# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  8 04:57:50 2022
#   Inital geometry file: a 243 line input string
#   Ligand name: 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaoctatetracontane-1,48-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 V1J  V1J  "3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaoctatetracontane-1,48-diol"
  ligand  118  50  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V1J
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
 V1J  C7   C  CH2   0  -0.204  46.0825  24.2425  -4.1998
 V1J  C12  C  CH2   0  -0.171  39.8218  25.5895  -6.2905
 V1J  C13  C  CH2   0  -0.183  40.8417  27.6673  -6.7031
 V1J  C14  C  CH2   0  -0.212  42.0881  28.2992  -7.2898
 V1J  C15  C  CH2   0  -0.210  43.6332  28.0746  -5.4729
 V1J  C16  C  CH2   0  -0.186  44.4391  29.3721  -5.4202
 V1J  C19  C  CH2   0  -0.212  44.3999  27.0038  -1.0773
 V1J  C24  C  CH2   0  -0.216  41.4107  30.2764  -2.8503
 V1J  C27  C  CH2   0  -0.166  43.5470  29.9965   1.2080
 V1J  C32  C  CH2   0  -0.197  40.1065  27.2790   7.2276
 V1J  C34  C  CH2   0  -0.184  37.1027  27.5442   7.6295
 V1J  C17  C  CH2   0  -0.204  45.9156  29.2803  -3.5282
 V1J  C18  C  CH2   0  -0.175  45.7325  27.9898  -2.7581
 V1J  C23  C  CH2   0  -0.178  39.9796  29.7718  -2.6946
 V1J  C25  C  CH2   0  -0.205  41.7911  31.5659  -0.9088
 V1J  C26  C  CH2   0  -0.194  43.2845  31.4960  -0.5985
 V1J  C28  C  CH2   0  -0.213  43.5721  29.9791   2.7285
 V1J  C29  C  CH2   0  -0.218  42.5215  27.9570   3.4014
 V1J  C10  C  CH2   0  -0.165  41.6298  22.7559  -4.8396
 V1J  C11  C  CH2   0  -0.167  40.1913  24.1430  -6.0742
 V1J  C20  C  CH2   0  -0.162  43.2557  26.3237  -1.7962
 V1J  C21  C  CH2   0  -0.166  41.0080  26.5116  -2.3767
 V1J  C22  C  CH2   0  -0.198  39.7814  27.3930  -2.3345
 V1J  C30  C  CH2   0  -0.163  41.9730  28.1803   4.8049
 V1J  C31  C  CH2   0  -0.187  39.8633  27.9782   5.8891
 V1J  C33  C  CH2   0  -0.203  38.1968  27.4216   8.6711
 V1J  C35  C  CH2   0  -0.168  36.1542  29.0684   6.1132
 V1J  C36  C  CH2   0  -0.204  36.2526  30.5063   5.6465
 V1J  C37  C  CH2   0  -0.131  37.8240  30.4560   3.8758
 V1J  C38  C  CH2   0  -0.501  39.1906  30.9909   3.4891
 V1J  C39  C  CH2   0  -0.177  39.5517  30.7263   2.0419
 V1J  C8   C  CH2   0  -0.179  44.9665  23.4755  -3.5081
 V1J  C9   C  CH2   0  -0.172  42.7485  22.7827  -3.8287
 V1J  O10  O  O2    0  -0.477  44.8336  28.1917  -1.6952
 V1J  O11  O  O2    0  -0.478  42.1081  27.1340  -1.7614
 V1J  O12  O  O2    0  -0.491  39.8255  28.4793  -3.2320
 V1J  O13  O  O2    0  -0.490  41.5488  31.5680  -2.2973
 V1J  O14  O  O2    0  -0.494  43.4963  31.3399   0.7874
 V1J  O15  O  O2    0  -0.493  43.7271  28.6638   3.2113
 V1J  O16  O  O2    0  -0.494  40.7340  27.5164   4.8848
 V1J  O17  O  O2    0  -0.481  39.4481  27.9348   8.2873
 V1J  O18  O  O2    0  -0.481  36.9880  28.8830   7.2278
 V1J  O19  O  O2    0  -0.486  37.5277  30.8819   5.1872
 V1J  O20  O  OH1   0  -0.668  39.5761  29.3336   1.8014
 V1J  O4   O  OH1   0  -0.664  47.2019  24.4120  -3.3637
 V1J  O5   O  O2    0  -0.487  43.8735  23.4125  -4.3870
 V1J  O6   O  O2    0  -0.478  41.2115  24.0678  -5.1122
 V1J  O7   O  O2    0  -0.483  40.9128  26.2732  -6.8520
 V1J  O8   O  O2    0  -0.482  43.2911  27.7541  -6.8005
 V1J  O9   O  O2    0  -0.484  44.7396  29.7909  -4.1098
 V1J  H15  H  HCH2  0   0.206  45.6872  25.2028  -4.5563
 V1J  H14  H  HCH2  0   0.227  46.4216  23.6899  -5.0785
 V1J  H25  H  HCH2  0   0.208  39.5263  26.0366  -5.3313
 V1J  H24  H  HCH2  0   0.210  38.9400  25.6343  -6.9448
 V1J  H26  H  HCH2  0   0.209  40.7238  27.9363  -5.6448
 V1J  H27  H  HCH2  0   0.208  39.9746  28.0942  -7.2287
 V1J  H28  H  HCH2  0   0.233  42.1068  28.1395  -8.3704
 V1J  H29  H  HCH2  0   0.211  42.0223  29.3832  -7.1291
 V1J  H31  H  HCH2  0   0.215  42.7575  28.1572  -4.8172
 V1J  H30  H  HCH2  0   0.230  44.2269  27.2364  -5.1011
 V1J  H32  H  HCH2  0   0.210  45.3533  29.2608  -6.0182
 V1J  H33  H  HCH2  0   0.226  43.8535  30.1762  -5.8756
 V1J  H38  H  HCH2  0   0.237  44.0872  27.2656  -0.0632
 V1J  H39  H  HCH2  0   0.218  45.2213  26.2801  -0.9824
 V1J  H48  H  HCH2  0   0.210  42.1099  29.5632  -2.4024
 V1J  H49  H  HCH2  0   0.229  41.6592  30.3484  -3.9124
 V1J  H55  H  HCH2  0   0.200  42.6850  29.4229   0.8385
 V1J  H54  H  HCH2  0   0.212  44.4487  29.5036   0.8216
 V1J  H64  H  HCH2  0   0.210  39.8183  26.2217   7.1644
 V1J  H65  H  HCH2  0   0.230  41.1771  27.3036   7.4545
 V1J  H69  H  HCH2  0   0.220  36.1684  27.1701   8.0739
 V1J  H68  H  HCH2  0   0.203  37.3159  26.8919   6.7701
 V1J  H35  H  HCH2  0   0.215  46.6949  29.1143  -4.2829
 V1J  H34  H  HCH2  0   0.231  46.2890  30.0508  -2.8474
 V1J  H36  H  HCH2  0   0.207  45.3892  27.1953  -3.4292
 V1J  H37  H  HCH2  0   0.213  46.7178  27.6758  -2.3829
 V1J  H46  H  HCH2  0   0.209  39.6788  29.7942  -1.6392
 V1J  H47  H  HCH2  0   0.222  39.3010  30.4430  -3.2297
 V1J  H51  H  HCH2  0   0.232  41.3716  32.4875  -0.4974
 V1J  H50  H  HCH2  0   0.208  41.2728  30.7355  -0.4138
 V1J  H52  H  HCH2  0   0.213  43.7572  30.6844  -1.1653
 V1J  H53  H  HCH2  0   0.232  43.7698  32.4264  -0.9044
 V1J  H56  H  HCH2  0   0.233  44.4254  30.5608   3.0867
 V1J  H57  H  HCH2  0   0.214  42.6662  30.4577   3.1226
 V1J  H59  H  HCH2  0   0.214  41.7569  28.2470   2.6727
 V1J  H58  H  HCH2  0   0.232  42.7351  26.8963   3.2455
 V1J  H20  H  HCH2  0   0.204  41.9673  22.2499  -5.7558
 V1J  H21  H  HCH2  0   0.205  40.8081  22.1526  -4.4287
 V1J  H22  H  HCH2  0   0.204  39.2923  23.6020  -5.7468
 V1J  H23  H  HCH2  0   0.205  40.5092  23.6861  -7.0226
 V1J  H40  H  HCH2  0   0.207  43.5315  26.0863  -2.8347
 V1J  H41  H  HCH2  0   0.207  43.0693  25.3612  -1.2963
 V1J  H42  H  HCH2  0   0.202  40.7587  25.5734  -1.8585
 V1J  H43  H  HCH2  0   0.211  41.2401  26.2413  -3.4159
 V1J  H45  H  HCH2  0   0.221  39.6047  27.7347  -1.3071
 V1J  H44  H  HCH2  0   0.228  38.9279  26.7653  -2.6103
 V1J  H60  H  HCH2  0   0.210  42.6868  27.8125   5.5532
 V1J  H61  H  HCH2  0   0.203  41.8448  29.2569   4.9853
 V1J  H63  H  HCH2  0   0.203  39.9602  29.0621   6.0296
 V1J  H62  H  HCH2  0   0.228  38.8511  27.7888   5.5272
 V1J  H67  H  HCH2  0   0.209  38.2679  26.3621   8.9532
 V1J  H66  H  HCH2  0   0.231  37.9115  27.9752   9.5688
 V1J  H70  H  HCH2  0   0.209  35.1030  28.8593   6.3594
 V1J  H71  H  HCH2  0   0.205  36.4284  28.3764   5.3034
 V1J  H73  H  HCH2  0   0.233  36.0088  31.1715   6.4791
 V1J  H72  H  HCH2  0   0.205  35.4885  30.6667   4.8737
 V1J  H74  H  HCH2  0   0.197  37.0659  30.8329   3.1723
 V1J  H75  H  HCH2  0   0.205  37.8116  29.3625   3.7994
 V1J  H77  H  HCH2  0   0.239  39.9595  30.5725   4.1452
 V1J  H76  H  HCH2  0   0.234  39.2089  32.0740   3.6372
 V1J  H79  H  HCH2  0   0.211  40.5278  31.1830   1.8382
 V1J  H78  H  HCH2  0   0.200  38.8247  31.2259   1.3875
 V1J  H16  H  HCH2  0   0.208  45.3127  22.4703  -3.2275
 V1J  H17  H  HCH2  0   0.200  44.6906  23.9893  -2.5747
 V1J  H19  H  HCH2  0   0.208  42.9755  21.7470  -3.5402
 V1J  H18  H  HCH2  0   0.207  42.4203  23.3042  -2.9176
 V1J  H1   H  HOH1  0   0.460  39.7859  29.1871   0.8742
 V1J  H2   H  HOH1  0   0.449  46.9497  24.9861  -2.6332

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
 V1J  C14  C13  single  1.516  0.020  1.516
 V1J  C14  O8   single  1.408  0.020  1.408
 V1J  O7   C13  single  1.404  0.020  1.404
 V1J  O7   C12  single  1.405  0.020  1.405
 V1J  C7   O4   single  1.407  0.020  1.407
 V1J  C7   C8   single  1.521  0.020  1.521
 V1J  O8   C15  single  1.408  0.020  1.408
 V1J  C11  C12  single  1.509  0.020  1.509
 V1J  C11  O6   single  1.404  0.020  1.404
 V1J  O5   C8   single  1.404  0.020  1.404
 V1J  O5   C9   single  1.405  0.020  1.405
 V1J  C10  C9   single  1.508  0.020  1.508
 V1J  C10  O6   single  1.404  0.020  1.404
 V1J  C15  C16  single  1.528  0.020  1.528
 V1J  C16  O9   single  1.408  0.020  1.408
 V1J  O9   C17  single  1.408  0.020  1.408
 V1J  C17  C18  single  1.514  0.020  1.514
 V1J  C24  C23  single  1.525  0.020  1.525
 V1J  C24  O13  single  1.412  0.020  1.412
 V1J  C18  O10  single  1.407  0.020  1.407
 V1J  O12  C23  single  1.408  0.020  1.408
 V1J  O12  C22  single  1.410  0.020  1.410
 V1J  O13  C25  single  1.409  0.020  1.409
 V1J  C21  C22  single  1.511  0.020  1.511
 V1J  C21  O11  single  1.406  0.020  1.406
 V1J  C20  C19  single  1.513  0.020  1.513
 V1J  C20  O11  single  1.405  0.020  1.405
 V1J  O10  C19  single  1.407  0.020  1.407
 V1J  C25  C26  single  1.527  0.020  1.527
 V1J  C26  O14  single  1.411  0.020  1.411
 V1J  O14  C27  single  1.409  0.020  1.409
 V1J  C27  C28  single  1.521  0.020  1.521
 V1J  C28  O15  single  1.410  0.020  1.410
 V1J  O15  C29  single  1.410  0.020  1.410
 V1J  C29  C30  single  1.523  0.020  1.523
 V1J  C30  O16  single  1.408  0.020  1.408
 V1J  O16  C31  single  1.407  0.020  1.407
 V1J  O20  C39  single  1.413  0.020  1.413
 V1J  C39  C38  single  1.515  0.020  1.515
 V1J  C31  C32  single  1.530  0.020  1.530
 V1J  C38  C37  single  1.518  0.020  1.518
 V1J  C37  O19  single  1.410  0.020  1.410
 V1J  C32  O17  single  1.409  0.020  1.409
 V1J  O17  C33  single  1.406  0.020  1.406
 V1J  O19  C36  single  1.406  0.020  1.406
 V1J  C35  C36  single  1.515  0.020  1.515
 V1J  C35  O18  single  1.404  0.020  1.404
 V1J  C34  O18  single  1.402  0.020  1.402
 V1J  C34  C33  single  1.516  0.020  1.516
 V1J  C7   H15  single  0.970  0.020  1.090
 V1J  C7   H14  single  0.970  0.020  1.090
 V1J  C12  H25  single  0.970  0.020  1.090
 V1J  C12  H24  single  0.970  0.020  1.090
 V1J  C13  H26  single  0.970  0.020  1.090
 V1J  C13  H27  single  0.970  0.020  1.090
 V1J  C14  H28  single  0.970  0.020  1.090
 V1J  C14  H29  single  0.970  0.020  1.090
 V1J  C15  H31  single  0.970  0.020  1.090
 V1J  C15  H30  single  0.970  0.020  1.090
 V1J  C16  H32  single  0.970  0.020  1.090
 V1J  C16  H33  single  0.970  0.020  1.090
 V1J  C19  H38  single  0.970  0.020  1.090
 V1J  C19  H39  single  0.970  0.020  1.090
 V1J  C24  H48  single  0.970  0.020  1.090
 V1J  C24  H49  single  0.970  0.020  1.090
 V1J  C27  H55  single  0.970  0.020  1.090
 V1J  C27  H54  single  0.970  0.020  1.090
 V1J  C32  H64  single  0.970  0.020  1.090
 V1J  C32  H65  single  0.970  0.020  1.090
 V1J  C34  H69  single  0.970  0.020  1.090
 V1J  C34  H68  single  0.970  0.020  1.090
 V1J  C17  H35  single  0.970  0.020  1.090
 V1J  C17  H34  single  0.970  0.020  1.090
 V1J  C18  H36  single  0.970  0.020  1.090
 V1J  C18  H37  single  0.970  0.020  1.090
 V1J  C23  H46  single  0.970  0.020  1.090
 V1J  C23  H47  single  0.970  0.020  1.090
 V1J  C25  H51  single  0.970  0.020  1.090
 V1J  C25  H50  single  0.970  0.020  1.090
 V1J  C26  H52  single  0.970  0.020  1.090
 V1J  C26  H53  single  0.970  0.020  1.090
 V1J  C28  H56  single  0.970  0.020  1.090
 V1J  C28  H57  single  0.970  0.020  1.090
 V1J  C29  H59  single  0.970  0.020  1.090
 V1J  C29  H58  single  0.970  0.020  1.090
 V1J  C10  H20  single  0.970  0.020  1.090
 V1J  C10  H21  single  0.970  0.020  1.090
 V1J  C11  H22  single  0.970  0.020  1.090
 V1J  C11  H23  single  0.970  0.020  1.090
 V1J  C20  H40  single  0.970  0.020  1.090
 V1J  C20  H41  single  0.970  0.020  1.090
 V1J  C21  H42  single  0.970  0.020  1.090
 V1J  C21  H43  single  0.970  0.020  1.090
 V1J  C22  H45  single  0.970  0.020  1.090
 V1J  C22  H44  single  0.970  0.020  1.090
 V1J  C30  H60  single  0.970  0.020  1.090
 V1J  C30  H61  single  0.970  0.020  1.090
 V1J  C31  H63  single  0.970  0.020  1.090
 V1J  C31  H62  single  0.970  0.020  1.090
 V1J  C33  H67  single  0.970  0.020  1.090
 V1J  C33  H66  single  0.970  0.020  1.090
 V1J  C35  H70  single  0.970  0.020  1.090
 V1J  C35  H71  single  0.970  0.020  1.090
 V1J  C36  H73  single  0.970  0.020  1.090
 V1J  C36  H72  single  0.970  0.020  1.090
 V1J  C37  H74  single  0.970  0.020  1.090
 V1J  C37  H75  single  0.970  0.020  1.090
 V1J  C38  H77  single  0.970  0.020  1.090
 V1J  C38  H76  single  0.970  0.020  1.090
 V1J  C39  H79  single  0.970  0.020  1.090
 V1J  C39  H78  single  0.970  0.020  1.090
 V1J  C8   H16  single  0.970  0.020  1.090
 V1J  C8   H17  single  0.970  0.020  1.090
 V1J  C9   H19  single  0.970  0.020  1.090
 V1J  C9   H18  single  0.970  0.020  1.090
 V1J  O20  H1   single  0.850  0.020  0.980
 V1J  O4   H2   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
 V1J  H14  C7   H15  107.04  3.000
 V1J  H14  C7   O4   106.98  3.000
 V1J  H15  C7   O4   111.96  3.000
 V1J  H14  C7   C8   109.79  3.000
 V1J  H15  C7   C8   108.94  3.000
 V1J  O4   C7   C8   111.98  3.000
 V1J  H24  C12  H25  106.69  3.000
 V1J  H24  C12  O7   111.44  3.000
 V1J  H25  C12  O7   111.09  3.000
 V1J  H24  C12  C11  108.73  3.000
 V1J  H25  C12  C11  109.32  3.000
 V1J  O7   C12  C11  109.50  3.000
 V1J  H27  C13  H26  106.30  3.000
 V1J  H27  C13  O7   112.00  3.000
 V1J  H26  C13  O7   110.54  3.000
 V1J  H27  C13  C14  107.54  3.000
 V1J  H26  C13  C14  111.05  3.000
 V1J  O7   C13  C14  109.35  3.000
 V1J  H29  C14  H28  106.87  3.000
 V1J  H29  C14  O8   112.49  3.000
 V1J  H28  C14  O8   105.81  3.000
 V1J  H29  C14  C13  107.80  3.000
 V1J  H28  C14  C13  109.63  3.000
 V1J  O8   C14  C13  113.99  3.000
 V1J  H30  C15  H31  106.74  3.000
 V1J  H30  C15  O8   106.16  3.000
 V1J  H31  C15  O8   112.75  3.000
 V1J  H30  C15  C16  110.68  3.000
 V1J  H31  C15  C16  109.66  3.000
 V1J  O8   C15  C16  110.73  3.000
 V1J  H33  C16  H32  107.07  3.000
 V1J  H33  C16  O9   106.44  3.000
 V1J  H32  C16  O9   111.05  3.000
 V1J  H33  C16  C15  109.11  3.000
 V1J  H32  C16  C15  109.52  3.000
 V1J  O9   C16  C15  113.40  3.000
 V1J  H39  C19  H38  106.95  3.000
 V1J  H39  C19  O10  111.31  3.000
 V1J  H38  C19  O10  107.06  3.000
 V1J  H39  C19  C20  108.08  3.000
 V1J  H38  C19  C20  109.40  3.000
 V1J  O10  C19  C20  113.82  3.000
 V1J  H49  C24  H48  107.18  3.000
 V1J  H49  C24  O13  107.34  3.000
 V1J  H48  C24  O13  111.92  3.000
 V1J  H49  C24  C23  109.52  3.000
 V1J  H48  C24  C23  110.00  3.000
 V1J  O13  C24  C23  110.76  3.000
 V1J  H54  C27  H55  106.94  3.000
 V1J  H54  C27  O14  110.65  3.000
 V1J  H55  C27  O14  111.66  3.000
 V1J  H54  C27  C28  109.46  3.000
 V1J  H55  C27  C28  110.06  3.000
 V1J  O14  C27  C28  108.06  3.000
 V1J  H65  C32  H64  106.88  3.000
 V1J  H65  C32  O17  106.89  3.000
 V1J  H64  C32  O17  111.64  3.000
 V1J  H65  C32  C31  109.06  3.000
 V1J  H64  C32  C31  110.37  3.000
 V1J  O17  C32  C31  111.78  3.000
 V1J  H68  C34  H69  106.17  3.000
 V1J  H68  C34  O18  111.00  3.000
 V1J  H69  C34  O18  111.77  3.000
 V1J  H68  C34  C33  110.43  3.000
 V1J  H69  C34  C33  107.93  3.000
 V1J  O18  C34  C33  109.46  3.000
 V1J  H34  C17  H35  106.98  3.000
 V1J  H34  C17  O9   106.67  3.000
 V1J  H35  C17  O9   111.34  3.000
 V1J  H34  C17  C18  108.97  3.000
 V1J  H35  C17  C18  107.86  3.000
 V1J  O9   C17  C18  114.73  3.000
 V1J  H37  C18  H36  106.42  3.000
 V1J  H37  C18  O10  110.83  3.000
 V1J  H36  C18  O10  111.52  3.000
 V1J  H37  C18  C17  107.97  3.000
 V1J  H36  C18  C17  110.16  3.000
 V1J  O10  C18  C17  109.83  3.000
 V1J  H47  C23  H46  106.72  3.000
 V1J  H47  C23  O12  107.97  3.000
 V1J  H46  C23  O12  110.83  3.000
 V1J  H47  C23  C24  109.21  3.000
 V1J  H46  C23  C24  110.39  3.000
 V1J  O12  C23  C24  111.55  3.000
 V1J  H50  C25  H51  106.68  3.000
 V1J  H50  C25  O13  111.37  3.000
 V1J  H51  C25  O13  107.68  3.000
 V1J  H50  C25  C26  109.62  3.000
 V1J  H51  C25  C26  109.72  3.000
 V1J  O13  C25  C26  111.62  3.000
 V1J  H53  C26  H52  107.09  3.000
 V1J  H53  C26  O14  107.60  3.000
 V1J  H52  C26  O14  111.16  3.000
 V1J  H53  C26  C25  109.78  3.000
 V1J  H52  C26  C25  110.51  3.000
 V1J  O14  C26  C25  110.59  3.000
 V1J  H57  C28  H56  107.13  3.000
 V1J  H57  C28  O15  112.00  3.000
 V1J  H56  C28  O15  107.36  3.000
 V1J  H57  C28  C27  109.90  3.000
 V1J  H56  C28  C27  109.54  3.000
 V1J  O15  C28  C27  110.79  3.000
 V1J  H58  C29  H59  107.36  3.000
 V1J  H58  C29  O15  107.46  3.000
 V1J  H59  C29  O15  111.98  3.000
 V1J  H58  C29  C30  110.13  3.000
 V1J  H59  C29  C30  108.83  3.000
 V1J  O15  C29  C30  111.01  3.000
 V1J  H21  C10  H20  106.76  3.000
 V1J  H21  C10  O6   111.27  3.000
 V1J  H20  C10  O6   111.08  3.000
 V1J  H21  C10  C9   108.29  3.000
 V1J  H20  C10  C9   109.82  3.000
 V1J  O6   C10  C9   109.55  3.000
 V1J  H23  C11  H22  106.79  3.000
 V1J  H23  C11  O6   111.01  3.000
 V1J  H22  C11  O6   111.34  3.000
 V1J  H23  C11  C12  110.21  3.000
 V1J  H22  C11  C12  108.32  3.000
 V1J  O6   C11  C12  109.12  3.000
 V1J  H41  C20  H40  106.40  3.000
 V1J  H41  C20  O11  110.78  3.000
 V1J  H40  C20  O11  110.64  3.000
 V1J  H41  C20  C19  107.79  3.000
 V1J  H40  C20  C19  110.85  3.000
 V1J  O11  C20  C19  110.28  3.000
 V1J  H43  C21  H42  106.48  3.000
 V1J  H43  C21  O11  110.95  3.000
 V1J  H42  C21  O11  110.41  3.000
 V1J  H43  C21  C22  109.96  3.000
 V1J  H42  C21  C22  107.48  3.000
 V1J  O11  C21  C22  111.39  3.000
 V1J  H44  C22  H45  106.79  3.000
 V1J  H44  C22  O12  107.81  3.000
 V1J  H45  C22  O12  111.18  3.000
 V1J  H44  C22  C21  106.94  3.000
 V1J  H45  C22  C21  109.79  3.000
 V1J  O12  C22  C21  113.98  3.000
 V1J  H61  C30  H60  106.99  3.000
 V1J  H61  C30  O16  110.49  3.000
 V1J  H60  C30  O16  112.06  3.000
 V1J  H61  C30  C29  109.68  3.000
 V1J  H60  C30  C29  110.17  3.000
 V1J  O16  C30  C29  107.46  3.000
 V1J  H62  C31  H63  107.20  3.000
 V1J  H62  C31  O16  106.28  3.000
 V1J  H63  C31  O16  111.16  3.000
 V1J  H62  C31  C32  110.99  3.000
 V1J  H63  C31  C32  108.99  3.000
 V1J  O16  C31  C32  112.10  3.000
 V1J  H66  C33  H67  107.14  3.000
 V1J  H66  C33  O17  105.77  3.000
 V1J  H67  C33  O17  111.37  3.000
 V1J  H66  C33  C34  109.58  3.000
 V1J  H67  C33  C34  107.53  3.000
 V1J  O17  C33  C34  115.17  3.000
 V1J  H71  C35  H70  106.46  3.000
 V1J  H71  C35  O18  110.69  3.000
 V1J  H70  C35  O18  111.39  3.000
 V1J  H71  C35  C36  110.74  3.000
 V1J  H70  C35  C36  108.15  3.000
 V1J  O18  C35  C36  109.35  3.000
 V1J  H72  C36  H73  106.96  3.000
 V1J  H72  C36  O19  111.22  3.000
 V1J  H73  C36  O19  106.76  3.000
 V1J  H72  C36  C35  108.07  3.000
 V1J  H73  C36  C35  109.17  3.000
 V1J  O19  C36  C35  114.39  3.000
 V1J  H75  C37  H74  106.81  3.000
 V1J  H75  C37  O19  111.32  3.000
 V1J  H74  C37  O19  110.25  3.000
 V1J  H75  C37  C38  110.12  3.000
 V1J  H74  C37  C38  109.67  3.000
 V1J  O19  C37  C38  108.65  3.000
 V1J  H76  C38  H77  106.62  3.000
 V1J  H76  C38  C39  107.36  3.000
 V1J  H77  C38  C39  109.79  3.000
 V1J  H76  C38  C37  109.25  3.000
 V1J  H77  C38  C37  110.20  3.000
 V1J  C39  C38  C37  113.36  3.000
 V1J  H78  C39  H79  106.80  3.000
 V1J  H78  C39  O20  110.99  3.000
 V1J  H79  C39  O20  111.31  3.000
 V1J  H78  C39  C38  109.39  3.000
 V1J  H79  C39  C38  108.47  3.000
 V1J  O20  C39  C38  109.80  3.000
 V1J  H17  C8   H16  106.82  3.000
 V1J  H17  C8   O5   110.89  3.000
 V1J  H16  C8   O5   111.34  3.000
 V1J  H17  C8   C7   109.53  3.000
 V1J  H16  C8   C7   110.25  3.000
 V1J  O5   C8   C7   108.01  3.000
 V1J  H18  C9   H19  106.92  3.000
 V1J  H18  C9   O5   110.83  3.000
 V1J  H19  C9   O5   111.19  3.000
 V1J  H18  C9   C10  110.02  3.000
 V1J  H19  C9   C10  108.21  3.000
 V1J  O5   C9   C10  109.61  3.000
 V1J  C18  O10  C19  114.05  3.000
 V1J  C21  O11  C20  111.90  3.000
 V1J  C22  O12  C23  117.89  3.000
 V1J  C25  O13  C24  113.66  3.000
 V1J  C26  O14  C27  113.84  3.000
 V1J  C29  O15  C28  114.82  3.000
 V1J  C31  O16  C30  115.49  3.000
 V1J  C33  O17  C32  116.82  3.000
 V1J  C35  O18  C34  113.70  3.000
 V1J  C37  O19  C36  114.43  3.000
 V1J  H1   O20  C39  108.54  3.000
 V1J  H2   O4   C7   108.32  3.000
 V1J  C9   O5   C8   113.25  3.000
 V1J  C11  O6   C10  113.55  3.000
 V1J  C13  O7   C12  113.68  3.000
 V1J  C15  O8   C14  116.55  3.000
 V1J  C17  O9   C16  117.06  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
 V1J  Var_01   C9   O5   C8   C7   -176.88  30.0  1
 V1J  Var_02   C14  C13  O7   C12   177.69  30.0  3
 V1J  Var_03   C10  O6   C11  C12  -179.92  30.0  3
 V1J  Var_04   C15  O8   C14  C13   -72.04  30.0  3
 V1J  Var_05   C11  C12  O7   C13  -160.82  30.0  3
 V1J  Var_06   C16  C15  O8   C14   -88.32  30.0  3
 V1J  Var_07   C17  O9   C16  C15    87.62  30.0  3
 V1J  Var_08   C18  C17  O9   C16   -90.26  30.0  3
 V1J  Var_09   C21  O11  C20  C19  -177.74  30.0  3
 V1J  Var_10   C17  C18  O10  C19   168.49  30.0  2
 V1J  Var_11   C22  O12  C23  C24   102.46  30.0  2
 V1J  Var_12   C26  C25  O13  C24    89.03  30.0  3
 V1J  Var_13   C25  C26  O14  C27    89.83  30.0  1
 V1J  Var_14   C29  O15  C28  C27   -88.47  30.0  3
 V1J  Var_15   C30  O16  C31  C32   -87.50  30.0  1
 V1J  Var_16   C34  C33  O17  C32   -65.59  30.0  3
 V1J  Var_17   C36  C35  O18  C34  -172.13  30.0  1
 V1J  Var_18   C20  C19  O10  C18   -82.79  30.0  3
 V1J  Var_19   C25  O13  C24  C23    84.51  30.0  3
 V1J  Var_20   C21  C22  O12  C23  -109.32  30.0  3
 V1J  Var_21   C28  C27  O14  C26  -171.79  30.0  3
 V1J  Var_22   C30  C29  O15  C28   -89.23  30.0  3
 V1J  Var_23   C31  O16  C30  C29  -158.18  30.0  3
 V1J  Var_24   C8   O5   C9   C10  -179.81  30.0  1
 V1J  Var_25   C9   C10  O6   C11   178.41  30.0  1
 V1J  Var_26   C22  C21  O11  C20  -179.92  30.0  1
 V1J  Var_27   C33  O17  C32  C31    96.71  30.0  3
 V1J  Var_28   C35  O18  C34  C33   170.26  30.0  3
 V1J  Var_29   C37  O19  C36  C35    79.07  30.0  1
 V1J  Var_30   C38  C37  O19  C36   177.04  30.0  1
 V1J  Var_31   O20  C39  C38  C37   -60.70  30.0  1
 V1J  Var_32   O19  C37  C38  C39  -173.59  30.0  3
 V1J  Var_33   O9   C17  C18  O10   -60.89  30.0  2
 V1J  Var_34   O11  C20  C19  O10   -64.89  30.0  1
 V1J  Var_35   O12  C22  C21  O11    73.95  30.0  3
 V1J  Var_36   O13  C24  C23  O12  -179.55  30.0  1
 V1J  Var_37   O14  C26  C25  O13  -173.25  30.0  3
 V1J  Var_38   O15  C28  C27  O14  -175.47  30.0  3
 V1J  Var_39   O16  C30  C29  O15   176.28  30.0  3
 V1J  Var_40   O17  C32  C31  O16   167.13  30.0  3
 V1J  Var_41   O18  C34  C33  O17   -54.50  30.0  1
 V1J  Var_42   O19  C36  C35  O18    63.70  30.0  3
 V1J  Var_43   O5   C8   C7   O4    177.12  30.0  3
 V1J  Var_44   O6   C10  C9   O5    -65.38  30.0  1
 V1J  Var_45   O7   C12  C11  O6     65.19  30.0  3
 V1J  Var_46   O8   C14  C13  O7    -52.44  30.0  1
 V1J  Var_47   O9   C16  C15  O8    176.23  30.0  3
 V1J  Var_48   H26  C13  O7   C12    55.13  30.0  3
 V1J  Var_49   H27  C13  O7   C12   -63.21  30.0  3
 V1J  Var_50   H25  C12  O7   C13   -39.97  30.0  3
 V1J  Var_51   H24  C12  O7   C13    78.85  30.0  3
 V1J  Var_52   H31  C15  O8   C14    34.95  30.0  3
 V1J  Var_53   H30  C15  O8   C14   151.49  30.0  3
 V1J  Var_54   H28  C14  O8   C15   167.41  30.0  1
 V1J  Var_55   H29  C14  O8   C15    51.08  30.0  1
 V1J  Var_56   H35  C17  O9   C16    32.59  30.0  3
 V1J  Var_57   H34  C17  O9   C16   148.97  30.0  3
 V1J  Var_58   H36  C18  O10  C19    46.08  30.0  2
 V1J  Var_59   H37  C18  O10  C19   -72.29  30.0  2
 V1J  Var_60   H51  C25  O13  C24  -150.49  30.0  3
 V1J  Var_61   H50  C25  O13  C24   -33.86  30.0  3
 V1J  Var_62   H52  C26  O14  C27   -33.32  30.0  1
 V1J  Var_63   H53  C26  O14  C27  -150.28  30.0  1
 V1J  Var_64   H67  C33  O17  C32    57.18  30.0  3
 V1J  Var_65   H66  C33  O17  C32   173.25  30.0  3
 V1J  Var_66   H70  C35  O18  C34    68.39  30.0  1
 V1J  Var_67   H71  C35  O18  C34   -49.87  30.0  1
 V1J  Var_68   H32  C16  O9   C17   -36.20  30.0  2
 V1J  Var_69   H33  C16  O9   C17  -152.40  30.0  2
 V1J  Var_70   H38  C19  O10  C18   156.19  30.0  3
 V1J  Var_71   H39  C19  O10  C18    39.64  30.0  3
 V1J  Var_72   H45  C22  O12  C23    15.41  30.0  3
 V1J  Var_73   H44  C22  O12  C23   132.14  30.0  3
 V1J  Var_74   H48  C24  O13  C25   -38.64  30.0  2
 V1J  Var_75   H49  C24  O13  C25  -155.97  30.0  2
 V1J  Var_76   H55  C27  O14  C26   -50.62  30.0  3
 V1J  Var_77   H54  C27  O14  C26    68.38  30.0  3
 V1J  Var_78   H59  C29  O15  C28    32.62  30.0  3
 V1J  Var_79   H58  C29  O15  C28   150.29  30.0  3
 V1J  Var_80   H56  C28  O15  C29   151.95  30.0  2
 V1J  Var_81   H57  C28  O15  C29    34.62  30.0  2
 V1J  Var_82   H22  C11  O6   C10    60.57  30.0  1
 V1J  Var_83   H23  C11  O6   C10   -58.26  30.0  1
 V1J  Var_84   H20  C10  O6   C11    56.92  30.0  1
 V1J  Var_85   H21  C10  O6   C11   -61.87  30.0  1
 V1J  Var_86   H42  C21  O11  C20    60.75  30.0  1
 V1J  Var_87   H43  C21  O11  C20   -57.06  30.0  1
 V1J  Var_88   H40  C20  O11  C21    59.26  30.0  1
 V1J  Var_89   H41  C20  O11  C21   -58.50  30.0  1
 V1J  Var_90   H46  C23  O12  C22   -20.98  30.0  3
 V1J  Var_91   H47  C23  O12  C22  -137.54  30.0  3
 V1J  Var_92   H63  C31  O16  C30    34.76  30.0  3
 V1J  Var_93   H62  C31  O16  C30   151.08  30.0  3
 V1J  Var_94   H60  C30  O16  C31    80.66  30.0  1
 V1J  Var_95   H61  C30  O16  C31   -38.54  30.0  1
 V1J  Var_96   H64  C32  O17  C33   -27.47  30.0  1
 V1J  Var_97   H65  C32  O17  C33  -144.02  30.0  1
 V1J  Var_98   H69  C34  O18  C35   -70.22  30.0  1
 V1J  Var_99   H68  C34  O18  C35    48.11  30.0  1
 V1J  Var_100  H74  C37  O19  C36    56.82  30.0  1
 V1J  Var_101  H75  C37  O19  C36   -61.53  30.0  1
 V1J  Var_102  H79  C39  C38  C37   177.47  30.0  1
 V1J  Var_103  H78  C39  C38  C37    61.32  30.0  1
 V1J  Var_104  H73  C36  O19  C37  -160.06  30.0  3
 V1J  Var_105  H72  C36  O19  C37   -43.72  30.0  3
 V1J  Var_106  H74  C37  C38  C39   -53.02  30.0  3
 V1J  Var_107  H75  C37  C38  C39    64.25  30.0  3
 V1J  Var_108  H19  C9   O5   C8    -60.21  30.0  3
 V1J  Var_109  H18  C9   O5   C8     58.57  30.0  3
 V1J  Var_110  H16  C8   O5   C9     61.93  30.0  3
 V1J  Var_111  H17  C8   O5   C9    -56.86  30.0  3
 V1J  Var_112  H35  C17  C18  O10   174.40  30.0  2
 V1J  Var_113  H34  C17  C18  O10    58.60  30.0  2
 V1J  Var_114  H40  C20  C19  O10    57.99  30.0  1
 V1J  Var_115  H41  C20  C19  O10   174.06  30.0  1
 V1J  Var_116  H45  C22  C21  O11   -51.52  30.0  3
 V1J  Var_117  H44  C22  C21  O11  -167.02  30.0  3
 V1J  Var_118  H38  C19  C20  O11    54.81  30.0  3
 V1J  Var_119  H39  C19  C20  O11   170.92  30.0  3
 V1J  Var_120  H48  C24  C23  O12   -55.30  30.0  1
 V1J  Var_121  H49  C24  C23  O12    62.25  30.0  1
 V1J  Var_122  H42  C21  C22  O12  -164.99  30.0  1
 V1J  Var_123  H43  C21  C22  O12   -49.48  30.0  1
 V1J  Var_124  H46  C23  C24  O13   -55.85  30.0  3
 V1J  Var_125  H47  C23  C24  O13    61.18  30.0  3
 V1J  Var_126  H52  C26  C25  O13   -49.73  30.0  3
 V1J  Var_127  H53  C26  C25  O13    68.17  30.0  3
 V1J  Var_128  H51  C25  C26  O14    67.48  30.0  2
 V1J  Var_129  H50  C25  C26  O14   -49.37  30.0  2
 V1J  Var_130  H56  C28  C27  O14   -57.21  30.0  3
 V1J  Var_131  H57  C28  C27  O14    60.23  30.0  3
 V1J  Var_132  H55  C27  C28  O15    62.37  30.0  1
 V1J  Var_133  H54  C27  C28  O15   -54.89  30.0  1
 V1J  Var_134  H60  C30  C29  O15   -61.39  30.0  3
 V1J  Var_135  H61  C30  C29  O15    56.13  30.0  3
 V1J  Var_136  H59  C29  C30  O16    52.60  30.0  2
 V1J  Var_137  H58  C29  C30  O16   -64.84  30.0  2
 V1J  Var_138  H64  C32  C31  O16   -67.98  30.0  3
 V1J  Var_139  H65  C32  C31  O16    49.16  30.0  3
 V1J  Var_140  H63  C31  C32  O17    43.65  30.0  1
 V1J  Var_141  H62  C31  C32  O17   -74.19  30.0  1
 V1J  Var_142  H69  C34  C33  O17  -176.35  30.0  1
 V1J  Var_143  H68  C34  C33  O17    67.99  30.0  1
 V1J  Var_144  H73  C36  C35  O18   -55.83  30.0  3
 V1J  Var_145  H72  C36  C35  O18  -171.82  30.0  3
 V1J  Var_146  H67  C33  C34  O18  -179.30  30.0  3
 V1J  Var_147  H66  C33  C34  O18    64.57  30.0  3
 V1J  Var_148  H77  C38  C37  O19    62.92  30.0  1
 V1J  Var_149  H76  C38  C37  O19   -53.90  30.0  1
 V1J  Var_150  H70  C35  C36  O19  -174.83  30.0  1
 V1J  Var_151  H71  C35  C36  O19   -58.53  30.0  1
 V1J  Var_152  H77  C38  C39  O20    63.02  30.0  3
 V1J  Var_153  H76  C38  C39  O20   178.55  30.0  3
 V1J  Var_154  H16  C8   C7   O4    -61.02  30.0  3
 V1J  Var_155  H17  C8   C7   O4     56.24  30.0  3
 V1J  Var_156  H15  C7   C8   O5     52.73  30.0  1
 V1J  Var_157  H14  C7   C8   O5    -64.20  30.0  1
 V1J  Var_158  H20  C10  C9   O5     56.87  30.0  1
 V1J  Var_159  H21  C10  C9   O5    173.10  30.0  1
 V1J  Var_160  H25  C12  C11  O6    -56.72  30.0  3
 V1J  Var_161  H24  C12  C11  O6   -172.84  30.0  3
 V1J  Var_162  H19  C9   C10  O6    173.22  30.0  3
 V1J  Var_163  H18  C9   C10  O6     56.73  30.0  3
 V1J  Var_164  H28  C14  C13  O7     65.94  30.0  1
 V1J  Var_165  H29  C14  C13  O7   -178.08  30.0  1
 V1J  Var_166  H22  C11  C12  O7   -173.45  30.0  1
 V1J  Var_167  H23  C11  C12  O7    -56.95  30.0  1
 V1J  Var_168  H26  C13  C14  O8     69.81  30.0  3
 V1J  Var_169  H27  C13  C14  O8   -174.27  30.0  3
 V1J  Var_170  H32  C16  C15  O8    -59.12  30.0  3
 V1J  Var_171  H33  C16  C15  O8     57.78  30.0  3
 V1J  Var_172  H31  C15  C16  O9     51.18  30.0  1
 V1J  Var_173  H30  C15  C16  O9    -66.32  30.0  1
 V1J  Var_174  H36  C18  C17  O9     62.32  30.0  3
 V1J  Var_175  H37  C18  C17  O9    178.15  30.0  3

