# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 12:07:39 2020
#   Inital geometry file: a 266 line input string
#   Ligand name: [(2~{R})-3-[[(2~{S})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[8-[(1~{R},2~{S})-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC[C@@H]1C[C@@H]1CCCCCC
#
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
 H3T  H3T  '[(2~{R})-3-[[(2~{S})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-[8-[(1~{R},2~{S})-2-hexylcyclopropyl]octanoyloxy]propyl] hexadecanoate'  ligand  124  50  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H3T
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
 H3T  C10   C  CH2    0  -0.411   -6.5919   -0.5994   1.0593
 H3T  C11   C  CH2    0  -0.411   -8.1110   -0.6986   1.1091
 H3T  C12   C  CH2    0  -0.411   -8.6433   -2.0437   0.6296
 H3T  C01   C  CH1    0  -0.023    1.0958    4.9431   2.2986
 H3T  C02   C  CH2    0  -0.229    0.0143    4.5541   3.2857
 H3T  C04   C  C      0   0.626   -1.9362    3.5847   2.3168
 H3T  C06   C  CH2    0  -0.590   -2.4958    2.2844   1.8131
 H3T  C07   C  CH2    0  -0.420   -4.0155    2.2120   1.8950
 H3T  C08   C  CH2    0  -0.425   -4.5414    0.8413   1.4855
 H3T  C09   C  CH2    0  -0.412   -6.0614    0.7548   1.5146
 H3T  C13   C  CH2    0  -0.411  -10.1620   -2.1458   0.6899
 H3T  C14   C  CH2    0  -0.411  -10.6968   -3.4861   0.2001
 H3T  C15   C  CH2    0  -0.411  -12.2152   -3.5883   0.2661
 H3T  C16   C  CH2    0  -0.411  -12.7523   -4.9258  -0.2285
 H3T  C17   C  CH2    0  -0.411  -14.2706   -5.0279  -0.1581
 H3T  C18   C  CH2    0  -0.405  -14.8087   -6.3645  -0.6538
 H3T  C19   C  CH2    0  -0.418  -16.3265   -6.4716  -0.5749
 H3T  C20   C  CH3    0  -0.662  -16.8518   -7.8101  -1.0753
 H3T  C21   C  CH2    0  -0.179    0.5951    5.4392   0.9554
 H3T  C27   C  CH2    0  -0.157   -1.8461    3.0706  -2.7390
 H3T  C28   C  CH1    0  -0.043   -2.2442    1.6121  -2.8873
 H3T  C30   C  CH2    0  -0.160   -2.9769    1.4203  -4.2059
 H3T  C35   C  CH2    0  -0.584    3.9451    2.6518   1.7737
 H3T  C36   C  CH2    0  -0.418    5.4218    2.7632   1.4320
 H3T  C37   C  CH2    0  -0.415    6.1182    1.4112   1.5275
 H3T  C38   C  CH2    0  -0.412    7.6041    1.4738   1.2006
 H3T  C39   C  CH2    0  -0.413    8.2960    0.1243   1.3456
 H3T  C40   C  CH2    0  -0.408    9.7839    0.1609   1.0234
 H3T  C41   C  CH2    0  -0.435   10.4471   -1.2058   1.1582
 H3T  C42   C  CH1    0  -0.230   11.9218   -1.1758   0.8438
 H3T  C43   C  CH2    0  -0.486   12.4101   -1.1989  -0.5762
 H3T  C44   C  CH1    0  -0.237   12.6649   -2.3727   0.3256
 H3T  C45   C  CH2    0  -0.429   11.9912   -3.6962   0.0603
 H3T  C46   C  CH2    0  -0.410   12.8120   -4.5975  -0.8550
 H3T  C47   C  CH2    0  -0.413   12.1239   -5.9249  -1.1490
 H3T  C48   C  CH2    0  -0.406   12.9447   -6.8512  -2.0360
 H3T  C49   C  CH2    0  -0.418   12.2429   -8.1693  -2.3419
 H3T  C50   C  CH3    0  -0.663   13.0747   -9.0924  -3.2209
 H3T  O03   O  O2     0  -0.462   -0.7270    3.4180   2.8544
 H3T  O05   O  O      0  -0.456   -2.5035    4.6455   2.2609
 H3T  O22   O  O2     0  -0.607   -0.0050    4.3845   0.2397
 H3T  O24   O  OP    -1  -0.795    0.8103    4.8514  -2.1518
 H3T  O25   O  O      0  -0.804   -1.4678    5.7861  -1.3631
 H3T  O26   O  O2     0  -0.606   -1.1018    3.2378  -1.5520
 H3T  O29   O  OH1    0  -0.651   -2.9974    1.1502  -1.7900
 H3T  O31   O  OH1    0  -0.669   -3.2489    0.0519  -4.3864
 H3T  O32   O  O2     0  -0.467    1.9447    3.8006   2.1496
 H3T  O34   O  O      0  -0.450    3.7194    5.0458   1.6009
 H3T  P23   P  P      0   1.356   -0.4248    4.7128  -1.3136
 H3T  H102  H  HCH2   0   0.207   -6.1561   -1.3892   1.6814
 H3T  H101  H  HCH2   0   0.206   -6.2482   -0.7959   0.0375
 H3T  H111  H  HCH2   0   0.206   -8.4524   -0.5180   2.1346
 H3T  H112  H  HCH2   0   0.206   -8.5474    0.1014   0.5005
 H3T  H121  H  HCH2   0   0.206   -8.3082   -2.2196  -0.3988
 H3T  H122  H  HCH2   0   0.206   -8.2014   -2.8452   1.2321
 H3T  H011  H  HCH1   0   0.266    1.6461    5.7688   2.7617
 H3T  H022  H  HCH2   0   0.264    0.4721    4.2779   4.2365
 H3T  H021  H  HCH2   0   0.252   -0.6327    5.4144   3.4610
 H3T  H061  H  HCH2   0   0.285   -2.1758    2.1823   0.7694
 H3T  H062  H  HCH2   0   0.251   -2.0417    1.4528   2.3561
 H3T  H072  H  HCH2   0   0.222   -4.3446    2.4323   2.9150
 H3T  H071  H  HCH2   0   0.222   -4.4579    2.9795   1.2552
 H3T  H082  H  HCH2   0   0.214   -4.1793    0.5965   0.4825
 H3T  H081  H  HCH2   0   0.212   -4.1219    0.0775   2.1494
 H3T  H091  H  HCH2   0   0.207   -6.4826    1.5409   0.8780
 H3T  H092  H  HCH2   0   0.208   -6.4179    0.9634   2.5294
 H3T  H131  H  HCH2   0   0.205  -10.4958   -1.9770   1.7200
 H3T  H132  H  HCH2   0   0.206  -10.6039   -1.3395   0.0939
 H3T  H142  H  HCH2   0   0.205  -10.3663   -3.6528  -0.8314
 H3T  H141  H  HCH2   0   0.206  -10.2525   -4.2933   0.7932
 H3T  H151  H  HCH2   0   0.205  -12.5447   -3.4249   1.2985
 H3T  H152  H  HCH2   0   0.206  -12.6595   -2.7785  -0.3235
 H3T  H161  H  HCH2   0   0.205  -12.4253   -5.0880  -1.2618
 H3T  H162  H  HCH2   0   0.206  -12.3065   -5.7359   0.3594
 H3T  H171  H  HCH2   0   0.205  -14.5969   -4.8671   0.8757
 H3T  H172  H  HCH2   0   0.206  -14.7167   -4.2168  -0.7444
 H3T  H182  H  HCH2   0   0.205  -14.4882   -6.5237  -1.6898
 H3T  H181  H  HCH2   0   0.205  -14.3581   -7.1761  -0.0714
 H3T  H192  H  HCH2   0   0.209  -16.6464   -6.3159   0.4604
 H3T  H191  H  HCH2   0   0.209  -16.7766   -5.6600  -1.1551
 H3T  H201  H  HCH3   0   0.216  -16.5952   -7.9669  -2.1246
 H3T  H202  H  HCH3   0   0.215  -16.4251   -8.6382  -0.5059
 H3T  H203  H  HCH3   0   0.225  -17.9371   -7.8745  -0.9887
 H3T  H212  H  HCH2   0   0.227   -0.1148    6.2520   1.1454
 H3T  H211  H  HCH2   0   0.232    1.4347    5.8650   0.3966
 H3T  H272  H  HCH2   0   0.210   -1.2619    3.3662  -3.6191
 H3T  H271  H  HCH2   0   0.207   -2.7465    3.6986  -2.7260
 H3T  H281  H  HCH1   0   0.232   -1.3355    1.0011  -2.9010
 H3T  H301  H  HCH2   0   0.194   -3.8991    2.0201  -4.1935
 H3T  H302  H  HCH2   0   0.199   -2.3525    1.8197  -5.0159
 H3T  H351  H  HCH2   0   0.272    3.8161    2.1684   2.7475
 H3T  H352  H  HCH2   0   0.275    3.4317    2.0022   1.0578
 H3T  H361  H  HCH2   0   0.225    5.5434    3.1691   0.4242
 H3T  H362  H  HCH2   0   0.224    5.9081    3.4683   2.1113
 H3T  H371  H  HCH2   0   0.211    5.9875    1.0129   2.5396
 H3T  H372  H  HCH2   0   0.213    5.6290    0.6964   0.8568
 H3T  H382  H  HCH2   0   0.209    7.7386    1.8447   0.1788
 H3T  H381  H  HCH2   0   0.208    8.0903    2.2056   1.8551
 H3T  H392  H  HCH2   0   0.207    8.1559   -0.2435   2.3682
 H3T  H391  H  HCH2   0   0.207    7.8040   -0.6065   0.6939
 H3T  H401  H  HCH2   0   0.211    9.9304    0.5310   0.0033
 H3T  H402  H  HCH2   0   0.207   10.2836    0.8799   1.6820
 H3T  H412  H  HCH2   0   0.216   10.2989   -1.5803   2.1772
 H3T  H411  H  HCH2   0   0.212    9.9318   -1.9124   0.5012
 H3T  H421  H  HCH1   0   0.237   12.4938   -0.5415   1.5159
 H3T  H431  H  HCH2   0   0.232   11.6642   -1.3283  -1.3539
 H3T  H432  H  HCH2   0   0.241   13.2353   -0.5567  -0.8586
 H3T  H441  H  HCH1   0   0.236   13.6849   -2.4706   0.6890
 H3T  H451  H  HCH2   0   0.215   11.7995   -4.2167   1.0046
 H3T  H452  H  HCH2   0   0.211   11.0097   -3.5333  -0.3951
 H3T  H461  H  HCH2   0   0.211   13.0129   -4.0737  -1.7958
 H3T  H462  H  HCH2   0   0.207   13.7898   -4.7871  -0.3986
 H3T  H471  H  HCH2   0   0.206   11.8980   -6.4334  -0.2049
 H3T  H472  H  HCH2   0   0.206   11.1557   -5.7309  -1.6245
 H3T  H481  H  HCH2   0   0.206   13.1823   -6.3411  -2.9764
 H3T  H482  H  HCH2   0   0.206   13.9071   -7.0574  -1.5541
 H3T  H492  H  HCH2   0   0.210   12.0003   -8.6755  -1.4022
 H3T  H491  H  HCH2   0   0.210   11.2847   -7.9627  -2.8288
 H3T  H501  H  HCH3   0   0.216   13.3073   -8.6202  -4.1772
 H3T  H502  H  HCH3   0   0.216   14.0223   -9.3437  -2.7410
 H3T  H503  H  HCH3   0   0.226   12.5531  -10.0266  -3.4318
 H3T  H291  H  HOH1   0   0.442   -3.7920    1.6894  -1.7157
 H3T  H311  H  HOH1   0   0.455   -3.7464   -0.0450  -5.2029
 H3T  C33   C  C      0   0.610    3.2224    3.9698   1.8185

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
 H3T  O31  C30   single  1.407  0.020  1.407
 H3T  C30  C28   single  1.521  0.020  1.521
 H3T  O29  C28   single  1.409  0.020  1.409
 H3T  O25  P23   deloc   1.497  0.020  1.497
 H3T  C28  C27   single  1.519  0.020  1.519
 H3T  C27  O26   single  1.411  0.020  1.411
 H3T  P23  O26   single  1.640  0.020  1.640
 H3T  P23  O22   single  1.642  0.020  1.642
 H3T  P23  O24   deloc   1.499  0.020  1.499
 H3T  O22  C21   single  1.409  0.020  1.409
 H3T  C21  C01   single  1.517  0.020  1.517
 H3T  O05  C04   double  1.204  0.020  1.204
 H3T  C04  O03   single  1.334  0.020  1.334
 H3T  C04  C06   single  1.502  0.020  1.502
 H3T  O03  C02   single  1.423  0.020  1.423
 H3T  C01  C02   single  1.515  0.020  1.515
 H3T  C01  O32   single  1.431  0.020  1.431
 H3T  C06  C07   single  1.524  0.020  1.524
 H3T  C07  C08   single  1.524  0.020  1.524
 H3T  O32  C33   single  1.331  0.020  1.331
 H3T  C09  C08   single  1.523  0.020  1.523
 H3T  C09  C10   single  1.524  0.020  1.524
 H3T  C33  C35   single  1.504  0.020  1.504
 H3T  C33  O34   double  1.205  0.020  1.205
 H3T  C35  C36   single  1.520  0.020  1.520
 H3T  C11  C10   single  1.523  0.020  1.523
 H3T  C11  C12   single  1.524  0.020  1.524
 H3T  C14  C13   single  1.524  0.020  1.524
 H3T  C14  C15   single  1.523  0.020  1.523
 H3T  C13  C12   single  1.523  0.020  1.523
 H3T  C36  C37   single  1.524  0.020  1.524
 H3T  C16  C15   single  1.524  0.020  1.524
 H3T  C16  C17   single  1.523  0.020  1.523
 H3T  C37  C38   single  1.523  0.020  1.523
 H3T  C38  C39   single  1.523  0.020  1.523
 H3T  C20  C19   single  1.523  0.020  1.523
 H3T  C18  C17   single  1.524  0.020  1.524
 H3T  C18  C19   single  1.524  0.020  1.524
 H3T  C40  C39   single  1.523  0.020  1.523
 H3T  C40  C41   single  1.525  0.020  1.525
 H3T  C43  C42   single  1.502  0.020  1.502
 H3T  C43  C44   single  1.502  0.020  1.502
 H3T  C49  C48   single  1.524  0.020  1.524
 H3T  C49  C50   single  1.522  0.020  1.522
 H3T  C48  C47   single  1.523  0.020  1.523
 H3T  C46  C47   single  1.524  0.020  1.524
 H3T  C46  C45   single  1.524  0.020  1.524
 H3T  C41  C42   single  1.508  0.020  1.508
 H3T  C45  C44   single  1.509  0.020  1.509
 H3T  C42  C44   single  1.501  0.020  1.501
 H3T  C10  H102  single  0.970  0.020  1.090
 H3T  C10  H101  single  0.970  0.020  1.090
 H3T  C11  H111  single  0.970  0.020  1.090
 H3T  C11  H112  single  0.970  0.020  1.090
 H3T  C12  H121  single  0.970  0.020  1.090
 H3T  C12  H122  single  0.970  0.020  1.090
 H3T  C01  H011  single  0.970  0.020  1.090
 H3T  C02  H022  single  0.970  0.020  1.090
 H3T  C02  H021  single  0.970  0.020  1.090
 H3T  C06  H061  single  0.970  0.020  1.090
 H3T  C06  H062  single  0.970  0.020  1.090
 H3T  C07  H072  single  0.970  0.020  1.090
 H3T  C07  H071  single  0.970  0.020  1.090
 H3T  C08  H082  single  0.970  0.020  1.090
 H3T  C08  H081  single  0.970  0.020  1.090
 H3T  C09  H091  single  0.970  0.020  1.090
 H3T  C09  H092  single  0.970  0.020  1.090
 H3T  C13  H131  single  0.970  0.020  1.090
 H3T  C13  H132  single  0.970  0.020  1.090
 H3T  C14  H142  single  0.970  0.020  1.090
 H3T  C14  H141  single  0.970  0.020  1.090
 H3T  C15  H151  single  0.970  0.020  1.090
 H3T  C15  H152  single  0.970  0.020  1.090
 H3T  C16  H161  single  0.970  0.020  1.090
 H3T  C16  H162  single  0.970  0.020  1.090
 H3T  C17  H171  single  0.970  0.020  1.090
 H3T  C17  H172  single  0.970  0.020  1.090
 H3T  C18  H182  single  0.970  0.020  1.090
 H3T  C18  H181  single  0.970  0.020  1.090
 H3T  C19  H192  single  0.970  0.020  1.090
 H3T  C19  H191  single  0.970  0.020  1.090
 H3T  C20  H201  single  0.970  0.020  1.090
 H3T  C20  H202  single  0.970  0.020  1.090
 H3T  C20  H203  single  0.970  0.020  1.090
 H3T  C21  H212  single  0.970  0.020  1.090
 H3T  C21  H211  single  0.970  0.020  1.090
 H3T  C27  H272  single  0.970  0.020  1.090
 H3T  C27  H271  single  0.970  0.020  1.090
 H3T  C28  H281  single  0.970  0.020  1.090
 H3T  C30  H301  single  0.970  0.020  1.090
 H3T  C30  H302  single  0.970  0.020  1.090
 H3T  C35  H351  single  0.970  0.020  1.090
 H3T  C35  H352  single  0.970  0.020  1.090
 H3T  C36  H361  single  0.970  0.020  1.090
 H3T  C36  H362  single  0.970  0.020  1.090
 H3T  C37  H371  single  0.970  0.020  1.090
 H3T  C37  H372  single  0.970  0.020  1.090
 H3T  C38  H382  single  0.970  0.020  1.090
 H3T  C38  H381  single  0.970  0.020  1.090
 H3T  C39  H392  single  0.970  0.020  1.090
 H3T  C39  H391  single  0.970  0.020  1.090
 H3T  C40  H401  single  0.970  0.020  1.090
 H3T  C40  H402  single  0.970  0.020  1.090
 H3T  C41  H412  single  0.970  0.020  1.090
 H3T  C41  H411  single  0.970  0.020  1.090
 H3T  C42  H421  single  0.970  0.020  1.090
 H3T  C43  H431  single  0.970  0.020  1.090
 H3T  C43  H432  single  0.970  0.020  1.090
 H3T  C44  H441  single  0.970  0.020  1.090
 H3T  C45  H451  single  0.970  0.020  1.090
 H3T  C45  H452  single  0.970  0.020  1.090
 H3T  C46  H461  single  0.970  0.020  1.090
 H3T  C46  H462  single  0.970  0.020  1.090
 H3T  C47  H471  single  0.970  0.020  1.090
 H3T  C47  H472  single  0.970  0.020  1.090
 H3T  C48  H481  single  0.970  0.020  1.090
 H3T  C48  H482  single  0.970  0.020  1.090
 H3T  C49  H492  single  0.970  0.020  1.090
 H3T  C49  H491  single  0.970  0.020  1.090
 H3T  C50  H501  single  0.970  0.020  1.090
 H3T  C50  H502  single  0.970  0.020  1.090
 H3T  C50  H503  single  0.970  0.020  1.090
 H3T  O29  H291  single  0.850  0.020  0.980
 H3T  O31  H311  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
 H3T  H101  C10  H102  105.99  3.000
 H3T  H101  C10  C09   109.19  3.000
 H3T  H102  C10  C09   109.41  3.000
 H3T  H101  C10  C11   109.37  3.000
 H3T  H102  C10  C11   109.34  3.000
 H3T  C09   C10  C11   113.28  3.000
 H3T  H112  C11  H111  105.98  3.000
 H3T  H112  C11  C12   109.31  3.000
 H3T  H111  C11  C12   109.33  3.000
 H3T  H112  C11  C10   109.36  3.000
 H3T  H111  C11  C10   109.30  3.000
 H3T  C12   C11  C10   113.30  3.000
 H3T  H122  C12  H121  105.97  3.000
 H3T  H122  C12  C13   109.34  3.000
 H3T  H121  C12  C13   109.35  3.000
 H3T  H122  C12  C11   109.38  3.000
 H3T  H121  C12  C11   109.27  3.000
 H3T  C13   C12  C11   113.26  3.000
 H3T  H011  C01  O32   110.36  3.000
 H3T  H011  C01  C21   107.09  3.000
 H3T  O32   C01  C21   111.38  3.000
 H3T  H011  C01  C02   106.07  3.000
 H3T  O32   C01  C02   106.63  3.000
 H3T  C21   C01  C02   115.17  3.000
 H3T  H021  C02  H022  107.98  3.000
 H3T  H021  C02  O03   111.68  3.000
 H3T  H022  C02  O03   106.29  3.000
 H3T  H021  C02  C01   109.00  3.000
 H3T  H022  C02  C01   109.47  3.000
 H3T  O03   C02  C01   112.29  3.000
 H3T  O05   C04  O03   123.77  3.000
 H3T  O03   C04  C06   111.39  3.000
 H3T  O05   C04  C06   124.84  3.000
 H3T  H062  C06  H061  106.32  3.000
 H3T  H062  C06  C07   110.59  3.000
 H3T  H061  C06  C07   109.74  3.000
 H3T  H062  C06  C04   109.73  3.000
 H3T  H061  C06  C04   106.92  3.000
 H3T  C07   C06  C04   113.24  3.000
 H3T  H071  C07  H072  106.41  3.000
 H3T  H071  C07  C08   109.55  3.000
 H3T  H072  C07  C08   109.13  3.000
 H3T  H071  C07  C06   109.82  3.000
 H3T  H072  C07  C06   109.91  3.000
 H3T  C08   C07  C06   111.87  3.000
 H3T  H081  C08  H082  105.84  3.000
 H3T  H081  C08  C09   109.33  3.000
 H3T  H082  C08  C09   109.58  3.000
 H3T  H081  C08  C07   109.39  3.000
 H3T  H082  C08  C07   109.46  3.000
 H3T  C09   C08  C07   112.98  3.000
 H3T  H092  C09  H091  106.05  3.000
 H3T  H092  C09  C08   109.37  3.000
 H3T  H091  C09  C08   109.38  3.000
 H3T  H092  C09  C10   109.43  3.000
 H3T  H091  C09  C10   109.28  3.000
 H3T  C08   C09  C10   113.09  3.000
 H3T  H132  C13  H131  105.96  3.000
 H3T  H132  C13  C14   109.32  3.000
 H3T  H131  C13  C14   109.32  3.000
 H3T  H132  C13  C12   109.34  3.000
 H3T  H131  C13  C12   109.30  3.000
 H3T  C14   C13  C12   113.34  3.000
 H3T  H141  C14  H142  105.97  3.000
 H3T  H141  C14  C15   109.35  3.000
 H3T  H142  C14  C15   109.34  3.000
 H3T  H141  C14  C13   109.37  3.000
 H3T  H142  C14  C13   109.30  3.000
 H3T  C15   C14  C13   113.26  3.000
 H3T  H152  C15  H151  105.96  3.000
 H3T  H152  C15  C16   109.33  3.000
 H3T  H151  C15  C16   109.31  3.000
 H3T  H152  C15  C14   109.34  3.000
 H3T  H151  C15  C14   109.30  3.000
 H3T  C16   C15  C14   113.34  3.000
 H3T  H162  C16  H161  105.96  3.000
 H3T  H162  C16  C17   109.34  3.000
 H3T  H161  C16  C17   109.34  3.000
 H3T  H162  C16  C15   109.35  3.000
 H3T  H161  C16  C15   109.31  3.000
 H3T  C17   C16  C15   113.28  3.000
 H3T  H172  C17  H171  105.96  3.000
 H3T  H172  C17  C18   109.36  3.000
 H3T  H171  C17  C18   109.30  3.000
 H3T  H172  C17  C16   109.35  3.000
 H3T  H171  C17  C16   109.30  3.000
 H3T  C18   C17  C16   113.31  3.000
 H3T  H181  C18  H182  105.93  3.000
 H3T  H181  C18  C19   109.27  3.000
 H3T  H182  C18  C19   109.27  3.000
 H3T  H181  C18  C17   109.36  3.000
 H3T  H182  C18  C17   109.37  3.000
 H3T  C19   C18  C17   113.36  3.000
 H3T  H191  C19  H192  106.00  3.000
 H3T  H191  C19  C20   109.62  3.000
 H3T  H192  C19  C20   109.57  3.000
 H3T  H191  C19  C18   109.28  3.000
 H3T  H192  C19  C18   109.28  3.000
 H3T  C20   C19  C18   112.86  3.000
 H3T  H203  C20  H202  107.62  3.000
 H3T  H203  C20  H201  107.56  3.000
 H3T  H202  C20  H201  107.49  3.000
 H3T  H203  C20  C19   111.66  3.000
 H3T  H202  C20  C19   111.13  3.000
 H3T  H201  C20  C19   111.17  3.000
 H3T  H211  C21  H212  107.27  3.000
 H3T  H211  C21  O22   111.02  3.000
 H3T  H212  C21  O22   111.56  3.000
 H3T  H211  C21  C01   109.03  3.000
 H3T  H212  C21  C01   107.63  3.000
 H3T  O22   C21  C01   110.22  3.000
 H3T  H271  C27  H272  106.99  3.000
 H3T  H271  C27  O26   110.78  3.000
 H3T  H272  C27  O26   111.22  3.000
 H3T  H271  C27  C28   109.60  3.000
 H3T  H272  C27  C28   108.67  3.000
 H3T  O26   C27  C28   109.52  3.000
 H3T  H281  C28  O29   105.69  3.000
 H3T  H281  C28  C30   108.58  3.000
 H3T  O29   C28  C30   112.11  3.000
 H3T  H281  C28  C27   108.63  3.000
 H3T  O29   C28  C27   112.26  3.000
 H3T  C30   C28  C27   109.39  3.000
 H3T  H302  C30  H301  106.66  3.000
 H3T  H302  C30  O31   111.66  3.000
 H3T  H301  C30  O31   111.70  3.000
 H3T  H302  C30  C28   108.65  3.000
 H3T  H301  C30  C28   108.99  3.000
 H3T  O31   C30  C28   109.09  3.000
 H3T  H352  C35  H351  105.33  3.000
 H3T  H352  C35  C36   110.62  3.000
 H3T  H351  C35  C36   110.30  3.000
 H3T  H352  C35  C33   108.31  3.000
 H3T  H351  C35  C33   107.69  3.000
 H3T  C36   C35  C33   114.17  3.000
 H3T  H362  C36  H361  106.49  3.000
 H3T  H362  C36  C37   109.27  3.000
 H3T  H361  C36  C37   109.65  3.000
 H3T  H362  C36  C35   109.86  3.000
 H3T  H361  C36  C35   110.03  3.000
 H3T  C37   C36  C35   111.41  3.000
 H3T  H372  C37  H371  105.97  3.000
 H3T  H372  C37  C38   109.34  3.000
 H3T  H371  C37  C38   109.25  3.000
 H3T  H372  C37  C36   109.66  3.000
 H3T  H371  C37  C36   109.02  3.000
 H3T  C38   C37  C36   113.33  3.000
 H3T  H381  C38  H382  106.06  3.000
 H3T  H381  C38  C39   109.47  3.000
 H3T  H382  C38  C39   109.44  3.000
 H3T  H381  C38  C37   109.41  3.000
 H3T  H382  C38  C37   109.51  3.000
 H3T  C39   C38  C37   112.73  3.000
 H3T  H391  C39  H392  105.88  3.000
 H3T  H391  C39  C40   109.20  3.000
 H3T  H392  C39  C40   109.30  3.000
 H3T  H391  C39  C38   109.28  3.000
 H3T  H392  C39  C38   109.15  3.000
 H3T  C40   C39  C38   113.72  3.000
 H3T  H402  C40  H401  106.10  3.000
 H3T  H402  C40  C41   109.67  3.000
 H3T  H401  C40  C41   109.09  3.000
 H3T  H402  C40  C39   109.53  3.000
 H3T  H401  C40  C39   109.63  3.000
 H3T  C41   C40  C39   112.62  3.000
 H3T  H411  C41  H412  105.91  3.000
 H3T  H411  C41  C42   110.39  3.000
 H3T  H412  C41  C42   109.44  3.000
 H3T  H411  C41  C40   108.72  3.000
 H3T  H412  C41  C40   109.25  3.000
 H3T  C42   C41  C40   112.89  3.000
 H3T  H421  C42  C44   114.72  3.000
 H3T  H421  C42  C43   114.99  3.000
 H3T  C44   C42  C43    60.02  3.000
 H3T  H421  C42  C41   113.42  3.000
 H3T  C44   C42  C41   122.70  3.000
 H3T  C43   C42  C41   120.98  3.000
 H3T  H432  C43  H431  114.04  3.000
 H3T  H432  C43  C44   119.38  3.000
 H3T  H431  C43  C44   116.98  3.000
 H3T  H432  C43  C42   119.02  3.000
 H3T  H431  C43  C42   117.13  3.000
 H3T  C44   C43  C42    59.97  3.000
 H3T  H441  C44  C45   113.50  3.000
 H3T  H441  C44  C43   115.48  3.000
 H3T  C45   C44  C43   120.28  3.000
 H3T  H441  C44  C42   114.89  3.000
 H3T  C45   C44  C42   122.62  3.000
 H3T  C43   C44  C42    60.01  3.000
 H3T  H452  C45  H451  105.82  3.000
 H3T  H452  C45  C46   108.73  3.000
 H3T  H451  C45  C46   109.32  3.000
 H3T  H452  C45  C44   110.07  3.000
 H3T  H451  C45  C44   110.09  3.000
 H3T  C46   C45  C44   112.57  3.000
 H3T  H462  C46  H461  106.07  3.000
 H3T  H462  C46  C47   109.43  3.000
 H3T  H461  C46  C47   109.49  3.000
 H3T  H462  C46  C45   109.44  3.000
 H3T  H461  C46  C45   109.37  3.000
 H3T  C47   C46  C45   112.81  3.000
 H3T  H472  C47  H471  105.89  3.000
 H3T  H472  C47  C48   109.34  3.000
 H3T  H471  C47  C48   109.31  3.000
 H3T  H472  C47  C46   109.18  3.000
 H3T  H471  C47  C46   109.33  3.000
 H3T  C48   C47  C46   113.51  3.000
 H3T  H482  C48  H481  105.94  3.000
 H3T  H482  C48  C49   109.26  3.000
 H3T  H481  C48  C49   109.28  3.000
 H3T  H482  C48  C47   109.37  3.000
 H3T  H481  C48  C47   109.48  3.000
 H3T  C49   C48  C47   113.25  3.000
 H3T  H491  C49  H492  105.97  3.000
 H3T  H491  C49  C50   109.63  3.000
 H3T  H492  C49  C50   109.66  3.000
 H3T  H491  C49  C48   109.22  3.000
 H3T  H492  C49  C48   109.25  3.000
 H3T  C50   C49  C48   112.87  3.000
 H3T  H503  C50  H502  107.64  3.000
 H3T  H503  C50  H501  107.64  3.000
 H3T  H502  C50  H501  107.44  3.000
 H3T  H503  C50  C49   111.71  3.000
 H3T  H502  C50  C49   111.11  3.000
 H3T  H501  C50  C49   111.10  3.000
 H3T  C04   O03  C02   119.64  3.000
 H3T  P23   O22  C21   116.09  3.000
 H3T  P23   O26  C27   116.52  3.000
 H3T  H291  O29  C28   108.52  3.000
 H3T  H311  O31  C30   107.89  3.000
 H3T  C33   O32  C01   119.60  3.000
 H3T  O26   P23  O25   110.62  3.000
 H3T  O26   P23  O24   110.00  3.000
 H3T  O25   P23  O24   119.28  3.000
 H3T  O24   P23  O22   109.68  3.000
 H3T  O26   P23  O22    93.62  3.000
 H3T  O25   P23  O22   110.65  3.000
 H3T  O34   C33  O32   123.67  3.000
 H3T  O34   C33  C35   125.38  3.000
 H3T  O32   C33  C35   110.94  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
 H3T  Var_01  C44   C43  C42  C41  -112.40  30.0  1
 H3T  Var_02  C45   C44  C43  C42   112.57  30.0  1
 H3T  Var_03  C43   C42  C41  C40   -80.63  30.0  3
 H3T  Var_04  C46   C45  C44  C42   161.69  30.0  2
 H3T  Var_05  C42   C41  C40  C39  -179.86  30.0  3
 H3T  Var_06  C47   C46  C45  C44  -178.86  30.0  1
 H3T  Var_07  C07   C08  C09  C10   178.00  30.0  3
 H3T  Var_08  C13   C12  C11  C10   179.55  30.0  3
 H3T  Var_09  C08   C09  C10  C11   179.03  30.0  1
 H3T  Var_10  C14   C13  C12  C11   179.52  30.0  2
 H3T  Var_11  C09   C10  C11  C12   178.94  30.0  3
 H3T  Var_12  C15   C14  C13  C12   179.78  30.0  1
 H3T  Var_13  C35   C33  O32  C01   177.53  30.0  3
 H3T  Var_14  O05   C04  O03  C02    -6.01  30.0  2
 H3T  Var_15  C08   C07  C06  C04  -175.29  30.0  3
 H3T  Var_16  C09   C08  C07  C06  -178.13  30.0  3
 H3T  Var_17  C16   C15  C14  C13   179.77  30.0  3
 H3T  Var_18  C17   C16  C15  C14   179.83  30.0  1
 H3T  Var_19  C18   C17  C16  C15   179.94  30.0  3
 H3T  Var_20  C19   C18  C17  C16   179.60  30.0  1
 H3T  Var_21  C20   C19  C18  C17   179.89  30.0  3
 H3T  Var_22  O25   P23  O22  C21   -63.26  30.0  2
 H3T  Var_23  C37   C36  C35  C33   174.84  30.0  3
 H3T  Var_24  C38   C37  C36  C35  -179.69  30.0  3
 H3T  Var_25  O32   C33  C35  C36  -178.70  30.0  1
 H3T  Var_26  C39   C38  C37  C36   178.07  30.0  3
 H3T  Var_27  C40   C39  C38  C37   179.98  30.0  3
 H3T  Var_28  C41   C40  C39  C38  -179.22  30.0  2
 H3T  Var_29  C48   C47  C46  C45  -178.65  30.0  3
 H3T  Var_30  C49   C48  C47  C46  -179.22  30.0  1
 H3T  Var_31  C50   C49  C48  C47  -179.60  30.0  2
 H3T  Var_32  H022  C02  O03  C04   138.49  30.0  3
 H3T  Var_33  H201  C20  C19  C18   -61.18  30.0  3
 H3T  Var_34  H501  C50  C49  C48   -59.50  30.0  3
 H3T  Var_35  H272  C27  O26  P23    52.54  30.0  1
 H3T  Var_36  H212  C21  O22  P23    68.11  30.0  3

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
 H3T  chir_01  C01  C21  C02  O32  negativ
 H3T  chir_02  C28  O29  C30  C27  negativ
 H3T  chir_03  C42  C43  C41  C44  both
 H3T  chir_04  C44  C42  C45  C43  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
 H3T  plan-1  C04  0.020
 H3T  plan-1  C06  0.020
 H3T  plan-1  O03  0.020
 H3T  plan-1  O05  0.020
 H3T  plan-2  C35  0.020
 H3T  plan-2  O32  0.020
 H3T  plan-2  O34  0.020
 H3T  plan-2  C33  0.020

