# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 19:21:14 2022
#   Inital geometry file: a 295 line input string
#   Ligand name: [(2~{S})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-octadecanoyloxy-propyl] octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCC
#
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
 UYH  UYH  "[(2~{S})-3-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-octadecanoyloxy-propyl] octadecanoate"  ligand  141  55  .  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_UYH
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
 UYH  C2   C  CH1   0  -0.000  212.3502  169.0574  221.8119
 UYH  C4   C  CH1   0   0.038  210.8479  169.3255  223.8181
 UYH  C5   C  CH1   0   0.002  209.7751  169.8638  222.8695
 UYH  C6   C  CH2   0  -0.173  208.8850  170.9575  223.4470
 UYH  C8   C  CH1   0  -0.040  211.4556  170.9973  217.6593
 UYH  C9   C  CH2   0  -0.197  212.1311  169.7914  217.0316
 UYH  O9   O  O     0  -0.437  210.7078  173.5859  217.4496
 UYH  O10  O  O     0  -0.438  211.4193  169.3072  214.4251
 UYH  C11  C  CH2   0  -0.551  209.2934  173.1434  215.5565
 UYH  C12  C  CH2   0  -0.441  209.8008  172.7928  214.1551
 UYH  O4   O  OH1   0  -0.661  210.2272  168.6658  224.8912
 UYH  O2   O  OH1   0  -0.665  213.0914  168.1691  221.0203
 UYH  C1   C  CH1   0   0.318  211.1867  169.5827  220.9846
 UYH  C13  C  CH2   0  -0.405  208.8715  173.3498  213.0848
 UYH  C14  C  CH2   0  -0.426  209.3182  173.0451  211.6603
 UYH  C15  C  CH2   0  -0.423  208.4071  173.6996  210.6292
 UYH  C16  C  CH2   0  -0.439  208.8184  173.4869  209.1754
 UYH  C17  C  CH2   0  -0.446  208.7513  172.0478  208.6720
 UYH  C18  C  CH2   0  -0.427  207.4028  171.3638  208.8896
 UYH  C19  C  CH2   0  -0.426  207.1931  170.1699  207.9564
 UYH  C20  C  CH2   0  -0.435  206.6915  170.5981  206.5799
 UYH  C21  C  CH2   0  -0.429  206.6666  169.4822  205.5384
 UYH  C22  C  CH2   0  -0.428  208.0369  169.0315  205.0355
 UYH  C23  C  CH2   0  -0.428  208.8104  170.1322  204.3138
 UYH  C24  C  CH2   0  -0.427  210.0707  169.6527  203.5993
 UYH  C25  C  CH2   0  -0.415  209.8023  168.7793  202.3770
 UYH  C26  C  CH2   0  -0.436  211.0581  168.4188  201.5874
 UYH  C27  C  CH3   0  -0.674  212.0292  167.5267  202.3500
 UYH  C28  C  C     0   0.603  212.3397  170.0442  214.6642
 UYH  C29  C  CH2   0  -0.591  213.0642  170.8954  213.6587
 UYH  C3   C  CH1   0  -0.046  211.7731  168.3793  223.0498
 UYH  C30  C  CH2   0  -0.425  212.5836  170.7360  212.2259
 UYH  C31  C  CH2   0  -0.415  213.1511  171.8296  211.3300
 UYH  C32  C  CH2   0  -0.433  212.7174  171.7138  209.8746
 UYH  C33  C  CH2   0  -0.421  213.0932  172.9431  209.0551
 UYH  C34  C  CH2   0  -0.431  212.6285  172.9025  207.6030
 UYH  C35  C  CH2   0  -0.416  213.3357  171.8679  206.7347
 UYH  C36  C  CH2   0  -0.421  212.8467  171.9006  205.2914
 UYH  C37  C  CH2   0  -0.433  213.5124  170.8905  204.3619
 UYH  C38  C  CH2   0  -0.432  214.9810  171.1776  204.0753
 UYH  C39  C  CH2   0  -0.420  215.6247  170.1888  203.1034
 UYH  C40  C  CH2   0  -0.450  214.9359  170.0690  201.7451
 UYH  C41  C  CH2   0  -0.413  214.7983  171.3832  200.9864
 UYH  C42  C  CH2   0  -0.412  214.1568  171.2100  199.6157
 UYH  C43  C  CH2   0  -0.403  213.9955  172.5208  198.8565
 UYH  C44  C  CH2   0  -0.417  213.3434  172.3526  197.4901
 UYH  C45  C  CH3   0  -0.659  213.1895  173.6682  196.7397
 UYH  C7   C  CH2   0  -0.175  210.7074  170.6412  218.9371
 UYH  O1   O  O2    0  -0.495  211.6740  170.2775  219.8999
 UYH  O3   O  OH1   0  -0.672  212.8490  167.9558  223.8628
 UYH  O5   O  OH1   0  -0.661  207.9499  170.4032  224.3369
 UYH  O6   O  O2    0  -0.507  210.4208  170.4635  221.7620
 UYH  O7   O  O2    0  -0.469  210.5208  171.4885  216.6958
 UYH  O8   O  O2    0  -0.466  212.8542  170.2251  215.8847
 UYH  H1   H  HCH1  0   0.214  212.9586  169.9193  222.1303
 UYH  H2   H  HCH1  0   0.206  211.4436  170.1835  224.1696
 UYH  H3   H  HCH1  0   0.222  209.1390  169.0284  222.5336
 UYH  H4   H  HCH2  0   0.196  209.5157  171.7164  223.9311
 UYH  H5   H  HCH2  0   0.211  208.3876  171.4488  222.6010
 UYH  H6   H  HCH1  0   0.263  212.2057  171.7632  217.8747
 UYH  H7   H  HCH2  0   0.249  211.4046  169.0152  216.7850
 UYH  H8   H  HCH2  0   0.267  212.8557  169.3729  217.7290
 UYH  H9   H  HCH2  0   0.257  209.0938  174.2134  215.6227
 UYH  H10  H  HCH2  0   0.267  208.3449  172.6282  215.7380
 UYH  H11  H  HCH2  0   0.233  209.8843  171.7098  214.0450
 UYH  H12  H  HCH2  0   0.231  210.8056  173.2021  214.0103
 UYH  H13  H  HOH1  0   0.448  210.9086  168.4215  225.5257
 UYH  H14  H  HOH1  0   0.450  213.7568  167.7584  221.5830
 UYH  H15  H  HCH1  0   0.192  210.5559  168.7346  220.6545
 UYH  H16  H  HCH2  0   0.213  208.7929  174.4349  213.2105
 UYH  H17  H  HCH2  0   0.214  207.8619  172.9534  213.2388
 UYH  H18  H  HCH2  0   0.216  209.3483  171.9606  211.5134
 UYH  H19  H  HCH2  0   0.213  210.3447  173.4019  211.5140
 UYH  H20  H  HCH2  0   0.217  208.3809  174.7763  210.8248
 UYH  H21  H  HCH2  0   0.214  207.3807  173.3485  210.7787
 UYH  H22  H  HCH2  0   0.218  209.8352  173.8687  209.0306
 UYH  H23  H  HCH2  0   0.215  208.1715  174.1022  208.5421
 UYH  H24  H  HCH2  0   0.223  209.5328  171.4427  209.1419
 UYH  H25  H  HCH2  0   0.222  208.9926  172.0526  207.6032
 UYH  H26  H  HCH2  0   0.208  206.5894  172.0826  208.7369
 UYH  H27  H  HCH2  0   0.223  207.3252  171.0447  209.9324
 UYH  H28  H  HCH2  0   0.216  206.4700  169.4728  208.3899
 UYH  H29  H  HCH2  0   0.213  208.1334  169.6146  207.8708
 UYH  H30  H  HCH2  0   0.217  207.2881  171.4383  206.2107
 UYH  H31  H  HCH2  0   0.218  205.6779  170.9938  206.6985
 UYH  H32  H  HCH2  0   0.213  206.0775  169.8139  204.6772
 UYH  H33  H  HCH2  0   0.213  206.1314  168.6207  205.9513
 UYH  H34  H  HCH2  0   0.222  207.8897  168.1838  204.3611
 UYH  H35  H  HCH2  0   0.209  208.6427  168.6516  205.8647
 UYH  H36  H  HCH2  0   0.224  209.0920  170.9078  205.0325
 UYH  H37  H  HCH2  0   0.202  208.1504  170.6207  203.5871
 UYH  H38  H  HCH2  0   0.209  210.7118  169.1251  204.3130
 UYH  H39  H  HCH2  0   0.218  210.6435  170.5279  203.2749
 UYH  H40  H  HCH2  0   0.212  209.1073  169.3094  201.7175
 UYH  H41  H  HCH2  0   0.209  209.2933  167.8563  202.6718
 UYH  H42  H  HCH2  0   0.216  211.5692  169.3379  201.2791
 UYH  H43  H  HCH2  0   0.219  210.7627  167.9146  200.6633
 UYH  H44  H  HCH3  0   0.225  212.8813  167.2472  201.7287
 UYH  H45  H  HCH3  0   0.222  212.4236  168.0211  203.2389
 UYH  H46  H  HCH3  0   0.220  211.5409  166.6052  202.6737
 UYH  H47  H  HCH2  0   0.278  214.1375  170.6960  213.7342
 UYH  H48  H  HCH2  0   0.271  212.9424  171.9359  213.9808
 UYH  H49  H  HCH1  0   0.226  211.1775  167.5155  222.7189
 UYH  H50  H  HCH2  0   0.230  211.4923  170.7820  212.1904
 UYH  H51  H  HCH2  0   0.226  212.8635  169.7508  211.8423
 UYH  H52  H  HCH2  0   0.216  214.2449  171.8268  211.3861
 UYH  H53  H  HCH2  0   0.210  212.8333  172.8017  211.7250
 UYH  H54  H  HCH2  0   0.219  211.6312  171.5784  209.8268
 UYH  H55  H  HCH2  0   0.216  213.1532  170.8112  209.4361
 UYH  H56  H  HCH2  0   0.207  214.1787  173.0901  209.0870
 UYH  H57  H  HCH2  0   0.214  212.6566  173.8225  209.5400
 UYH  H58  H  HCH2  0   0.214  212.7790  173.8912  207.1577
 UYH  H59  H  HCH2  0   0.217  211.5474  172.7228  207.5734
 UYH  H60  H  HCH2  0   0.210  213.1814  170.8617  207.1376
 UYH  H61  H  HCH2  0   0.210  214.4146  172.0498  206.7755
 UYH  H62  H  HCH2  0   0.203  212.9880  172.9086  204.8848
 UYH  H63  H  HCH2  0   0.221  211.7652  171.7252  205.2864
 UYH  H64  H  HCH2  0   0.224  212.9578  170.8814  203.4189
 UYH  H65  H  HCH2  0   0.205  213.4075  169.8810  204.7774
 UYH  H66  H  HCH2  0   0.223  215.5535  171.1652  205.0074
 UYH  H67  H  HCH2  0   0.208  215.0742  172.1969  203.6861
 UYH  H68  H  HCH2  0   0.213  215.6519  169.1988  203.5702
 UYH  H69  H  HCH2  0   0.213  216.6693  170.4777  202.9494
 UYH  H70  H  HCH2  0   0.230  213.9438  169.6242  201.8688
 UYH  H71  H  HCH2  0   0.216  215.4997  169.3601  201.1302
 UYH  H72  H  HCH2  0   0.205  215.7853  171.8464  200.8742
 UYH  H73  H  HCH2  0   0.210  214.1987  172.0904  201.5690
 UYH  H74  H  HCH2  0   0.209  213.1747  170.7373  199.7346
 UYH  H75  H  HCH2  0   0.205  214.7551  170.5142  199.0172
 UYH  H76  H  HCH2  0   0.204  214.9771  172.9920  198.7342
 UYH  H77  H  HCH2  0   0.204  213.4006  173.2171  199.4580
 UYH  H78  H  HCH2  0   0.209  212.3618  171.8843  197.6133
 UYH  H79  H  HCH2  0   0.209  213.9367  171.6560  196.8899
 UYH  H80  H  HCH3  0   0.224  212.7230  173.5227  195.7647
 UYH  H81  H  HCH3  0   0.215  212.5711  174.3721  197.2998
 UYH  H82  H  HCH3  0   0.214  214.1583  174.1433  196.5743
 UYH  H83  H  HCH2  0   0.243  210.1212  171.5022  219.2715
 UYH  H84  H  HCH2  0   0.224  210.0090  169.8153  218.7466
 UYH  H85  H  HOH1  0   0.461  212.6649  167.0736  224.1961
 UYH  H86  H  HOH1  0   0.455  207.3564  171.1070  224.6128
 UYH  C10  C  C     0   0.585  210.2449  172.7962  216.6671

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
 UYH  C45  C44  single  1.522  0.020  1.522
 UYH  C44  C43  single  1.523  0.020  1.523
 UYH  C43  C42  single  1.523  0.020  1.523
 UYH  C42  C41  single  1.523  0.020  1.523
 UYH  C26  C27  single  1.523  0.020  1.523
 UYH  C26  C25  single  1.527  0.020  1.527
 UYH  C25  C24  single  1.526  0.020  1.526
 UYH  C41  C40  single  1.524  0.020  1.524
 UYH  C40  C39  single  1.528  0.020  1.528
 UYH  C24  C23  single  1.526  0.020  1.526
 UYH  C39  C38  single  1.529  0.020  1.529
 UYH  C23  C22  single  1.527  0.020  1.527
 UYH  C22  C21  single  1.528  0.020  1.528
 UYH  C38  C37  single  1.524  0.020  1.524
 UYH  C37  C36  single  1.526  0.020  1.526
 UYH  C21  C20  single  1.527  0.020  1.527
 UYH  C36  C35  single  1.524  0.020  1.524
 UYH  C20  C19  single  1.526  0.020  1.526
 UYH  C35  C34  single  1.525  0.020  1.525
 UYH  C34  C33  single  1.525  0.020  1.525
 UYH  C19  C18  single  1.530  0.020  1.530
 UYH  C33  C32  single  1.524  0.020  1.524
 UYH  C17  C18  single  1.528  0.020  1.528
 UYH  C17  C16  single  1.526  0.020  1.526
 UYH  C32  C31  single  1.523  0.020  1.523
 UYH  C16  C15  single  1.526  0.020  1.526
 UYH  C15  C14  single  1.524  0.020  1.524
 UYH  C31  C30  single  1.523  0.020  1.523
 UYH  C14  C13  single  1.524  0.020  1.524
 UYH  C30  C29  single  1.520  0.020  1.520
 UYH  C13  C12  single  1.523  0.020  1.523
 UYH  C29  C28  single  1.503  0.020  1.503
 UYH  C12  C11  single  1.531  0.020  1.531
 UYH  O10  C28  double  1.203  0.020  1.203
 UYH  C28  O8   single  1.337  0.020  1.337
 UYH  C11  C10  single  1.503  0.020  1.503
 UYH  O8   C9   single  1.423  0.020  1.423
 UYH  O7   C10  single  1.337  0.020  1.337
 UYH  O7   C8   single  1.429  0.020  1.429
 UYH  C10  O9   double  1.204  0.020  1.204
 UYH  C9   C8   single  1.518  0.020  1.518
 UYH  C8   C7   single  1.523  0.020  1.523
 UYH  C7   O1   single  1.412  0.020  1.412
 UYH  O1   C1   single  1.377  0.020  1.377
 UYH  C1   O6   single  1.402  0.020  1.402
 UYH  C1   C2   single  1.521  0.020  1.521
 UYH  O6   C5   single  1.415  0.020  1.415
 UYH  O2   C2   single  1.402  0.020  1.402
 UYH  C2   C3   single  1.525  0.020  1.525
 UYH  C5   C6   single  1.524  0.020  1.524
 UYH  C5   C4   single  1.530  0.020  1.530
 UYH  C6   O5   single  1.405  0.020  1.405
 UYH  C3   C4   single  1.530  0.020  1.530
 UYH  C3   O3   single  1.414  0.020  1.414
 UYH  C4   O4   single  1.404  0.020  1.404
 UYH  C2   H1   single  0.970  0.020  1.090
 UYH  C4   H2   single  0.970  0.020  1.090
 UYH  C5   H3   single  0.970  0.020  1.090
 UYH  C6   H4   single  0.970  0.020  1.090
 UYH  C6   H5   single  0.970  0.020  1.090
 UYH  C8   H6   single  0.970  0.020  1.090
 UYH  C9   H7   single  0.970  0.020  1.090
 UYH  C9   H8   single  0.970  0.020  1.090
 UYH  C11  H9   single  0.970  0.020  1.090
 UYH  C11  H10  single  0.970  0.020  1.090
 UYH  C12  H11  single  0.970  0.020  1.090
 UYH  C12  H12  single  0.970  0.020  1.090
 UYH  O4   H13  single  0.850  0.020  0.980
 UYH  O2   H14  single  0.850  0.020  0.980
 UYH  C1   H15  single  0.970  0.020  1.090
 UYH  C13  H16  single  0.970  0.020  1.090
 UYH  C13  H17  single  0.970  0.020  1.090
 UYH  C14  H18  single  0.970  0.020  1.090
 UYH  C14  H19  single  0.970  0.020  1.090
 UYH  C15  H20  single  0.970  0.020  1.090
 UYH  C15  H21  single  0.970  0.020  1.090
 UYH  C16  H22  single  0.970  0.020  1.090
 UYH  C16  H23  single  0.970  0.020  1.090
 UYH  C17  H24  single  0.970  0.020  1.090
 UYH  C17  H25  single  0.970  0.020  1.090
 UYH  C18  H26  single  0.970  0.020  1.090
 UYH  C18  H27  single  0.970  0.020  1.090
 UYH  C19  H28  single  0.970  0.020  1.090
 UYH  C19  H29  single  0.970  0.020  1.090
 UYH  C20  H30  single  0.970  0.020  1.090
 UYH  C20  H31  single  0.970  0.020  1.090
 UYH  C21  H32  single  0.970  0.020  1.090
 UYH  C21  H33  single  0.970  0.020  1.090
 UYH  C22  H34  single  0.970  0.020  1.090
 UYH  C22  H35  single  0.970  0.020  1.090
 UYH  C23  H36  single  0.970  0.020  1.090
 UYH  C23  H37  single  0.970  0.020  1.090
 UYH  C24  H38  single  0.970  0.020  1.090
 UYH  C24  H39  single  0.970  0.020  1.090
 UYH  C25  H40  single  0.970  0.020  1.090
 UYH  C25  H41  single  0.970  0.020  1.090
 UYH  C26  H42  single  0.970  0.020  1.090
 UYH  C26  H43  single  0.970  0.020  1.090
 UYH  C27  H44  single  0.970  0.020  1.090
 UYH  C27  H45  single  0.970  0.020  1.090
 UYH  C27  H46  single  0.970  0.020  1.090
 UYH  C29  H47  single  0.970  0.020  1.090
 UYH  C29  H48  single  0.970  0.020  1.090
 UYH  C3   H49  single  0.970  0.020  1.090
 UYH  C30  H50  single  0.970  0.020  1.090
 UYH  C30  H51  single  0.970  0.020  1.090
 UYH  C31  H52  single  0.970  0.020  1.090
 UYH  C31  H53  single  0.970  0.020  1.090
 UYH  C32  H54  single  0.970  0.020  1.090
 UYH  C32  H55  single  0.970  0.020  1.090
 UYH  C33  H56  single  0.970  0.020  1.090
 UYH  C33  H57  single  0.970  0.020  1.090
 UYH  C34  H58  single  0.970  0.020  1.090
 UYH  C34  H59  single  0.970  0.020  1.090
 UYH  C35  H60  single  0.970  0.020  1.090
 UYH  C35  H61  single  0.970  0.020  1.090
 UYH  C36  H62  single  0.970  0.020  1.090
 UYH  C36  H63  single  0.970  0.020  1.090
 UYH  C37  H64  single  0.970  0.020  1.090
 UYH  C37  H65  single  0.970  0.020  1.090
 UYH  C38  H66  single  0.970  0.020  1.090
 UYH  C38  H67  single  0.970  0.020  1.090
 UYH  C39  H68  single  0.970  0.020  1.090
 UYH  C39  H69  single  0.970  0.020  1.090
 UYH  C40  H70  single  0.970  0.020  1.090
 UYH  C40  H71  single  0.970  0.020  1.090
 UYH  C41  H72  single  0.970  0.020  1.090
 UYH  C41  H73  single  0.970  0.020  1.090
 UYH  C42  H74  single  0.970  0.020  1.090
 UYH  C42  H75  single  0.970  0.020  1.090
 UYH  C43  H76  single  0.970  0.020  1.090
 UYH  C43  H77  single  0.970  0.020  1.090
 UYH  C44  H78  single  0.970  0.020  1.090
 UYH  C44  H79  single  0.970  0.020  1.090
 UYH  C45  H80  single  0.970  0.020  1.090
 UYH  C45  H81  single  0.970  0.020  1.090
 UYH  C45  H82  single  0.970  0.020  1.090
 UYH  C7   H83  single  0.970  0.020  1.090
 UYH  C7   H84  single  0.970  0.020  1.090
 UYH  O3   H85  single  0.850  0.020  0.980
 UYH  O5   H86  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
 UYH  H1   C2   C3   108.80  3.000
 UYH  H1   C2   C1   108.02  3.000
 UYH  C3   C2   C1   107.80  3.000
 UYH  H1   C2   O2   111.52  3.000
 UYH  C3   C2   O2   112.13  3.000
 UYH  C1   C2   O2   108.43  3.000
 UYH  H2   C4   C3   108.34  3.000
 UYH  H2   C4   O4   111.16  3.000
 UYH  C3   C4   O4   111.13  3.000
 UYH  H2   C4   C5   107.63  3.000
 UYH  O4   C4   C5   109.22  3.000
 UYH  C3   C4   C5   109.28  3.000
 UYH  H3   C5   O6   110.23  3.000
 UYH  H3   C5   C6   108.80  3.000
 UYH  O6   C5   C6   105.00  3.000
 UYH  H3   C5   C4   109.09  3.000
 UYH  C6   C5   C4   115.29  3.000
 UYH  O6   C5   C4   108.32  3.000
 UYH  H5   C6   H4   106.89  3.000
 UYH  H5   C6   O5   111.30  3.000
 UYH  H4   C6   O5   112.05  3.000
 UYH  H5   C6   C5   107.10  3.000
 UYH  H4   C6   C5   109.11  3.000
 UYH  O5   C6   C5   110.22  3.000
 UYH  H6   C8   O7   109.92  3.000
 UYH  H6   C8   C7   109.61  3.000
 UYH  O7   C8   C7   108.94  3.000
 UYH  H6   C8   C9   109.42  3.000
 UYH  C7   C8   C9   112.32  3.000
 UYH  O7   C8   C9   106.57  3.000
 UYH  H8   C9   H7   108.31  3.000
 UYH  H8   C9   O8   107.16  3.000
 UYH  H7   C9   O8   111.88  3.000
 UYH  H8   C9   C8   109.66  3.000
 UYH  H7   C9   C8   111.23  3.000
 UYH  O8   C9   C8   108.49  3.000
 UYH  H10  C11  H9   107.05  3.000
 UYH  H10  C11  C12  109.34  3.000
 UYH  H9   C11  C12  109.93  3.000
 UYH  H10  C11  C10  108.51  3.000
 UYH  H9   C11  C10  107.32  3.000
 UYH  C12  C11  C10  114.43  3.000
 UYH  H12  C12  H11  106.70  3.000
 UYH  H12  C12  C13  109.29  3.000
 UYH  H11  C12  C13  109.79  3.000
 UYH  H12  C12  C11  109.85  3.000
 UYH  H11  C12  C11  110.17  3.000
 UYH  C13  C12  C11  110.94  3.000
 UYH  H13  O4   C4   108.06  3.000
 UYH  H14  O2   C2   107.79  3.000
 UYH  H15  C1   O6   109.58  3.000
 UYH  H15  C1   O1   110.68  3.000
 UYH  O6   C1   O1   108.23  3.000
 UYH  H15  C1   C2   109.47  3.000
 UYH  O6   C1   C2   109.46  3.000
 UYH  O1   C1   C2   109.39  3.000
 UYH  H17  C13  H16  106.04  3.000
 UYH  H17  C13  C14  109.23  3.000
 UYH  H16  C13  C14  109.06  3.000
 UYH  H17  C13  C12  109.34  3.000
 UYH  H16  C13  C12  109.00  3.000
 UYH  C14  C13  C12  113.89  3.000
 UYH  H19  C14  H18  106.19  3.000
 UYH  H19  C14  C15  109.25  3.000
 UYH  H18  C14  C15  110.55  3.000
 UYH  H19  C14  C13  109.52  3.000
 UYH  H18  C14  C13  109.37  3.000
 UYH  C15  C14  C13  111.80  3.000
 UYH  H21  C15  H20  105.58  3.000
 UYH  H21  C15  C16  109.76  3.000
 UYH  H20  C15  C16  108.29  3.000
 UYH  H21  C15  C14  109.29  3.000
 UYH  H20  C15  C14  108.41  3.000
 UYH  C16  C15  C14  115.07  3.000
 UYH  H23  C16  H22  106.03  3.000
 UYH  H23  C16  C17  108.25  3.000
 UYH  H22  C16  C17  109.01  3.000
 UYH  H23  C16  C15  108.28  3.000
 UYH  H22  C16  C15  109.11  3.000
 UYH  C17  C16  C15  115.72  3.000
 UYH  H25  C17  H24  105.31  3.000
 UYH  H25  C17  C18  109.59  3.000
 UYH  H24  C17  C18  108.76  3.000
 UYH  H25  C17  C16  107.93  3.000
 UYH  H24  C17  C16  110.39  3.000
 UYH  C18  C17  C16  114.46  3.000
 UYH  H27  C18  H26  105.76  3.000
 UYH  H27  C18  C19  110.14  3.000
 UYH  H26  C18  C19  108.97  3.000
 UYH  H27  C18  C17  109.23  3.000
 UYH  H26  C18  C17  109.97  3.000
 UYH  C19  C18  C17  112.55  3.000
 UYH  H29  C19  H28  105.99  3.000
 UYH  H29  C19  C20  110.72  3.000
 UYH  H28  C19  C20  108.60  3.000
 UYH  H29  C19  C18  109.00  3.000
 UYH  H28  C19  C18  110.25  3.000
 UYH  C20  C19  C18  112.10  3.000
 UYH  H31  C20  H30  105.29  3.000
 UYH  H31  C20  C21  108.85  3.000
 UYH  H30  C20  C21  109.87  3.000
 UYH  H31  C20  C19  107.94  3.000
 UYH  H30  C20  C19  109.90  3.000
 UYH  C21  C20  C19  114.55  3.000
 UYH  H33  C21  H32  105.78  3.000
 UYH  H33  C21  C22  109.30  3.000
 UYH  H32  C21  C22  108.24  3.000
 UYH  H33  C21  C20  109.01  3.000
 UYH  H32  C21  C20  108.90  3.000
 UYH  C22  C21  C20  115.19  3.000
 UYH  H35  C22  H34  105.82  3.000
 UYH  H35  C22  C23  109.14  3.000
 UYH  H34  C22  C23  109.62  3.000
 UYH  H35  C22  C21  110.45  3.000
 UYH  H34  C22  C21  108.12  3.000
 UYH  C23  C22  C21  113.42  3.000
 UYH  H37  C23  H36  105.93  3.000
 UYH  H37  C23  C24  109.07  3.000
 UYH  H36  C23  C24  108.53  3.000
 UYH  H37  C23  C22  109.24  3.000
 UYH  H36  C23  C22  109.33  3.000
 UYH  C24  C23  C22  114.41  3.000
 UYH  H39  C24  H38  105.78  3.000
 UYH  H39  C24  C25  108.19  3.000
 UYH  H38  C24  C25  110.44  3.000
 UYH  H39  C24  C23  108.64  3.000
 UYH  H38  C24  C23  109.25  3.000
 UYH  C25  C24  C23  114.18  3.000
 UYH  H41  C25  H40  105.98  3.000
 UYH  H41  C25  C26  108.83  3.000
 UYH  H40  C25  C26  108.96  3.000
 UYH  H41  C25  C24  110.41  3.000
 UYH  H40  C25  C24  108.48  3.000
 UYH  C26  C25  C24  113.88  3.000
 UYH  H43  C26  H42  105.96  3.000
 UYH  H43  C26  C27  108.98  3.000
 UYH  H42  C26  C27  109.55  3.000
 UYH  H43  C26  C25  108.89  3.000
 UYH  H42  C26  C25  109.34  3.000
 UYH  C27  C26  C25  113.81  3.000
 UYH  H46  C27  H45  107.61  3.000
 UYH  H46  C27  H44  107.57  3.000
 UYH  H45  C27  H44  107.32  3.000
 UYH  H46  C27  C26  110.95  3.000
 UYH  H45  C27  C26  111.90  3.000
 UYH  H44  C27  C26  111.28  3.000
 UYH  O8   C28  C29  110.39  3.000
 UYH  O8   C28  O10  123.97  3.000
 UYH  C29  C28  O10  125.63  3.000
 UYH  H48  C29  H47  105.18  3.000
 UYH  H48  C29  C30  109.97  3.000
 UYH  H47  C29  C30  110.86  3.000
 UYH  H48  C29  C28  106.70  3.000
 UYH  H47  C29  C28  108.87  3.000
 UYH  C30  C29  C28  114.76  3.000
 UYH  H49  C3   O3   110.48  3.000
 UYH  H49  C3   C4   108.01  3.000
 UYH  O3   C3   C4   110.90  3.000
 UYH  H49  C3   C2   108.05  3.000
 UYH  O3   C3   C2   108.18  3.000
 UYH  C4   C3   C2   111.19  3.000
 UYH  H51  C30  H50  106.38  3.000
 UYH  H51  C30  C31  110.19  3.000
 UYH  H50  C30  C31  108.82  3.000
 UYH  H51  C30  C29  110.14  3.000
 UYH  H50  C30  C29  110.00  3.000
 UYH  C31  C30  C29  111.19  3.000
 UYH  H53  C31  H52  105.86  3.000
 UYH  H53  C31  C32  109.22  3.000
 UYH  H52  C31  C32  109.46  3.000
 UYH  H53  C31  C30  108.46  3.000
 UYH  H52  C31  C30  109.88  3.000
 UYH  C32  C31  C30  113.66  3.000
 UYH  H55  C32  H54  105.99  3.000
 UYH  H55  C32  C33  110.59  3.000
 UYH  H54  C32  C33  108.70  3.000
 UYH  H55  C32  C31  109.41  3.000
 UYH  H54  C32  C31  109.47  3.000
 UYH  C33  C32  C31  112.47  3.000
 UYH  H57  C33  H56  105.92  3.000
 UYH  H57  C33  C34  108.76  3.000
 UYH  H56  C33  C34  109.46  3.000
 UYH  H57  C33  C32  108.13  3.000
 UYH  H56  C33  C32  109.67  3.000
 UYH  C34  C33  C32  114.54  3.000
 UYH  H59  C34  H58  105.82  3.000
 UYH  H59  C34  C35  109.32  3.000
 UYH  H58  C34  C35  108.51  3.000
 UYH  H59  C34  C33  109.30  3.000
 UYH  H58  C34  C33  108.75  3.000
 UYH  C35  C34  C33  114.77  3.000
 UYH  H61  C35  H60  106.13  3.000
 UYH  H61  C35  C36  110.36  3.000
 UYH  H60  C35  C36  108.84  3.000
 UYH  H61  C35  C34  108.85  3.000
 UYH  H60  C35  C34  110.41  3.000
 UYH  C36  C35  C34  112.08  3.000
 UYH  H63  C36  H62  105.83  3.000
 UYH  H63  C36  C37  108.78  3.000
 UYH  H62  C36  C37  109.07  3.000
 UYH  H63  C36  C35  108.52  3.000
 UYH  H62  C36  C35  109.25  3.000
 UYH  C37  C36  C35  115.00  3.000
 UYH  H65  C37  H64  105.69  3.000
 UYH  H65  C37  C38  109.69  3.000
 UYH  H64  C37  C38  109.15  3.000
 UYH  H65  C37  C36  109.69  3.000
 UYH  H64  C37  C36  108.03  3.000
 UYH  C38  C37  C36  114.23  3.000
 UYH  H67  C38  H66  105.60  3.000
 UYH  H67  C38  C39  109.89  3.000
 UYH  H66  C38  C39  108.31  3.000
 UYH  H67  C38  C37  108.92  3.000
 UYH  H66  C38  C37  110.00  3.000
 UYH  C39  C38  C37  113.80  3.000
 UYH  H69  C39  H68  105.95  3.000
 UYH  H69  C39  C40  109.02  3.000
 UYH  H68  C39  C40  108.63  3.000
 UYH  H69  C39  C38  108.69  3.000
 UYH  H68  C39  C38  108.92  3.000
 UYH  C40  C39  C38  115.23  3.000
 UYH  H71  C40  H70  105.49  3.000
 UYH  H71  C40  C41  108.98  3.000
 UYH  H70  C40  C41  108.97  3.000
 UYH  H71  C40  C39  108.55  3.000
 UYH  H70  C40  C39  109.88  3.000
 UYH  C41  C40  C39  114.58  3.000
 UYH  H73  C41  H72  105.94  3.000
 UYH  H73  C41  C42  108.76  3.000
 UYH  H72  C41  C42  109.58  3.000
 UYH  H73  C41  C40  109.97  3.000
 UYH  H72  C41  C40  109.52  3.000
 UYH  C42  C41  C40  112.84  3.000
 UYH  H75  C42  H74  105.93  3.000
 UYH  H75  C42  C43  109.39  3.000
 UYH  H74  C42  C43  109.28  3.000
 UYH  H75  C42  C41  109.49  3.000
 UYH  H74  C42  C41  109.19  3.000
 UYH  C43  C42  C41  113.29  3.000
 UYH  H77  C43  H76  105.93  3.000
 UYH  H77  C43  C44  109.28  3.000
 UYH  H76  C43  C44  109.32  3.000
 UYH  H77  C43  C42  109.31  3.000
 UYH  H76  C43  C42  109.32  3.000
 UYH  C44  C43  C42  113.42  3.000
 UYH  H79  C44  H78  106.00  3.000
 UYH  H79  C44  C45  109.54  3.000
 UYH  H78  C44  C45  109.55  3.000
 UYH  H79  C44  C43  109.28  3.000
 UYH  H78  C44  C43  109.28  3.000
 UYH  C45  C44  C43  112.95  3.000
 UYH  H82  C45  H81  107.45  3.000
 UYH  H82  C45  H80  107.59  3.000
 UYH  H81  C45  H80  107.60  3.000
 UYH  H82  C45  C44  111.17  3.000
 UYH  H81  C45  C44  111.19  3.000
 UYH  H80  C45  C44  111.63  3.000
 UYH  H84  C7   H83  107.70  3.000
 UYH  H84  C7   O1   111.09  3.000
 UYH  H83  C7   O1   111.17  3.000
 UYH  H84  C7   C8   110.04  3.000
 UYH  H83  C7   C8   109.62  3.000
 UYH  O1   C7   C8   107.22  3.000
 UYH  C7   O1   C1   115.14  3.000
 UYH  H85  O3   C3   109.19  3.000
 UYH  H86  O5   C6   107.69  3.000
 UYH  C1   O6   C5   114.63  3.000
 UYH  C10  O7   C8   119.05  3.000
 UYH  C28  O8   C9   119.92  3.000
 UYH  O7   C10  C11  111.87  3.000
 UYH  O7   C10  O9   123.24  3.000
 UYH  C11  C10  O9   124.89  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
 UYH  Var_01   C1   O1   C7   C8   -162.98  30.0  3
 UYH  Var_02   H83  C7   O1   C1     77.22  30.0  1
 UYH  Var_03   H84  C7   O1   C1    -42.70  30.0  1
 UYH  Var_04   C11  C10  O7   C8    177.43  30.0  3
 UYH  Var_05   O9   C10  O7   C8     -2.90  30.0  3
 UYH  Var_06   C28  O8   C9   C8   -100.91  30.0  1
 UYH  Var_07   C29  C28  O8   C9    164.35  30.0  2
 UYH  Var_08   O10  C28  O8   C9    -15.12  30.0  2
 UYH  Var_09   C12  C11  C10  O9    120.67  30.0  2
 UYH  Var_10   C13  C12  C11  C10  -172.07  30.0  2
 UYH  Var_11   C30  C29  C28  O10    -2.22  30.0  1
 UYH  Var_12   C14  C13  C12  C11   179.70  30.0  1
 UYH  Var_13   C15  C14  C13  C12  -176.29  30.0  2
 UYH  Var_14   O7   C10  C11  C12   -59.67  30.0  3
 UYH  Var_15   C16  C15  C14  C13   177.75  30.0  1
 UYH  Var_16   C17  C16  C15  C14    65.42  30.0  2
 UYH  Var_17   C18  C17  C16  C15    53.23  30.0  1
 UYH  Var_18   C19  C18  C17  C16   158.92  30.0  3
 UYH  Var_19   C20  C19  C18  C17   -82.73  30.0  1
 UYH  Var_20   C21  C20  C19  C18   171.07  30.0  2
 UYH  Var_21   C22  C21  C20  C19   -71.77  30.0  1
 UYH  Var_22   C23  C22  C21  C20   -62.61  30.0  2
 UYH  Var_23   C24  C23  C22  C21  -170.19  30.0  2
 UYH  Var_24   C25  C24  C23  C22    69.39  30.0  1
 UYH  Var_25   C26  C25  C24  C23   174.22  30.0  1
 UYH  Var_26   C27  C26  C25  C24    65.92  30.0  2
 UYH  Var_27   C31  C30  C29  C28   167.90  30.0  2
 UYH  Var_28   C32  C31  C30  C29   179.32  30.0  1
 UYH  Var_29   C33  C32  C31  C30   169.98  30.0  2
 UYH  Var_30   O8   C28  C29  C30   178.32  30.0  3
 UYH  Var_31   C34  C33  C32  C31  -177.53  30.0  2
 UYH  Var_32   C35  C34  C33  C32   -68.65  30.0  1
 UYH  Var_33   C36  C35  C34  C33  -178.76  30.0  3
 UYH  Var_34   C37  C36  C35  C34   179.97  30.0  1
 UYH  Var_35   C38  C37  C36  C35   -68.67  30.0  2
 UYH  Var_36   C39  C38  C37  C36  -177.90  30.0  1
 UYH  Var_37   C40  C39  C38  C37    56.73  30.0  2
 UYH  Var_38   C41  C40  C39  C38    56.29  30.0  2
 UYH  Var_39   C42  C41  C40  C39   177.73  30.0  1
 UYH  Var_40   C43  C42  C41  C40   179.15  30.0  2
 UYH  Var_41   C44  C43  C42  C41  -179.51  30.0  1
 UYH  Var_42   C45  C44  C43  C42  -179.90  30.0  2
 UYH  Var_43   H9   C11  C10  O9     -1.59  30.0  2
 UYH  Var_44   H10  C11  C10  O9   -116.95  30.0  2
 UYH  Var_45   H11  C12  C11  C10    66.15  30.0  2
 UYH  Var_46   H12  C12  C11  C10   -51.12  30.0  2
 UYH  Var_47   H47  C29  C28  O10  -127.11  30.0  1
 UYH  Var_48   H48  C29  C28  O10   119.85  30.0  1
 UYH  Var_49   H16  C13  C12  C11    57.69  30.0  1
 UYH  Var_50   H17  C13  C12  C11   -57.81  30.0  1
 UYH  Var_51   H18  C14  C13  C12    60.94  30.0  2
 UYH  Var_52   H19  C14  C13  C12   -55.05  30.0  2
 UYH  Var_53   H20  C15  C14  C13    56.35  30.0  1
 UYH  Var_54   H21  C15  C14  C13   -58.26  30.0  1
 UYH  Var_55   H9   C11  C12  C13   -51.24  30.0  3
 UYH  Var_56   H10  C11  C12  C13    66.00  30.0  3
 UYH  Var_57   H22  C16  C15  C14   -57.92  30.0  2
 UYH  Var_58   H23  C16  C15  C14  -172.89  30.0  2
 UYH  Var_59   H11  C12  C13  C14   -58.29  30.0  3
 UYH  Var_60   H12  C12  C13  C14    58.43  30.0  3
 UYH  Var_61   H24  C17  C16  C15   -69.86  30.0  1
 UYH  Var_62   H25  C17  C16  C15   175.53  30.0  1
 UYH  Var_63   H16  C13  C14  C15   -54.30  30.0  3
 UYH  Var_64   H17  C13  C14  C15    61.17  30.0  3
 UYH  Var_65   H26  C18  C17  C16    37.23  30.0  3
 UYH  Var_66   H27  C18  C17  C16   -78.42  30.0  3
 UYH  Var_67   H18  C14  C15  C16   -60.15  30.0  3
 UYH  Var_68   H19  C14  C15  C16    56.35  30.0  3
 UYH  Var_69   H28  C19  C18  C17   156.16  30.0  1
 UYH  Var_70   H29  C19  C18  C17    40.21  30.0  1
 UYH  Var_71   H20  C15  C16  C17  -173.12  30.0  3
 UYH  Var_72   H21  C15  C16  C17   -58.33  30.0  3
 UYH  Var_73   H30  C20  C19  C18    46.82  30.0  2
 UYH  Var_74   H31  C20  C19  C18   -67.51  30.0  2
 UYH  Var_75   H22  C16  C17  C18   176.62  30.0  3
 UYH  Var_76   H23  C16  C17  C18   -68.47  30.0  3
 UYH  Var_77   H32  C21  C20  C19   166.45  30.0  1
 UYH  Var_78   H33  C21  C20  C19    51.49  30.0  1
 UYH  Var_79   H24  C17  C18  C19   -77.11  30.0  1
 UYH  Var_80   H25  C17  C18  C19    37.52  30.0  1
 UYH  Var_81   H34  C22  C21  C20   175.60  30.0  2
 UYH  Var_82   H35  C22  C21  C20    60.25  30.0  2
 UYH  Var_83   H26  C18  C19  C20    39.54  30.0  3
 UYH  Var_84   H27  C18  C19  C20   155.13  30.0  3
 UYH  Var_85   H36  C23  C22  C21    67.88  30.0  2
 UYH  Var_86   H37  C23  C22  C21   -47.61  30.0  2
 UYH  Var_87   H28  C19  C20  C21   -66.86  30.0  3
 UYH  Var_88   H29  C19  C20  C21    49.11  30.0  3
 UYH  Var_89   H38  C24  C23  C22   -54.83  30.0  1
 UYH  Var_90   H39  C24  C23  C22  -169.78  30.0  1
 UYH  Var_91   H30  C20  C21  C22    52.50  30.0  3
 UYH  Var_92   H31  C20  C21  C22   167.31  30.0  3
 UYH  Var_93   H40  C25  C24  C23    52.71  30.0  1
 UYH  Var_94   H41  C25  C24  C23   -63.01  30.0  1
 UYH  Var_95   H32  C21  C22  C23    59.52  30.0  3
 UYH  Var_96   H33  C21  C22  C23   174.28  30.0  3
 UYH  Var_97   H42  C26  C25  C24   -56.93  30.0  2
 UYH  Var_98   H43  C26  C25  C24  -172.28  30.0  2
 UYH  Var_99   H34  C22  C23  C24   -49.24  30.0  3
 UYH  Var_100  H35  C22  C23  C24    66.22  30.0  3
 UYH  Var_101  H44  C27  C26  C25   176.66  30.0  3
 UYH  Var_102  H45  C27  C26  C25   -63.28  30.0  3
 UYH  Var_103  H46  C27  C26  C25    56.92  30.0  3
 UYH  Var_104  H36  C23  C24  C25  -168.24  30.0  3
 UYH  Var_105  H37  C23  C24  C25   -53.28  30.0  3
 UYH  Var_106  H38  C24  C25  C26   -62.20  30.0  3
 UYH  Var_107  H39  C24  C25  C26    53.14  30.0  3
 UYH  Var_108  H40  C25  C26  C27  -172.84  30.0  3
 UYH  Var_109  H41  C25  C26  C27   -57.71  30.0  3
 UYH  Var_110  H50  C30  C29  C28    47.29  30.0  2
 UYH  Var_111  H51  C30  C29  C28   -69.66  30.0  2
 UYH  Var_112  H7   C9   O8   C28    22.18  30.0  3
 UYH  Var_113  H8   C9   O8   C28   140.76  30.0  3
 UYH  Var_114  H52  C31  C30  C29    56.28  30.0  1
 UYH  Var_115  H53  C31  C30  C29   -59.00  30.0  1
 UYH  Var_116  H54  C32  C31  C30    49.04  30.0  2
 UYH  Var_117  H55  C32  C31  C30   -66.70  30.0  2
 UYH  Var_118  H56  C33  C32  C31    58.96  30.0  2
 UYH  Var_119  H57  C33  C32  C31   -56.11  30.0  2
 UYH  Var_120  H47  C29  C30  C31   -68.27  30.0  3
 UYH  Var_121  H48  C29  C30  C31    47.61  30.0  3
 UYH  Var_122  H58  C34  C33  C32   169.63  30.0  1
 UYH  Var_123  H59  C34  C33  C32    54.55  30.0  1
 UYH  Var_124  H50  C30  C31  C32   -59.38  30.0  3
 UYH  Var_125  H51  C30  C31  C32    56.91  30.0  3
 UYH  Var_126  H60  C35  C34  C33    59.72  30.0  3
 UYH  Var_127  H61  C35  C34  C33   -56.40  30.0  3
 UYH  Var_128  H52  C31  C32  C33   -66.76  30.0  3
 UYH  Var_129  H53  C31  C32  C33    48.72  30.0  3
 UYH  Var_130  H62  C36  C35  C34    56.96  30.0  1
 UYH  Var_131  H63  C36  C35  C34   -57.97  30.0  1
 UYH  Var_132  H54  C32  C33  C34   -56.15  30.0  3
 UYH  Var_133  H55  C32  C33  C34    59.81  30.0  3
 UYH  Var_134  H64  C37  C36  C35   169.67  30.0  2
 UYH  Var_135  H65  C37  C36  C35    54.93  30.0  2
 UYH  Var_136  H56  C33  C34  C35    54.97  30.0  3
 UYH  Var_137  H57  C33  C34  C35   170.27  30.0  3
 UYH  Var_138  H66  C38  C37  C36    60.37  30.0  1
 UYH  Var_139  H67  C38  C37  C36   -54.92  30.0  1
 UYH  Var_140  H58  C34  C35  C36   -56.91  30.0  3
 UYH  Var_141  H59  C34  C35  C36    58.05  30.0  3
 UYH  Var_142  H68  C39  C38  C37   -65.61  30.0  2
 UYH  Var_143  H69  C39  C38  C37   179.39  30.0  2
 UYH  Var_144  H60  C35  C36  C37   -57.62  30.0  3
 UYH  Var_145  H61  C35  C36  C37    58.47  30.0  3
 UYH  Var_146  H70  C40  C39  C38   -66.77  30.0  2
 UYH  Var_147  H71  C40  C39  C38   178.34  30.0  2
 UYH  Var_148  H62  C36  C37  C38    54.42  30.0  3
 UYH  Var_149  H63  C36  C37  C38   169.41  30.0  3
 UYH  Var_150  H72  C41  C40  C39    55.37  30.0  1
 UYH  Var_151  H73  C41  C40  C39   -60.66  30.0  1
 UYH  Var_152  H64  C37  C38  C39   -56.87  30.0  3
 UYH  Var_153  H65  C37  C38  C39    58.49  30.0  3
 UYH  Var_154  H74  C42  C41  C40    57.12  30.0  2
 UYH  Var_155  H75  C42  C41  C40   -58.45  30.0  2
 UYH  Var_156  H66  C38  C39  C40   179.39  30.0  3
 UYH  Var_157  H67  C38  C39  C40   -65.72  30.0  3
 UYH  Var_158  H76  C43  C42  C41    58.22  30.0  1
 UYH  Var_159  H77  C43  C42  C41   -57.31  30.0  1
 UYH  Var_160  H68  C39  C40  C41   178.78  30.0  3
 UYH  Var_161  H69  C39  C40  C41   -66.20  30.0  3
 UYH  Var_162  H78  C44  C43  C42    57.88  30.0  2
 UYH  Var_163  H79  C44  C43  C42   -57.69  30.0  2
 UYH  Var_164  H70  C40  C41  C42   -58.72  30.0  3
 UYH  Var_165  H71  C40  C41  C42    55.91  30.0  3
 UYH  Var_166  H80  C45  C44  C43   179.87  30.0  3
 UYH  Var_167  H81  C45  C44  C43   -59.95  30.0  3
 UYH  Var_168  H82  C45  C44  C43    59.73  30.0  3
 UYH  Var_169  H72  C41  C42  C43   -58.53  30.0  3
 UYH  Var_170  H73  C41  C42  C43    56.85  30.0  3
 UYH  Var_171  H74  C42  C43  C44   -57.53  30.0  3
 UYH  Var_172  H75  C42  C43  C44    58.03  30.0  3
 UYH  Var_173  H76  C43  C44  C45   -57.63  30.0  3
 UYH  Var_174  H77  C43  C44  C45    57.88  30.0  3
 UYH  Var_175  H9   C11  C10  O7    178.07  30.0  2
 UYH  Var_176  H10  C11  C10  O7     62.72  30.0  2
 UYH  Var_177  H47  C29  C28  O8     53.43  30.0  1
 UYH  Var_178  H48  C29  C28  O8    -59.61  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
 UYH  chir_01  C2  C1  O2  C3  positiv
 UYH  chir_02  C4  O4  C3  C5  negativ
 UYH  chir_03  C5  O6  C4  C6  negativ
 UYH  chir_04  C8  O7  C9  C7  positiv
 UYH  chir_05  C1  O1  O6  C2  positiv
 UYH  chir_06  C3  O3  C2  C4  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
 UYH  plan-1  O10  0.020
 UYH  plan-1  C28  0.020
 UYH  plan-1  C29  0.020
 UYH  plan-1  O8   0.020
 UYH  plan-2  O9   0.020
 UYH  plan-2  C11  0.020
 UYH  plan-2  O7   0.020
 UYH  plan-2  C10  0.020

