R  CAD  CAC  CAB  113.51  3.000
 85R  H29  CAD  H28  105.60  3.000
 85R  H29  CAD  CAE  108.39  3.000
 85R  H28  CAD  CAE  109.58  3.000
 85R  H29  CAD  CAC  108.69  3.000
 85R  H28  CAD  CAC  109.03  3.000
 85R  CAE  CAD  CAC  115.12  3.000
 85R  H31  CAE  H30  105.77  3.000
 85R  H31  CAE  CAF  108.94  3.000
 85R  H30  CAE  CAF  108.70  3.000
 85R  H31  CAE  CAD  108.52  3.000
 85R  H30  CAE  CAD  109.56  3.000
 85R  CAF  CAE  CAD  114.95  3.000
 85R  H33  CAF  H32  105.54  3.000
 85R  H33  CAF  CAG  109.24  3.000
 85R  H32  CAF  CAG  109.34  3.000
 85R  H33  CAF  CAE  108.51  3.000
 85R  H32  CAF  CAE  109.72  3.000
 85R  CAG  CAF  CAE  114.14  3.000
 85R  H36  CAG  H35  107.47  3.000
 85R  H36  CAG  H34  107.23  3.000
 85R  H35  CAG  H34  107.60  3.000
 85R  H36  CAG  CAF  111.95  3.000
 85R  H35  CAG  CAF  111.28  3.000
 85R  H34  CAG  CAF  111.09  3.000
 85R  C9   OA1  CA1  120.62  3.000
 85R  H38  CB2  H37  105.52  3.000
 85R  H38  CB2  CB3  110.54  3.000
 85R  H37  CB2  CB3  110.11  3.000
 85R  H38  CB2  CB1  108.91  3.000
 85R  H37  CB2  CB1  107.09  3.000
 85R  CB3  CB2  CB1  114.26  3.000
 85R  H40  CB3  H39  106.36  3.000
 85R  H40  CB3  CB4  109.59  3.000
 85R  H39  CB3  CB4  109.45  3.000
 85R  H40  CB3  CB2  110.35  3.000
 85R  H39  CB3  CB2  109.42  3.000
 85R  CB4  CB3  CB2  111.53  3.000
 85R  H42  CB4  H41  106.02  3.000
 85R  H42  CB4  CB5  109.03  3.000
 85R  H41  CB4  CB5  109.97  3.000
 85R  H42  CB4  CB3  109.57  3.000
 85R  H41  CB4  CB3  109.31  3.000
 85R  CB5  CB4  CB3  112.72  3.000
 85R  H44  CB5  H43  105.90  3.000
 85R  H44  CB5  CB6  110.27  3.000
 85R  H43  CB5  CB6  109.61  3.000
 85R  H44  CB5  CB4  109.11  3.000
 85R  H43  CB5  CB4  108.85  3.000
 85R  CB6  CB5  CB4  112.86  3.000
 85R  H46  CB6  H45  105.68  3.000
 85R  H46  CB6  CB7  107.46  3.000
 85R  H45  CB6  CB7  109.61  3.000
 85R  H46  CB6  CB5  108.28  3.000
 85R  H45  CB6  CB5  109.33  3.000
 85R  CB7  CB6  CB5  115.97  3.000
 85R  H48  CB7  H47  105.73  3.000
 85R  H48  CB7  CB8  108.64  3.000
 85R  H47  CB7  CB8  107.98  3.000
 85R  H48  CB7  CB6  108.89  3.000
 85R  H47  CB7  CB6  107.60  3.000
 85R  CB8  CB7  CB6  117.40  3.000
 85R  H50  CB8  H49  105.44  3.000
 85R  H50  CB8  CB9  109.11  3.000
 85R  H49  CB8  CB9  109.60  3.000
 85R  H50  CB8  CB7  107.06  3.000
 85R  H49  CB8  CB7  109.65  3.000
 85R  CB9  CB8  CB7  115.48  3.000
 85R  H52  CB9  H51  105.71  3.000
 85R  H52  CB9  CBA  109.04  3.000
 85R  H51  CB9  CBA  108.36  3.000
 85R  H52  CB9  CB8  109.79  3.000
 85R  H51  CB9  CB8  109.30  3.000
 85R  CBA  CB9  CB8  114.28  3.000
 85R  H54  CBA  H53  105.96  3.000
 85R  H54  CBA  CBB  109.56  3.000
 85R  H53  CBA  CBB  109.48  3.000
 85R  H54  CBA  CB9  109.96  3.000
 85R  H53  CBA  CB9  108.82  3.000
 85R  CBB  CBA  CB9  112.83  3.000
 85R  H56  CBB  H55  105.33  3.000
 85R  H56  CBB  CBC  109.41  3.000
 85R  H55  CBB  CBC  108.98  3.000
 85R  H56  CBB  CBA  108.57  3.000
 85R  H55  CBB  CBA  108.81  3.000
 85R  CBC  CBB  CBA  115.28  3.000
 85R  H58  CBC  H57  105.81  3.000
 85R  H58  CBC  CBD  107.55  3.000
 85R  H57  CBC  CBD  109.41  3.000
 85R  H58  CBC  CBB  109.07  3.000
 85R  H57  CBC  CBB  109.53  3.000
 85R  CBD  CBC  CBB  115.06  3.000
 85R  H60  CBD  H59  105.92  3.000
 85R  H60  CBD  CBE  108.76  3.000
 85R  H59  CBD  CBE  109.75  3.000
 85R  H60  CBD  CBC  108.40  3.000
 85R  H59  CBD  CBC  108.60  3.000
 85R  CBE  CBD  CBC  115.02  3.000
 85R  H62  CBE  H61  106.11  3.000
 85R  H62  CBE  CBF  108.67  3.000
 85R  H61  CBE  CBF  109.20  3.000
 85R  H62  CBE  CBD  108.93  3.000
 85R  H61  CBE  CBD  109.87  3.000
 85R  CBF  CBE  CBD  113.77  3.000
 85R  H64  CBF  H63  105.99  3.000
 85R  H64  CBF  CBG  109.42  3.000
 85R  H63  CBF  CBG  109.04  3.000
 85R  H64  CBF  CBE  108.97  3.000
 85R  H63  CBF  CBE  108.85  3.000
 85R  CBG  CBF  CBE  114.25  3.000
 85R  H67  CBG  H66  107.48  3.000
 85R  H67  CBG  H65  107.36  3.000
 85R  H66  CBG  H65  107.57  3.000
 85R  H67  CBG  CBF  112.00  3.000
 85R  H66  CBG  CBF  111.05  3.000
 85R  H65  CBG  CBF  111.16  3.000
 85R  C8   OB1  CB1  120.38  3.000
 85R  O13  P1   O12  114.65  3.000
 85R  O12  P1   O11  114.93  3.000
 85R  O13  P1   O11  102.58  3.000
 85R  O11  P1   O1   107.76  3.000
 85R  O12  P1   O1   110.60  3.000
 85R  O13  P1   O1   105.56  3.000
 85R  H68  C1   O1   109.75  3.000
 85R  H68  C1   C6   108.58  3.000
 85R  O1   C1   C6   110.26  3.000
 85R  H68  C1   C2   107.14  3.000
 85R  C6   C1   C2   111.34  3.000
 85R  O1   C1   C2   109.71  3.000
 85R  C1   O1   P1   124.59  3.000
 85R  H69  O2   C2   108.04  3.000
 85R  H70  O3   C3   108.55  3.000
 85R  H71  O4   C4   108.78  3.000
 85R  H72  O5   C5   108.93  3.000
 85R  H73  O6   C6   108.66  3.000
 85R  H75  C7   H74  107.46  3.000
 85R  H75  C7   O13  108.75  3.000
 85R  H74  C7   O13  112.24  3.000
 85R  H75  C7   C8   110.06  3.000
 85R  H74  C7   C8   108.58  3.000
 85R  O13  C7   C8   109.72  3.000
 85R  H76  C8   C9   108.95  3.000
 85R  H76  C8   C7   106.97  3.000
 85R  C9   C8   C7   112.85  3.000
 85R  H76  C8   OB1  110.78  3.000
 85R  C7   C8   OB1  110.61  3.000
 85R  C9   C8   OB1  106.72  3.000
 85R  H78  C9   H77  108.40  3.000
 85R  H78  C9   C8   111.82  3.000
 85R  H77  C9   C8   109.14  3.000
 85R  H78  C9   OA1  111.42  3.000
 85R  H77  C9   OA1  106.31  3.000
 85R  C8   C9   OA1  109.56  3.000
 85R  H79  O11  P1   116.45  3.000
 85R  C7   O13  P1   121.97  3.000
 85R  OB2  CB1  OB1  123.74  3.000
 85R  OB1  CB1  CB2  110.37  3.000
 85R  OB2  CB1  CB2  125.89  3.000
 85R  OA2  CA1  OA1  123.95  3.000
 85R  OA1  CA1  CA2  111.41  3.000
 85R  OA2  CA1  CA2  124.58  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    -57.96  30.0  1
 85R  Var_02   O12  P1   O1   C1    177.49  30.0  1
 85R  Var_03   O11  P1   O1   C1     51.10  30.0  1
 85R  Var_04   CA4  CA3  CA2  CA1   -68.20  30.0  2
 85R  Var_05   C8   C9   OA1  CA1  -100.39  30.0  3
 85R  Var_06   CA5  CA4  CA3  CA2   -78.33  30.0  2
 85R  Var_07   C9   OA1  CA1  CA2   179.84  30.0  3
 85R  Var_08   CA6  CA5  CA4  CA3   174.28  30.0  1
 85R  Var_09   OA2  CA1  CA2  CA3   143.49  30.0  3
 85R  Var_10   OA1  CA1  CA2  CA3   -39.25  30.0  3
 85R  Var_11   CA7  CA6  CA5  CA4    56.20  30.0  2
 85R  Var_12   CA8  CA7  CA6  CA5   175.20  30.0  2
 85R  Var_13   CA9  CA8  CA7  CA6   -60.97  30.0  1
 85R  Var_14   CAA  CA9  CA8  CA7   -56.94  30.0  2
 85R  Var_15   CAB  CAA  CA9  CA8  -172.12  30.0  1
 85R  Var_16   CAC  CAB  CAA  CA9   -65.80  30.0  2
 85R  Var_17   CAD  CAC  CAB  CAA  -169.25  30.0  3
 85R  Var_18   CAE  CAD  CAC  CAB   -59.14  30.0  1
 85R  Var_19   CAF  CAE  CAD  CAC   -57.34  30.0  1
 85R  Var_20   CAG  CAF  CAE  CAD   -59.49  30.0  3
 85R  Var_21   C9   OA1  CA1  OA2    -2.87  30.0  3
 85R  Var_22   CB4  CB3  CB2  CB1   179.70  30.0  2
 85R  Var_23   CB5  CB4  CB3  CB2  -172.81  30.0  1
 85R  Var_24   C8   OB1  CB1  CB2  -176.97  30.0  3
 85R  Var_25   CB6  CB5  CB4  CB3  -174.37  30.0  2
 85R  Var_26   OB2  CB1  CB2  CB3    19.47  30.0  3
 85R  Var_27   OB1  CB1  CB2  CB3  -161.38  30.0  3
 85R  Var_28   CB7  CB6  CB5  CB4  -162.74  30.0  2
 85R  Var_29   CB8  CB7  CB6  CB5   -66.34  30.0  1
 85R  Var_30   CB9  CB8  CB7  CB6    70.51  30.0  2
 85R  Var_31   CBA  CB9  CB8  CB7   150.05  30.0  1
 85R  Var_32   CBB  CBA  CB9  CB8   -73.17  30.0  2
 85R  Var_33   CBC  CBB  CBA  CB9  -179.05  30.0  1
 85R  Var_34   CBD  CBC  CBB  CBA    94.31  30.0  2
 85R  Var_35   CBE  CBD  CBC  CBB   -61.67  30.0  3
 85R  Var_36   CBF  CBE  CBD  CBC  -168.09  30.0  2
 85R  Var_37   CBG  CBF  CBE  CBD   -63.20  30.0  1
 85R  Var_38   C8   OB1  CB1  OB2     2.20  30.0  3
 85R  Var_39   C8   C7   O13  P1    143.85  30.0  1
 85R  Var_40   C7   O13  P1   O1   -101.41  30.0  2
 85R  Var_41   O12  P1   O13  C7     20.56  30.0  3
 85R  Var_42   O11  P1   O13  C7    145.84  30.0  3
 85R  Var_43   H8   CA3  CA2  CA1   170.60  30.0  2
 85R  Var_44   H9   CA3  CA2  CA1    56.01  30.0  2
 85R  Var_45   H77  C9   OA1  CA1   141.80  30.0  3
 85R  Var_46   H78  C9   OA1  CA1    23.89  30.0  3
 85R  Var_47   H10  CA4  CA3  CA2   160.17  30.0  2
 85R  Var_48   H11  CA4  CA3  CA2    44.88  30.0  2
 85R  Var_49   H12  CA5  CA4  CA3    51.80  30.0  1
 85R  Var_50   H13  CA5  CA4  CA3   -63.42  30.0  1
 85R  Var_51   H14  CA6  CA5  CA4   -66.53  30.0  2
 85R  Var_52   H15  CA6  CA5  CA4   178.70  30.0  2
 85R  Var_53   H6   CA2  CA3  CA4    54.87  30.0  3
 85R  Var_54   H7   CA2  CA3  CA4   171.71  30.0  3
 85R  Var_55   H16  CA7  CA6  CA5    51.53  30.0  2
 85R  Var_56   H17  CA7  CA6  CA5   -63.71  30.0  2
 85R  Var_57   H8   CA3  CA4  CA5    42.36  30.0  3
 85R  Var_58   H9   CA3  CA4  CA5   157.83  30.0  3
 85R  Var_59   H18  CA8  CA7  CA6   176.85  30.0  1
 85R  Var_60   H19  CA8  CA7  CA6    62.07  30.0  1
 85R  Var_61   H10  CA4  CA5  CA6   -64.73  30.0  3
 85R  Var_62   H11  CA4  CA5  CA6    50.74  30.0  3
 85R  Var_63   H20  CA9  CA8  CA7  -177.70  30.0  2
 85R  Var_64   H21  CA9  CA8  CA7    67.33  30.0  2
 85R  Var_65   H12  CA5  CA6  CA7   179.34  30.0  3
 85R  Var_66   H13  CA5  CA6  CA7   -65.80  30.0  3
 85R  Var_67   H22  CAA  CA9  CA8    65.00  30.0  1
 85R  Var_68   H23  CAA  CA9  CA8   -50.66  30.0  1
 85R  Var_69   H14  CA6  CA7  CA8   -61.93  30.0  3
 85R  Var_70   H15  CA6  CA7  CA8    53.81  30.0  3
 85R  Var_71   H24  CAB  CAA  CA9    57.65  30.0  2
 85R  Var_72   H25  CAB  CAA  CA9   172.44  30.0  2
 85R  Var_73   H16  CA7  CA8  CA9    62.39  30.0  3
 85R  Var_74   H17  CA7  CA8  CA9   177.09  30.0  3
 85R  Var_75   H26  CAC  CAB  CAA   -48.36  30.0  3
 85R  Var_76   H27  CAC  CAB  CAA    66.98  30.0  3
 85R  Var_77   H18  CA8  CA9  CAA    65.19  30.0  3
 85R  Var_78   H19  CA8  CA9  CAA  -179.92  30.0  3
 85R  Var_79   H20  CA9  CAA  CAB   -51.49  30.0  3
 85R  Var_80   H21  CA9  CAA  CAB    63.66  30.0  3
 85R  Var_81   H28  CAD  CAC  CAB   177.28  30.0  1
 85R  Var_82   H29  CAD  CAC  CAB    62.63  30.0  1
 85R  Var_83   H22  CAA  CAB  CAC    57.71  30.0  3
 85R  Var_84   H23  CAA  CAB  CAC   172.87  30.0  3
 85R  Var_85   H30  CAE  CAD  CAC    65.38  30.0  1
 85R  Var_86   H31  CAE  CAD  CAC  -179.59  30.0  1
 85R  Var_87   H32  CAF  CAE  CAD    63.61  30.0  3
 85R  Var_88   H33  CAF  CAE  CAD   178.44  30.0  3
 85R  Var_89   H24  CAB  CAC  CAD    67.98  30.0  1
 85R  Var_90   H25  CAB  CAC  CAD   -47.53  30.0  1
 85R  Var_91   H26  CAC  CAD  CAE   179.77  30.0  3
 85R  Var_92   H27  CAC  CAD  CAE    64.69  30.0  3
 85R  Var_93   H34  CAG  CAF  CAE  -175.82  30.0  3
 85R  Var_94   H35  CAG  CAF  CAE   -55.95  30.0  3
 85R  Var_95   H36  CAG  CAF  CAE    64.34  30.0  3
 85R  Var_96   H28  CAD  CAE  CAF    65.95  30.0  3
 85R  Var_97   H29  CAD  CAE  CAF  -179.28  30.0  3
 85R  Var_98   H30  CAE  CAF  CAG   177.33  30.0  1
 85R  Var_99   H31  CAE  CAF  CAG    62.52  30.0  1
 85R  Var_100  H6   CA2  CA1  OA1  -164.24  30.0  2
 85R  Var_101  H7   CA2  CA1  OA1    82.43  30.0  2
 85R  Var_102  H6   CA2  CA1  OA2    18.49  30.0  2
 85R  Var_103  H7   CA2  CA1  OA2   -94.84  30.0  2
 85R  Var_104  H39  CB3  CB2  CB1    58.46  30.0  2
 85R  Var_105  H40  CB3  CB2  CB1   -58.24  30.0  2
 85R  Var_106  H41  CB4  CB3  CB2    64.57  30.0  1
 85R  Var_107  H42  CB4  CB3  CB2   -51.20  30.0  1
 85R  Var_108  H43  CB5  CB4  CB3    63.71  30.0  2
 85R  Var_109  H44  CB5  CB4  CB3   -51.42  30.0  2
 85R  Var_110  H45  CB6  CB5  CB4    72.75  30.0  2
 85R  Var_111  H46  CB6  CB5  CB4   -41.92  30.0  2
 85R  Var_112  H37  CB2  CB3  CB4   -59.76  30.0  3
 85R  Var_113  H38  CB2  CB3  CB4    56.44  30.0  3
 85R  Var_114  H47  CB7  CB6  CB5   171.71  30.0  1
 85R  Var_115  H48  CB7  CB6  CB5    57.56  30.0  1
 85R  Var_116  H39  CB3  CB4  CB5   -51.58  30.0  3
 85R  Var_117  H40  CB3  CB4  CB5    64.69  30.0  3
 85R  Var_118  H49  CB8  CB7  CB6   -53.87  30.0  2
 85R  Var_119  H50  CB8  CB7  CB6  -167.78  30.0  2
 85R  Var_120  H41  CB4  CB5  CB6   -52.12  30.0  3
 85R  Var_121  H42  CB4  CB5  CB6    63.72  30.0  3
 85R  Var_122  H51  CB9  CB8  CB7    28.45  30.0  1
 85R  Var_123  H52  CB9  CB8  CB7   -87.07  30.0  1
 85R  Var_124  H43  CB5  CB6  CB7   -41.25  30.0  3
 85R  Var_125  H44  CB5  CB6  CB7    74.96  30.0  3
 85R  Var_126  H53  CBA  CB9  CB8   165.12  30.0  2
 85R  Var_127  H54  CBA  CB9  CB8    49.47  30.0  2
 85R  Var_128  H45  CB6  CB7  CB8    58.02  30.0  3
 85R  Var_129  H46  CB6  CB7  CB8   172.40  30.0  3
 85R  Var_130  H55  CBB  CBA  CB9    58.21  30.0  1
 85R  Var_131  H56  CBB  CBA  CB9   -55.94  30.0  1
 85R  Var_132  H47  CB7  CB8  CB9  -167.74  30.0  3
 85R  Var_133  H48  CB7  CB8  CB9   -53.51  30.0  3
 85R  Var_134  H57  CBC  CBB  CBA   -29.40  30.0  2
 85R  Var_135  H58  CBC  CBB  CBA  -144.77  30.0  2
 85R  Var_136  H49  CB8  CB9  CBA   -85.54  30.0  3
 85R  Var_137  H50  CB8  CB9  CBA    29.45  30.0  3
 85R  Var_138  H59  CBD  CBC  CBB    61.73  30.0  3
 85R  Var_139  H60  CBD  CBC  CBB   176.37  30.0  3
 85R  Var_140  H51  CB9  CBA  CBB    48.95  30.0  3
 85R  Var_141  H52  CB9  CBA  CBB   163.55  30.0  3
 85R  Var_142  H61  CBE  CBD  CBC    69.13  30.0  2
 85R  Var_143  H62  CBE  CBD  CBC   -46.71  30.0  2
 85R  Var_144  H53  CBA  CBB  CBC   -57.71  30.0  3
 85R  Var_145  H54  CBA  CBB  CBC    58.09  30.0  3
 85R  Var_146  H55  CBB  CBC  CBD  -143.04  30.0  3
 85R  Var_147  H56  CBB  CBC  CBD   -28.36  30.0  3
 85R  Var_148  H63  CBF  CBE  CBD   174.67  30.0  1
 85R  Var_149  H64  CBF  CBE  CBD    59.51  30.0  1
 85R  Var_150  H65  CBG  CBF  CBE  -177.76  30.0  3
 85R  Var_151  H66  CBG  CBF  CBE   -58.03  30.0  3
 85R  Var_152  H67  CBG  CBF  CBE    62.14  30.0  3
 85R  Var_153  H57  CBC  CBD  CBE    62.10  30.0  2
 85R  Var_154  H58  CBC  CBD  CBE   176.58  30.0  2
 85R  Var_155  H59  CBD  CBE  CBF    69.12  30.0  3
 85R  Var_156  H60  CBD  CBE  CBF   -46.33  30.0  3
 85R  Var_157  H61  CBE  CBF  CBG    59.94  30.0  3
 85R  Var_158  H62  CBE  CBF  CBG   175.26  30.0  3
 85R  Var_159  H37  CB2  CB1  OB1    76.41  30.0  2
 85R  Var_160  H38  CB2  CB1  OB1   -37.24  30.0  2
 85R  Var_161  H37  CB2  CB1  OB2  -102.74  30.0  2
 85R  Var_162  H38  CB2  CB1  OB2   143.61  30.0  2
 85R  Var_163  H74  C7   O13  P1     23.04  30.0  1
 85R  Var_164  H75  C7   O13  P1    -95.72  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
 85R  chir_09  P1  O12  O11  O1  both

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  OA1  0.020
 85R  plan-2  OA2  0.020
 85R  plan-2  CA1  0.020

