# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 29 23:14:56 2022
#   Inital geometry file: a 357 line input string
#   Ligand name: (2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-6-[2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]-4-[(1~{R},2~{R},4~{S},5'~{R},6~{R},7~{R},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxy-butoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@@H]4[C@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@H]2C)OCC[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]8O)[C@H](O)[C@H]7O)CO[C@@H]9O[C@@H](CO)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@@H]9O
#
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
 J4U  J4U  (2~{R},3~{S},4~{S},5~{S},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{S},4~{R},5~{R},6~{R})-2-(hydroxymethyl)-6-[2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]-4-[(1~{R},2~{R},4~{S},5'~{R},6~{R},7~{R},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxy-butoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol  ligand  173  81  .  2022-03-30  2022-03-30
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_J4U
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
 J4U  C13  C  C     0   0.215  161.3551  172.6342  181.6027
 J4U  C15  C  CH2   0  -0.495  161.3243  170.3310  180.6691
 J4U  C16  C  CH2   0  -0.567  161.3741  173.5604  182.7891
 J4U  C17  C  CH1   0   0.106  160.9007  174.9750  182.4766
 J4U  C01  C  CH3   0  -0.684  162.7989  170.5532  175.8946
 J4U  C03  C  C     0  -0.236  160.5347  169.3839  176.4661
 J4U  C04  C  C     0   0.053  161.1303  168.1557  177.1320
 J4U  C06  C  CR15  0  -0.259  161.9759  170.2039  178.2093
 J4U  C07  C  CH1   0  -0.208  161.0404  170.8403  179.2454
 J4U  C08  C  CH1   0  -0.185  161.0367  172.3894  179.1394
 J4U  C10  C  CH2   0  -0.427  160.8479  171.9050  176.6795
 J4U  C18  C  CH2   0  -0.467  161.7132  175.5092  181.3151
 J4U  C19  C  CH2   0  -0.441  161.4789  174.6501  180.0827
 J4U  C02  C  CR5   0  -0.024  161.5331  170.5305  176.7560
 J4U  C05  C  CH2   0  -0.477  162.0371  168.6610  178.2522
 J4U  C09  C  CH2   0  -0.448  161.4112  172.8536  177.7255
 J4U  C1   C  CH1   0   0.294  167.3443  169.5155  186.6694
 J4U  C11  C  CT    0  -0.140  161.8100  173.1508  180.2490
 J4U  C12  C  CH3   0  -0.661  163.3325  172.9547  180.1747
 J4U  C14  C  C1    0  -0.332  161.0921  171.3362  181.7516
 J4U  C1B  C  CH1   0   0.329  163.0589  172.5442  187.4544
 J4U  C1C  C  CR16  0   0.319  164.5705  177.4415  187.3570
 J4U  C2   C  CH1   0  -0.004  168.7988  169.7189  186.1866
 J4U  C21  C  CH1   0  -0.011  169.7152  180.8745  187.5621
 J4U  C22  C  CH2   0  -0.481  160.7101  176.2006  185.8999
 J4U  C23  C  CH1   0  -0.284  161.8061  175.2560  186.4072
 J4U  C24  C  CH2   0  -0.204  161.1954  173.9993  187.0389
 J4U  C2B  C  CH1   0  -0.054  163.1454  171.0541  187.7570
 J4U  C2C  C  CR16  0  -0.066  165.7696  176.4664  187.5307
 J4U  C3   C  CH1   0  -0.001  169.7225  168.6592  186.8083
 J4U  C31  C  CH1   0   0.011  170.8064  181.0203  186.5121
 J4U  C3B  C  CH1   0   0.018  164.6002  170.6656  187.9816
 J4U  C3C  C  CR16  0   0.006  167.1043  177.2310  187.4170
 J4U  C4   C  CH1   0  -0.049  168.9693  167.3352  186.9457
 J4U  C41  C  CH1   0   0.025  171.7151  179.7921  186.4913
 J4U  C48  C  CH2   0  -0.195  162.7264  175.9745  187.3830
 J4U  C4B  C  CH1   0  -0.016  165.3217  170.8098  186.6447
 J4U  C4C  C  CR16  0  -0.061  166.8959  178.6018  188.0484
 J4U  C5   C  CH1   0   0.016  167.7228  167.5111  187.8427
 J4U  C51  C  CH1   0  -0.025  170.8821  178.5088  186.3901
 J4U  C5B  C  CH1   0  -0.021  165.0120  172.1671  185.9786
 J4U  C5C  C  CR16  0  -0.019  165.8717  179.4125  187.2319
 J4U  C6   C  CH2   0  -0.188  167.9313  167.0275  189.2681
 J4U  C61  C  CH2   0  -0.178  171.7068  177.2438  186.5766
 J4U  C6B  C  CH2   0  -0.188  164.5265  172.0367  184.5489
 J4U  C6C  C  CH2   0  -0.156  165.1900  180.4567  188.0992
 J4U  C73  C  CR5   0   0.570  161.1769  167.6592  174.8730
 J4U  C74  C  CR15  0  -0.306  160.2116  168.8650  175.0602
 J4U  C75  C  CH3   0  -0.682  160.1252  169.8721  173.9237
 J4U  C76  C  CH2   0  -0.474  162.1957  167.7677  173.7440
 J4U  C77  C  CH2   0  -0.424  162.9847  166.4752  173.5667
 J4U  C78  C  CH1   0  -0.264  162.0386  165.2932  173.3889
 J4U  C79  C  CH2   0  -0.158  161.0252  165.2961  174.5225
 J4U  C81  C  CH3   0  -0.659  162.7750  163.9631  173.3345
 J4U  CF1  C  CH1   0   0.299  169.0024  179.5425  187.3261
 J4U  O1   O  O2    0  -0.513  166.7348  170.7423  186.7880
 J4U  O11  O  O2    0  -0.508  168.0577  179.3647  188.3209
 J4U  O1B  O  O2    0  -0.483  161.8863  172.7952  186.7638
 J4U  O1C  O  O2    0  -0.486  163.5266  176.8754  186.6478
 J4U  O2   O  OH1   0  -0.658  169.3186  170.9824  186.4917
 J4U  O20  O  O2    0  -0.499  161.0842  175.8315  183.5821
 J4U  O21  O  OH1   0  -0.662  168.8305  181.9567  187.4283
 J4U  O2B  O  OH1   0  -0.666  162.3454  170.8316  188.8888
 J4U  O3   O  OH1   0  -0.656  170.1690  169.1103  188.0618
 J4U  O31  O  OH1   0  -0.664  171.5324  182.1922  186.7825
 J4U  O3B  O  OH1   0  -0.692  164.6060  169.3473  188.4613
 J4U  O3C  O  OH1   0  -0.670  167.4907  177.3627  186.0741
 J4U  O4   O  OH1   0  -0.670  168.6366  166.9321  185.6353
 J4U  O5   O  O2    0  -0.530  167.3199  168.8695  187.9267
 J4U  O51  O  O2    0  -0.496  169.9248  178.4908  187.4226
 J4U  O5B  O  O2    0  -0.535  164.2022  173.0187  186.7826
 J4U  O5C  O  O     0  -0.489  164.9276  178.5624  186.6060
 J4U  O6   O  OH1   0  -0.666  168.0915  165.6294  189.2164
 J4U  O61  O  OH1   0  -0.671  172.7010  177.1985  185.5728
 J4U  O6B  O  OH1   0  -0.662  163.3764  171.2341  184.4746
 J4U  O6C  O  OH1   0  -0.664  164.4022  181.2830  187.2780
 J4U  O72  O  O     0  -0.526  161.8681  167.5230  176.0900
 J4U  O80  O  O2    0  -0.520  160.3499  166.5328  174.6547
 J4U  H2   H  HCH2  0   0.239  160.7377  169.4320  180.8664
 J4U  H3   H  HCH2  0   0.237  162.3713  170.0065  180.7396
 J4U  H4   H  HCH2  0   0.244  160.8077  173.1146  183.6115
 J4U  H5   H  HCH2  0   0.240  162.4095  173.6540  183.1418
 J4U  H6   H  HCH1  0   0.196  159.8390  174.9539  182.1834
 J4U  H7   H  HCH3  0   0.229  163.4303  171.3889  176.2060
 J4U  H8   H  HCH3  0   0.232  163.3968  169.6477  175.9956
 J4U  H9   H  HCH3  0   0.228  162.5876  170.6962  174.8364
 J4U  H10  H  H     0   0.241  159.5983  169.6546  176.9629
 J4U  H11  H  H     0   0.218  160.3584  167.4725  177.5078
 J4U  H12  H  HCR5  0   0.233  162.9787  170.6080  178.3888
 J4U  H13  H  HCH1  0   0.233  160.0196  170.5204  179.0083
 J4U  H14  H  HCH1  0   0.217  159.9928  172.6911  179.2866
 J4U  H15  H  HCH2  0   0.227  160.9629  172.3239  175.6765
 J4U  H16  H  HCH2  0   0.217  159.7695  171.8031  176.8410
 J4U  H17  H  HCH2  0   0.220  162.7735  175.5245  181.5897
 J4U  H18  H  HCH2  0   0.237  161.4267  176.5412  181.0970
 J4U  H19  H  HCH2  0   0.238  162.0534  175.0533  179.2461
 J4U  H20  H  HCH2  0   0.224  160.4247  174.7488  179.7996
 J4U  H23  H  HCH2  0   0.246  161.7310  168.2576  179.2177
 J4U  H24  H  HCH2  0   0.241  163.0582  168.3100  178.0909
 J4U  H25  H  HCH2  0   0.219  162.4968  172.9227  177.6066
 J4U  H26  H  HCH2  0   0.235  161.0273  173.8610  177.5541
 J4U  H27  H  HCH1  0   0.202  166.8139  168.8832  185.9387
 J4U  H28  H  HCH3  0   0.233  163.8283  173.4729  180.9980
 J4U  H29  H  HCH3  0   0.235  163.6126  171.9026  180.2394
 J4U  H30  H  HCH3  0   0.226  163.7484  173.3532  179.2479
 J4U  H31  H  H     0   0.228  160.7864  170.9604  182.7251
 J4U  H33  H  HCH1  0   0.221  163.0557  173.0826  188.4124
 J4U  H34  H  HCR6  0   0.186  164.2293  177.7432  188.3654
 J4U  H35  H  HCH1  0   0.228  168.7923  169.5549  185.1013
 J4U  H36  H  HCH1  0   0.218  170.1764  180.8468  188.5614
 J4U  H37  H  HCH2  0   0.241  161.1104  177.2097  185.7729
 J4U  H38  H  HCH2  0   0.232  159.9162  176.2827  186.6495
 J4U  H39  H  HCH1  0   0.253  162.4124  174.9379  185.5542
 J4U  H40  H  HCH2  0   0.221  161.0826  174.1358  188.1237
 J4U  H41  H  HCH2  0   0.242  160.1917  173.8378  186.6425
 J4U  H42  H  HCH1  0   0.226  162.7676  170.4878  186.8929
 J4U  H43  H  HCR6  0   0.236  165.7122  176.0376  188.5397
 J4U  H44  H  HCH1  0   0.240  170.5722  168.5059  186.1296
 J4U  H45  H  HCH1  0   0.206  170.3149  181.0802  185.5260
 J4U  H46  H  HCH1  0   0.215  165.0574  171.3533  188.7110
 J4U  H47  H  HCR6  0   0.237  167.8633  176.6811  187.9896
 J4U  H48  H  HCH1  0   0.243  169.6343  166.5958  187.4117
 J4U  H49  H  HCH1  0   0.199  172.2683  179.7588  187.4451
 J4U  H50  H  HCH2  0   0.225  163.3418  175.2556  187.9364
 J4U  H51  H  HCH2  0   0.224  162.1350  176.5094  188.1408
 J4U  H52  H  HCH1  0   0.248  164.9860  169.9910  185.9945
 J4U  H53  H  HCR6  0   0.261  166.4842  178.4162  189.0488
 J4U  H54  H  HCH1  0   0.236  166.9027  166.9202  187.4028
 J4U  H55  H  HCH1  0   0.223  170.3873  178.4852  185.4053
 J4U  H56  H  HCH1  0   0.269  165.9623  172.7024  185.9138
 J4U  H57  H  HCR6  0   0.250  166.3878  179.9269  186.4150
 J4U  H58  H  HCH2  0   0.209  168.8032  167.5261  189.7040
 J4U  H59  H  HCH2  0   0.211  167.0574  167.3120  189.8692
 J4U  H60  H  HCH2  0   0.213  172.1505  177.2587  187.5794
 J4U  H61  H  HCH2  0   0.222  171.0430  176.3726  186.5204
 J4U  H62  H  HCH2  0   0.211  165.3575  171.6084  183.9717
 J4U  H63  H  HCH2  0   0.220  164.3519  173.0450  184.1513
 J4U  H64  H  HCH2  0   0.206  165.9644  181.0265  188.6285
 J4U  H65  H  HCH2  0   0.201  164.5886  179.9560  188.8715
 J4U  H66  H  HCR5  0   0.247  159.2144  168.4210  175.1401
 J4U  H67  H  HCH3  0   0.238  159.4317  170.6711  174.1882
 J4U  H68  H  HCH3  0   0.227  161.0767  170.3339  173.6705
 J4U  H69  H  HCH3  0   0.234  159.7426  169.3979  173.0188
 J4U  H70  H  HCH2  0   0.245  162.8668  168.6085  173.9220
 J4U  H71  H  HCH2  0   0.228  161.6606  167.9864  172.8158
 J4U  H72  H  HCH2  0   0.215  163.6316  166.3012  174.4330
 J4U  H73  H  HCH2  0   0.231  163.6467  166.5633  172.7014
 J4U  H74  H  HCH1  0   0.218  161.4940  165.4308  172.4466
 J4U  H75  H  HCH2  0   0.225  160.2506  164.5467  174.3434
 J4U  H76  H  HCH2  0   0.190  161.5268  165.0218  175.4606
 J4U  H77  H  HCH3  0   0.227  162.0853  163.1281  173.1976
 J4U  H78  H  HCH3  0   0.230  163.4864  163.9430  172.5079
 J4U  H79  H  HCH3  0   0.216  163.3332  163.7861  174.2565
 J4U  H80  H  HCH1  0   0.203  168.5506  179.5564  186.3224
 J4U  H81  H  HOH1  0   0.449  168.7852  171.6408  186.0359
 J4U  H82  H  HOH1  0   0.455  168.2440  181.9637  188.1909
 J4U  H83  H  HOH1  0   0.452  162.3911  169.8944  189.1044
 J4U  H85  H  HOH1  0   0.453  170.8727  168.5226  188.3545
 J4U  H86  H  HOH1  0   0.449  172.1780  182.3129  186.0787
 J4U  H87  H  HOH1  0   0.464  165.5282  169.0703  188.5711
 J4U  H88  H  HOH1  0   0.453  167.2304  176.5501  185.6234
 J4U  H89  H  HOH1  0   0.455  168.1980  166.0764  185.6760
 J4U  H91  H  HOH1  0   0.459  168.4052  165.3283  190.0733
 J4U  H92  H  HOH1  0   0.468  173.3467  176.5251  185.8066
 J4U  H93  H  HOH1  0   0.467  163.0812  171.2004  183.5584
 J4U  H94  H  HOH1  0   0.454  163.9507  181.9204  187.8380
 J4U  CG1  C  CH2   0  -0.161  160.0983  175.7518  184.5867
 J4U  O2C  O  OH1   0  -0.702  165.8173  175.4627  186.5534
 J4U  O41  O  OH1   0  -0.683  172.5874  179.9551  185.3994
 J4U  H21  H  HCH2  0   0.217  159.2424  176.3912  184.3324
 J4U  H22  H  HCH2  0   0.202  159.7045  174.7321  184.6839
 J4U  H84  H  HOH1  0   0.483  165.1521  174.7818  186.7235
 J4U  H90  H  HOH1  0   0.450  173.0785  179.1286  185.2979

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
 J4U  C81  C78  single  1.521  0.020  1.521
 J4U  C78  C77  single  1.524  0.020  1.524
 J4U  C78  C79  single  1.521  0.020  1.521
 J4U  C77  C76  single  1.525  0.020  1.525
 J4U  C76  C73  single  1.525  0.020  1.525
 J4U  C79  O80  single  1.415  0.020  1.415
 J4U  O80  C73  single  1.414  0.020  1.414
 J4U  C75  C74  single  1.521  0.020  1.521
 J4U  C73  C74  single  1.556  0.020  1.556
 J4U  C73  O72  single  1.406  0.020  1.406
 J4U  C74  C03  single  1.533  0.020  1.533
 J4U  O72  C04  single  1.425  0.020  1.425
 J4U  C01  C02  single  1.531  0.020  1.531
 J4U  C03  C04  single  1.519  0.020  1.519
 J4U  C03  C02  single  1.548  0.020  1.548
 J4U  C04  C05  single  1.527  0.020  1.527
 J4U  C02  C10  single  1.538  0.020  1.538
 J4U  C02  C06  single  1.554  0.020  1.554
 J4U  C10  C09  single  1.520  0.020  1.520
 J4U  C05  C06  single  1.545  0.020  1.545
 J4U  C06  C07  single  1.534  0.020  1.534
 J4U  C09  C08  single  1.535  0.020  1.535
 J4U  C07  C08  single  1.553  0.020  1.553
 J4U  C07  C15  single  1.538  0.020  1.538
 J4U  C08  C11  single  1.552  0.020  1.552
 J4U  C12  C11  single  1.537  0.020  1.537
 J4U  C15  C14  single  1.495  0.020  1.495
 J4U  C11  C19  single  1.544  0.020  1.544
 J4U  C11  C13  single  1.519  0.020  1.519
 J4U  C19  C18  single  1.520  0.020  1.520
 J4U  C14  C13  double  1.333  0.020  1.333
 J4U  C13  C16  single  1.505  0.020  1.505
 J4U  C18  C17  single  1.515  0.020  1.515
 J4U  C16  C17  single  1.524  0.020  1.524
 J4U  C17  O20  single  1.411  0.020  1.411
 J4U  O20  CG1  single  1.410  0.020  1.410
 J4U  CG1  C22  single  1.517  0.020  1.517
 J4U  O6C  C6C  single  1.406  0.020  1.406
 J4U  C22  C23  single  1.533  0.020  1.533
 J4U  O5C  C5C  single  1.416  0.020  1.416
 J4U  O5C  C1C  single  1.396  0.020  1.396
 J4U  C6C  C5C  single  1.519  0.020  1.519
 J4U  O1C  C1C  single  1.383  0.020  1.383
 J4U  O1C  C48  single  1.412  0.020  1.412
 J4U  C5C  C4C  single  1.540  0.020  1.540
 J4U  O21  C21  single  1.404  0.020  1.404
 J4U  C23  C48  single  1.522  0.020  1.522
 J4U  C23  C24  single  1.533  0.020  1.533
 J4U  O31  C31  single  1.405  0.020  1.405
 J4U  C1C  C2C  single  1.555  0.020  1.555
 J4U  C31  C21  single  1.521  0.020  1.521
 J4U  C31  C41  single  1.528  0.020  1.528
 J4U  O41  C41  single  1.407  0.020  1.407
 J4U  C21  CF1  single  1.529  0.020  1.529
 J4U  O2C  C2C  single  1.402  0.020  1.402
 J4U  O3C  C3C  single  1.404  0.020  1.404
 J4U  C24  O1B  single  1.415  0.020  1.415
 J4U  CF1  O11  single  1.383  0.020  1.383
 J4U  CF1  O51  single  1.402  0.020  1.402
 J4U  C6B  O6B  single  1.404  0.020  1.404
 J4U  C6B  C5B  single  1.516  0.020  1.516
 J4U  O1B  C1B  single  1.384  0.020  1.384
 J4U  C4C  C3C  single  1.524  0.020  1.524
 J4U  C4C  O11  single  1.416  0.020  1.416
 J4U  C41  C51  single  1.533  0.020  1.533
 J4U  C2C  C3C  single  1.542  0.020  1.542
 J4U  C51  O51  single  1.408  0.020  1.408
 J4U  C51  C61  single  1.522  0.020  1.522
 J4U  O61  C61  single  1.414  0.020  1.414
 J4U  C5B  O5B  single  1.424  0.020  1.424
 J4U  C5B  C4B  single  1.543  0.020  1.543
 J4U  O5B  C1B  single  1.408  0.020  1.408
 J4U  C1B  C2B  single  1.523  0.020  1.523
 J4U  C2B  O2B  single  1.404  0.020  1.404
 J4U  C2B  C3B  single  1.522  0.020  1.522
 J4U  O2   C2   single  1.400  0.020  1.400
 J4U  C4B  C3B  single  1.526  0.020  1.526
 J4U  C4B  O1   single  1.422  0.020  1.422
 J4U  C2   C3   single  1.537  0.020  1.537
 J4U  C2   C1   single  1.546  0.020  1.546
 J4U  C3B  O3B  single  1.403  0.020  1.403
 J4U  C3   O3   single  1.405  0.020  1.405
 J4U  C3   C4   single  1.530  0.020  1.530
 J4U  O4   C4   single  1.411  0.020  1.411
 J4U  O1   C1   single  1.375  0.020  1.375
 J4U  C1   O5   single  1.414  0.020  1.414
 J4U  C4   C5   single  1.546  0.020  1.546
 J4U  O5   C5   single  1.419  0.020  1.419
 J4U  C5   C6   single  1.520  0.020  1.520
 J4U  C6   O6   single  1.408  0.020  1.408
 J4U  C15  H2   single  0.970  0.020  1.090
 J4U  C15  H3   single  0.970  0.020  1.090
 J4U  C16  H4   single  0.970  0.020  1.090
 J4U  C16  H5   single  0.970  0.020  1.090
 J4U  C17  H6   single  0.970  0.020  1.090
 J4U  C01  H7   single  0.970  0.020  1.090
 J4U  C01  H8   single  0.970  0.020  1.090
 J4U  C01  H9   single  0.970  0.020  1.090
 J4U  C03  H10  single  0.970  0.020  1.090
 J4U  C04  H11  single  0.970  0.020  1.090
 J4U  C06  H12  single  0.970  0.020  1.090
 J4U  C07  H13  single  0.970  0.020  1.090
 J4U  C08  H14  single  0.970  0.020  1.090
 J4U  C10  H15  single  0.970  0.020  1.090
 J4U  C10  H16  single  0.970  0.020  1.090
 J4U  C18  H17  single  0.970  0.020  1.090
 J4U  C18  H18  single  0.970  0.020  1.090
 J4U  C19  H19  single  0.970  0.020  1.090
 J4U  C19  H20  single  0.970  0.020  1.090
 J4U  CG1  H21  single  0.970  0.020  1.090
 J4U  CG1  H22  single  0.970  0.020  1.090
 J4U  C05  H23  single  0.970  0.020  1.090
 J4U  C05  H24  single  0.970  0.020  1.090
 J4U  C09  H25  single  0.970  0.020  1.090
 J4U  C09  H26  single  0.970  0.020  1.090
 J4U  C1   H27  single  0.970  0.020  1.090
 J4U  C12  H28  single  0.970  0.020  1.090
 J4U  C12  H29  single  0.970  0.020  1.090
 J4U  C12  H30  single  0.970  0.020  1.090
 J4U  C14  H31  single  0.930  0.020  1.080
 J4U  C1B  H33  single  0.970  0.020  1.090
 J4U  C1C  H34  single  0.970  0.020  1.090
 J4U  C2   H35  single  0.970  0.020  1.090
 J4U  C21  H36  single  0.970  0.020  1.090
 J4U  C22  H37  single  0.970  0.020  1.090
 J4U  C22  H38  single  0.970  0.020  1.090
 J4U  C23  H39  single  0.970  0.020  1.090
 J4U  C24  H40  single  0.970  0.020  1.090
 J4U  C24  H41  single  0.970  0.020  1.090
 J4U  C2B  H42  single  0.970  0.020  1.090
 J4U  C2C  H43  single  0.970  0.020  1.090
 J4U  C3   H44  single  0.970  0.020  1.090
 J4U  C31  H45  single  0.970  0.020  1.090
 J4U  C3B  H46  single  0.970  0.020  1.090
 J4U  C3C  H47  single  0.970  0.020  1.090
 J4U  C4   H48  single  0.970  0.020  1.090
 J4U  C41  H49  single  0.970  0.020  1.090
 J4U  C48  H50  single  0.970  0.020  1.090
 J4U  C48  H51  single  0.970  0.020  1.090
 J4U  C4B  H52  single  0.970  0.020  1.090
 J4U  C4C  H53  single  0.970  0.020  1.090
 J4U  C5   H54  single  0.970  0.020  1.090
 J4U  C51  H55  single  0.970  0.020  1.090
 J4U  C5B  H56  single  0.970  0.020  1.090
 J4U  C5C  H57  single  0.970  0.020  1.090
 J4U  C6   H58  single  0.970  0.020  1.090
 J4U  C6   H59  single  0.970  0.020  1.090
 J4U  C61  H60  single  0.970  0.020  1.090
 J4U  C61  H61  single  0.970  0.020  1.090
 J4U  C6B  H62  single  0.970  0.020  1.090
 J4U  C6B  H63  single  0.970  0.020  1.090
 J4U  C6C  H64  single  0.970  0.020  1.090
 J4U  C6C  H65  single  0.970  0.020  1.090
 J4U  C74  H66  single  0.970  0.020  1.090
 J4U  C75  H67  single  0.970  0.020  1.090
 J4U  C75  H68  single  0.970  0.020  1.090
 J4U  C75  H69  single  0.970  0.020  1.090
 J4U  C76  H70  single  0.970  0.020  1.090
 J4U  C76  H71  single  0.970  0.020  1.090
 J4U  C77  H72  single  0.970  0.020  1.090
 J4U  C77  H73  single  0.970  0.020  1.090
 J4U  C78  H74  single  0.970  0.020  1.090
 J4U  C79  H75  single  0.970  0.020  1.090
 J4U  C79  H76  single  0.970  0.020  1.090
 J4U  C81  H77  single  0.970  0.020  1.090
 J4U  C81  H78  single  0.970  0.020  1.090
 J4U  C81  H79  single  0.970  0.020  1.090
 J4U  CF1  H80  single  0.970  0.020  1.090
 J4U  O2   H81  single  0.850  0.020  0.980
 J4U  O21  H82  single  0.850  0.020  0.980
 J4U  O2B  H83  single  0.850  0.020  0.980
 J4U  O2C  H84  single  0.850  0.020  0.980
 J4U  O3   H85  single  0.850  0.020  0.980
 J4U  O31  H86  single  0.850  0.020  0.980
 J4U  O3B  H87  single  0.850  0.020  0.980
 J4U  O3C  H88  single  0.850  0.020  0.980
 J4U  O4   H89  single  0.850  0.020  0.980
 J4U  O41  H90  single  0.850  0.020  0.980
 J4U  O6   H91  single  0.850  0.020  0.980
 J4U  O61  H92  single  0.850  0.020  0.980
 J4U  O6B  H93  single  0.850  0.020  0.980
 J4U  O6C  H94  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
 J4U  C14  C13  C11  119.35  3.000
 J4U  C14  C13  C16  120.91  3.000
 J4U  C11  C13  C16  119.31  3.000
 J4U  H3   C15  H2   104.92  3.000
 J4U  H3   C15  C14  107.46  3.000
 J4U  H2   C15  C14  109.84  3.000
 J4U  H3   C15  C07  109.46  3.000
 J4U  H2   C15  C07  109.92  3.000
 J4U  C14  C15  C07  114.75  3.000
 J4U  H5   C16  H4   106.36  3.000
 J4U  H5   C16  C17  106.24  3.000
 J4U  H4   C16  C17  111.82  3.000
 J4U  H5   C16  C13  108.51  3.000
 J4U  H4   C16  C13  109.60  3.000
 J4U  C17  C16  C13  113.92  3.000
 J4U  H6   C17  O20  110.22  3.000
 J4U  H6   C17  C18  108.64  3.000
 J4U  O20  C17  C18  108.48  3.000
 J4U  H6   C17  C16  109.64  3.000
 J4U  O20  C17  C16  111.26  3.000
 J4U  C18  C17  C16  108.54  3.000
 J4U  H9   C01  H8   107.81  3.000
 J4U  H9   C01  H7   106.78  3.000
 J4U  H8   C01  H7   106.98  3.000
 J4U  H9   C01  C02  112.85  3.000
 J4U  H8   C01  C02  112.90  3.000
 J4U  H7   C01  C02  109.18  3.000
 J4U  H10  C03  C74  108.65  3.000
 J4U  H10  C03  C02  106.48  3.000
 J4U  C74  C03  C02  123.95  3.000
 J4U  H10  C03  C04  109.67  3.000
 J4U  C02  C03  C04  105.31  3.000
 J4U  C74  C03  C04  102.18  3.000
 J4U  H11  C04  O72  109.77  3.000
 J4U  H11  C04  C05  111.87  3.000
 J4U  O72  C04  C05  112.07  3.000
 J4U  H11  C04  C03  112.20  3.000
 J4U  C05  C04  C03  106.67  3.000
 J4U  O72  C04  C03  103.98  3.000
 J4U  H12  C06  C05  109.11  3.000
 J4U  H12  C06  C02  109.65  3.000
 J4U  C05  C06  C02  104.31  3.000
 J4U  H12  C06  C07  107.12  3.000
 J4U  C05  C06  C07  114.82  3.000
 J4U  C02  C06  C07  111.76  3.000
 J4U  H13  C07  C08  105.92  3.000
 J4U  H13  C07  C06  107.51  3.000
 J4U  C08  C07  C06  111.67  3.000
 J4U  H13  C07  C15  105.99  3.000
 J4U  C08  C07  C15  113.19  3.000
 J4U  C06  C07  C15  112.03  3.000
 J4U  H14  C08  C11  104.08  3.000
 J4U  H14  C08  C09  105.83  3.000
 J4U  C11  C08  C09  112.87  3.000
 J4U  H14  C08  C07  105.52  3.000
 J4U  C11  C08  C07  116.07  3.000
 J4U  C09  C08  C07  111.35  3.000
 J4U  H16  C10  H15  105.94  3.000
 J4U  H16  C10  C09  108.75  3.000
 J4U  H15  C10  C09  110.68  3.000
 J4U  H16  C10  C02  110.39  3.000
 J4U  H15  C10  C02  109.96  3.000
 J4U  C09  C10  C02  111.00  3.000
 J4U  H18  C18  H17  106.89  3.000
 J4U  H18  C18  C19  109.35  3.000
 J4U  H17  C18  C19  111.12  3.000
 J4U  H18  C18  C17  110.20  3.000
 J4U  H17  C18  C17  109.38  3.000
 J4U  C19  C18  C17  109.85  3.000
 J4U  H20  C19  H19  105.96  3.000
 J4U  H20  C19  C11  108.75  3.000
 J4U  H19  C19  C11  109.15  3.000
 J4U  H20  C19  C18  107.86  3.000
 J4U  H19  C19  C18  109.35  3.000
 J4U  C11  C19  C18  115.35  3.000
 J4U  C10  C02  C06  111.18  3.000
 J4U  C06  C02  C03  101.73  3.000
 J4U  C10  C02  C03  111.43  3.000
 J4U  C06  C02  C01  107.08  3.000
 J4U  C10  C02  C01  109.10  3.000
 J4U  C03  C02  C01  116.03  3.000
 J4U  H24  C05  H23  105.93  3.000
 J4U  H24  C05  C06  110.74  3.000
 J4U  H23  C05  C06  112.52  3.000
 J4U  H24  C05  C04  109.92  3.000
 J4U  H23  C05  C04  111.13  3.000
 J4U  C06  C05  C04  106.65  3.000
 J4U  H26  C09  H25  105.87  3.000
 J4U  H26  C09  C10  109.73  3.000
 J4U  H25  C09  C10  109.41  3.000
 J4U  H26  C09  C08  109.75  3.000
 J4U  H25  C09  C08  111.18  3.000
 J4U  C10  C09  C08  110.78  3.000
 J4U  H27  C1   O5   108.61  3.000
 J4U  H27  C1   O1   110.84  3.000
 J4U  O5   C1   O1   108.87  3.000
 J4U  H27  C1   C2   108.73  3.000
 J4U  O5   C1   C2   110.74  3.000
 J4U  O1   C1   C2   109.07  3.000
 J4U  C12  C11  C19  109.33  3.000
 J4U  C19  C11  C08  107.01  3.000
 J4U  C12  C11  C08  113.35  3.000
 J4U  C19  C11  C13  111.22  3.000
 J4U  C12  C11  C13  107.24  3.000
 J4U  C08  C11  C13  108.73  3.000
 J4U  H30  C12  H29  107.74  3.000
 J4U  H30  C12  H28  107.10  3.000
 J4U  H29  C12  H28  107.25  3.000
 J4U  H30  C12  C11  111.84  3.000
 J4U  H29  C12  C11  112.00  3.000
 J4U  H28  C12  C11  110.66  3.000
 J4U  H31  C14  C15  117.35  3.000
 J4U  H31  C14  C13  119.48  3.000
 J4U  C15  C14  C13  122.90  3.000
 J4U  H33  C1B  O5B  104.66  3.000
 J4U  H33  C1B  O1B  110.11  3.000
 J4U  O5B  C1B  O1B  112.88  3.000
 J4U  H33  C1B  C2B  107.84  3.000
 J4U  O5B  C1B  C2B  112.23  3.000
 J4U  O1B  C1B  C2B  108.95  3.000
 J4U  H34  C1C  O5C  110.51  3.000
 J4U  H34  C1C  O1C  110.25  3.000
 J4U  O5C  C1C  O1C  104.24  3.000
 J4U  H34  C1C  C2C  107.88  3.000
 J4U  O1C  C1C  C2C  112.49  3.000
 J4U  O5C  C1C  C2C  111.49  3.000
 J4U  H35  C2   O2   110.64  3.000
 J4U  H35  C2   C3   107.49  3.000
 J4U  O2   C2   C3   108.12  3.000
 J4U  H35  C2   C1   106.47  3.000
 J4U  C3   C2   C1   110.39  3.000
 J4U  O2   C2   C1   113.58  3.000
 J4U  H36  C21  O21  111.70  3.000
 J4U  H36  C21  CF1  108.26  3.000
 J4U  O21  C21  CF1  111.28  3.000
 J4U  H36  C21  C31  109.18  3.000
 J4U  CF1  C21  C31  108.14  3.000
 J4U  O21  C21  C31  108.20  3.000
 J4U  H38  C22  H37  106.01  3.000
 J4U  H38  C22  C23  109.75  3.000
 J4U  H37  C22  C23  110.21  3.000
 J4U  H38  C22  CG1  108.82  3.000
 J4U  H37  C22  CG1  108.68  3.000
 J4U  C23  C22  CG1  113.11  3.000
 J4U  H39  C23  C48  107.59  3.000
 J4U  H39  C23  C24  107.68  3.000
 J4U  C48  C23  C24  111.33  3.000
 J4U  H39  C23  C22  108.50  3.000
 J4U  C24  C23  C22  110.89  3.000
 J4U  C48  C23  C22  110.71  3.000
 J4U  H41  C24  H40  106.41  3.000
 J4U  H41  C24  O1B  104.63  3.000
 J4U  H40  C24  O1B  110.34  3.000
 J4U  H41  C24  C23  109.76  3.000
 J4U  H40  C24  C23  110.22  3.000
 J4U  O1B  C24  C23  115.01  3.000
 J4U  H42  C2B  O2B  110.86  3.000
 J4U  H42  C2B  C3B  108.23  3.000
 J4U  O2B  C2B  C3B  112.66  3.000
 J4U  H42  C2B  C1B  109.15  3.000
 J4U  C3B  C2B  C1B  109.47  3.000
 J4U  O2B  C2B  C1B  106.43  3.000
 J4U  H43  C2C  O2C  111.28  3.000
 J4U  H43  C2C  C3C  107.85  3.000
 J4U  O2C  C2C  C3C  105.91  3.000
 J4U  H43  C2C  C1C  107.89  3.000
 J4U  C3C  C2C  C1C  110.37  3.000
 J4U  O2C  C2C  C1C  113.41  3.000
 J4U  H44  C3   O3   110.51  3.000
 J4U  H44  C3   C4   108.41  3.000
 J4U  O3   C3   C4   110.74  3.000
 J4U  H44  C3   C2   108.14  3.000
 J4U  C4   C3   C2   109.70  3.000
 J4U  O3   C3   C2   109.30  3.000
 J4U  H45  C31  O31  110.91  3.000
 J4U  H45  C31  C41  107.24  3.000
 J4U  O31  C31  C41  111.46  3.000
 J4U  H45  C31  C21  107.61  3.000
 J4U  C41  C31  C21  111.03  3.000
 J4U  O31  C31  C21  108.53  3.000
 J4U  H46  C3B  O3B  111.00  3.000
 J4U  H46  C3B  C4B  108.95  3.000
 J4U  O3B  C3B  C4B  112.73  3.000
 J4U  H46  C3B  C2B  109.57  3.000
 J4U  O3B  C3B  C2B  107.11  3.000
 J4U  C4B  C3B  C2B  107.37  3.000
 J4U  H47  C3C  O3C  110.83  3.000
 J4U  H47  C3C  C4C  109.20  3.000
 J4U  O3C  C3C  C4C  110.47  3.000
 J4U  H47  C3C  C2C  108.14  3.000
 J4U  C4C  C3C  C2C  107.28  3.000
 J4U  O3C  C3C  C2C  110.81  3.000
 J4U  H48  C4   O4   110.15  3.000
 J4U  H48  C4   C5   108.59  3.000
 J4U  O4   C4   C5   112.42  3.000
 J4U  H48  C4   C3   108.82  3.000
 J4U  C5   C4   C3   110.54  3.000
 J4U  O4   C4   C3   106.26  3.000
 J4U  H49  C41  O41  111.32  3.000
 J4U  H49  C41  C51  107.72  3.000
 J4U  O41  C41  C51  112.49  3.000
 J4U  H49  C41  C31  108.10  3.000
 J4U  C51  C41  C31  110.52  3.000
 J4U  O41  C41  C31  106.62  3.000
 J4U  H51  C48  H50  105.83  3.000
 J4U  H51  C48  O1C  110.68  3.000
 J4U  H50  C48  O1C  111.30  3.000
 J4U  H51  C48  C23  110.26  3.000
 J4U  H50  C48  C23  110.71  3.000
 J4U  O1C  C48  C23  108.08  3.000
 J4U  H52  C4B  O1   109.15  3.000
 J4U  H52  C4B  C5B  109.81  3.000
 J4U  O1   C4B  C5B  106.54  3.000
 J4U  H52  C4B  C3B  107.68  3.000
 J4U  O1   C4B  C3B  112.15  3.000
 J4U  C5B  C4B  C3B  111.49  3.000
 J4U  H53  C4C  O11  102.91  3.000
 J4U  H53  C4C  C5C  108.83  3.000
 J4U  O11  C4C  C5C  111.34  3.000
 J4U  H53  C4C  C3C  106.08  3.000
 J4U  O11  C4C  C3C  116.88  3.000
 J4U  C5C  C4C  C3C  110.17  3.000
 J4U  H54  C5   O5   108.99  3.000
 J4U  H54  C5   C6   107.81  3.000
 J4U  O5   C5   C6   106.74  3.000
 J4U  H54  C5   C4   107.90  3.000
 J4U  C6   C5   C4   113.42  3.000
 J4U  O5   C5   C4   111.85  3.000
 J4U  H55  C51  O51  110.47  3.000
 J4U  H55  C51  C61  109.57  3.000
 J4U  O51  C51  C61  105.54  3.000
 J4U  H55  C51  C41  108.71  3.000
 J4U  C61  C51  C41  113.16  3.000
 J4U  O51  C51  C41  109.37  3.000
 J4U  H56  C5B  O5B  103.61  3.000
 J4U  H56  C5B  C6B  105.35  3.000
 J4U  O5B  C5B  C6B  113.70  3.000
 J4U  H56  C5B  C4B  106.37  3.000
 J4U  O5B  C5B  C4B  113.35  3.000
 J4U  C6B  C5B  C4B  113.31  3.000
 J4U  H57  C5C  O5C  105.46  3.000
 J4U  H57  C5C  C6C  108.34  3.000
 J4U  O5C  C5C  C6C  111.45  3.000
 J4U  H57  C5C  C4C  109.23  3.000
 J4U  C6C  C5C  C4C  110.95  3.000
 J4U  O5C  C5C  C4C  111.20  3.000
 J4U  H59  C6   H58  107.32  3.000
 J4U  H59  C6   O6   111.58  3.000
 J4U  H58  C6   O6   112.10  3.000
 J4U  H59  C6   C5   108.77  3.000
 J4U  H58  C6   C5   109.75  3.000
 J4U  O6   C6   C5   107.29  3.000
 J4U  H61  C61  H60  107.61  3.000
 J4U  H61  C61  O61  111.34  3.000
 J4U  H60  C61  O61  111.42  3.000
 J4U  H61  C61  C51  109.03  3.000
 J4U  H60  C61  C51  108.67  3.000
 J4U  O61  C61  C51  108.71  3.000
 J4U  H63  C6B  H62  106.74  3.000
 J4U  H63  C6B  O6B  112.05  3.000
 J4U  H62  C6B  O6B  111.64  3.000
 J4U  H63  C6B  C5B  108.28  3.000
 J4U  H62  C6B  C5B  106.67  3.000
 J4U  O6B  C6B  C5B  111.19  3.000
 J4U  H65  C6C  H64  106.47  3.000
 J4U  H65  C6C  O6C  111.80  3.000
 J4U  H64  C6C  O6C  111.84  3.000
 J4U  H65  C6C  C5C  109.48  3.000
 J4U  H64  C6C  C5C  108.39  3.000
 J4U  O6C  C6C  C5C  108.78  3.000
 J4U  O80  C73  O72  110.11  3.000
 J4U  O72  C73  C76  108.63  3.000
 J4U  O80  C73  C76  109.45  3.000
 J4U  O72  C73  C74  106.01  3.000
 J4U  O80  C73  C74  105.85  3.000
 J4U  C76  C73  C74  116.65  3.000
 J4U  H66  C74  C75  105.75  3.000
 J4U  H66  C74  C73  105.05  3.000
 J4U  C75  C74  C73  117.29  3.000
 J4U  H66  C74  C03  105.21  3.000
 J4U  C73  C74  C03  104.00  3.000
 J4U  C75  C74  C03  118.24  3.000
 J4U  H69  C75  H68  107.36  3.000
 J4U  H69  C75  H67  107.25  3.000
 J4U  H68  C75  H67  107.56  3.000
 J4U  H69  C75  C74  110.61  3.000
 J4U  H68  C75  C74  113.92  3.000
 J4U  H67  C75  C74  109.88  3.000
 J4U  H71  C76  H70  106.59  3.000
 J4U  H71  C76  C77  108.91  3.000
 J4U  H70  C76  C77  110.74  3.000
 J4U  H71  C76  C73  108.41  3.000
 J4U  H70  C76  C73  110.20  3.000
 J4U  C77  C76  C73  111.81  3.000
 J4U  H73  C77  H72  106.34  3.000
 J4U  H73  C77  C78  110.25  3.000
 J4U  H72  C77  C78  109.61  3.000
 J4U  H73  C77  C76  109.71  3.000
 J4U  H72  C77  C76  110.39  3.000
 J4U  C78  C77  C76  110.47  3.000
 J4U  H74  C78  C81  108.62  3.000
 J4U  H74  C78  C79  108.01  3.000
 J4U  C81  C78  C79  110.54  3.000
 J4U  H74  C78  C77  108.12  3.000
 J4U  C79  C78  C77  108.98  3.000
 J4U  C81  C78  C77  112.44  3.000
 J4U  H76  C79  H75  107.00  3.000
 J4U  H76  C79  O80  110.88  3.000
 J4U  H75  C79  O80  106.04  3.000
 J4U  H76  C79  C78  109.38  3.000
 J4U  H75  C79  C78  110.43  3.000
 J4U  O80  C79  C78  112.91  3.000
 J4U  H79  C81  H78  107.66  3.000
 J4U  H79  C81  H77  107.75  3.000
 J4U  H78  C81  H77  107.63  3.000
 J4U  H79  C81  C78  111.03  3.000
 J4U  H78  C81  C78  111.03  3.000
 J4U  H77  C81  C78  111.56  3.000
 J4U  H80  CF1  O51  110.01  3.000
 J4U  H80  CF1  O11  112.15  3.000
 J4U  O51  CF1  O11  107.66  3.000
 J4U  H80  CF1  C21  108.73  3.000
 J4U  O51  CF1  C21  109.64  3.000
 J4U  O11  CF1  C21  108.62  3.000
 J4U  C4B  O1   C1   118.31  3.000
 J4U  CF1  O11  C4C  119.41  3.000
 J4U  C24  O1B  C1B  118.10  3.000
 J4U  C48  O1C  C1C  114.96  3.000
 J4U  H81  O2   C2   107.97  3.000
 J4U  CG1  O20  C17  115.67  3.000
 J4U  H82  O21  C21  108.31  3.000
 J4U  H83  O2B  C2B  107.93  3.000
 J4U  H85  O3   C3   107.91  3.000
 J4U  H86  O31  C31  108.08  3.000
 J4U  H87  O3B  C3B  108.14  3.000
 J4U  H88  O3C  C3C  107.08  3.000
 J4U  H89  O4   C4   108.80  3.000
 J4U  C5   O5   C1   112.32  3.000
 J4U  CF1  O51  C51  112.78  3.000
 J4U  C5B  O5B  C1B  121.98  3.000
 J4U  C5C  O5C  C1C  114.51  3.000
 J4U  H91  O6   C6   108.40  3.000
 J4U  H92  O61  C61  108.79  3.000
 J4U  H93  O6B  C6B  108.74  3.000
 J4U  H94  O6C  C6C  108.21  3.000
 J4U  C73  O72  C04  109.59  3.000
 J4U  C79  O80  C73  115.56  3.000
 J4U  H22  CG1  H21  106.37  3.000
 J4U  H22  CG1  O20  111.51  3.000
 J4U  H21  CG1  O20  110.31  3.000
 J4U  H22  CG1  C22  110.06  3.000
 J4U  H21  CG1  C22  110.03  3.000
 J4U  O20  CG1  C22  108.55  3.000
 J4U  H84  O2C  C2C  110.98  3.000
 J4U  H90  O41  C41  107.29  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
 J4U  Var_01  C11  C13  C14  C15     4.86   0.0  0
 J4U  Var_02  C07  C15  C14  C13   -36.00  30.0  1
 J4U  Var_03  C11  C19  C18  C17   -57.61  30.0  1
 J4U  Var_04  C02  C10  C09  C08   -67.46  30.0  1
 J4U  Var_05  C78  C77  C76  C73    53.82  30.0  1
 J4U  Var_06  C78  C79  O80  C73   -57.95  30.0  1
 J4U  Var_07  H31  C14  C13  C16     6.40   0.0  0
 J4U  Var_08  C22  CG1  O20  C17   154.77  30.0  3
 J4U  Var_09  C23  C24  O1B  C1B    76.81  30.0  1
 J4U  Var_10  C23  C48  O1C  C1C  -169.56  30.0  3
 J4U  Var_11  C48  C23  C22  CG1   158.44  30.0  3
 J4U  Var_12  O1C  C48  C23  C22   -72.32  30.0  3
 J4U  Var_13  O1B  C24  C23  C22   141.01  30.0  3
 J4U  Var_14  O20  CG1  C22  C23   -66.04  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
 J4U  chir_01  C17  C18  C16  O20  negativ
 J4U  chir_02  C03  C74  C04  C02  negativ
 J4U  chir_03  C04  O72  C05  C03  negativ
 J4U  chir_04  C06  C02  C05  C07  positiv
 J4U  chir_05  C07  C06  C08  C15  positiv
 J4U  chir_06  C08  C09  C07  C11  negativ
 J4U  chir_07  C02  C03  C10  C06  negativ
 J4U  chir_08  C1   C2   O1   O5   positiv
 J4U  chir_09  C11  C08  C19  C13  negativ
 J4U  chir_10  C1B  O1B  O5B  C2B  positiv
 J4U  chir_11  C1C  O1C  O5C  C2C  positiv
 J4U  chir_12  C2   O2   C3   C1   negativ
 J4U  chir_13  C21  O21  C31  CF1  positiv
 J4U  chir_14  C2B  O2B  C1B  C3B  negativ
 J4U  chir_15  C2C  C1C  O2C  C3C  negativ
 J4U  chir_16  C3   O3   C4   C2   negativ
 J4U  chir_17  C31  O31  C21  C41  positiv
 J4U  chir_18  C3B  O3B  C2B  C4B  positiv
 J4U  chir_19  C3C  O3C  C4C  C2C  negativ
 J4U  chir_20  C4   O4   C3   C5   negativ
 J4U  chir_21  C41  C31  O41  C51  positiv
 J4U  chir_22  C4B  O1   C5B  C3B  positiv
 J4U  chir_23  C4C  C5C  C3C  O11  negativ
 J4U  chir_24  C5   O5   C4   C6   negativ
 J4U  chir_25  C51  C41  O51  C61  positiv
 J4U  chir_26  C5B  O5B  C6B  C4B  positiv
 J4U  chir_27  C5C  O5C  C6C  C4C  negativ
 J4U  chir_28  C73  O80  C74  O72  negativ
 J4U  chir_29  C74  C03  C73  C75  positiv
 J4U  chir_30  C78  C81  C77  C79  positiv
 J4U  chir_31  CF1  C21  O11  O51  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
 J4U  plan-1  C13  0.020
 J4U  plan-1  C15  0.020
 J4U  plan-1  C16  0.020
 J4U  plan-1  C11  0.020
 J4U  plan-1  C14  0.020
 J4U  plan-1  H31  0.020

