# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 31 17:55:28 2022
#   Inital geometry file: a 294 line input string
#   Ligand name: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCC\C=C/C/C=C\C\C=C/C\C=C/CCCCC)CO[P](O)(=O)OCCN
#
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
 U3G  U3G  '(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-{[(9Z)-octadec-9-enoyl]oxy}propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate'  ligand  128  53  .  2022-04-11  2022-04-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_U3G
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
 U3G  C10  C  C1     0  -0.212  147.3538  147.2638  165.7071
 U3G  C11  C  CH2    0  -0.498  148.5059  147.6719  164.8415
 U3G  C12  C  CH2    0  -0.435  148.9732  146.5664  163.8932
 U3G  C13  C  CH2    0  -0.432  150.0506  147.0472  162.9215
 U3G  C14  C  CH2    0  -0.413  149.5100  147.9317  161.7977
 U3G  C15  C  CH2    0  -0.459  150.5867  148.7976  161.1577
 U3G  C16  C  CH2    0  -0.462  150.0717  149.7118  160.0450
 U3G  C01  C  CH3    0  -0.659  153.3287  145.9004  174.7901
 U3G  C02  C  CH2    0  -0.415  152.8740  146.9265  173.7618
 U3G  C03  C  CH2    0  -0.408  151.6504  146.4730  172.9752
 U3G  C04  C  CH2    0  -0.412  151.1860  147.4803  171.9323
 U3G  C05  C  CH2    0  -0.422  149.9887  146.9887  171.1303
 U3G  C06  C  CH2    0  -0.423  149.5298  147.9560  170.0490
 U3G  C07  C  CH2    0  -0.428  148.4390  147.3628  169.1669
 U3G  C08  C  CH2    0  -0.492  148.1154  148.2131  167.9390
 U3G  C09  C  C1     0  -0.211  147.1802  147.5080  167.0065
 U3G  C17  C  CH2    0  -0.562  149.9555  149.0321  158.6795
 U3G  C18  C  C      0   0.577  151.2841  148.6623  158.0717
 U3G  C21  C  CH1    0  -0.048  153.3506  149.6179  157.3185
 U3G  C22  C  CH2    0  -0.204  154.3971  150.2045  158.2399
 U3G  C24  C  C      0   0.554  154.4196  152.2958  159.5027
 U3G  C26  C  CH2    0  -0.620  154.7403  151.5559  160.7747
 U3G  C27  C  CH2    0  -0.471  153.4735  150.9619  161.4061
 U3G  C28  C  CH2    0  -0.522  152.5061  152.0091  161.9670
 U3G  C29  C  C1     0  -0.232  153.0321  152.6882  163.2005
 U3G  C30  C  C1     0  -0.190  153.0760  152.1351  164.4121
 U3G  C31  C  CH2    0  -0.569  152.6192  150.7481  164.7602
 U3G  C32  C  C1     0  -0.206  151.8594  150.6723  166.0523
 U3G  C33  C  C1     0  -0.224  151.8775  149.6450  166.8991
 U3G  C34  C  CH2    0  -0.553  152.6784  148.3806  166.7268
 U3G  C35  C  C1     0  -0.206  152.8124  147.6150  168.0092
 U3G  C36  C  C1     0  -0.211  152.6040  146.3127  168.1891
 U3G  C37  C  CH2    0  -0.590  152.1849  145.3148  167.1438
 U3G  C38  C  C1     0  -0.199  150.6920  145.1526  167.1448
 U3G  C39  C  C1     0  -0.211  149.9811  144.1328  167.6243
 U3G  C40  C  CH2    0  -0.500  150.4943  142.8945  168.2889
 U3G  C41  C  CH2    0  -0.418  150.1933  142.8500  169.7926
 U3G  C42  C  CH2    0  -0.428  148.7056  142.9072  170.1255
 U3G  C43  C  CH2    0  -0.423  148.3846  142.5597  171.5771
 U3G  C44  C  CH3    0  -0.671  148.9200  143.5648  172.5879
 U3G  C45  C  CH2    0  -0.142  153.2804  150.3048  155.9658
 U3G  C51  C  CH2    0  -0.144  149.4248  151.9573  154.8535
 U3G  C52  C  CH2    0  -0.316  148.3226  152.0159  155.8947
 U3G  N53  N  NH2    0  -0.802  147.3503  153.0301  155.5199
 U3G  O19  O  O      0  -0.441  151.5993  147.5513  157.7310
 U3G  O20  O  O2     0  -0.461  152.0750  149.7305  157.9529
 U3G  O23  O  O2     0  -0.441  154.1666  151.6020  158.3884
 U3G  O25  O  O      0  -0.428  154.3185  153.4942  159.4413
 U3G  O46  O  O2     0  -0.612  152.3941  149.5820  155.1433
 U3G  O48  O  OP    -1  -0.776  150.6715  149.2912  153.3518
 U3G  O49  O  O      0  -0.796  152.0918  151.4818  153.4156
 U3G  O50  O  O2     0  -0.625  150.3765  150.9917  155.2578
 U3G  P47  P  P      0   1.346  151.3820  150.3626  154.1140
 U3G  H1   H  H      0   0.224  146.5591  146.7316  165.1891
 U3G  H2   H  HCH2   0   0.231  149.3535  148.0102  165.4439
 U3G  H3   H  HCH2   0   0.238  148.1967  148.5417  164.2504
 U3G  H4   H  HCH2   0   0.215  148.1175  146.1773  163.3310
 U3G  H5   H  HCH2   0   0.226  149.3555  145.7295  164.4837
 U3G  H6   H  HCH2   0   0.226  150.5687  146.1881  162.4871
 U3G  H7   H  HCH2   0   0.212  150.8114  147.5974  163.4890
 U3G  H8   H  HCH2   0   0.216  148.7329  148.5954  162.1896
 U3G  H9   H  HCH2   0   0.220  149.0180  147.3043  161.0474
 U3G  H10  H  HCH2   0   0.219  151.4090  148.1723  160.7921
 U3G  H11  H  HCH2   0   0.239  151.0233  149.4160  161.9467
 U3G  H12  H  HCH2   0   0.246  150.7114  150.5915  159.9564
 U3G  H13  H  HCH2   0   0.239  149.0854  150.0939  160.3205
 U3G  H14  H  HCH3   0   0.224  154.2057  146.2440  175.3398
 U3G  H15  H  HCH3   0   0.214  152.5420  145.6969  175.5190
 U3G  H16  H  HCH3   0   0.215  153.5882  144.9534  174.3133
 U3G  H17  H  HCH2   0   0.208  153.6927  147.1351  173.0662
 U3G  H18  H  HCH2   0   0.209  152.6525  147.8746  174.2612
 U3G  H19  H  HCH2   0   0.205  150.8294  146.2661  173.6711
 U3G  H20  H  HCH2   0   0.206  151.8726  145.5200  172.4810
 U3G  H21  H  HCH2   0   0.208  152.0119  147.6970  171.2450
 U3G  H22  H  HCH2   0   0.206  150.9393  148.4294  172.4205
 U3G  H23  H  HCH2   0   0.210  149.1561  146.7750  171.8095
 U3G  H24  H  HCH2   0   0.209  150.2479  146.0313  170.6625
 U3G  H25  H  HCH2   0   0.221  150.3897  148.2167  169.4234
 U3G  H26  H  HCH2   0   0.207  149.1861  148.8914  170.5037
 U3G  H27  H  HCH2   0   0.211  147.5290  147.1998  169.7537
 U3G  H28  H  HCH2   0   0.228  148.7649  146.3749  168.8304
 U3G  H29  H  HCH2   0   0.229  149.0443  148.4820  167.4298
 U3G  H30  H  HCH2   0   0.228  147.6637  149.1577  168.2630
 U3G  H31  H  H      0   0.223  146.2599  147.1508  167.4628
 U3G  H32  H  HCH2   0   0.277  149.4490  149.7052  157.9810
 U3G  H33  H  HCH2   0   0.258  149.3516  148.1266  158.7460
 U3G  H34  H  HCH1   0   0.267  153.6146  148.5667  157.1763
 U3G  H35  H  HCH2   0   0.267  154.3725  149.6695  159.1890
 U3G  H36  H  HCH2   0   0.265  155.3855  150.0530  157.7989
 U3G  H37  H  HCH2   0   0.284  155.4737  150.7662  160.6023
 U3G  H38  H  HCH2   0   0.282  155.2016  152.2649  161.4623
 U3G  H39  H  HCH2   0   0.252  152.9480  150.3390  160.6794
 U3G  H40  H  HCH2   0   0.262  153.7806  150.2894  162.2084
 U3G  H41  H  HCH2   0   0.248  152.2693  152.7526  161.2038
 U3G  H42  H  HCH2   0   0.253  151.5610  151.5098  162.1947
 U3G  H43  H  H      0   0.238  153.4244  153.6932  163.0850
 U3G  H44  H  H      0   0.237  153.5000  152.7129  165.2284
 U3G  H45  H  HCH2   0   0.262  151.9922  150.3429  163.9588
 U3G  H46  H  HCH2   0   0.254  153.4920  150.0867  164.7998
 U3G  H47  H  H      0   0.237  151.2155  151.5158  166.2829
 U3G  H48  H  H      0   0.241  151.2484  149.7021  167.7823
 U3G  H49  H  HCH2   0   0.258  152.2177  147.7604  165.9521
 U3G  H50  H  HCH2   0   0.253  153.6758  148.6302  166.3466
 U3G  H51  H  H      0   0.241  153.1011  148.2043  168.8758
 U3G  H52  H  H      0   0.236  152.7085  145.9154  169.1945
 U3G  H53  H  HCH2   0   0.256  152.6831  144.3640  167.3393
 U3G  H54  H  HCH2   0   0.252  152.5073  145.6373  166.1512
 U3G  H55  H  H      0   0.244  150.1462  145.9952  166.7283
 U3G  H56  H  H      0   0.231  148.8999  144.2138  167.5501
 U3G  H57  H  HCH2   0   0.236  151.5705  142.7887  168.1404
 U3G  H58  H  HCH2   0   0.227  150.0294  142.0213  167.8187
 U3G  H59  H  HCH2   0   0.223  150.7262  143.6690  170.2849
 U3G  H60  H  HCH2   0   0.218  150.6141  141.9238  170.1974
 U3G  H61  H  HCH2   0   0.216  148.1718  142.2105  169.4703
 U3G  H62  H  HCH2   0   0.214  148.3094  143.9025  169.8977
 U3G  H63  H  HCH2   0   0.219  147.3000  142.4844  171.6920
 U3G  H64  H  HCH2   0   0.209  148.7824  141.5652  171.8021
 U3G  H65  H  HCH3   0   0.225  148.6646  143.2743  173.6078
 U3G  H66  H  HCH3   0   0.222  150.0057  143.6586  172.5374
 U3G  H67  H  HCH3   0   0.218  148.5000  144.5572  172.4138
 U3G  H68  H  HCH2   0   0.222  154.2853  150.3109  155.5297
 U3G  H69  H  HCH2   0   0.221  152.9750  151.3469  156.0910
 U3G  H70  H  HCH2   0   0.200  149.8960  152.9425  154.7527
 U3G  H71  H  HCH2   0   0.198  148.9800  151.7117  153.8821
 U3G  H72  H  HCH2   0   0.221  147.8175  151.0476  155.9289
 U3G  H73  H  HCH2   0   0.197  148.7731  152.1721  156.8854
 U3G  H74  H  HNH2   0   0.350  146.5483  152.9745  156.1333
 U3G  H75  H  HNH2   0   0.341  147.7452  153.9505  155.6676

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
 U3G  O49  P47  deloc   1.498  0.020  1.498
 U3G  O48  P47  deloc   1.495  0.020  1.495
 U3G  P47  O46  single  1.641  0.020  1.641
 U3G  P47  O50  single  1.648  0.020  1.648
 U3G  C51  O50  single  1.415  0.020  1.415
 U3G  C51  C52  single  1.517  0.020  1.517
 U3G  N53  C52  single  1.454  0.020  1.454
 U3G  O46  C45  single  1.409  0.020  1.409
 U3G  C45  C21  single  1.519  0.020  1.519
 U3G  C21  O20  single  1.429  0.020  1.429
 U3G  C21  C22  single  1.513  0.020  1.513
 U3G  O20  C18  single  1.334  0.020  1.334
 U3G  C22  O23  single  1.424  0.020  1.424
 U3G  O23  C24  single  1.337  0.020  1.337
 U3G  C18  O19  double  1.204  0.020  1.204
 U3G  C18  C17  single  1.507  0.020  1.507
 U3G  O25  C24  double  1.204  0.020  1.204
 U3G  C24  C26  single  1.506  0.020  1.506
 U3G  C26  C27  single  1.535  0.020  1.535
 U3G  C17  C16  single  1.530  0.020  1.530
 U3G  C27  C28  single  1.532  0.020  1.532
 U3G  C16  C15  single  1.529  0.020  1.529
 U3G  C15  C14  single  1.523  0.020  1.523
 U3G  C28  C29  single  1.503  0.020  1.503
 U3G  C29  C30  double  1.333  0.020  1.333
 U3G  C14  C13  single  1.529  0.020  1.529
 U3G  C30  C31  single  1.501  0.020  1.501
 U3G  C13  C12  single  1.528  0.020  1.528
 U3G  C31  C32  single  1.501  0.020  1.501
 U3G  C12  C11  single  1.530  0.020  1.530
 U3G  C43  C42  single  1.527  0.020  1.527
 U3G  C43  C44  single  1.523  0.020  1.523
 U3G  C42  C41  single  1.526  0.020  1.526
 U3G  C32  C33  double  1.331  0.020  1.331
 U3G  C11  C10  single  1.498  0.020  1.498
 U3G  C40  C41  single  1.534  0.020  1.534
 U3G  C40  C39  single  1.496  0.020  1.496
 U3G  C34  C33  single  1.507  0.020  1.507
 U3G  C34  C35  single  1.499  0.020  1.499
 U3G  C10  C09  double  1.333  0.020  1.333
 U3G  C37  C38  single  1.502  0.020  1.502
 U3G  C37  C36  single  1.505  0.020  1.505
 U3G  C39  C38  double  1.332  0.020  1.332
 U3G  C35  C36  double  1.331  0.020  1.331
 U3G  C09  C08  single  1.497  0.020  1.497
 U3G  C08  C07  single  1.528  0.020  1.528
 U3G  C07  C06  single  1.523  0.020  1.523
 U3G  C06  C05  single  1.522  0.020  1.522
 U3G  C05  C04  single  1.523  0.020  1.523
 U3G  C04  C03  single  1.522  0.020  1.522
 U3G  C03  C02  single  1.524  0.020  1.524
 U3G  C02  C01  single  1.522  0.020  1.522
 U3G  C10  H1   single  0.930  0.020  1.080
 U3G  C11  H2   single  0.970  0.020  1.090
 U3G  C11  H3   single  0.970  0.020  1.090
 U3G  C12  H4   single  0.970  0.020  1.090
 U3G  C12  H5   single  0.970  0.020  1.090
 U3G  C13  H6   single  0.970  0.020  1.090
 U3G  C13  H7   single  0.970  0.020  1.090
 U3G  C14  H8   single  0.970  0.020  1.090
 U3G  C14  H9   single  0.970  0.020  1.090
 U3G  C15  H10  single  0.970  0.020  1.090
 U3G  C15  H11  single  0.970  0.020  1.090
 U3G  C16  H12  single  0.970  0.020  1.090
 U3G  C16  H13  single  0.970  0.020  1.090
 U3G  C01  H14  single  0.970  0.020  1.090
 U3G  C01  H15  single  0.970  0.020  1.090
 U3G  C01  H16  single  0.970  0.020  1.090
 U3G  C02  H17  single  0.970  0.020  1.090
 U3G  C02  H18  single  0.970  0.020  1.090
 U3G  C03  H19  single  0.970  0.020  1.090
 U3G  C03  H20  single  0.970  0.020  1.090
 U3G  C04  H21  single  0.970  0.020  1.090
 U3G  C04  H22  single  0.970  0.020  1.090
 U3G  C05  H23  single  0.970  0.020  1.090
 U3G  C05  H24  single  0.970  0.020  1.090
 U3G  C06  H25  single  0.970  0.020  1.090
 U3G  C06  H26  single  0.970  0.020  1.090
 U3G  C07  H27  single  0.970  0.020  1.090
 U3G  C07  H28  single  0.970  0.020  1.090
 U3G  C08  H29  single  0.970  0.020  1.090
 U3G  C08  H30  single  0.970  0.020  1.090
 U3G  C09  H31  single  0.930  0.020  1.080
 U3G  C17  H32  single  0.970  0.020  1.090
 U3G  C17  H33  single  0.970  0.020  1.090
 U3G  C21  H34  single  0.970  0.020  1.090
 U3G  C22  H35  single  0.970  0.020  1.090
 U3G  C22  H36  single  0.970  0.020  1.090
 U3G  C26  H37  single  0.970  0.020  1.090
 U3G  C26  H38  single  0.970  0.020  1.090
 U3G  C27  H39  single  0.970  0.020  1.090
 U3G  C27  H40  single  0.970  0.020  1.090
 U3G  C28  H41  single  0.970  0.020  1.090
 U3G  C28  H42  single  0.970  0.020  1.090
 U3G  C29  H43  single  0.930  0.020  1.080
 U3G  C30  H44  single  0.930  0.020  1.080
 U3G  C31  H45  single  0.970  0.020  1.090
 U3G  C31  H46  single  0.970  0.020  1.090
 U3G  C32  H47  single  0.930  0.020  1.080
 U3G  C33  H48  single  0.930  0.020  1.080
 U3G  C34  H49  single  0.970  0.020  1.090
 U3G  C34  H50  single  0.970  0.020  1.090
 U3G  C35  H51  single  0.930  0.020  1.080
 U3G  C36  H52  single  0.930  0.020  1.080
 U3G  C37  H53  single  0.970  0.020  1.090
 U3G  C37  H54  single  0.970  0.020  1.090
 U3G  C38  H55  single  0.930  0.020  1.080
 U3G  C39  H56  single  0.930  0.020  1.080
 U3G  C40  H57  single  0.970  0.020  1.090
 U3G  C40  H58  single  0.970  0.020  1.090
 U3G  C41  H59  single  0.970  0.020  1.090
 U3G  C41  H60  single  0.970  0.020  1.090
 U3G  C42  H61  single  0.970  0.020  1.090
 U3G  C42  H62  single  0.970  0.020  1.090
 U3G  C43  H63  single  0.970  0.020  1.090
 U3G  C43  H64  single  0.970  0.020  1.090
 U3G  C44  H65  single  0.970  0.020  1.090
 U3G  C44  H66  single  0.970  0.020  1.090
 U3G  C44  H67  single  0.970  0.020  1.090
 U3G  C45  H68  single  0.970  0.020  1.090
 U3G  C45  H69  single  0.970  0.020  1.090
 U3G  C51  H70  single  0.970  0.020  1.090
 U3G  C51  H71  single  0.970  0.020  1.090
 U3G  C52  H72  single  0.970  0.020  1.090
 U3G  C52  H73  single  0.970  0.020  1.090
 U3G  N53  H74  single  0.890  0.020  1.040
 U3G  N53  H75  single  0.890  0.020  1.040

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
 U3G  H1   C10  C09  117.30  3.000
 U3G  H1   C10  C11  114.84  3.000
 U3G  C09  C10  C11  127.83  3.000
 U3G  H3   C11  H2   105.68  3.000
 U3G  H3   C11  C12  108.98  3.000
 U3G  H2   C11  C12  109.17  3.000
 U3G  H3   C11  C10  108.11  3.000
 U3G  H2   C11  C10  111.24  3.000
 U3G  C12  C11  C10  113.35  3.000
 U3G  H5   C12  H4   106.17  3.000
 U3G  H5   C12  C13  109.73  3.000
 U3G  H4   C12  C13  109.64  3.000
 U3G  H5   C12  C11  108.98  3.000
 U3G  H4   C12  C11  109.65  3.000
 U3G  C13  C12  C11  112.47  3.000
 U3G  H7   C13  H6   105.72  3.000
 U3G  H7   C13  C14  109.59  3.000
 U3G  H6   C13  C14  109.27  3.000
 U3G  H7   C13  C12  108.52  3.000
 U3G  H6   C13  C12  109.85  3.000
 U3G  C14  C13  C12  113.58  3.000
 U3G  H9   C14  H8   105.89  3.000
 U3G  H9   C14  C15  110.83  3.000
 U3G  H8   C14  C15  107.92  3.000
 U3G  H9   C14  C13  109.34  3.000
 U3G  H8   C14  C13  109.79  3.000
 U3G  C15  C14  C13  112.83  3.000
 U3G  H11  C15  H10  105.30  3.000
 U3G  H11  C15  C16  108.75  3.000
 U3G  H10  C15  C16  110.55  3.000
 U3G  H11  C15  C14  107.50  3.000
 U3G  H10  C15  C14  110.26  3.000
 U3G  C16  C15  C14  114.05  3.000
 U3G  H13  C16  H12  105.52  3.000
 U3G  H13  C16  C17  108.17  3.000
 U3G  H12  C16  C17  109.28  3.000
 U3G  H13  C16  C15  109.23  3.000
 U3G  H12  C16  C15  110.09  3.000
 U3G  C17  C16  C15  114.17  3.000
 U3G  H16  C01  H15  107.53  3.000
 U3G  H16  C01  H14  107.60  3.000
 U3G  H15  C01  H14  107.57  3.000
 U3G  H16  C01  C02  111.14  3.000
 U3G  H15  C01  C02  111.19  3.000
 U3G  H14  C01  C02  111.61  3.000
 U3G  H18  C02  H17  106.04  3.000
 U3G  H18  C02  C03  109.32  3.000
 U3G  H17  C02  C03  109.23  3.000
 U3G  H18  C02  C01  109.65  3.000
 U3G  H17  C02  C01  109.54  3.000
 U3G  C03  C02  C01  112.83  3.000
 U3G  H20  C03  H19  105.91  3.000
 U3G  H20  C03  C04  109.16  3.000
 U3G  H19  C03  C04  109.35  3.000
 U3G  H20  C03  C02  109.18  3.000
 U3G  H19  C03  C02  109.27  3.000
 U3G  C04  C03  C02  113.68  3.000
 U3G  H22  C04  H21  106.14  3.000
 U3G  H22  C04  C05  109.72  3.000
 U3G  H21  C04  C05  109.03  3.000
 U3G  H22  C04  C03  109.67  3.000
 U3G  H21  C04  C03  109.30  3.000
 U3G  C05  C04  C03  112.76  3.000
 U3G  H24  C05  H23  105.90  3.000
 U3G  H24  C05  C06  108.85  3.000
 U3G  H23  C05  C06  109.59  3.000
 U3G  H24  C05  C04  108.71  3.000
 U3G  H23  C05  C04  109.52  3.000
 U3G  C06  C05  C04  113.96  3.000
 U3G  H26  C06  H25  106.28  3.000
 U3G  H26  C06  C07  110.38  3.000
 U3G  H25  C06  C07  108.92  3.000
 U3G  H26  C06  C05  110.03  3.000
 U3G  H25  C06  C05  108.70  3.000
 U3G  C07  C06  C05  112.33  3.000
 U3G  H28  C07  H27  106.15  3.000
 U3G  H28  C07  C08  108.58  3.000
 U3G  H27  C07  C08  109.72  3.000
 U3G  H28  C07  C06  108.46  3.000
 U3G  H27  C07  C06  110.05  3.000
 U3G  C08  C07  C06  113.60  3.000
 U3G  H30  C08  H29  106.02  3.000
 U3G  H30  C08  C09  109.43  3.000
 U3G  H29  C08  C09  110.89  3.000
 U3G  H30  C08  C07  109.22  3.000
 U3G  H29  C08  C07  109.34  3.000
 U3G  C09  C08  C07  111.76  3.000
 U3G  H31  C09  C08  114.96  3.000
 U3G  H31  C09  C10  117.31  3.000
 U3G  C08  C09  C10  127.73  3.000
 U3G  H33  C17  H32  107.06  3.000
 U3G  H33  C17  C18  108.00  3.000
 U3G  H32  C17  C18  107.55  3.000
 U3G  H33  C17  C16  110.89  3.000
 U3G  H32  C17  C16  109.37  3.000
 U3G  C18  C17  C16  113.71  3.000
 U3G  O20  C18  O19  123.93  3.000
 U3G  O19  C18  C17  124.85  3.000
 U3G  O20  C18  C17  111.22  3.000
 U3G  H34  C21  O20  110.43  3.000
 U3G  H34  C21  C45  109.28  3.000
 U3G  O20  C21  C45  108.57  3.000
 U3G  H34  C21  C22  106.57  3.000
 U3G  O20  C21  C22  108.46  3.000
 U3G  C45  C21  C22  113.52  3.000
 U3G  H36  C22  H35  107.69  3.000
 U3G  H36  C22  O23  108.93  3.000
 U3G  H35  C22  O23  112.78  3.000
 U3G  H36  C22  C21  109.04  3.000
 U3G  H35  C22  C21  108.94  3.000
 U3G  O23  C22  C21  109.40  3.000
 U3G  O25  C24  O23  117.27  3.000
 U3G  O25  C24  C26  123.35  3.000
 U3G  O23  C24  C26  119.30  3.000
 U3G  H38  C26  H37  106.61  3.000
 U3G  H38  C26  C27  109.97  3.000
 U3G  H37  C26  C27  109.85  3.000
 U3G  H38  C26  C24  107.65  3.000
 U3G  H37  C26  C24  111.41  3.000
 U3G  C27  C26  C24  111.21  3.000
 U3G  H40  C27  H39  105.86  3.000
 U3G  H40  C27  C28  109.25  3.000
 U3G  H39  C27  C28  109.25  3.000
 U3G  H40  C27  C26  107.98  3.000
 U3G  H39  C27  C26  110.14  3.000
 U3G  C28  C27  C26  114.03  3.000
 U3G  H42  C28  H41  105.62  3.000
 U3G  H42  C28  C29  109.76  3.000
 U3G  H41  C28  C29  109.99  3.000
 U3G  H42  C28  C27  108.07  3.000
 U3G  H41  C28  C27  110.28  3.000
 U3G  C29  C28  C27  112.85  3.000
 U3G  H43  C29  C30  118.00  3.000
 U3G  H43  C29  C28  117.23  3.000
 U3G  C30  C29  C28  124.75  3.000
 U3G  H44  C30  C31  115.85  3.000
 U3G  H44  C30  C29  118.37  3.000
 U3G  C31  C30  C29  125.75  3.000
 U3G  H46  C31  H45  105.01  3.000
 U3G  H46  C31  C32  109.98  3.000
 U3G  H45  C31  C32  108.75  3.000
 U3G  H46  C31  C30  108.88  3.000
 U3G  H45  C31  C30  110.27  3.000
 U3G  C32  C31  C30  113.60  3.000
 U3G  H47  C32  C33  118.19  3.000
 U3G  H47  C32  C31  116.34  3.000
 U3G  C33  C32  C31  125.43  3.000
 U3G  H48  C33  C34  116.43  3.000
 U3G  H48  C33  C32  117.96  3.000
 U3G  C34  C33  C32  125.59  3.000
 U3G  H50  C34  H49  105.46  3.000
 U3G  H50  C34  C35  109.36  3.000
 U3G  H49  C34  C35  110.72  3.000
 U3G  H50  C34  C33  109.41  3.000
 U3G  H49  C34  C33  109.44  3.000
 U3G  C35  C34  C33  112.22  3.000
 U3G  H51  C35  C36  117.65  3.000
 U3G  H51  C35  C34  115.39  3.000
 U3G  C36  C35  C34  126.95  3.000
 U3G  H52  C36  C37  115.29  3.000
 U3G  H52  C36  C35  117.90  3.000
 U3G  C37  C36  C35  126.77  3.000
 U3G  H54  C37  H53  106.58  3.000
 U3G  H54  C37  C38  109.02  3.000
 U3G  H53  C37  C38  111.08  3.000
 U3G  H54  C37  C36  110.68  3.000
 U3G  H53  C37  C36  109.04  3.000
 U3G  C38  C37  C36  110.37  3.000
 U3G  H55  C38  C39  117.60  3.000
 U3G  H55  C38  C37  114.53  3.000
 U3G  C39  C38  C37  127.83  3.000
 U3G  H56  C39  C40  115.67  3.000
 U3G  H56  C39  C38  116.69  3.000
 U3G  C40  C39  C38  127.62  3.000
 U3G  H58  C40  H57  106.42  3.000
 U3G  H58  C40  C41  108.32  3.000
 U3G  H57  C40  C41  108.90  3.000
 U3G  H58  C40  C39  108.88  3.000
 U3G  H57  C40  C39  110.98  3.000
 U3G  C41  C40  C39  113.09  3.000
 U3G  H60  C41  H59  106.24  3.000
 U3G  H60  C41  C42  109.01  3.000
 U3G  H59  C41  C42  110.41  3.000
 U3G  H60  C41  C40  108.15  3.000
 U3G  H59  C41  C40  108.89  3.000
 U3G  C42  C41  C40  113.83  3.000
 U3G  H62  C42  H61  106.10  3.000
 U3G  H62  C42  C43  109.18  3.000
 U3G  H61  C42  C43  108.76  3.000
 U3G  H62  C42  C41  109.97  3.000
 U3G  H61  C42  C41  108.72  3.000
 U3G  C43  C42  C41  113.82  3.000
 U3G  H64  C43  H63  106.04  3.000
 U3G  H64  C43  C44  109.60  3.000
 U3G  H63  C43  C44  108.94  3.000
 U3G  H64  C43  C42  109.01  3.000
 U3G  H63  C43  C42  108.91  3.000
 U3G  C44  C43  C42  114.02  3.000
 U3G  H67  C44  H66  107.30  3.000
 U3G  H67  C44  H65  107.53  3.000
 U3G  H66  C44  H65  107.41  3.000
 U3G  H67  C44  C43  111.03  3.000
 U3G  H66  C44  C43  112.08  3.000
 U3G  H65  C44  C43  111.26  3.000
 U3G  H69  C45  H68  107.26  3.000
 U3G  H69  C45  O46  112.35  3.000
 U3G  H68  C45  O46  110.34  3.000
 U3G  H69  C45  C21  110.00  3.000
 U3G  H68  C45  C21  108.34  3.000
 U3G  O46  C45  C21  108.49  3.000
 U3G  H71  C51  H70  107.10  3.000
 U3G  H71  C51  O50  111.92  3.000
 U3G  H70  C51  O50  110.51  3.000
 U3G  H71  C51  C52  108.78  3.000
 U3G  H70  C51  C52  109.90  3.000
 U3G  O50  C51  C52  108.60  3.000
 U3G  H73  C52  H72  106.68  3.000
 U3G  H73  C52  N53  114.03  3.000
 U3G  H72  C52  N53  108.49  3.000
 U3G  H73  C52  C51  109.04  3.000
 U3G  H72  C52  C51  108.84  3.000
 U3G  N53  C52  C51  109.62  3.000
 U3G  H75  N53  H74  105.72  3.000
 U3G  H75  N53  C52  109.61  3.000
 U3G  H74  N53  C52  109.61  3.000
 U3G  C21  O20  C18  120.36  3.000
 U3G  C24  O23  C22  124.44  3.000
 U3G  P47  O46  C45  120.68  3.000
 U3G  P47  O50  C51  118.21  3.000
 U3G  O50  P47  O49  109.12  3.000
 U3G  O50  P47  O48  109.73  3.000
 U3G  O49  P47  O48  121.54  3.000
 U3G  O50  P47  O46   97.04  3.000
 U3G  O48  P47  O46  105.79  3.000
 U3G  O49  P47  O46  110.83  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
 U3G  Var_01  C08  C09  C10  C11    -2.22   0.0  2
 U3G  Var_02  C31  C30  C29  C28     0.27   0.0  2
 U3G  Var_03  C34  C33  C32  C31     0.97   0.0  2
 U3G  Var_04  C37  C36  C35  C34    -0.06   0.0  2
 U3G  Var_05  C40  C39  C38  C37     0.31   0.0  2
 U3G  Var_06  C13  C12  C11  C10   174.09  30.0  2
 U3G  Var_07  C07  C08  C09  C10  -125.51  30.0  3
 U3G  Var_08  C14  C13  C12  C11   -74.71  30.0  2
 U3G  Var_09  C15  C14  C13  C12   159.13  30.0  1
 U3G  Var_10  C09  C10  C11  C12   137.32  30.0  3
 U3G  Var_11  C16  C15  C14  C13  -179.02  30.0  2
 U3G  Var_12  C17  C16  C15  C14   -83.23  30.0  2
 U3G  Var_13  C18  C17  C16  C15   -67.87  30.0  2
 U3G  Var_14  O20  C18  C17  C16   -56.85  30.0  1
 U3G  Var_15  C04  C03  C02  C01  -179.50  30.0  2
 U3G  Var_16  C05  C04  C03  C02   178.27  30.0  1
 U3G  Var_17  C06  C05  C04  C03  -178.12  30.0  2
 U3G  Var_18  C07  C06  C05  C04   173.37  30.0  1
 U3G  Var_19  C08  C07  C06  C05  -170.66  30.0  2
 U3G  Var_20  C09  C08  C07  C06   172.16  30.0  1
 U3G  Var_21  O25  C24  O23  C22   171.88  30.0  3
 U3G  Var_22  C28  C27  C26  C24   -68.77  30.0  3
 U3G  Var_23  C29  C28  C27  C26   -70.26  30.0  3
 U3G  Var_24  O23  C24  C26  C27   -76.39  30.0  3
 U3G  Var_25  C30  C29  C28  C27   -75.23  30.0  3
 U3G  Var_26  C32  C31  C30  C29  -138.05  30.0  3
 U3G  Var_27  C33  C32  C31  C30  -146.70  30.0  3
 U3G  Var_28  C35  C34  C33  C32   162.75  30.0  2
 U3G  Var_29  C36  C35  C34  C33   132.01  30.0  3
 U3G  Var_30  C38  C37  C36  C35   -94.05  30.0  1
 U3G  Var_31  C39  C38  C37  C36  -105.08  30.0  3
 U3G  Var_32  C41  C40  C39  C38   109.25  30.0  1
 U3G  Var_33  C42  C41  C40  C39    59.51  30.0  3
 U3G  Var_34  C43  C42  C41  C40   167.37  30.0  2
 U3G  Var_35  C44  C43  C42  C41    66.16  30.0  1
 U3G  Var_36  O49  P47  O46  C45    42.71  30.0  2
 U3G  Var_37  O50  C51  C52  N53   178.39  30.0  1
 U3G  Var_38  H14  C01  C02  C03   179.90  30.0  3
 U3G  Var_39  H35  C22  O23  C24    25.56  30.0  3
 U3G  Var_40  H65  C44  C43  C42   179.92  30.0  3
 U3G  Var_41  H74  N53  C52  C51   171.49  30.0  3
 U3G  Var_42  H68  C45  O46  P47   -99.72  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
 U3G  chir_01  C21  C45  O20  C22  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
 U3G  plan-1  C17  0.020
 U3G  plan-1  C18  0.020
 U3G  plan-1  O19  0.020
 U3G  plan-1  O20  0.020
 U3G  plan-2  C24  0.020
 U3G  plan-2  C26  0.020
 U3G  plan-2  O23  0.020
 U3G  plan-2  O25  0.020
 U3G  plan-3  C28  0.020
 U3G  plan-3  C29  0.020
 U3G  plan-3  C30  0.020
 U3G  plan-3  C31  0.020
 U3G  plan-3  H43  0.020
 U3G  plan-3  H44  0.020
 U3G  plan-4  C31  0.020
 U3G  plan-4  C32  0.020
 U3G  plan-4  C33  0.020
 U3G  plan-4  C34  0.020
 U3G  plan-4  H47  0.020
 U3G  plan-4  H48  0.020
 U3G  plan-5  C10  0.020
 U3G  plan-5  C11  0.020
 U3G  plan-5  C08  0.020
 U3G  plan-5  C09  0.020
 U3G  plan-5  H1   0.020
 U3G  plan-5  H31  0.020
 U3G  plan-6  C37  0.020
 U3G  plan-6  C38  0.020
 U3G  plan-6  C39  0.020
 U3G  plan-6  C40  0.020
 U3G  plan-6  H55  0.020
 U3G  plan-6  H56  0.020
 U3G  plan-7  C34  0.020
 U3G  plan-7  C35  0.020
 U3G  plan-7  C36  0.020
 U3G  plan-7  C37  0.020
 U3G  plan-7  H51  0.020
 U3G  plan-7  H52  0.020

