# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Oct 12 01:09:08 2022
#   Inital geometry file: a 356 line input string
#   Ligand name: [(2~{E},6~{E},10~{E},14~{E},18~{Z},22~{E},26~{Z},30~{E},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC/C(C)=C/CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO[P](O)(O)=O
#
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
 5TR  5TR  "[(2~{E},6~{E},10~{E},14~{E},18~{Z},22~{E},26~{Z},30~{E},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenyl] dihydrogen phosphate"  ligand  151  60  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5TR
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
 5TR  P01  P  P     0   1.401  41.0510  20.0648  51.4271
 5TR  O02  O  O2    0  -0.607  40.3763  20.1050  49.9912
 5TR  O03  O  OH1   0  -0.709  41.1464  21.5744  51.9559
 5TR  O04  O  O     0  -0.694  40.3567  19.1208  52.3210
 5TR  O05  O  OH1   0  -0.672  42.5755  19.7629  51.0635
 5TR  C06  C  CH2   0  -0.482  31.7979  15.3907  41.8960
 5TR  C07  C  CH2   0  -0.491  27.1510  14.1060  42.9149
 5TR  C08  C  CH2   0  -0.518  32.4512  18.1454  38.6659
 5TR  C09  C  CH2   0  -0.543  29.3962  10.4007  41.6696
 5TR  C10  C  CH2   0  -0.489  30.6731  15.8639  42.8226
 5TR  C11  C  CH2   0  -0.472  27.5345  12.6392  42.7248
 5TR  C12  C  CH2   0  -0.463  32.8250  16.7934  39.2930
 5TR  C13  C  CH2   0  -0.482  30.7591  11.0145  42.0224
 5TR  C14  C  C     0   0.095  28.2197  15.1651  42.7768
 5TR  C15  C  C     0   0.007  32.9566  16.3428  41.8100
 5TR  C16  C  CH2   0  -0.461  33.3772  11.9072  39.2228
 5TR  C17  C  CH2   0  -0.525  30.2762  20.2428  42.1923
 5TR  C18  C  C     0   0.127  28.5341  11.2864  40.8072
 5TR  C19  C  CH2   0  -0.498  30.5401  20.8003  40.7935
 5TR  C20  C  C     0   0.098  31.3342  18.8536  39.3806
 5TR  C21  C  CH2   0  -0.533  32.7351  13.1642  38.6288
 5TR  C22  C  C     0   0.104  32.6476  11.1631  40.3149
 5TR  C23  C  C1    0  -0.267  29.5267  14.8970  42.8453
 5TR  C24  C  C1    0  -0.245  33.3698  16.9295  40.6811
 5TR  C25  C  C1    0  -0.261  27.7658  12.2677  41.2868
 5TR  C26  C  C     0   0.114  31.4154  20.2623  43.1769
 5TR  C27  C  C1    0  -0.259  31.5512  20.0092  40.0127
 5TR  C28  C  C1    0  -0.269  31.5030  11.5871  40.8552
 5TR  C29  C  CH2   0  -0.501  33.7709  21.0044  43.8160
 5TR  C30  C  CH2   0  -0.516  29.7228  12.9878  36.1312
 5TR  C31  C  CH2   0  -0.523  35.0207  20.6678  43.0078
 5TR  C32  C  C     0   0.082  30.4953  13.3314  37.3751
 5TR  C33  C  C1    0  -0.182  31.7500  12.8939  37.5301
 5TR  C34  C  C1    0  -0.232  32.5507  20.9278  42.9506
 5TR  C35  C  CH2   0  -0.454  29.1513  14.2183  35.4102
 5TR  C36  C  C     0   0.141  36.3288  20.6381  43.7499
 5TR  C37  C  CH3   0  -0.706  27.6470  16.5470  42.6305
 5TR  C38  C  CH3   0  -0.724  33.6709  16.5946  43.1075
 5TR  C39  C  CH3   0  -0.721  28.5827  10.9817  39.3383
 5TR  C40  C  CH3   0  -0.706  30.0045  18.1640  39.3426
 5TR  C41  C  CH3   0  -0.733  33.3848   9.9324  40.7603
 5TR  C42  C  C1    0  -0.260  30.1798  15.2711  35.1359
 5TR  C43  C  CH3   0  -0.729  31.1132  19.4944  44.4325
 5TR  C44  C  C     0   0.043  30.7386  15.6105  33.9708
 5TR  C45  C  CH2   0  -0.503  37.6159  20.7774  45.9477
 5TR  C46  C  C1    0  -0.269  36.4047  20.8322  45.0688
 5TR  C47  C  CH2   0  -0.465  31.7210  16.7520  33.9221
 5TR  C48  C  CH3   0  -0.698  29.7505  14.1888  38.3544
 5TR  C49  C  CH2   0  -0.459  37.8923  22.1230  46.6106
 5TR  C50  C  CH3   0  -0.739  37.5008  20.3376  42.8593
 5TR  C51  C  CH2   0  -0.531  31.1213  18.0306  33.3129
 5TR  C52  C  C     0   0.054  38.9877  22.1564  47.6409
 5TR  C53  C  CH3   0  -0.719  30.4487  14.9472  32.6558
 5TR  C54  C  C1    0  -0.229  32.1096  19.1560  33.2766
 5TR  C55  C  CH3   0  -0.693  39.1689  23.5098  48.2640
 5TR  C56  C  C1    0  -0.317  39.7087  21.0724  47.9366
 5TR  C57  C  C     0   0.094  32.2285  20.1539  34.1562
 5TR  C58  C  CH2   0  -0.205  40.8179  20.9735  48.9240
 5TR  C59  C  CH3   0  -0.678  33.2876  21.2060  33.9972
 5TR  C60  C  CH3   0  -0.684  31.3550  20.3292  35.3627
 5TR  H1   H  HOH1  0   0.493  40.3577  21.8776  52.4264
 5TR  H2   H  HOH1  0   0.502  43.1663  19.6591  51.8220
 5TR  H3   H  HCH2  0   0.211  31.3737  15.2096  40.9116
 5TR  H4   H  HCH2  0   0.284  32.1600  14.4194  42.2545
 5TR  H5   H  HCH2  0   0.216  26.3414  14.3385  42.2134
 5TR  H6   H  HCH2  0   0.237  26.7003  14.2311  43.9062
 5TR  H7   H  HCH2  0   0.240  33.3389  18.7831  38.6411
 5TR  H8   H  HCH2  0   0.231  32.1633  17.9683  37.6231
 5TR  H9   H  HCH2  0   0.265  29.5655   9.4549  41.1478
 5TR  H10  H  HCH2  0   0.276  28.8855  10.1477  42.6020
 5TR  H11  H  HCH2  0   0.266  31.0658  15.9666  43.8404
 5TR  H12  H  HCH2  0   0.220  30.3547  16.8626  42.5187
 5TR  H13  H  HCH2  0   0.238  26.6962  12.0414  43.1012
 5TR  H14  H  HCH2  0   0.193  28.3824  12.3718  43.3588
 5TR  H15  H  HCH2  0   0.261  33.5908  16.3354  38.6577
 5TR  H16  H  HCH2  0   0.185  31.9683  16.1217  39.2552
 5TR  H17  H  HCH2  0   0.257  31.3473  10.2636  42.5518
 5TR  H18  H  HCH2  0   0.228  30.5941  11.8248  42.7400
 5TR  H19  H  HCH2  0   0.271  33.6011  11.2061  38.4100
 5TR  H20  H  HCH2  0   0.249  34.3590  12.1751  39.6306
 5TR  H21  H  HCH2  0   0.240  29.4249  20.7707  42.6384
 5TR  H22  H  HCH2  0   0.245  29.9383  19.2038  42.0875
 5TR  H23  H  HCH2  0   0.257  30.8624  21.8427  40.8591
 5TR  H24  H  HCH2  0   0.250  29.5826  20.8214  40.2664
 5TR  H25  H  HCH2  0   0.241  33.5453  13.7591  38.1943
 5TR  H26  H  HCH2  0   0.192  32.3191  13.7891  39.4171
 5TR  H27  H  H     0   0.197  29.8307  13.8596  42.9600
 5TR  H28  H  H     0   0.239  34.2271  17.5972  40.7576
 5TR  H29  H  H     0   0.234  27.1820  12.8418  40.5694
 5TR  H30  H  H     0   0.217  32.5618  20.4067  39.9877
 5TR  H31  H  H     0   0.202  31.0452  12.4798  40.4415
 5TR  H32  H  HCH2  0   0.238  33.8734  22.0155  44.2257
 5TR  H33  H  HCH2  0   0.244  33.6941  20.3341  44.6727
 5TR  H34  H  HCH2  0   0.262  28.8839  12.3318  36.3932
 5TR  H35  H  HCH2  0   0.226  30.3593  12.4286  35.4416
 5TR  H36  H  HCH2  0   0.240  34.8842  19.6882  42.5370
 5TR  H37  H  HCH2  0   0.252  35.1048  21.3685  42.1684
 5TR  H38  H  H     0   0.193  32.1548  12.2798  36.7272
 5TR  H39  H  H     0   0.212  32.6406  21.4796  42.0182
 5TR  H40  H  HCH2  0   0.182  28.3615  14.6561  36.0291
 5TR  H41  H  HCH2  0   0.260  28.6596  13.8839  34.4960
 5TR  H42  H  HCH3  0   0.247  27.0533  16.6187  41.7155
 5TR  H43  H  HCH3  0   0.210  26.9650  16.7675  43.4559
 5TR  H44  H  HCH3  0   0.257  28.3952  17.3356  42.6035
 5TR  H45  H  HCH3  0   0.260  33.9546  15.6529  43.5867
 5TR  H46  H  HCH3  0   0.234  34.5750  17.1825  42.9632
 5TR  H47  H  HCH3  0   0.231  33.0413  17.1285  43.8235
 5TR  H48  H  HCH3  0   0.234  27.9642  11.6634  38.7537
 5TR  H49  H  HCH3  0   0.229  29.6056  11.0404  38.9558
 5TR  H50  H  HCH3  0   0.212  28.2353   9.9597  39.1472
 5TR  H51  H  HCH3  0   0.250  29.1852  18.7995  39.6780
 5TR  H52  H  HCH3  0   0.211  29.7757  17.8242  38.3297
 5TR  H53  H  HCH3  0   0.252  29.9997  17.2714  39.9753
 5TR  H54  H  HCH3  0   0.219  32.8750   9.3745  41.5417
 5TR  H55  H  HCH3  0   0.255  33.5344   9.2538  39.9164
 5TR  H56  H  HCH3  0   0.195  34.3817  10.1882  41.1283
 5TR  H57  H  H     0   0.215  30.5091  15.8263  36.0128
 5TR  H58  H  HCH3  0   0.183  31.9099  19.5300  45.1710
 5TR  H59  H  HCH3  0   0.248  30.2071  19.8825  44.9057
 5TR  H60  H  HCH3  0   0.231  30.9135  18.4440  44.2063
 5TR  H61  H  HCH2  0   0.259  37.4366  20.0285  46.7266
 5TR  H62  H  HCH2  0   0.239  38.4982  20.4436  45.4020
 5TR  H63  H  H     0   0.204  35.4846  21.0475  45.6067
 5TR  H64  H  HCH2  0   0.283  32.6046  16.4626  33.3431
 5TR  H65  H  HCH2  0   0.248  32.0689  16.9841  34.9323
 5TR  H66  H  HCH3  0   0.259  30.1957  14.1927  39.3450
 5TR  H67  H  HCH3  0   0.195  29.6987  15.2276  38.0186
 5TR  H68  H  HCH3  0   0.221  28.7193  13.8501  38.4623
 5TR  H69  H  HCH2  0   0.253  38.1233  22.8665  45.8395
 5TR  H70  H  HCH2  0   0.203  36.9746  22.4879  47.0868
 5TR  H71  H  HCH3  0   0.256  38.4531  20.3067  43.3818
 5TR  H72  H  HCH3  0   0.251  37.3659  19.3757  42.3578
 5TR  H73  H  HCH3  0   0.216  37.5817  21.0877  42.0686
 5TR  H74  H  HCH2  0   0.196  30.2294  18.3011  33.8820
 5TR  H75  H  HCH2  0   0.234  30.7830  17.8245  32.2940
 5TR  H76  H  HCH3  0   0.233  29.7457  14.1210  32.7346
 5TR  H77  H  HCH3  0   0.245  30.0413  15.6566  31.9322
 5TR  H78  H  HCH3  0   0.269  31.3708  14.5567  32.2180
 5TR  H79  H  H     0   0.201  32.8188  19.1263  32.4526
 5TR  H80  H  HCH3  0   0.245  39.8979  23.5374  49.0701
 5TR  H81  H  HCH3  0   0.280  39.4804  24.2358  47.5096
 5TR  H82  H  HCH3  0   0.206  38.2187  23.8688  48.6648
 5TR  H83  H  H     0   0.255  39.4908  20.1427  47.4214
 5TR  H84  H  HCH2  0   0.230  41.6959  20.5198  48.4590
 5TR  H85  H  HCH2  0   0.218  41.1162  21.9444  49.3186
 5TR  H86  H  HCH3  0   0.192  33.9056  21.0371  33.1158
 5TR  H87  H  HCH3  0   0.194  32.8415  22.2004  33.9121
 5TR  H88  H  HCH3  0   0.259  33.9437  21.2357  34.8711
 5TR  H89  H  HCH3  0   0.196  30.5870  19.5646  35.4605
 5TR  H90  H  HCH3  0   0.233  31.9583  20.3079  36.2741
 5TR  H91  H  HCH3  0   0.259  30.8605  21.3041  35.3449

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
 5TR  C60  C57  single  1.500  0.020  1.500
 5TR  C57  C59  single  1.501  0.020  1.501
 5TR  C57  C54  double  1.336  0.020  1.336
 5TR  C51  C54  single  1.498  0.020  1.498
 5TR  C51  C47  single  1.538  0.020  1.538
 5TR  C53  C44  single  1.501  0.020  1.501
 5TR  C47  C44  single  1.507  0.020  1.507
 5TR  C44  C42  double  1.336  0.020  1.336
 5TR  C42  C35  single  1.497  0.020  1.497
 5TR  C35  C30  single  1.536  0.020  1.536
 5TR  C48  C32  single  1.500  0.020  1.500
 5TR  C32  C30  single  1.504  0.020  1.504
 5TR  C32  C33  double  1.338  0.020  1.338
 5TR  C21  C33  single  1.500  0.020  1.500
 5TR  C21  C16  single  1.531  0.020  1.531
 5TR  C16  C22  single  1.510  0.020  1.510
 5TR  C22  C41  single  1.502  0.020  1.502
 5TR  C22  C28  double  1.335  0.020  1.335
 5TR  C28  C13  single  1.498  0.020  1.498
 5TR  C38  C15  single  1.502  0.020  1.502
 5TR  C13  C09  single  1.536  0.020  1.536
 5TR  C39  C18  single  1.501  0.020  1.501
 5TR  C09  C18  single  1.507  0.020  1.507
 5TR  C15  C24  double  1.338  0.020  1.338
 5TR  C15  C06  single  1.502  0.020  1.502
 5TR  C24  C12  single  1.497  0.020  1.497
 5TR  C06  C10  single  1.532  0.020  1.532
 5TR  C18  C25  double  1.335  0.020  1.335
 5TR  C12  C08  single  1.536  0.020  1.536
 5TR  C25  C11  single  1.503  0.020  1.503
 5TR  C10  C23  single  1.500  0.020  1.500
 5TR  C08  C20  single  1.503  0.020  1.503
 5TR  C23  C14  double  1.336  0.020  1.336
 5TR  C11  C07  single  1.528  0.020  1.528
 5TR  C14  C07  single  1.511  0.020  1.511
 5TR  C14  C37  single  1.503  0.020  1.503
 5TR  C20  C27  double  1.335  0.020  1.335
 5TR  C20  C40  single  1.498  0.020  1.498
 5TR  C27  C19  single  1.503  0.020  1.503
 5TR  C43  C26  single  1.503  0.020  1.503
 5TR  C19  C17  single  1.529  0.020  1.529
 5TR  C26  C17  single  1.506  0.020  1.506
 5TR  C26  C34  double  1.335  0.020  1.335
 5TR  C29  C34  single  1.498  0.020  1.498
 5TR  C29  C31  single  1.526  0.020  1.526
 5TR  C31  C36  single  1.504  0.020  1.504
 5TR  C36  C46  double  1.335  0.020  1.335
 5TR  C36  C50  single  1.502  0.020  1.502
 5TR  C46  C45  single  1.498  0.020  1.498
 5TR  C45  C49  single  1.525  0.020  1.525
 5TR  C49  C52  single  1.504  0.020  1.504
 5TR  C52  C56  double  1.335  0.020  1.335
 5TR  C52  C55  single  1.501  0.020  1.501
 5TR  C56  C58  single  1.488  0.020  1.488
 5TR  C58  O02  single  1.445  0.020  1.445
 5TR  O02  P01  single  1.587  0.020  1.587
 5TR  O04  P01  double  1.474  0.020  1.474
 5TR  P01  O05  single  1.596  0.020  1.596
 5TR  P01  O03  single  1.602  0.020  1.602
 5TR  O03  H1   single  0.850  0.020  0.980
 5TR  O05  H2   single  0.850  0.020  0.980
 5TR  C06  H3   single  0.970  0.020  1.090
 5TR  C06  H4   single  0.970  0.020  1.090
 5TR  C07  H5   single  0.970  0.020  1.090
 5TR  C07  H6   single  0.970  0.020  1.090
 5TR  C08  H7   single  0.970  0.020  1.090
 5TR  C08  H8   single  0.970  0.020  1.090
 5TR  C09  H9   single  0.970  0.020  1.090
 5TR  C09  H10  single  0.970  0.020  1.090
 5TR  C10  H11  single  0.970  0.020  1.090
 5TR  C10  H12  single  0.970  0.020  1.090
 5TR  C11  H13  single  0.970  0.020  1.090
 5TR  C11  H14  single  0.970  0.020  1.090
 5TR  C12  H15  single  0.970  0.020  1.090
 5TR  C12  H16  single  0.970  0.020  1.090
 5TR  C13  H17  single  0.970  0.020  1.090
 5TR  C13  H18  single  0.970  0.020  1.090
 5TR  C16  H19  single  0.970  0.020  1.090
 5TR  C16  H20  single  0.970  0.020  1.090
 5TR  C17  H21  single  0.970  0.020  1.090
 5TR  C17  H22  single  0.970  0.020  1.090
 5TR  C19  H23  single  0.970  0.020  1.090
 5TR  C19  H24  single  0.970  0.020  1.090
 5TR  C21  H25  single  0.970  0.020  1.090
 5TR  C21  H26  single  0.970  0.020  1.090
 5TR  C23  H27  single  0.930  0.020  1.080
 5TR  C24  H28  single  0.930  0.020  1.080
 5TR  C25  H29  single  0.930  0.020  1.080
 5TR  C27  H30  single  0.930  0.020  1.080
 5TR  C28  H31  single  0.930  0.020  1.080
 5TR  C29  H32  single  0.970  0.020  1.090
 5TR  C29  H33  single  0.970  0.020  1.090
 5TR  C30  H34  single  0.970  0.020  1.090
 5TR  C30  H35  single  0.970  0.020  1.090
 5TR  C31  H36  single  0.970  0.020  1.090
 5TR  C31  H37  single  0.970  0.020  1.090
 5TR  C33  H38  single  0.930  0.020  1.080
 5TR  C34  H39  single  0.930  0.020  1.080
 5TR  C35  H40  single  0.970  0.020  1.090
 5TR  C35  H41  single  0.970  0.020  1.090
 5TR  C37  H42  single  0.970  0.020  1.090
 5TR  C37  H43  single  0.970  0.020  1.090
 5TR  C37  H44  single  0.970  0.020  1.090
 5TR  C38  H45  single  0.970  0.020  1.090
 5TR  C38  H46  single  0.970  0.020  1.090
 5TR  C38  H47  single  0.970  0.020  1.090
 5TR  C39  H48  single  0.970  0.020  1.090
 5TR  C39  H49  single  0.970  0.020  1.090
 5TR  C39  H50  single  0.970  0.020  1.090
 5TR  C40  H51  single  0.970  0.020  1.090
 5TR  C40  H52  single  0.970  0.020  1.090
 5TR  C40  H53  single  0.970  0.020  1.090
 5TR  C41  H54  single  0.970  0.020  1.090
 5TR  C41  H55  single  0.970  0.020  1.090
 5TR  C41  H56  single  0.970  0.020  1.090
 5TR  C42  H57  single  0.930  0.020  1.080
 5TR  C43  H58  single  0.970  0.020  1.090
 5TR  C43  H59  single  0.970  0.020  1.090
 5TR  C43  H60  single  0.970  0.020  1.090
 5TR  C45  H61  single  0.970  0.020  1.090
 5TR  C45  H62  single  0.970  0.020  1.090
 5TR  C46  H63  single  0.930  0.020  1.080
 5TR  C47  H64  single  0.970  0.020  1.090
 5TR  C47  H65  single  0.970  0.020  1.090
 5TR  C48  H66  single  0.970  0.020  1.090
 5TR  C48  H67  single  0.970  0.020  1.090
 5TR  C48  H68  single  0.970  0.020  1.090
 5TR  C49  H69  single  0.970  0.020  1.090
 5TR  C49  H70  single  0.970  0.020  1.090
 5TR  C50  H71  single  0.970  0.020  1.090
 5TR  C50  H72  single  0.970  0.020  1.090
 5TR  C50  H73  single  0.970  0.020  1.090
 5TR  C51  H74  single  0.970  0.020  1.090
 5TR  C51  H75  single  0.970  0.020  1.090
 5TR  C53  H76  single  0.970  0.020  1.090
 5TR  C53  H77  single  0.970  0.020  1.090
 5TR  C53  H78  single  0.970  0.020  1.090
 5TR  C54  H79  single  0.930  0.020  1.080
 5TR  C55  H80  single  0.970  0.020  1.090
 5TR  C55  H81  single  0.970  0.020  1.090
 5TR  C55  H82  single  0.970  0.020  1.090
 5TR  C56  H83  single  0.930  0.020  1.080
 5TR  C58  H84  single  0.970  0.020  1.090
 5TR  C58  H85  single  0.970  0.020  1.090
 5TR  C59  H86  single  0.970  0.020  1.090
 5TR  C59  H87  single  0.970  0.020  1.090
 5TR  C59  H88  single  0.970  0.020  1.090
 5TR  C60  H89  single  0.970  0.020  1.090
 5TR  C60  H90  single  0.970  0.020  1.090
 5TR  C60  H91  single  0.970  0.020  1.090

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
 5TR  O05  P01  O04  117.84  3.000
 5TR  O05  P01  O03  101.33  3.000
 5TR  O04  P01  O03  115.55  3.000
 5TR  O03  P01  O02  107.46  3.000
 5TR  O05  P01  O02  101.82  3.000
 5TR  O04  P01  O02  111.38  3.000
 5TR  C58  O02  P01  123.60  3.000
 5TR  H1   O03  P01  114.04  3.000
 5TR  H2   O05  P01  115.16  3.000
 5TR  H4   C06  H3   106.09  3.000
 5TR  H4   C06  C15  108.99  3.000
 5TR  H3   C06  C15  110.78  3.000
 5TR  H4   C06  C10  108.55  3.000
 5TR  H3   C06  C10  108.22  3.000
 5TR  C15  C06  C10  113.90  3.000
 5TR  H6   C07  H5   104.53  3.000
 5TR  H6   C07  C14  107.07  3.000
 5TR  H5   C07  C14  108.37  3.000
 5TR  H6   C07  C11  108.98  3.000
 5TR  H5   C07  C11  108.02  3.000
 5TR  C14  C07  C11  118.95  3.000
 5TR  H8   C08  H7   106.61  3.000
 5TR  H8   C08  C20  109.46  3.000
 5TR  H7   C08  C20  109.83  3.000
 5TR  H8   C08  C12  108.06  3.000
 5TR  H7   C08  C12  108.96  3.000
 5TR  C20  C08  C12  113.66  3.000
 5TR  H10  C09  H9   106.21  3.000
 5TR  H10  C09  C18  110.91  3.000
 5TR  H9   C09  C18  108.90  3.000
 5TR  H10  C09  C13  108.13  3.000
 5TR  H9   C09  C13  108.54  3.000
 5TR  C18  C09  C13  113.85  3.000
 5TR  H12  C10  H11  106.10  3.000
 5TR  H12  C10  C23  111.79  3.000
 5TR  H11  C10  C23  108.69  3.000
 5TR  H12  C10  C06  109.16  3.000
 5TR  H11  C10  C06  109.12  3.000
 5TR  C23  C10  C06  111.79  3.000
 5TR  H14  C11  H13  105.13  3.000
 5TR  H14  C11  C25  112.05  3.000
 5TR  H13  C11  C25  108.14  3.000
 5TR  H14  C11  C07  110.96  3.000
 5TR  H13  C11  C07  106.79  3.000
 5TR  C25  C11  C07  113.26  3.000
 5TR  H16  C12  H15  105.78  3.000
 5TR  H16  C12  C24  111.98  3.000
 5TR  H15  C12  C24  108.74  3.000
 5TR  H16  C12  C08  109.70  3.000
 5TR  H15  C12  C08  107.54  3.000
 5TR  C24  C12  C08  112.76  3.000
 5TR  H18  C13  H17  105.82  3.000
 5TR  H18  C13  C28  107.61  3.000
 5TR  H17  C13  C28  111.93  3.000
 5TR  H18  C13  C09  108.22  3.000
 5TR  H17  C13  C09  108.36  3.000
 5TR  C28  C13  C09  114.48  3.000
 5TR  C37  C14  C23  124.22  3.000
 5TR  C37  C14  C07  112.57  3.000
 5TR  C23  C14  C07  123.13  3.000
 5TR  C38  C15  C24  120.56  3.000
 5TR  C24  C15  C06  124.37  3.000
 5TR  C38  C15  C06  115.06  3.000
 5TR  H20  C16  H19  104.43  3.000
 5TR  H20  C16  C22  106.51  3.000
 5TR  H19  C16  C22  108.65  3.000
 5TR  H20  C16  C21  108.61  3.000
 5TR  H19  C16  C21  108.84  3.000
 5TR  C22  C16  C21  118.85  3.000
 5TR  H22  C17  H21  104.80  3.000
 5TR  H22  C17  C26  107.92  3.000
 5TR  H21  C17  C26  108.37  3.000
 5TR  H22  C17  C19  108.12  3.000
 5TR  H21  C17  C19  109.31  3.000
 5TR  C26  C17  C19  117.58  3.000
 5TR  C39  C18  C25  121.29  3.000
 5TR  C25  C18  C09  123.74  3.000
 5TR  C39  C18  C09  114.97  3.000
 5TR  H24  C19  H23  105.59  3.000
 5TR  H24  C19  C27  110.42  3.000
 5TR  H23  C19  C27  109.56  3.000
 5TR  H24  C19  C17  107.28  3.000
 5TR  H23  C19  C17  110.11  3.000
 5TR  C27  C19  C17  113.55  3.000
 5TR  C40  C20  C27  123.69  3.000
 5TR  C40  C20  C08  115.50  3.000
 5TR  C27  C20  C08  120.80  3.000
 5TR  H26  C21  H25  104.97  3.000
 5TR  H26  C21  C33  112.51  3.000
 5TR  H25  C21  C33  107.04  3.000
 5TR  H26  C21  C16  110.52  3.000
 5TR  H25  C21  C16  106.83  3.000
 5TR  C33  C21  C16  114.30  3.000
 5TR  C41  C22  C28  124.13  3.000
 5TR  C28  C22  C16  123.41  3.000
 5TR  C41  C22  C16  112.40  3.000
 5TR  H27  C23  C14  118.07  3.000
 5TR  H27  C23  C10  113.77  3.000
 5TR  C14  C23  C10  128.14  3.000
 5TR  H28  C24  C15  116.91  3.000
 5TR  H28  C24  C12  114.03  3.000
 5TR  C15  C24  C12  129.06  3.000
 5TR  H29  C25  C18  117.34  3.000
 5TR  H29  C25  C11  114.69  3.000
 5TR  C18  C25  C11  127.86  3.000
 5TR  C43  C26  C34  124.56  3.000
 5TR  C34  C26  C17  122.61  3.000
 5TR  C43  C26  C17  112.81  3.000
 5TR  H30  C27  C20  117.20  3.000
 5TR  H30  C27  C19  116.44  3.000
 5TR  C20  C27  C19  126.33  3.000
 5TR  H31  C28  C22  117.96  3.000
 5TR  H31  C28  C13  113.70  3.000
 5TR  C22  C28  C13  128.30  3.000
 5TR  H33  C29  H32  106.26  3.000
 5TR  H33  C29  C34  111.41  3.000
 5TR  H32  C29  C34  109.84  3.000
 5TR  H33  C29  C31  109.77  3.000
 5TR  H32  C29  C31  108.97  3.000
 5TR  C34  C29  C31  110.48  3.000
 5TR  H35  C30  H34  106.88  3.000
 5TR  H35  C30  C35  109.30  3.000
 5TR  H34  C30  C35  107.85  3.000
 5TR  H35  C30  C32  109.86  3.000
 5TR  H34  C30  C32  109.38  3.000
 5TR  C35  C30  C32  113.33  3.000
 5TR  H37  C31  H36  104.59  3.000
 5TR  H37  C31  C36  108.87  3.000
 5TR  H36  C31  C36  107.62  3.000
 5TR  H37  C31  C29  109.10  3.000
 5TR  H36  C31  C29  108.83  3.000
 5TR  C36  C31  C29  117.09  3.000
 5TR  C48  C32  C33  125.25  3.000
 5TR  C33  C32  C30  120.18  3.000
 5TR  C48  C32  C30  114.56  3.000
 5TR  H38  C33  C32  116.59  3.000
 5TR  H38  C33  C21  113.43  3.000
 5TR  C32  C33  C21  129.92  3.000
 5TR  H39  C34  C29  113.71  3.000
 5TR  H39  C34  C26  117.94  3.000
 5TR  C29  C34  C26  128.33  3.000
 5TR  H41  C35  H40  105.74  3.000
 5TR  H41  C35  C42  111.83  3.000
 5TR  H40  C35  C42  108.54  3.000
 5TR  H41  C35  C30  108.39  3.000
 5TR  H40  C35  C30  108.87  3.000
 5TR  C42  C35  C30  113.18  3.000
 5TR  C50  C36  C46  124.76  3.000
 5TR  C50  C36  C31  112.95  3.000
 5TR  C46  C36  C31  122.27  3.000
 5TR  H44  C37  H43  107.55  3.000
 5TR  H44  C37  H42  107.78  3.000
 5TR  H43  C37  H42  106.26  3.000
 5TR  H44  C37  C14  114.02  3.000
 5TR  H43  C37  C14  110.47  3.000
 5TR  H42  C37  C14  110.41  3.000
 5TR  H47  C38  H46  107.56  3.000
 5TR  H47  C38  H45  106.44  3.000
 5TR  H46  C38  H45  107.92  3.000
 5TR  H47  C38  C15  111.95  3.000
 5TR  H46  C38  C15  111.78  3.000
 5TR  H45  C38  C15  110.94  3.000
 5TR  H50  C39  H49  106.58  3.000
 5TR  H50  C39  H48  108.04  3.000
 5TR  H49  C39  H48  108.02  3.000
 5TR  H50  C39  C18  110.47  3.000
 5TR  H49  C39  C18  111.20  3.000
 5TR  H48  C39  C18  112.30  3.000
 5TR  H53  C40  H52  106.34  3.000
 5TR  H53  C40  H51  107.13  3.000
 5TR  H52  C40  H51  108.01  3.000
 5TR  H53  C40  C20  111.39  3.000
 5TR  H52  C40  C20  110.64  3.000
 5TR  H51  C40  C20  113.02  3.000
 5TR  H56  C41  H55  106.28  3.000
 5TR  H56  C41  H54  107.81  3.000
 5TR  H55  C41  H54  107.49  3.000
 5TR  H56  C41  C22  110.83  3.000
 5TR  H55  C41  C22  110.29  3.000
 5TR  H54  C41  C22  113.79  3.000
 5TR  H57  C42  C44  116.51  3.000
 5TR  H57  C42  C35  114.75  3.000
 5TR  C44  C42  C35  128.74  3.000
 5TR  H60  C43  H59  106.22  3.000
 5TR  H60  C43  H58  107.82  3.000
 5TR  H59  C43  H58  107.56  3.000
 5TR  H60  C43  C26  110.79  3.000
 5TR  H59  C43  C26  110.30  3.000
 5TR  H58  C43  C26  113.81  3.000
 5TR  C53  C44  C47  115.62  3.000
 5TR  C47  C44  C42  119.56  3.000
 5TR  C53  C44  C42  124.82  3.000
 5TR  H62  C45  H61  106.21  3.000
 5TR  H62  C45  C49  109.95  3.000
 5TR  H61  C45  C49  108.89  3.000
 5TR  H62  C45  C46  111.85  3.000
 5TR  H61  C45  C46  108.06  3.000
 5TR  C49  C45  C46  111.67  3.000
 5TR  H63  C46  C45  113.66  3.000
 5TR  H63  C46  C36  117.99  3.000
 5TR  C45  C46  C36  128.35  3.000
 5TR  H65  C47  H64  106.73  3.000
 5TR  H65  C47  C51  108.28  3.000
 5TR  H64  C47  C51  108.96  3.000
 5TR  H65  C47  C44  109.78  3.000
 5TR  H64  C47  C44  110.05  3.000
 5TR  C51  C47  C44  112.85  3.000
 5TR  H68  C48  H67  106.30  3.000
 5TR  H68  C48  H66  107.36  3.000
 5TR  H67  C48  H66  107.23  3.000
 5TR  H68  C48  C32  110.89  3.000
 5TR  H67  C48  C32  111.49  3.000
 5TR  H66  C48  C32  113.21  3.000
 5TR  H70  C49  H69  104.84  3.000
 5TR  H70  C49  C52  107.74  3.000
 5TR  H69  C49  C52  108.26  3.000
 5TR  H70  C49  C45  109.31  3.000
 5TR  H69  C49  C45  109.32  3.000
 5TR  C52  C49  C45  116.70  3.000
 5TR  H73  C50  H72  106.33  3.000
 5TR  H73  C50  H71  107.61  3.000
 5TR  H72  C50  H71  107.69  3.000
 5TR  H73  C50  C36  110.44  3.000
 5TR  H72  C50  C36  110.59  3.000
 5TR  H71  C50  C36  113.85  3.000
 5TR  H75  C51  H74  106.25  3.000
 5TR  H75  C51  C54  108.85  3.000
 5TR  H74  C51  C54  111.43  3.000
 5TR  H75  C51  C47  109.45  3.000
 5TR  H74  C51  C47  108.54  3.000
 5TR  C54  C51  C47  112.14  3.000
 5TR  C56  C52  C55  125.10  3.000
 5TR  C55  C52  C49  113.10  3.000
 5TR  C56  C52  C49  121.80  3.000
 5TR  H78  C53  H77  106.34  3.000
 5TR  H78  C53  H76  107.64  3.000
 5TR  H77  C53  H76  107.47  3.000
 5TR  H78  C53  C44  110.24  3.000
 5TR  H77  C53  C44  111.43  3.000
 5TR  H76  C53  C44  113.39  3.000
 5TR  H79  C54  C57  117.47  3.000
 5TR  H79  C54  C51  115.34  3.000
 5TR  C57  C54  C51  127.16  3.000
 5TR  H82  C55  H81  106.45  3.000
 5TR  H82  C55  H80  107.64  3.000
 5TR  H81  C55  H80  107.70  3.000
 5TR  H82  C55  C52  110.10  3.000
 5TR  H81  C55  C52  110.30  3.000
 5TR  H80  C55  C52  114.31  3.000
 5TR  H83  C56  C58  114.06  3.000
 5TR  H83  C56  C52  118.83  3.000
 5TR  C58  C56  C52  127.11  3.000
 5TR  C60  C57  C59  114.46  3.000
 5TR  C59  C57  C54  121.11  3.000
 5TR  C60  C57  C54  124.43  3.000
 5TR  H85  C58  H84  107.71  3.000
 5TR  H85  C58  C56  112.65  3.000
 5TR  H84  C58  C56  110.13  3.000
 5TR  H85  C58  O02  110.59  3.000
 5TR  H84  C58  O02  108.08  3.000
 5TR  C56  C58  O02  107.58  3.000
 5TR  H88  C59  H87  106.40  3.000
 5TR  H88  C59  H86  108.09  3.000
 5TR  H87  C59  H86  108.02  3.000
 5TR  H88  C59  C57  110.97  3.000
 5TR  H87  C59  C57  110.97  3.000
 5TR  H86  C59  C57  112.16  3.000
 5TR  H91  C60  H90  106.30  3.000
 5TR  H91  C60  H89  107.98  3.000
 5TR  H90  C60  H89  107.51  3.000
 5TR  H91  C60  C57  110.77  3.000
 5TR  H90  C60  C57  110.31  3.000
 5TR  H89  C60  C57  113.65  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
 5TR  Var_01   C12  C24  C15  C06    -0.38   0.0  2
 5TR  Var_02   C10  C23  C14  C07  -175.20   0.0  2
 5TR  Var_03   C19  C27  C20  C08  -178.24   0.0  2
 5TR  Var_04   C11  C25  C18  C09    -3.82   0.0  2
 5TR  Var_05   C37  C14  C23  C10     1.35   0.0  2
 5TR  Var_06   C39  C18  C25  C11   175.57   0.0  2
 5TR  Var_07   C38  C15  C24  C12   178.56   0.0  2
 5TR  Var_08   C16  C22  C28  C13  -173.56   0.0  2
 5TR  Var_09   C41  C22  C28  C13     3.65   0.0  2
 5TR  Var_10   C29  C34  C26  C17  -178.19   0.0  2
 5TR  Var_11   C40  C20  C27  C19     0.80   0.0  2
 5TR  Var_12   C48  C32  C33  C21    -2.81   0.0  2
 5TR  Var_13   C30  C32  C33  C21   176.19   0.0  2
 5TR  Var_14   C43  C26  C34  C29     3.64   0.0  2
 5TR  Var_15   C45  C46  C36  C31   177.28   0.0  2
 5TR  Var_16   C53  C44  C42  C35    -1.49   0.0  2
 5TR  Var_17   C47  C44  C42  C35   177.45   0.0  2
 5TR  Var_18   C50  C36  C46  C45    -1.12   0.0  2
 5TR  Var_19   C58  C56  C52  C49   179.66   0.0  2
 5TR  Var_20   C60  C57  C54  C51    -0.61   0.0  2
 5TR  Var_21   C59  C57  C54  C51   179.10   0.0  2
 5TR  Var_22   C58  C56  C52  C55     0.10   0.0  2
 5TR  Var_23   C56  C58  O02  P01  -161.20  30.0  2
 5TR  Var_24   C52  C56  C58  O02   113.60  30.0  2
 5TR  Var_25   C58  O02  P01  O03    50.37  30.0  1
 5TR  Var_26   C58  O02  P01  O04   177.87  30.0  1
 5TR  Var_27   C58  O02  P01  O05   -55.67  30.0  1
 5TR  Var_28   C14  C23  C10  C06  -135.39  30.0  3
 5TR  Var_29   C18  C25  C11  C07   154.04  30.0  1
 5TR  Var_30   C15  C24  C12  C08   125.07  30.0  1
 5TR  Var_31   C22  C28  C13  C09  -113.44  30.0  2
 5TR  Var_32   C38  C15  C06  C10    61.39  30.0  2
 5TR  Var_33   C24  C15  C06  C10  -119.62  30.0  2
 5TR  Var_34   C23  C14  C07  C11   -18.13  30.0  2
 5TR  Var_35   C37  C14  C07  C11   164.96  30.0  2
 5TR  Var_36   C27  C20  C08  C12   114.27  30.0  3
 5TR  Var_37   C40  C20  C08  C12   -64.84  30.0  3
 5TR  Var_38   C39  C18  C09  C13    97.39  30.0  3
 5TR  Var_39   C25  C18  C09  C13   -83.19  30.0  3
 5TR  Var_40   C25  C11  C07  C14   -74.55  30.0  2
 5TR  Var_41   C23  C10  C06  C15   178.50  30.0  3
 5TR  Var_42   C32  C33  C21  C16   129.28  30.0  3
 5TR  Var_43   C20  C27  C19  C17    78.50  30.0  1
 5TR  Var_44   C28  C13  C09  C18   -48.28  30.0  1
 5TR  Var_45   C43  C26  C17  C19  -170.67  30.0  2
 5TR  Var_46   C34  C26  C17  C19    10.97  30.0  2
 5TR  Var_47   C24  C12  C08  C20   -64.14  30.0  2
 5TR  Var_48   C41  C22  C16  C21   178.19  30.0  3
 5TR  Var_49   C28  C22  C16  C21    -4.31  30.0  3
 5TR  Var_50   C33  C21  C16  C22   -84.62  30.0  2
 5TR  Var_51   C27  C19  C17  C26    64.68  30.0  2
 5TR  Var_52   C31  C29  C34  C26   128.67  30.0  2
 5TR  Var_53   C46  C36  C31  C29     3.13  30.0  3
 5TR  Var_54   C50  C36  C31  C29  -178.31  30.0  3
 5TR  Var_55   C44  C42  C35  C30   107.09  30.0  1
 5TR  Var_56   C42  C35  C30  C32    52.15  30.0  2
 5TR  Var_57   C35  C30  C32  C33  -125.95  30.0  3
 5TR  Var_58   C36  C31  C29  C34  -177.26  30.0  3
 5TR  Var_59   C48  C32  C30  C35    53.15  30.0  2
 5TR  Var_60   C49  C45  C46  C36   117.69  30.0  3
 5TR  Var_61   C51  C47  C44  C42  -104.59  30.0  2
 5TR  Var_62   C54  C51  C47  C44   179.81  30.0  2
 5TR  Var_63   C56  C52  C49  C45     1.77  30.0  3
 5TR  Var_64   C55  C52  C49  C45  -178.62  30.0  3
 5TR  Var_65   C52  C49  C45  C46   173.14  30.0  3
 5TR  Var_66   C57  C54  C51  C47   -97.63  30.0  3
 5TR  Var_67   C53  C44  C47  C51    74.44  30.0  3
 5TR  Var_68   H28  C24  C15  C06  -179.76   0.0  2
 5TR  Var_69   H27  C23  C14  C07     2.91   0.0  2
 5TR  Var_70   H30  C27  C20  C08    -0.13   0.0  2
 5TR  Var_71   H29  C25  C18  C09  -179.81   0.0  2
 5TR  Var_72   H31  C28  C22  C16     4.00   0.0  2
 5TR  Var_73   H39  C34  C26  C17     0.48   0.0  2
 5TR  Var_74   H38  C33  C32  C30    -0.87   0.0  2
 5TR  Var_75   H63  C46  C36  C31    -1.86   0.0  2
 5TR  Var_76   H27  C23  C14  C37   179.45   0.0  2
 5TR  Var_77   H28  C24  C15  C38    -0.82   0.0  2
 5TR  Var_78   H29  C25  C18  C39    -0.42   0.0  2
 5TR  Var_79   H30  C27  C20  C40   178.91   0.0  2
 5TR  Var_80   H31  C28  C22  C41  -178.79   0.0  2
 5TR  Var_81   H39  C34  C26  C43  -177.69   0.0  2
 5TR  Var_82   H57  C42  C44  C47    -2.66   0.0  2
 5TR  Var_83   H38  C33  C32  C48  -179.86   0.0  2
 5TR  Var_84   H83  C56  C52  C49    -0.37   0.0  2
 5TR  Var_85   H63  C46  C36  C50   179.75   0.0  2
 5TR  Var_86   H57  C42  C44  C53   178.40   0.0  2
 5TR  Var_87   H83  C56  C52  C55  -179.93   0.0  2
 5TR  Var_88   H79  C54  C57  C59     1.02   0.0  2
 5TR  Var_89   H79  C54  C57  C60  -178.70   0.0  2
 5TR  Var_90   H84  C58  O02  P01    79.90  30.0  2
 5TR  Var_91   H85  C58  O02  P01   -37.78  30.0  2
 5TR  Var_92   H83  C56  C58  O02   -66.37  30.0  2
 5TR  Var_93   H45  C38  C15  C06    51.91  30.0  3
 5TR  Var_94   H46  C38  C15  C06   172.42  30.0  3
 5TR  Var_95   H47  C38  C15  C06   -66.83  30.0  3
 5TR  Var_96   H27  C23  C10  C06    46.43  30.0  3
 5TR  Var_97   H29  C25  C11  C07   -29.89  30.0  1
 5TR  Var_98   H42  C37  C14  C07   -62.80  30.0  3
 5TR  Var_99   H43  C37  C14  C07    54.44  30.0  3
 5TR  Var_100  H44  C37  C14  C07   175.69  30.0  3
 5TR  Var_101  H28  C24  C12  C08   -55.53  30.0  1
 5TR  Var_102  H51  C40  C20  C08  -167.58  30.0  3
 5TR  Var_103  H52  C40  C20  C08   -46.31  30.0  3
 5TR  Var_104  H53  C40  C20  C08    71.75  30.0  3
 5TR  Var_105  H31  C28  C13  C09    68.91  30.0  2
 5TR  Var_106  H48  C39  C18  C09  -178.53  30.0  3
 5TR  Var_107  H49  C39  C18  C09   -57.35  30.0  3
 5TR  Var_108  H50  C39  C18  C09    60.79  30.0  3
 5TR  Var_109  H11  C10  C23  C14   104.10  30.0  1
 5TR  Var_110  H12  C10  C23  C14   -12.67  30.0  1
 5TR  Var_111  H13  C11  C07  C14   166.53  30.0  2
 5TR  Var_112  H14  C11  C07  C14    52.48  30.0  2
 5TR  Var_113  H15  C12  C24  C15  -115.76  30.0  3
 5TR  Var_114  H16  C12  C24  C15     0.77  30.0  3
 5TR  Var_115  H11  C10  C06  C15   -61.25  30.0  3
 5TR  Var_116  H12  C10  C06  C15    54.30  30.0  3
 5TR  Var_117  H38  C33  C21  C16   -53.59  30.0  3
 5TR  Var_118  H54  C41  C22  C16  -179.55  30.0  3
 5TR  Var_119  H55  C41  C22  C16   -58.67  30.0  3
 5TR  Var_120  H56  C41  C22  C16    58.75  30.0  3
 5TR  Var_121  H30  C27  C19  C17   -99.62  30.0  1
 5TR  Var_122  H58  C43  C26  C17  -177.75  30.0  3
 5TR  Var_123  H59  C43  C26  C17   -56.77  30.0  3
 5TR  Var_124  H60  C43  C26  C17    60.56  30.0  3
 5TR  Var_125  H17  C13  C09  C18  -173.97  30.0  1
 5TR  Var_126  H18  C13  C09  C18    71.72  30.0  1
 5TR  Var_127  H13  C11  C25  C18   -87.82  30.0  3
 5TR  Var_128  H14  C11  C25  C18    27.59  30.0  3
 5TR  Var_129  H15  C12  C08  C20   175.99  30.0  2
 5TR  Var_130  H16  C12  C08  C20    61.41  30.0  2
 5TR  Var_131  H23  C19  C27  C20  -157.93  30.0  3
 5TR  Var_132  H24  C19  C27  C20   -42.04  30.0  3
 5TR  Var_133  H25  C21  C16  C22   157.18  30.0  2
 5TR  Var_134  H26  C21  C16  C22    43.52  30.0  2
 5TR  Var_135  H17  C13  C28  C22    10.36  30.0  3
 5TR  Var_136  H18  C13  C28  C22   126.22  30.0  3
 5TR  Var_137  H3   C06  C10  C23    54.83  30.0  2
 5TR  Var_138  H4   C06  C10  C23   -59.89  30.0  2
 5TR  Var_139  H5   C07  C14  C23  -141.93  30.0  3
 5TR  Var_140  H6   C07  C14  C23   105.83  30.0  3
 5TR  Var_141  H42  C37  C14  C23   120.33  30.0  3
 5TR  Var_142  H43  C37  C14  C23  -122.43  30.0  3
 5TR  Var_143  H44  C37  C14  C23    -1.18  30.0  3
 5TR  Var_144  H45  C38  C15  C24  -127.12  30.0  3
 5TR  Var_145  H46  C38  C15  C24    -6.61  30.0  3
 5TR  Var_146  H47  C38  C15  C24   114.14  30.0  3
 5TR  Var_147  H3   C06  C15  C24     2.65  30.0  3
 5TR  Var_148  H4   C06  C15  C24   119.02  30.0  3
 5TR  Var_149  H7   C08  C12  C24    58.70  30.0  3
 5TR  Var_150  H8   C08  C12  C24   174.16  30.0  3
 5TR  Var_151  H48  C39  C18  C25     2.03  30.0  3
 5TR  Var_152  H49  C39  C18  C25   123.21  30.0  3
 5TR  Var_153  H50  C39  C18  C25  -118.65  30.0  3
 5TR  Var_154  H9   C09  C18  C25   155.56  30.0  1
 5TR  Var_155  H10  C09  C18  C25    39.03  30.0  1
 5TR  Var_156  H5   C07  C11  C25    49.42  30.0  3
 5TR  Var_157  H6   C07  C11  C25   162.43  30.0  3
 5TR  Var_158  H23  C19  C17  C26   -58.59  30.0  2
 5TR  Var_159  H24  C19  C17  C26  -173.02  30.0  2
 5TR  Var_160  H32  C29  C34  C26  -111.09  30.0  2
 5TR  Var_161  H33  C29  C34  C26     6.37  30.0  2
 5TR  Var_162  H7   C08  C20  C27    -8.08  30.0  1
 5TR  Var_163  H8   C08  C20  C27  -124.81  30.0  1
 5TR  Var_164  H51  C40  C20  C27    13.33  30.0  3
 5TR  Var_165  H52  C40  C20  C27   134.60  30.0  3
 5TR  Var_166  H53  C40  C20  C27  -107.34  30.0  3
 5TR  Var_167  H21  C17  C19  C27  -171.28  30.0  3
 5TR  Var_168  H22  C17  C19  C27   -57.73  30.0  3
 5TR  Var_169  H19  C16  C22  C28  -129.41  30.0  2
 5TR  Var_170  H20  C16  C22  C28   118.61  30.0  2
 5TR  Var_171  H54  C41  C22  C28     2.96  30.0  3
 5TR  Var_172  H55  C41  C22  C28   123.84  30.0  3
 5TR  Var_173  H56  C41  C22  C28  -118.73  30.0  3
 5TR  Var_174  H9   C09  C13  C28    73.17  30.0  3
 5TR  Var_175  H10  C09  C13  C28  -172.01  30.0  3
 5TR  Var_176  H57  C42  C35  C30   -72.80  30.0  1
 5TR  Var_177  H66  C48  C32  C30   163.60  30.0  3
 5TR  Var_178  H67  C48  C32  C30   -75.38  30.0  3
 5TR  Var_179  H68  C48  C32  C30    42.85  30.0  3
 5TR  Var_180  H39  C34  C29  C31   -50.05  30.0  3
 5TR  Var_181  H71  C50  C36  C31  -179.65  30.0  3
 5TR  Var_182  H72  C50  C36  C31   -58.26  30.0  3
 5TR  Var_183  H73  C50  C36  C31    59.17  30.0  3
 5TR  Var_184  H40  C35  C30  C32   -68.64  30.0  2
 5TR  Var_185  H41  C35  C30  C32   176.80  30.0  2
 5TR  Var_186  H25  C21  C33  C32  -112.64  30.0  1
 5TR  Var_187  H26  C21  C33  C32     2.16  30.0  1
 5TR  Var_188  H66  C48  C32  C33   -17.35  30.0  3
 5TR  Var_189  H67  C48  C32  C33   103.66  30.0  3
 5TR  Var_190  H68  C48  C32  C33  -138.10  30.0  3
 5TR  Var_191  H34  C30  C32  C33   113.67  30.0  3
 5TR  Var_192  H35  C30  C32  C33    -3.36  30.0  3
 5TR  Var_193  H19  C16  C21  C33    40.40  30.0  3
 5TR  Var_194  H20  C16  C21  C33   153.52  30.0  3
 5TR  Var_195  H58  C43  C26  C34     0.57  30.0  3
 5TR  Var_196  H59  C43  C26  C34   121.55  30.0  3
 5TR  Var_197  H60  C43  C26  C34  -121.12  30.0  3
 5TR  Var_198  H21  C17  C26  C34  -113.54  30.0  3
 5TR  Var_199  H22  C17  C26  C34   133.49  30.0  3
 5TR  Var_200  H36  C31  C29  C34   -55.00  30.0  3
 5TR  Var_201  H37  C31  C29  C34    58.57  30.0  3
 5TR  Var_202  H32  C29  C31  C36    61.98  30.0  1
 5TR  Var_203  H33  C29  C31  C36   -54.00  30.0  1
 5TR  Var_204  H61  C45  C46  C36  -122.57  30.0  3
 5TR  Var_205  H62  C45  C46  C36    -6.01  30.0  3
 5TR  Var_206  H5   C07  C14  C37    41.17  30.0  3
 5TR  Var_207  H6   C07  C14  C37   -71.08  30.0  3
 5TR  Var_208  H3   C06  C15  C38  -176.34  30.0  3
 5TR  Var_209  H4   C06  C15  C38   -59.97  30.0  3
 5TR  Var_210  H9   C09  C18  C39   -23.86  30.0  1
 5TR  Var_211  H10  C09  C18  C39  -140.39  30.0  1
 5TR  Var_212  H7   C08  C20  C40   172.80  30.0  1
 5TR  Var_213  H8   C08  C20  C40    56.07  30.0  1
 5TR  Var_214  H19  C16  C22  C41    53.08  30.0  2
 5TR  Var_215  H20  C16  C22  C41   -58.90  30.0  2
 5TR  Var_216  H76  C53  C44  C42    -1.76  30.0  3
 5TR  Var_217  H77  C53  C44  C42   119.65  30.0  3
 5TR  Var_218  H78  C53  C44  C42  -122.51  30.0  3
 5TR  Var_219  H64  C47  C44  C42   133.47  30.0  2
 5TR  Var_220  H65  C47  C44  C42    16.29  30.0  2
 5TR  Var_221  H34  C30  C35  C42   173.40  30.0  3
 5TR  Var_222  H35  C30  C35  C42   -70.75  30.0  3
 5TR  Var_223  H21  C17  C26  C43    64.82  30.0  3
 5TR  Var_224  H22  C17  C26  C43   -48.15  30.0  3
 5TR  Var_225  H74  C51  C47  C44    56.27  30.0  2
 5TR  Var_226  H75  C51  C47  C44   -59.28  30.0  2
 5TR  Var_227  H40  C35  C42  C44  -131.93  30.0  3
 5TR  Var_228  H41  C35  C42  C44   -15.67  30.0  3
 5TR  Var_229  H36  C31  C36  C46  -119.76  30.0  1
 5TR  Var_230  H37  C31  C36  C46   127.41  30.0  1
 5TR  Var_231  H71  C50  C36  C46    -1.13  30.0  3
 5TR  Var_232  H72  C50  C36  C46   120.26  30.0  3
 5TR  Var_233  H73  C50  C36  C46  -122.31  30.0  3
 5TR  Var_234  H69  C49  C45  C46   -63.62  30.0  3
 5TR  Var_235  H70  C49  C45  C46    50.62  30.0  3
 5TR  Var_236  H79  C54  C51  C47    80.50  30.0  3
 5TR  Var_237  H76  C53  C44  C47   179.26  30.0  3
 5TR  Var_238  H77  C53  C44  C47   -59.32  30.0  3
 5TR  Var_239  H78  C53  C44  C47    58.51  30.0  3
 5TR  Var_240  H34  C30  C32  C48   -67.23  30.0  3
 5TR  Var_241  H35  C30  C32  C48   175.73  30.0  3
 5TR  Var_242  H63  C46  C45  C49   -63.14  30.0  1
 5TR  Var_243  H80  C55  C52  C49   175.11  30.0  3
 5TR  Var_244  H81  C55  C52  C49   -63.37  30.0  3
 5TR  Var_245  H82  C55  C52  C49    53.82  30.0  3
 5TR  Var_246  H36  C31  C36  C50    58.81  30.0  1
 5TR  Var_247  H37  C31  C36  C50   -54.02  30.0  1
 5TR  Var_248  H61  C45  C49  C52    53.90  30.0  2
 5TR  Var_249  H62  C45  C49  C52   -62.09  30.0  2
 5TR  Var_250  H84  C58  C56  C52  -128.83  30.0  3
 5TR  Var_251  H85  C58  C56  C52    -8.55  30.0  3
 5TR  Var_252  H64  C47  C44  C53   -47.50  30.0  2
 5TR  Var_253  H65  C47  C44  C53  -164.68  30.0  2
 5TR  Var_254  H89  C60  C57  C54    -0.76  30.0  3
 5TR  Var_255  H90  C60  C57  C54   120.06  30.0  3
 5TR  Var_256  H91  C60  C57  C54  -122.53  30.0  3
 5TR  Var_257  H86  C59  C57  C54    -0.31  30.0  3
 5TR  Var_258  H87  C59  C57  C54   120.61  30.0  3
 5TR  Var_259  H88  C59  C57  C54  -121.31  30.0  3
 5TR  Var_260  H64  C47  C51  C54   -57.64  30.0  3
 5TR  Var_261  H65  C47  C51  C54    58.08  30.0  3
 5TR  Var_262  H69  C49  C52  C55    57.60  30.0  3
 5TR  Var_263  H70  C49  C52  C55   -55.29  30.0  3
 5TR  Var_264  H69  C49  C52  C56  -122.01  30.0  3
 5TR  Var_265  H70  C49  C52  C56   125.11  30.0  3
 5TR  Var_266  H80  C55  C52  C56    -5.30  30.0  3
 5TR  Var_267  H81  C55  C52  C56   116.22  30.0  3
 5TR  Var_268  H82  C55  C52  C56  -126.58  30.0  3
 5TR  Var_269  H74  C51  C54  C57    24.27  30.0  1
 5TR  Var_270  H75  C51  C54  C57   141.12  30.0  1
 5TR  Var_271  H89  C60  C57  C59   179.51  30.0  3
 5TR  Var_272  H90  C60  C57  C59   -59.67  30.0  3
 5TR  Var_273  H91  C60  C57  C59    57.74  30.0  3
 5TR  Var_274  H86  C59  C57  C60   179.43  30.0  3
 5TR  Var_275  H87  C59  C57  C60   -59.65  30.0  3
 5TR  Var_276  H88  C59  C57  C60    58.43  30.0  3

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
 5TR  plan-1   C17  0.020
 5TR  plan-1   C26  0.020
 5TR  plan-1   C29  0.020
 5TR  plan-1   C34  0.020
 5TR  plan-1   C43  0.020
 5TR  plan-1   H39  0.020
 5TR  plan-2   C31  0.020
 5TR  plan-2   C36  0.020
 5TR  plan-2   C45  0.020
 5TR  plan-2   C46  0.020
 5TR  plan-2   C50  0.020
 5TR  plan-2   H63  0.020
 5TR  plan-3   C49  0.020
 5TR  plan-3   C52  0.020
 5TR  plan-3   C55  0.020
 5TR  plan-3   C56  0.020
 5TR  plan-3   C58  0.020
 5TR  plan-3   H83  0.020
 5TR  plan-4   C51  0.020
 5TR  plan-4   C54  0.020
 5TR  plan-4   C57  0.020
 5TR  plan-4   C59  0.020
 5TR  plan-4   C60  0.020
 5TR  plan-4   H79  0.020
 5TR  plan-5   C35  0.020
 5TR  plan-5   C42  0.020
 5TR  plan-5   C44  0.020
 5TR  plan-5   C47  0.020
 5TR  plan-5   C53  0.020
 5TR  plan-5   H57  0.020
 5TR  plan-6   C21  0.020
 5TR  plan-6   C30  0.020
 5TR  plan-6   C32  0.020
 5TR  plan-6   C33  0.020
 5TR  plan-6   C48  0.020
 5TR  plan-6   H38  0.020
 5TR  plan-7   C13  0.020
 5TR  plan-7   C16  0.020
 5TR  plan-7   C22  0.020
 5TR  plan-7   C28  0.020
 5TR  plan-7   C41  0.020
 5TR  plan-7   H31  0.020
 5TR  plan-8   C06  0.020
 5TR  plan-8   C12  0.020
 5TR  plan-8   C15  0.020
 5TR  plan-8   C24  0.020
 5TR  plan-8   C38  0.020
 5TR  plan-8   H28  0.020
 5TR  plan-9   C09  0.020
 5TR  plan-9   C11  0.020
 5TR  plan-9   C18  0.020
 5TR  plan-9   C25  0.020
 5TR  plan-9   C39  0.020
 5TR  plan-9   H29  0.020
 5TR  plan-10  C07  0.020
 5TR  plan-10  C10  0.020
 5TR  plan-10  C14  0.020
 5TR  plan-10  C23  0.020
 5TR  plan-10  C37  0.020
 5TR  plan-10  H27  0.020
 5TR  plan-11  C08  0.020
 5TR  plan-11  C19  0.020
 5TR  plan-11  C20  0.020
 5TR  plan-11  C27  0.020
 5TR  plan-11  C40  0.020
 5TR  plan-11  H30  0.020

